Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/672930/Gau-29913.inp" -scrdir="/scratch/webmo-13362/672930/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 29914. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 25-Dec-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------------- C7H6O3 UW-Bootcamp salicylic acid --------------------------------- 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 5 B5 4 A4 3 D3 0 H 6 B6 5 A5 4 D4 0 H 5 B7 4 A6 3 D5 0 H 4 B8 3 A7 2 D6 0 H 3 B9 2 A8 1 D7 0 C 2 B10 1 A9 6 D8 0 O 11 B11 2 A10 1 D9 0 O 11 B12 2 A11 1 D10 0 H 13 B13 11 A12 2 D11 0 O 1 B14 2 A13 3 D12 0 H 15 B15 1 A14 2 D13 0 Variables: B1 1.41233 B2 1.40554 B3 1.37907 B4 1.39806 B5 1.38161 B6 1.08249 B7 1.08377 B8 1.08222 B9 1.08213 B10 1.47433 B11 1.20536 B12 1.37652 B13 0.96972 B14 1.35093 B15 0.97067 A1 118.84763 A2 121.47941 A3 119.10504 A4 120.69206 A5 121.4358 A6 119.98854 A7 120.36231 A8 117.46808 A9 124.80046 A10 126.10045 A11 113.75405 A12 106.81478 A13 124.73425 A14 109.58612 D1 0. D2 0. D3 0. D4 180. D5 180. D6 -180. D7 180. D8 180. D9 -180. D10 0. D11 180. D12 -180. D13 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4123 estimate D2E/DX2 ! ! R2 R(1,6) 1.3989 estimate D2E/DX2 ! ! R3 R(1,15) 1.3509 estimate D2E/DX2 ! ! R4 R(2,3) 1.4055 estimate D2E/DX2 ! ! R5 R(2,11) 1.4743 estimate D2E/DX2 ! ! R6 R(3,4) 1.3791 estimate D2E/DX2 ! ! R7 R(3,10) 1.0821 estimate D2E/DX2 ! ! R8 R(4,5) 1.3981 estimate D2E/DX2 ! ! R9 R(4,9) 1.0822 estimate D2E/DX2 ! ! R10 R(5,6) 1.3816 estimate D2E/DX2 ! ! R11 R(5,8) 1.0838 estimate D2E/DX2 ! ! R12 R(6,7) 1.0825 estimate D2E/DX2 ! ! R13 R(11,12) 1.2054 estimate D2E/DX2 ! ! R14 R(11,13) 1.3765 estimate D2E/DX2 ! ! R15 R(13,14) 0.9697 estimate D2E/DX2 ! ! R16 R(15,16) 0.9707 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.2541 estimate D2E/DX2 ! ! A2 A(2,1,15) 124.7342 estimate D2E/DX2 ! ! A3 A(6,1,15) 116.0116 estimate D2E/DX2 ! ! A4 A(1,2,3) 118.8476 estimate D2E/DX2 ! ! A5 A(1,2,11) 124.8005 estimate D2E/DX2 ! ! A6 A(3,2,11) 116.3519 estimate D2E/DX2 ! ! A7 A(2,3,4) 121.4794 estimate D2E/DX2 ! ! A8 A(2,3,10) 117.4681 estimate D2E/DX2 ! ! A9 A(4,3,10) 121.0525 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.105 estimate D2E/DX2 ! ! A11 A(3,4,9) 120.3623 estimate D2E/DX2 ! ! A12 A(5,4,9) 120.5327 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.6921 estimate D2E/DX2 ! ! A14 A(4,5,8) 119.9885 estimate D2E/DX2 ! ! A15 A(6,5,8) 119.3194 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.6218 estimate D2E/DX2 ! ! A17 A(1,6,7) 117.9424 estimate D2E/DX2 ! ! A18 A(5,6,7) 121.4358 estimate D2E/DX2 ! ! A19 A(2,11,12) 126.1005 estimate D2E/DX2 ! ! A20 A(2,11,13) 113.7541 estimate D2E/DX2 ! ! A21 A(12,11,13) 120.1455 estimate D2E/DX2 ! ! A22 A(11,13,14) 106.8148 estimate D2E/DX2 ! ! A23 A(1,15,16) 109.5861 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,11) 180.0 estimate D2E/DX2 ! ! D3 D(15,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(15,1,2,11) 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(15,1,6,5) 180.0 estimate D2E/DX2 ! ! D8 D(15,1,6,7) 0.0 estimate D2E/DX2 ! ! D9 D(2,1,15,16) 0.0 estimate D2E/DX2 ! ! D10 D(6,1,15,16) 180.0 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D12 D(1,2,3,10) 180.0 estimate D2E/DX2 ! ! D13 D(11,2,3,4) 180.0 estimate D2E/DX2 ! ! D14 D(11,2,3,10) 0.0 estimate D2E/DX2 ! ! D15 D(1,2,11,12) -180.0 estimate D2E/DX2 ! ! D16 D(1,2,11,13) 0.0 estimate D2E/DX2 ! ! D17 D(3,2,11,12) 0.0 estimate D2E/DX2 ! ! D18 D(3,2,11,13) -180.0 estimate D2E/DX2 ! ! D19 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D20 D(2,3,4,9) 180.0 estimate D2E/DX2 ! ! D21 D(10,3,4,5) -180.0 estimate D2E/DX2 ! ! D22 D(10,3,4,9) 0.0 estimate D2E/DX2 ! ! D23 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D24 D(3,4,5,8) 180.0 estimate D2E/DX2 ! ! D25 D(9,4,5,6) 180.0 estimate D2E/DX2 ! ! D26 D(9,4,5,8) 0.0 estimate D2E/DX2 ! ! D27 D(4,5,6,1) 0.0 estimate D2E/DX2 ! ! D28 D(4,5,6,7) 180.0 estimate D2E/DX2 ! ! D29 D(8,5,6,1) 180.0 estimate D2E/DX2 ! ! D30 D(8,5,6,7) 0.0 estimate D2E/DX2 ! ! D31 D(2,11,13,14) 180.0 estimate D2E/DX2 ! ! D32 D(12,11,13,14) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 81 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 1.412331 3 6 0 1.231121 0.000000 2.090479 4 6 0 2.429346 0.000000 1.407773 5 6 0 2.415489 0.000000 0.009777 6 6 0 1.220481 0.000000 -0.683617 7 1 0 1.195702 0.000000 -1.765820 8 1 0 3.348751 0.000000 -0.541195 9 1 0 3.366909 0.000000 1.948305 10 1 0 1.205068 0.000000 3.172297 11 6 0 -1.210639 -0.000000 2.253762 12 8 0 -1.237985 0.000000 3.458809 13 8 0 -2.384995 -0.000000 1.535651 14 1 0 -3.108579 -0.000000 2.181241 15 8 0 -1.110196 0.000000 -0.769719 16 1 0 -1.898664 0.000000 -0.203572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412331 0.000000 3 C 2.426059 1.405540 0.000000 4 C 2.807766 2.429351 1.379069 0.000000 5 C 2.415509 2.793160 2.394170 1.398064 0.000000 6 C 1.398895 2.425402 2.774117 2.415630 1.381607 7 H 2.132562 3.395636 3.856461 3.404933 2.154211 8 H 3.392200 3.876906 3.377879 2.154943 1.083766 9 H 3.889983 3.409303 2.140515 1.082220 2.159419 10 H 3.393472 2.132995 1.082131 2.147650 3.386244 11 C 2.558337 1.474331 2.447213 3.737003 4.264301 12 O 3.673686 2.391794 2.822908 4.201912 5.024310 13 O 2.836622 2.388182 3.658433 4.816040 5.037156 14 H 3.797509 3.202262 4.340649 5.591678 5.935535 15 O 1.350927 2.448240 3.696282 4.155699 3.610827 16 H 1.909546 2.493205 3.880493 4.618236 4.319425 6 7 8 9 10 6 C 0.000000 7 H 1.082486 0.000000 8 H 2.133029 2.476958 0.000000 9 H 3.396199 4.302193 2.489567 0.000000 10 H 3.855945 4.938125 4.287820 2.484293 0.000000 11 C 3.812944 4.684817 5.347879 4.587728 2.584443 12 O 4.817027 5.763643 6.085900 4.846305 2.459796 13 O 4.233747 4.870431 6.098289 5.766688 3.945525 14 H 5.191163 5.840044 7.007764 6.479676 4.426030 15 O 2.332267 2.511849 4.464799 5.237569 4.571645 16 H 3.155870 3.466370 5.258265 5.688307 4.585809 11 12 13 14 15 11 C 0.000000 12 O 1.205358 0.000000 13 O 1.376516 2.239235 0.000000 14 H 1.899325 2.265238 0.969721 0.000000 15 O 3.025148 4.230458 2.634358 3.563943 0.000000 16 H 2.551836 3.721496 1.805938 2.674177 0.970672 16 16 H 0.000000 Stoichiometry C7H6O3 Framework group CS[SG(C7H6O3)] Deg. of freedom 29 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 -0.809977 -0.710621 -0.000000 2 6 0 0.217891 0.257970 0.000000 3 6 0 1.555749 -0.172936 0.000000 4 6 0 1.880643 -1.513188 0.000000 5 6 0 0.853705 -2.461862 0.000000 6 6 0 -0.470482 -2.067695 -0.000000 7 1 0 -1.275082 -2.791847 -0.000000 8 1 0 1.092758 -3.518935 -0.000000 9 1 0 2.917022 -1.824826 0.000000 10 1 0 2.325208 0.587945 0.000000 11 6 0 0.000000 1.716110 0.000000 12 8 0 0.858256 2.562446 0.000000 13 8 0 -1.328013 2.078297 0.000000 14 1 0 -1.354405 3.047659 0.000000 15 8 0 -2.131546 -0.430522 -0.000000 16 1 0 -2.260255 0.531579 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3395277 1.2132647 0.7989396 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 240 symmetry adapted cartesian basis functions of A' symmetry. There are 86 symmetry adapted cartesian basis functions of A" symmetry. There are 220 symmetry adapted basis functions of A' symmetry. There are 86 symmetry adapted basis functions of A" symmetry. 306 basis functions, 468 primitive gaussians, 326 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 502.0580195942 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 306 RedAO= T EigKep= 2.36D-06 NBF= 220 86 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 220 86 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -496.212523613 A.U. after 14 cycles NFock= 14 Conv=0.39D-08 -V/T= 2.0037 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (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 -- -19.19758 -19.16395 -19.12923 -10.32577 -10.26203 Alpha occ. eigenvalues -- -10.20373 -10.19576 -10.19338 -10.18432 -10.18232 Alpha occ. eigenvalues -- -1.13264 -1.08026 -1.04048 -0.87571 -0.78843 Alpha occ. eigenvalues -- -0.76204 -0.68906 -0.63148 -0.61575 -0.57809 Alpha occ. eigenvalues -- -0.52912 -0.51397 -0.49375 -0.47688 -0.46899 Alpha occ. eigenvalues -- -0.45249 -0.43848 -0.42483 -0.40382 -0.38548 Alpha occ. eigenvalues -- -0.36383 -0.35866 -0.34672 -0.30640 -0.27794 Alpha occ. eigenvalues -- -0.24643 Alpha virt. eigenvalues -- -0.06798 -0.01808 -0.01066 0.00589 0.02459 Alpha virt. eigenvalues -- 0.03053 0.03096 0.04326 0.04572 0.05203 Alpha virt. eigenvalues -- 0.06763 0.07528 0.07709 0.08858 0.09156 Alpha virt. eigenvalues -- 0.11658 0.12031 0.12663 0.13073 0.13898 Alpha virt. eigenvalues -- 0.13922 0.14367 0.15840 0.16045 0.16399 Alpha virt. eigenvalues -- 0.16947 0.18376 0.18728 0.18986 0.19747 Alpha virt. eigenvalues -- 0.20021 0.20659 0.21324 0.22094 0.22223 Alpha virt. eigenvalues -- 0.22794 0.23584 0.24600 0.24919 0.25704 Alpha virt. eigenvalues -- 0.26258 0.26823 0.27241 0.28343 0.28720 Alpha virt. eigenvalues -- 0.29418 0.30774 0.31304 0.32169 0.33542 Alpha virt. eigenvalues -- 0.34353 0.35669 0.37601 0.38078 0.39374 Alpha virt. eigenvalues -- 0.43577 0.46266 0.46965 0.47556 0.48406 Alpha virt. eigenvalues -- 0.50510 0.50772 0.51422 0.51854 0.53151 Alpha virt. eigenvalues -- 0.53669 0.56286 0.56625 0.57467 0.57620 Alpha virt. eigenvalues -- 0.59345 0.60268 0.61238 0.61957 0.62118 Alpha virt. eigenvalues -- 0.63191 0.64621 0.65761 0.67922 0.69549 Alpha virt. eigenvalues -- 0.70383 0.71621 0.71826 0.74284 0.75251 Alpha virt. eigenvalues -- 0.76774 0.77991 0.78995 0.79706 0.80189 Alpha virt. eigenvalues -- 0.81895 0.82310 0.82775 0.84715 0.85690 Alpha virt. eigenvalues -- 0.88615 0.91545 0.94422 0.96832 0.98130 Alpha virt. eigenvalues -- 0.99123 1.00128 1.02076 1.04889 1.06151 Alpha virt. eigenvalues -- 1.08322 1.08483 1.10843 1.12477 1.13506 Alpha virt. eigenvalues -- 1.13512 1.15431 1.16504 1.16506 1.18247 Alpha virt. eigenvalues -- 1.21805 1.23801 1.24462 1.27076 1.27321 Alpha virt. eigenvalues -- 1.30018 1.31904 1.33526 1.34512 1.34548 Alpha virt. eigenvalues -- 1.37356 1.37826 1.38418 1.44864 1.47007 Alpha virt. eigenvalues -- 1.48834 1.54668 1.54945 1.55487 1.56485 Alpha virt. eigenvalues -- 1.56758 1.59996 1.63374 1.63480 1.67634 Alpha virt. eigenvalues -- 1.67651 1.68503 1.70257 1.79050 1.79166 Alpha virt. eigenvalues -- 1.85009 1.86863 1.88694 1.91570 1.92529 Alpha virt. eigenvalues -- 1.96861 2.01980 2.05578 2.08021 2.08799 Alpha virt. eigenvalues -- 2.10502 2.19637 2.21931 2.23172 2.26401 Alpha virt. eigenvalues -- 2.30752 2.35478 2.37329 2.47303 2.53611 Alpha virt. eigenvalues -- 2.56794 2.62325 2.62854 2.64961 2.66223 Alpha virt. eigenvalues -- 2.67375 2.69185 2.71874 2.73983 2.75613 Alpha virt. eigenvalues -- 2.76962 2.77395 2.78841 2.82796 2.84031 Alpha virt. eigenvalues -- 2.88140 2.90802 2.91921 2.93100 3.03488 Alpha virt. eigenvalues -- 3.06688 3.08746 3.10128 3.11205 3.12281 Alpha virt. eigenvalues -- 3.16199 3.20676 3.24346 3.26035 3.27952 Alpha virt. eigenvalues -- 3.27975 3.30265 3.32416 3.35468 3.38372 Alpha virt. eigenvalues -- 3.39928 3.42036 3.45300 3.45321 3.47544 Alpha virt. eigenvalues -- 3.51727 3.55490 3.55798 3.58160 3.58342 Alpha virt. eigenvalues -- 3.60022 3.61748 3.61994 3.66257 3.68323 Alpha virt. eigenvalues -- 3.70983 3.74465 3.76450 3.76899 3.80423 Alpha virt. eigenvalues -- 3.84668 3.86930 3.91537 3.94039 3.95097 Alpha virt. eigenvalues -- 3.97921 4.04722 4.05692 4.11904 4.18364 Alpha virt. eigenvalues -- 4.42747 4.55787 4.62878 4.77698 4.83905 Alpha virt. eigenvalues -- 4.93597 5.00885 5.04042 5.25368 5.27806 Alpha virt. eigenvalues -- 5.52045 5.59222 5.81245 6.00420 6.12534 Alpha virt. eigenvalues -- 6.73364 6.78343 6.83987 6.87065 6.92461 Alpha virt. eigenvalues -- 6.96338 7.00805 7.04867 7.06789 7.16031 Alpha virt. eigenvalues -- 7.22640 7.26526 7.32052 7.38600 7.43799 Alpha virt. eigenvalues -- 23.67773 23.95435 24.00870 24.07421 24.12183 Alpha virt. eigenvalues -- 24.14897 24.18108 49.91984 50.00953 50.07410 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 10.262042 -1.966822 -0.450180 -0.507140 0.657282 -2.046250 2 C -1.966822 7.803831 -0.100804 0.145095 -0.712821 0.469977 3 C -0.450180 -0.100804 7.525038 -0.449621 0.296484 -0.552900 4 C -0.507140 0.145095 -0.449621 5.885187 0.193985 0.413146 5 C 0.657282 -0.712821 0.296484 0.193985 5.317772 0.061332 6 C -2.046250 0.469977 -0.552900 0.413146 0.061332 7.392406 7 H -0.067918 0.017230 -0.009522 0.021044 -0.082326 0.466162 8 H 0.014223 0.001627 0.014138 -0.056756 0.422198 -0.059675 9 H -0.014125 0.036174 -0.080408 0.443467 -0.078043 0.031498 10 H 0.008813 -0.065697 0.455340 -0.074038 0.032182 -0.011933 11 C 0.178561 -0.319906 -0.000572 0.006141 0.022766 -0.153412 12 O -0.044114 0.020980 -0.103819 0.092677 -0.009303 0.026795 13 O -0.173432 0.246105 0.007373 -0.004090 0.004832 0.030840 14 H 0.022383 -0.084764 0.008944 0.003860 0.000420 -0.001857 15 O 0.509994 -0.158907 -0.050757 -0.000745 -0.026266 -0.297507 16 H -0.070523 -0.022132 -0.006993 -0.000553 0.000195 0.114286 7 8 9 10 11 12 1 C -0.067918 0.014223 -0.014125 0.008813 0.178561 -0.044114 2 C 0.017230 0.001627 0.036174 -0.065697 -0.319906 0.020980 3 C -0.009522 0.014138 -0.080408 0.455340 -0.000572 -0.103819 4 C 0.021044 -0.056756 0.443467 -0.074038 0.006141 0.092677 5 C -0.082326 0.422198 -0.078043 0.032182 0.022766 -0.009303 6 C 0.466162 -0.059675 0.031498 -0.011933 -0.153412 0.026795 7 H 0.558994 -0.006171 -0.000354 0.000083 0.000924 0.000003 8 H -0.006171 0.583302 -0.004972 -0.000404 0.000657 0.000008 9 H -0.000354 -0.004972 0.580198 -0.005176 0.002754 -0.000034 10 H 0.000083 -0.000404 -0.005176 0.536492 -0.007447 0.005513 11 C 0.000924 0.000657 0.002754 -0.007447 5.172203 0.311646 12 O 0.000003 0.000008 -0.000034 0.005513 0.311646 8.275433 13 O 0.000098 -0.000001 0.000042 0.000625 0.032696 -0.072611 14 H -0.000006 0.000000 -0.000001 -0.000162 0.042819 0.008811 15 O -0.000063 -0.000623 0.000175 -0.000200 0.040280 -0.003923 16 H 0.000142 0.000028 -0.000005 -0.000081 -0.003784 0.005491 13 14 15 16 1 C -0.173432 0.022383 0.509994 -0.070523 2 C 0.246105 -0.084764 -0.158907 -0.022132 3 C 0.007373 0.008944 -0.050757 -0.006993 4 C -0.004090 0.003860 -0.000745 -0.000553 5 C 0.004832 0.000420 -0.026266 0.000195 6 C 0.030840 -0.001857 -0.297507 0.114286 7 H 0.000098 -0.000006 -0.000063 0.000142 8 H -0.000001 0.000000 -0.000623 0.000028 9 H 0.000042 -0.000001 0.000175 -0.000005 10 H 0.000625 -0.000162 -0.000200 -0.000081 11 C 0.032696 0.042819 0.040280 -0.003784 12 O -0.072611 0.008811 -0.003923 0.005491 13 O 8.215691 0.228293 0.015981 0.015747 14 H 0.228293 0.421375 0.003283 0.003190 15 O 0.015981 0.003283 8.200448 0.264618 16 H 0.015747 0.003190 0.264618 0.349976 Mulliken charges: 1 1 C -0.312793 2 C 0.690834 3 C -0.501741 4 C -0.111658 5 C -0.100690 6 C 0.117092 7 H 0.101679 8 H 0.092421 9 H 0.088813 10 H 0.126088 11 C 0.673673 12 O -0.513552 13 O -0.548187 14 H 0.343411 15 O -0.495789 16 H 0.350399 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.312793 2 C 0.690834 3 C -0.375653 4 C -0.022845 5 C -0.008270 6 C 0.218772 11 C 0.673673 12 O -0.513552 13 O -0.204777 15 O -0.145389 Electronic spatial extent (au): = 1356.1172 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6135 Y= -0.4995 Z= -0.0000 Tot= 0.7912 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.4016 YY= -51.7367 ZZ= -60.1354 XY= -9.8441 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3104 YY= 4.3545 ZZ= -4.0441 XY= -9.8441 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0729 YYY= 6.3434 ZZZ= -0.0000 XYY= -26.5460 XXY= 8.9063 XXZ= 0.0000 XZZ= -6.0836 YZZ= 11.0115 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -601.7595 YYYY= -950.6726 ZZZZ= -64.4058 XXXY= 30.4580 XXXZ= -0.0000 YYYX= -23.9574 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -257.7657 XXZZ= -123.7660 YYZZ= -198.5148 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 26.1135 N-N= 5.020580195942D+02 E-N=-2.165045062830D+03 KE= 4.943696423920D+02 Symmetry A' KE= 4.748951581261D+02 Symmetry A" KE= 1.947448426589D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008127 -0.000000000 -0.000014891 2 6 -0.000004596 -0.000000000 0.000004088 3 6 -0.000011492 -0.000000000 -0.000011475 4 6 -0.000002180 -0.000000000 0.000013466 5 6 -0.000006713 -0.000000000 -0.000000775 6 6 0.000008433 0.000000000 0.000004962 7 1 -0.000001331 -0.000000000 -0.000002183 8 1 -0.000000785 0.000000000 -0.000003366 9 1 -0.000002253 -0.000000000 0.000000027 10 1 -0.000003262 -0.000000000 0.000004670 11 6 0.000100018 0.000000000 0.000094063 12 8 -0.000003683 0.000000000 -0.000040269 13 8 -0.000068146 -0.000000000 -0.000062923 14 1 0.000000405 -0.000000000 0.000011823 15 8 0.000032352 0.000000000 -0.000001837 16 1 -0.000028637 -0.000000000 0.000004621 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100018 RMS 0.000025858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000083540 RMS 0.000013502 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01106 0.01378 0.01710 0.01988 0.02002 Eigenvalues --- 0.02068 0.02163 0.02166 0.02209 0.02228 Eigenvalues --- 0.02247 0.02285 0.02341 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22481 0.24473 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.35227 0.35543 0.35696 0.35727 Eigenvalues --- 0.35738 0.41136 0.42114 0.44681 0.45565 Eigenvalues --- 0.47718 0.48702 0.49745 0.53240 0.53434 Eigenvalues --- 0.54825 1.02176 RFO step: Lambda=-3.19453215D-08 EMin= 1.10550514D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010043 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.59D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66892 0.00001 0.00000 0.00002 0.00002 2.66894 R2 2.64353 -0.00000 0.00000 -0.00000 -0.00000 2.64353 R3 2.55288 -0.00000 0.00000 -0.00001 -0.00001 2.55287 R4 2.65609 -0.00002 0.00000 -0.00004 -0.00004 2.65604 R5 2.78608 -0.00002 0.00000 -0.00006 -0.00006 2.78602 R6 2.60606 -0.00001 0.00000 -0.00002 -0.00002 2.60604 R7 2.04493 0.00000 0.00000 0.00001 0.00001 2.04494 R8 2.64196 0.00001 0.00000 0.00001 0.00001 2.64197 R9 2.04510 -0.00000 0.00000 -0.00001 -0.00001 2.04509 R10 2.61086 -0.00000 0.00000 -0.00001 -0.00001 2.61085 R11 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R12 2.04560 0.00000 0.00000 0.00001 0.00001 2.04561 R13 2.27780 -0.00004 0.00000 -0.00004 -0.00004 2.27776 R14 2.60124 0.00008 0.00000 0.00017 0.00017 2.60141 R15 1.83251 0.00001 0.00000 0.00001 0.00001 1.83252 R16 1.83430 0.00003 0.00000 0.00005 0.00005 1.83435 A1 2.08138 -0.00001 0.00000 -0.00004 -0.00004 2.08134 A2 2.17702 0.00002 0.00000 0.00006 0.00006 2.17708 A3 2.02479 -0.00001 0.00000 -0.00002 -0.00002 2.02476 A4 2.07428 0.00001 0.00000 0.00003 0.00003 2.07431 A5 2.17818 0.00002 0.00000 0.00008 0.00008 2.17826 A6 2.03072 -0.00003 0.00000 -0.00011 -0.00011 2.03062 A7 2.12022 0.00000 0.00000 0.00001 0.00001 2.12023 A8 2.05020 -0.00000 0.00000 -0.00002 -0.00002 2.05018 A9 2.11276 0.00000 0.00000 0.00001 0.00001 2.11278 A10 2.07878 -0.00000 0.00000 -0.00002 -0.00002 2.07875 A11 2.10072 0.00000 0.00000 0.00001 0.00001 2.10073 A12 2.10369 0.00000 0.00000 0.00001 0.00001 2.10371 A13 2.10647 0.00000 0.00000 0.00001 0.00001 2.10649 A14 2.09420 0.00000 0.00000 0.00002 0.00002 2.09421 A15 2.08252 -0.00001 0.00000 -0.00003 -0.00003 2.08249 A16 2.10525 0.00000 0.00000 0.00001 0.00001 2.10525 A17 2.05848 -0.00000 0.00000 -0.00002 -0.00002 2.05847 A18 2.11945 0.00000 0.00000 0.00001 0.00001 2.11946 A19 2.20087 0.00001 0.00000 0.00003 0.00003 2.20090 A20 1.98538 -0.00000 0.00000 -0.00002 -0.00002 1.98537 A21 2.09693 -0.00000 0.00000 -0.00001 -0.00001 2.09692 A22 1.86427 -0.00002 0.00000 -0.00011 -0.00011 1.86416 A23 1.91264 0.00002 0.00000 0.00015 0.00015 1.91278 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 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 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D20 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D21 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D23 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 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 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D31 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000486 0.001800 YES RMS Displacement 0.000100 0.001200 YES Predicted change in Energy=-1.597266D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4123 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3989 -DE/DX = 0.0 ! ! R3 R(1,15) 1.3509 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4055 -DE/DX = 0.0 ! ! R5 R(2,11) 1.4743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3791 -DE/DX = 0.0 ! ! R7 R(3,10) 1.0821 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3981 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0822 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3816 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0838 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0825 -DE/DX = 0.0 ! ! R13 R(11,12) 1.2054 -DE/DX = 0.0 ! ! R14 R(11,13) 1.3765 -DE/DX = 0.0001 ! ! R15 R(13,14) 0.9697 -DE/DX = 0.0 ! ! R16 R(15,16) 0.9707 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.2541 -DE/DX = 0.0 ! ! A2 A(2,1,15) 124.7342 -DE/DX = 0.0 ! ! A3 A(6,1,15) 116.0116 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.8476 -DE/DX = 0.0 ! ! A5 A(1,2,11) 124.8005 -DE/DX = 0.0 ! ! A6 A(3,2,11) 116.3519 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4794 -DE/DX = 0.0 ! ! A8 A(2,3,10) 117.4681 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.0525 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.105 -DE/DX = 0.0 ! ! A11 A(3,4,9) 120.3623 -DE/DX = 0.0 ! ! A12 A(5,4,9) 120.5327 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.6921 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.9885 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.3194 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.6218 -DE/DX = 0.0 ! ! A17 A(1,6,7) 117.9424 -DE/DX = 0.0 ! ! A18 A(5,6,7) 121.4358 -DE/DX = 0.0 ! ! A19 A(2,11,12) 126.1005 -DE/DX = 0.0 ! ! A20 A(2,11,13) 113.7541 -DE/DX = 0.0 ! ! A21 A(12,11,13) 120.1455 -DE/DX = 0.0 ! ! A22 A(11,13,14) 106.8148 -DE/DX = 0.0 ! ! A23 A(1,15,16) 109.5861 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) 180.0 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(15,1,2,11) 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(15,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(15,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(2,1,15,16) 0.0 -DE/DX = 0.0 ! ! D10 D(6,1,15,16) 180.0 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) 180.0 -DE/DX = 0.0 ! ! D13 D(11,2,3,4) 180.0 -DE/DX = 0.0 ! ! D14 D(11,2,3,10) 0.0 -DE/DX = 0.0 ! ! D15 D(1,2,11,12) 180.0 -DE/DX = 0.0 ! ! D16 D(1,2,11,13) 0.0 -DE/DX = 0.0 ! ! D17 D(3,2,11,12) 0.0 -DE/DX = 0.0 ! ! D18 D(3,2,11,13) 180.0 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D20 D(2,3,4,9) 180.0 -DE/DX = 0.0 ! ! D21 D(10,3,4,5) 180.0 -DE/DX = 0.0 ! ! D22 D(10,3,4,9) 0.0 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D24 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D25 D(9,4,5,6) 180.0 -DE/DX = 0.0 ! ! D26 D(9,4,5,8) 0.0 -DE/DX = 0.0 ! ! D27 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D28 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D29 D(8,5,6,1) 180.0 -DE/DX = 0.0 ! ! D30 D(8,5,6,7) 0.0 -DE/DX = 0.0 ! ! D31 D(2,11,13,14) 180.0 -DE/DX = 0.0 ! ! D32 D(12,11,13,14) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- 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 1.412331 3 6 0 1.231121 0.000000 2.090479 4 6 0 2.429346 0.000000 1.407773 5 6 0 2.415489 0.000000 0.009777 6 6 0 1.220481 0.000000 -0.683617 7 1 0 1.195702 0.000000 -1.765820 8 1 0 3.348751 0.000000 -0.541195 9 1 0 3.366909 0.000000 1.948305 10 1 0 1.205068 -0.000000 3.172297 11 6 0 -1.210639 -0.000000 2.253762 12 8 0 -1.237985 -0.000000 3.458809 13 8 0 -2.384995 -0.000000 1.535651 14 1 0 -3.108579 -0.000000 2.181241 15 8 0 -1.110196 -0.000000 -0.769719 16 1 0 -1.898664 -0.000000 -0.203572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412331 0.000000 3 C 2.426059 1.405540 0.000000 4 C 2.807766 2.429351 1.379069 0.000000 5 C 2.415509 2.793160 2.394170 1.398064 0.000000 6 C 1.398895 2.425402 2.774117 2.415630 1.381607 7 H 2.132562 3.395636 3.856461 3.404933 2.154211 8 H 3.392200 3.876906 3.377879 2.154943 1.083766 9 H 3.889983 3.409303 2.140515 1.082220 2.159419 10 H 3.393472 2.132995 1.082131 2.147650 3.386244 11 C 2.558337 1.474331 2.447213 3.737003 4.264301 12 O 3.673686 2.391794 2.822908 4.201912 5.024310 13 O 2.836622 2.388182 3.658433 4.816040 5.037156 14 H 3.797509 3.202262 4.340649 5.591678 5.935535 15 O 1.350927 2.448240 3.696282 4.155699 3.610827 16 H 1.909546 2.493205 3.880493 4.618236 4.319425 6 7 8 9 10 6 C 0.000000 7 H 1.082486 0.000000 8 H 2.133029 2.476958 0.000000 9 H 3.396199 4.302193 2.489567 0.000000 10 H 3.855945 4.938125 4.287820 2.484293 0.000000 11 C 3.812944 4.684817 5.347879 4.587728 2.584443 12 O 4.817027 5.763643 6.085900 4.846305 2.459796 13 O 4.233747 4.870431 6.098289 5.766688 3.945525 14 H 5.191163 5.840044 7.007764 6.479676 4.426030 15 O 2.332267 2.511849 4.464799 5.237569 4.571645 16 H 3.155870 3.466370 5.258265 5.688307 4.585809 11 12 13 14 15 11 C 0.000000 12 O 1.205358 0.000000 13 O 1.376516 2.239235 0.000000 14 H 1.899325 2.265238 0.969721 0.000000 15 O 3.025148 4.230458 2.634358 3.563943 0.000000 16 H 2.551836 3.721496 1.805938 2.674177 0.970672 16 16 H 0.000000 Stoichiometry C7H6O3 Framework group CS[SG(C7H6O3)] Deg. of freedom 29 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 -0.160246 -1.065535 -0.000000 2 6 0 -0.000000 0.337676 0.000000 3 6 0 1.300115 0.871759 0.000000 4 6 0 2.413141 0.057507 0.000000 5 6 0 2.240753 -1.329888 0.000000 6 6 0 0.974789 -1.883217 0.000000 7 1 0 0.827381 -2.955619 0.000000 8 1 0 3.105474 -1.983193 0.000000 9 1 0 3.405979 0.488172 0.000000 10 1 0 1.396976 1.949546 0.000000 11 6 0 -1.107350 1.311034 -0.000000 12 8 0 -0.997792 2.511402 -0.000000 13 8 0 -2.355602 0.730806 -0.000000 14 1 0 -3.001262 1.454326 -0.000000 15 8 0 -1.350607 -1.704318 -0.000000 16 1 0 -2.069747 -1.052366 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3395277 1.2132647 0.7989396 B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 H,6,B6,5,A5,4,D4,0 H,5,B7,4,A6,3,D5,0 H,4,B8,3,A7,2,D6,0 H,3,B9,2,A8,1,D7,0 C,2,B10,1,A9,6,D8,0 O,11,B11,2,A10,1,D9,0 O,11,B12,2,A11,1,D10,0 H,13,B13,11,A12,2,D11,0 O,1,B14,2,A13,3,D12,0 H,15,B15,1,A14,2,D13,0 Variables: B1=1.41233137 B2=1.40554019 B3=1.37906939 B4=1.39806433 B5=1.38160735 B6=1.08248593 B7=1.08376577 B8=1.08221954 B9=1.08213102 B10=1.47433055 B11=1.20535784 B12=1.37651631 B13=0.96972103 B14=1.35092657 B15=0.97067194 A1=118.8476315 A2=121.4794097 A3=119.1050368 A4=120.6920577 A5=121.435802 A6=119.9885372 A7=120.3623132 A8=117.4680811 A9=124.80046 A10=126.1004531 A11=113.7540543 A12=106.8147792 A13=124.734248 A14=109.586116 D1=0. D2=0. D3=0. D4=180. D5=180. D6=180. D7=180. D8=180. D9=180. D10=0. D11=180. D12=180. D13=0. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\FOpt\RB3LYP\6-311+G(2d,p)\C7H6O3\BESSELMAN\25-Dec -2021\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C7H6O3 UW- Bootcamp salicylic acid\\0,1\C,0.,-0.0000000015,0.\C,0.,-0.0000000042, 1.412331373\C,1.231120919,0.0000000006,2.0904792203\C,2.4293463974,0.0 00000008,1.4077727707\C,2.4154888586,0.0000000107,0.009777117\C,1.2204 812825,0.000000006,-0.6836172584\H,1.1957022096,0.0000000081,-1.765819 5447\H,3.3487505728,0.0000000165,-0.5411954892\H,3.3669089444,0.000000 0116,1.9483054659\H,1.205068214,-0.0000000017,3.1722965796\C,-1.210638 6097,-0.000000012,2.2537615408\O,-1.2379848201,-0.0000000145,3.4588091 412\O,-2.3849954817,-0.0000000165,1.5356507669\H,-3.1085786795,-0.0000 000214,2.1812405965\O,-1.1101963334,-0.0000000055,-0.7697185789\H,-1.8 986642982,-0.0000000106,-0.2035716975\\Version=ES64L-G16RevC.01\State= 1-A'\HF=-496.2125236\RMSD=3.896e-09\RMSF=2.586e-05\Dipole=-0.0225162,0 .,-0.3104534\Quadrupole=8.9122257,-3.0067244,-5.9055013,0.,-1.2968429, 0.\PG=CS [SG(C7H6O3)]\\@ The archive entry for this job was punched. SI MONUMENTUM REQUIRIS, CIRCUMSPICE -- FROM SIR CHRISTOPHER WREN'S TOMBSTONE Job cpu time: 0 days 0 hours 13 minutes 24.9 seconds. Elapsed time: 0 days 0 hours 1 minutes 7.4 seconds. File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Sat Dec 25 15:21:28 2021. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/672930/Gau-29914.chk" --------------------------------- C7H6O3 UW-Bootcamp salicylic acid --------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.,-0.0000000015,0. C,0,0.,-0.0000000042,1.412331373 C,0,1.231120919,0.0000000006,2.0904792203 C,0,2.4293463974,0.000000008,1.4077727707 C,0,2.4154888586,0.0000000107,0.009777117 C,0,1.2204812825,0.000000006,-0.6836172584 H,0,1.1957022096,0.0000000081,-1.7658195447 H,0,3.3487505728,0.0000000165,-0.5411954892 H,0,3.3669089444,0.0000000116,1.9483054659 H,0,1.205068214,-0.0000000017,3.1722965796 C,0,-1.2106386097,-0.000000012,2.2537615408 O,0,-1.2379848201,-0.0000000145,3.4588091412 O,0,-2.3849954817,-0.0000000165,1.5356507669 H,0,-3.1085786795,-0.0000000214,2.1812405965 O,0,-1.1101963334,-0.0000000055,-0.7697185789 H,0,-1.8986642982,-0.0000000106,-0.2035716975 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4123 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3989 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.3509 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4055 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.4743 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3791 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.0821 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3981 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.0822 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3816 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.0838 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0825 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.2054 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.3765 calculate D2E/DX2 analytically ! ! R15 R(13,14) 0.9697 calculate D2E/DX2 analytically ! ! R16 R(15,16) 0.9707 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.2541 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 124.7342 calculate D2E/DX2 analytically ! ! A3 A(6,1,15) 116.0116 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.8476 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 124.8005 calculate D2E/DX2 analytically ! ! A6 A(3,2,11) 116.3519 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.4794 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 117.4681 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.0525 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.105 calculate D2E/DX2 analytically ! ! A11 A(3,4,9) 120.3623 calculate D2E/DX2 analytically ! ! A12 A(5,4,9) 120.5327 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.6921 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 119.9885 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 119.3194 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.6218 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 117.9424 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 121.4358 calculate D2E/DX2 analytically ! ! A19 A(2,11,12) 126.1005 calculate D2E/DX2 analytically ! ! A20 A(2,11,13) 113.7541 calculate D2E/DX2 analytically ! ! A21 A(12,11,13) 120.1455 calculate D2E/DX2 analytically ! ! A22 A(11,13,14) 106.8148 calculate D2E/DX2 analytically ! ! A23 A(1,15,16) 109.5861 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,11) 180.0 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,11) 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(15,1,6,5) 180.0 calculate D2E/DX2 analytically ! ! D8 D(15,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D9 D(2,1,15,16) 0.0 calculate D2E/DX2 analytically ! ! D10 D(6,1,15,16) 180.0 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,10) 180.0 calculate D2E/DX2 analytically ! ! D13 D(11,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D14 D(11,2,3,10) 0.0 calculate D2E/DX2 analytically ! ! D15 D(1,2,11,12) 180.0 calculate D2E/DX2 analytically ! ! D16 D(1,2,11,13) 0.0 calculate D2E/DX2 analytically ! ! D17 D(3,2,11,12) 0.0 calculate D2E/DX2 analytically ! ! D18 D(3,2,11,13) 180.0 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,9) 180.0 calculate D2E/DX2 analytically ! ! D21 D(10,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D22 D(10,3,4,9) 0.0 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,8) 180.0 calculate D2E/DX2 analytically ! ! D25 D(9,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D26 D(9,4,5,8) 0.0 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D29 D(8,5,6,1) 180.0 calculate D2E/DX2 analytically ! ! D30 D(8,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D31 D(2,11,13,14) 180.0 calculate D2E/DX2 analytically ! ! D32 D(12,11,13,14) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 -0.000000 -0.000000 2 6 0 0.000000 -0.000000 1.412331 3 6 0 1.231121 0.000000 2.090479 4 6 0 2.429346 0.000000 1.407773 5 6 0 2.415489 0.000000 0.009777 6 6 0 1.220481 0.000000 -0.683617 7 1 0 1.195702 0.000000 -1.765820 8 1 0 3.348751 0.000000 -0.541195 9 1 0 3.366909 0.000000 1.948305 10 1 0 1.205068 -0.000000 3.172297 11 6 0 -1.210639 -0.000000 2.253762 12 8 0 -1.237985 -0.000000 3.458809 13 8 0 -2.384995 -0.000000 1.535651 14 1 0 -3.108579 -0.000000 2.181241 15 8 0 -1.110196 -0.000000 -0.769719 16 1 0 -1.898664 -0.000000 -0.203572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412331 0.000000 3 C 2.426059 1.405540 0.000000 4 C 2.807766 2.429351 1.379069 0.000000 5 C 2.415509 2.793160 2.394170 1.398064 0.000000 6 C 1.398895 2.425402 2.774117 2.415630 1.381607 7 H 2.132562 3.395636 3.856461 3.404933 2.154211 8 H 3.392200 3.876906 3.377879 2.154943 1.083766 9 H 3.889983 3.409303 2.140515 1.082220 2.159419 10 H 3.393472 2.132995 1.082131 2.147650 3.386244 11 C 2.558337 1.474331 2.447213 3.737003 4.264301 12 O 3.673686 2.391794 2.822908 4.201912 5.024310 13 O 2.836622 2.388182 3.658433 4.816040 5.037156 14 H 3.797509 3.202262 4.340649 5.591678 5.935535 15 O 1.350927 2.448240 3.696282 4.155699 3.610827 16 H 1.909546 2.493205 3.880493 4.618236 4.319425 6 7 8 9 10 6 C 0.000000 7 H 1.082486 0.000000 8 H 2.133029 2.476958 0.000000 9 H 3.396199 4.302193 2.489567 0.000000 10 H 3.855945 4.938125 4.287820 2.484293 0.000000 11 C 3.812944 4.684817 5.347879 4.587728 2.584443 12 O 4.817027 5.763643 6.085900 4.846305 2.459796 13 O 4.233747 4.870431 6.098289 5.766688 3.945525 14 H 5.191163 5.840044 7.007764 6.479676 4.426030 15 O 2.332267 2.511849 4.464799 5.237569 4.571645 16 H 3.155870 3.466370 5.258265 5.688307 4.585809 11 12 13 14 15 11 C 0.000000 12 O 1.205358 0.000000 13 O 1.376516 2.239235 0.000000 14 H 1.899325 2.265238 0.969721 0.000000 15 O 3.025148 4.230458 2.634358 3.563943 0.000000 16 H 2.551836 3.721496 1.805938 2.674177 0.970672 16 16 H 0.000000 Stoichiometry C7H6O3 Framework group CS[SG(C7H6O3)] Deg. of freedom 29 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 -0.160246 -1.065535 0.000000 2 6 0 -0.000000 0.337676 -0.000000 3 6 0 1.300115 0.871759 -0.000000 4 6 0 2.413141 0.057507 -0.000000 5 6 0 2.240753 -1.329888 0.000000 6 6 0 0.974789 -1.883217 0.000000 7 1 0 0.827381 -2.955619 0.000000 8 1 0 3.105474 -1.983193 0.000000 9 1 0 3.405979 0.488172 -0.000000 10 1 0 1.396976 1.949546 -0.000000 11 6 0 -1.107350 1.311034 -0.000000 12 8 0 -0.997792 2.511402 -0.000000 13 8 0 -2.355602 0.730806 -0.000000 14 1 0 -3.001262 1.454326 -0.000000 15 8 0 -1.350607 -1.704318 0.000000 16 1 0 -2.069747 -1.052366 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3395277 1.2132647 0.7989396 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 240 symmetry adapted cartesian basis functions of A' symmetry. There are 86 symmetry adapted cartesian basis functions of A" symmetry. There are 220 symmetry adapted basis functions of A' symmetry. There are 86 symmetry adapted basis functions of A" symmetry. 306 basis functions, 468 primitive gaussians, 326 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 502.0580195942 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 306 RedAO= T EigKep= 2.36D-06 NBF= 220 86 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 220 86 Initial guess from the checkpoint file: "/scratch/webmo-13362/672930/Gau-29914.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.939137 -0.000000 0.000000 -0.343543 Ang= -40.19 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -496.212519060 A.U. after 4 cycles NFock= 4 Conv=0.81D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 306 NOA= 36 NOB= 36 NVA= 270 NVB= 270 **** Warning!!: The largest alpha MO coefficient is 0.16959823D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 1.91D-14 1.96D-09 XBig12= 1.54D+02 8.23D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 1.91D-14 1.96D-09 XBig12= 4.31D+01 1.22D+00. 48 vectors produced by pass 2 Test12= 1.91D-14 1.96D-09 XBig12= 5.74D-01 1.02D-01. 48 vectors produced by pass 3 Test12= 1.91D-14 1.96D-09 XBig12= 3.90D-03 9.70D-03. 48 vectors produced by pass 4 Test12= 1.91D-14 1.96D-09 XBig12= 1.29D-05 5.06D-04. 47 vectors produced by pass 5 Test12= 1.91D-14 1.96D-09 XBig12= 1.65D-08 1.16D-05. 20 vectors produced by pass 6 Test12= 1.91D-14 1.96D-09 XBig12= 1.76D-11 5.40D-07. 3 vectors produced by pass 7 Test12= 1.91D-14 1.96D-09 XBig12= 2.12D-14 2.00D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 310 with 51 vectors. Isotropic polarizability for W= 0.000000 94.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (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 -- -19.19758 -19.16395 -19.12922 -10.32577 -10.26203 Alpha occ. eigenvalues -- -10.20373 -10.19576 -10.19338 -10.18431 -10.18232 Alpha occ. eigenvalues -- -1.13264 -1.08026 -1.04048 -0.87571 -0.78843 Alpha occ. eigenvalues -- -0.76204 -0.68906 -0.63148 -0.61575 -0.57808 Alpha occ. eigenvalues -- -0.52912 -0.51397 -0.49375 -0.47688 -0.46899 Alpha occ. eigenvalues -- -0.45249 -0.43847 -0.42483 -0.40382 -0.38548 Alpha occ. eigenvalues -- -0.36383 -0.35866 -0.34672 -0.30640 -0.27794 Alpha occ. eigenvalues -- -0.24642 Alpha virt. eigenvalues -- -0.06798 -0.01808 -0.01066 0.00589 0.02459 Alpha virt. eigenvalues -- 0.03054 0.03096 0.04327 0.04575 0.05205 Alpha virt. eigenvalues -- 0.06765 0.07532 0.07710 0.08859 0.09158 Alpha virt. eigenvalues -- 0.11658 0.12035 0.12664 0.13075 0.13900 Alpha virt. eigenvalues -- 0.13922 0.14367 0.15841 0.16046 0.16403 Alpha virt. eigenvalues -- 0.16946 0.18377 0.18728 0.18987 0.19747 Alpha virt. eigenvalues -- 0.20023 0.20661 0.21325 0.22094 0.22223 Alpha virt. eigenvalues -- 0.22799 0.23585 0.24602 0.24924 0.25705 Alpha virt. eigenvalues -- 0.26259 0.26823 0.27242 0.28346 0.28721 Alpha virt. eigenvalues -- 0.29419 0.30774 0.31304 0.32170 0.33542 Alpha virt. eigenvalues -- 0.34353 0.35669 0.37602 0.38078 0.39374 Alpha virt. eigenvalues -- 0.43577 0.46266 0.46965 0.47557 0.48407 Alpha virt. eigenvalues -- 0.50510 0.50772 0.51423 0.51854 0.53151 Alpha virt. eigenvalues -- 0.53669 0.56287 0.56625 0.57467 0.57624 Alpha virt. eigenvalues -- 0.59346 0.60272 0.61239 0.61958 0.62118 Alpha virt. eigenvalues -- 0.63191 0.64621 0.65761 0.67922 0.69549 Alpha virt. eigenvalues -- 0.70384 0.71621 0.71826 0.74285 0.75251 Alpha virt. eigenvalues -- 0.76774 0.77991 0.78995 0.79706 0.80190 Alpha virt. eigenvalues -- 0.81895 0.82310 0.82775 0.84716 0.85690 Alpha virt. eigenvalues -- 0.88615 0.91545 0.94422 0.96832 0.98130 Alpha virt. eigenvalues -- 0.99124 1.00128 1.02076 1.04889 1.06151 Alpha virt. eigenvalues -- 1.08322 1.08483 1.10843 1.12477 1.13506 Alpha virt. eigenvalues -- 1.13512 1.15431 1.16504 1.16506 1.18248 Alpha virt. eigenvalues -- 1.21806 1.23801 1.24462 1.27076 1.27321 Alpha virt. eigenvalues -- 1.30018 1.31905 1.33526 1.34512 1.34548 Alpha virt. eigenvalues -- 1.37356 1.37827 1.38418 1.44865 1.47007 Alpha virt. eigenvalues -- 1.48834 1.54668 1.54945 1.55487 1.56486 Alpha virt. eigenvalues -- 1.56758 1.59997 1.63374 1.63480 1.67634 Alpha virt. eigenvalues -- 1.67651 1.68503 1.70257 1.79050 1.79166 Alpha virt. eigenvalues -- 1.85009 1.86862 1.88694 1.91570 1.92529 Alpha virt. eigenvalues -- 1.96861 2.01980 2.05578 2.08022 2.08799 Alpha virt. eigenvalues -- 2.10502 2.19637 2.21931 2.23172 2.26401 Alpha virt. eigenvalues -- 2.30752 2.35478 2.37329 2.47303 2.53612 Alpha virt. eigenvalues -- 2.56794 2.62325 2.62854 2.64961 2.66223 Alpha virt. eigenvalues -- 2.67375 2.69185 2.71874 2.73983 2.75613 Alpha virt. eigenvalues -- 2.76962 2.77395 2.78841 2.82796 2.84031 Alpha virt. eigenvalues -- 2.88140 2.90802 2.91921 2.93100 3.03488 Alpha virt. eigenvalues -- 3.06688 3.08746 3.10128 3.11205 3.12281 Alpha virt. eigenvalues -- 3.16200 3.20676 3.24346 3.26035 3.27952 Alpha virt. eigenvalues -- 3.27975 3.30265 3.32416 3.35468 3.38372 Alpha virt. eigenvalues -- 3.39928 3.42036 3.45300 3.45321 3.47544 Alpha virt. eigenvalues -- 3.51727 3.55490 3.55798 3.58160 3.58343 Alpha virt. eigenvalues -- 3.60022 3.61748 3.61994 3.66257 3.68323 Alpha virt. eigenvalues -- 3.70983 3.74465 3.76450 3.76900 3.80424 Alpha virt. eigenvalues -- 3.84668 3.86930 3.91537 3.94040 3.95098 Alpha virt. eigenvalues -- 3.97921 4.04722 4.05692 4.11904 4.18364 Alpha virt. eigenvalues -- 4.42747 4.55788 4.62878 4.77699 4.83905 Alpha virt. eigenvalues -- 4.93597 5.00885 5.04043 5.25368 5.27806 Alpha virt. eigenvalues -- 5.52045 5.59222 5.81245 6.00420 6.12534 Alpha virt. eigenvalues -- 6.73364 6.78343 6.83987 6.87065 6.92461 Alpha virt. eigenvalues -- 6.96338 7.00805 7.04867 7.06790 7.16031 Alpha virt. eigenvalues -- 7.22640 7.26526 7.32052 7.38600 7.43799 Alpha virt. eigenvalues -- 23.67773 23.95435 24.00870 24.07421 24.12184 Alpha virt. eigenvalues -- 24.14897 24.18108 49.91984 50.00953 50.07410 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 10.262034 -1.966467 -0.449857 -0.507202 0.657378 -2.046114 2 C -1.966467 7.804362 -0.101160 0.145070 -0.713025 0.469940 3 C -0.449857 -0.101160 7.525048 -0.449446 0.296595 -0.553141 4 C -0.507202 0.145070 -0.449446 5.885197 0.193936 0.413232 5 C 0.657378 -0.713025 0.296595 0.193936 5.317853 0.061271 6 C -2.046114 0.469940 -0.553141 0.413232 0.061271 7.392601 7 H -0.067984 0.017262 -0.009523 0.021037 -0.082319 0.466187 8 H 0.014222 0.001643 0.014130 -0.056770 0.422225 -0.059697 9 H -0.014135 0.036178 -0.080420 0.443477 -0.078047 0.031503 10 H 0.008820 -0.065722 0.455328 -0.074057 0.032196 -0.011940 11 C 0.177936 -0.320476 -0.000475 0.006093 0.022740 -0.153408 12 O -0.044140 0.020897 -0.103754 0.092680 -0.009302 0.026789 13 O -0.173428 0.246075 0.007405 -0.004091 0.004832 0.030842 14 H 0.022370 -0.084757 0.008944 0.003860 0.000420 -0.001857 15 O 0.509963 -0.158881 -0.050730 -0.000751 -0.026271 -0.297519 16 H -0.070490 -0.022156 -0.007005 -0.000553 0.000196 0.114290 7 8 9 10 11 12 1 C -0.067984 0.014222 -0.014135 0.008820 0.177936 -0.044140 2 C 0.017262 0.001643 0.036178 -0.065722 -0.320476 0.020897 3 C -0.009523 0.014130 -0.080420 0.455328 -0.000475 -0.103754 4 C 0.021037 -0.056770 0.443477 -0.074057 0.006093 0.092680 5 C -0.082319 0.422225 -0.078047 0.032196 0.022740 -0.009302 6 C 0.466187 -0.059697 0.031503 -0.011940 -0.153408 0.026789 7 H 0.558995 -0.006171 -0.000354 0.000083 0.000930 0.000003 8 H -0.006171 0.583304 -0.004972 -0.000404 0.000661 0.000008 9 H -0.000354 -0.004972 0.580196 -0.005176 0.002761 -0.000034 10 H 0.000083 -0.000404 -0.005176 0.536490 -0.007404 0.005510 11 C 0.000930 0.000661 0.002761 -0.007404 5.173229 0.311654 12 O 0.000003 0.000008 -0.000034 0.005510 0.311654 8.275465 13 O 0.000098 -0.000001 0.000042 0.000625 0.032685 -0.072602 14 H -0.000006 0.000000 -0.000001 -0.000162 0.042823 0.008811 15 O -0.000061 -0.000623 0.000175 -0.000200 0.040309 -0.003922 16 H 0.000141 0.000028 -0.000005 -0.000081 -0.003786 0.005490 13 14 15 16 1 C -0.173428 0.022370 0.509963 -0.070490 2 C 0.246075 -0.084757 -0.158881 -0.022156 3 C 0.007405 0.008944 -0.050730 -0.007005 4 C -0.004091 0.003860 -0.000751 -0.000553 5 C 0.004832 0.000420 -0.026271 0.000196 6 C 0.030842 -0.001857 -0.297519 0.114290 7 H 0.000098 -0.000006 -0.000061 0.000141 8 H -0.000001 0.000000 -0.000623 0.000028 9 H 0.000042 -0.000001 0.000175 -0.000005 10 H 0.000625 -0.000162 -0.000200 -0.000081 11 C 0.032685 0.042823 0.040309 -0.003786 12 O -0.072602 0.008811 -0.003922 0.005490 13 O 8.215691 0.228294 0.015978 0.015748 14 H 0.228294 0.421373 0.003284 0.003190 15 O 0.015978 0.003284 8.200432 0.264622 16 H 0.015748 0.003190 0.264622 0.349976 Mulliken charges: 1 1 C -0.312908 2 C 0.691220 3 C -0.501939 4 C -0.111712 5 C -0.100676 6 C 0.117021 7 H 0.101681 8 H 0.092418 9 H 0.088813 10 H 0.126093 11 C 0.673728 12 O -0.513551 13 O -0.548193 14 H 0.343414 15 O -0.495805 16 H 0.350395 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.312908 2 C 0.691220 3 C -0.375846 4 C -0.022899 5 C -0.008258 6 C 0.218702 11 C 0.673728 12 O -0.513551 13 O -0.204778 15 O -0.145409 APT charges: 1 1 C 0.623819 2 C -0.422708 3 C 0.097089 4 C -0.216539 5 C 0.141868 6 C -0.176853 7 H 0.056495 8 H 0.040514 9 H 0.040100 10 H 0.079242 11 C 1.395554 12 O -0.831970 13 O -0.766077 14 H 0.311121 15 O -0.737803 16 H 0.366149 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.623819 2 C -0.422708 3 C 0.176331 4 C -0.176440 5 C 0.182382 6 C -0.120358 11 C 1.395554 12 O -0.831970 13 O -0.454956 15 O -0.371654 Electronic spatial extent (au): = 1356.1171 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1464 Y= -0.7775 Z= 0.0000 Tot= 0.7912 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.7539 YY= -63.3846 ZZ= -60.1349 XY= -3.9461 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.3372 YY= -7.2934 ZZ= -4.0438 XY= -3.9461 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -37.0663 YYY= -18.6444 ZZZ= 0.0000 XYY= 7.0015 XXY= 13.2125 XXZ= 0.0000 XZZ= -11.7526 YZZ= 4.4866 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -761.0019 YYYY= -806.5424 ZZZZ= -64.4031 XXXY= 60.6173 XXXZ= -0.0000 YYYX= 112.4693 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -250.2116 XXZZ= -180.6339 YYZZ= -141.6454 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 41.2153 N-N= 5.020580195942D+02 E-N=-2.165045159649D+03 KE= 4.943696554920D+02 Symmetry A' KE= 4.748951390816D+02 Symmetry A" KE= 1.947451641042D+01 Exact polarizability: 118.660 -9.878 111.941 0.000 -0.000 52.108 Approx polarizability: 183.848 -5.717 189.162 -0.000 -0.000 81.110 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 --- -6.6045 -2.4966 -2.1792 -0.0009 -0.0005 -0.0004 Low frequencies --- 58.2010 133.2813 243.6224 Diagonal vibrational polarizability: 19.1541816 9.8818495 40.3784839 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 -- 58.2009 133.2812 243.6224 Red. masses -- 11.0797 4.5295 4.8065 Frc consts -- 0.0221 0.0474 0.1681 IR Inten -- 1.6827 0.3063 2.6549 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.09 0.00 0.00 0.07 -0.00 -0.00 0.17 2 6 -0.00 -0.00 0.03 0.00 -0.00 0.18 -0.00 -0.00 0.30 3 6 -0.00 -0.00 0.14 -0.00 0.00 0.26 -0.00 -0.00 0.10 4 6 0.00 0.00 0.17 -0.00 0.00 0.08 -0.00 0.00 -0.25 5 6 0.00 0.00 0.05 0.00 -0.00 -0.23 0.00 0.00 -0.09 6 6 0.00 0.00 -0.10 -0.00 -0.00 -0.22 0.00 -0.00 0.24 7 1 0.00 0.00 -0.20 0.00 -0.00 -0.41 0.00 -0.00 0.27 8 1 -0.00 0.00 0.06 0.00 0.00 -0.47 0.00 0.00 -0.26 9 1 -0.00 0.00 0.29 0.00 -0.00 0.13 -0.00 0.00 -0.58 10 1 -0.00 -0.00 0.21 0.00 0.00 0.39 -0.00 0.00 0.08 11 6 -0.00 0.00 -0.02 0.00 -0.00 -0.01 -0.00 -0.00 0.09 12 8 0.00 0.00 -0.48 0.00 -0.00 -0.16 0.00 -0.00 -0.07 13 8 -0.00 0.00 0.57 -0.00 0.00 -0.12 -0.00 0.00 -0.04 14 1 -0.00 0.00 0.36 0.00 0.00 -0.32 0.00 0.00 -0.34 15 8 -0.00 -0.00 -0.26 -0.00 -0.00 0.20 0.00 -0.00 -0.23 16 1 -0.00 -0.00 -0.11 -0.00 -0.00 0.24 -0.00 -0.00 -0.28 4 5 6 A' A' A' Frequencies -- 251.4446 375.9172 409.0568 Red. masses -- 6.5115 8.2493 7.3819 Frc consts -- 0.2426 0.6868 0.7278 IR Inten -- 1.1605 2.3827 7.8031 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.14 -0.00 -0.10 -0.03 -0.00 -0.16 0.01 -0.00 2 6 -0.13 -0.14 -0.00 0.05 -0.09 0.00 -0.03 0.06 -0.00 3 6 -0.19 -0.01 -0.00 -0.06 0.13 -0.00 -0.04 0.04 0.00 4 6 -0.10 0.14 0.00 -0.05 0.20 -0.00 -0.06 0.04 0.00 5 6 0.04 0.13 0.00 -0.12 0.20 0.00 -0.15 0.07 -0.00 6 6 0.09 -0.01 -0.00 -0.07 0.04 -0.00 -0.14 0.09 0.00 7 1 0.23 -0.03 -0.00 0.09 0.02 -0.00 -0.13 0.09 0.00 8 1 0.11 0.22 0.00 -0.09 0.23 0.00 -0.18 0.02 -0.00 9 1 -0.15 0.26 0.00 -0.04 0.17 -0.00 -0.04 -0.00 0.00 10 1 -0.34 0.00 -0.00 -0.24 0.14 -0.00 -0.08 0.04 0.00 11 6 -0.01 -0.01 -0.00 0.14 -0.22 0.00 0.15 0.17 -0.00 12 8 0.33 -0.03 0.00 0.27 -0.25 -0.00 0.01 0.20 0.00 13 8 -0.11 0.27 0.00 0.14 -0.23 0.00 0.36 -0.16 0.00 14 1 0.05 0.42 0.00 0.10 -0.27 -0.00 0.07 -0.42 0.00 15 8 0.02 -0.25 0.00 -0.24 0.25 0.00 -0.01 -0.35 0.00 16 1 -0.03 -0.31 0.00 -0.08 0.44 -0.00 -0.15 -0.51 0.00 7 8 9 A" A" A" Frequencies -- 429.4677 506.8445 542.9605 Red. masses -- 2.7117 1.3963 2.2479 Frc consts -- 0.2947 0.2113 0.3904 IR Inten -- 19.7591 101.5605 65.3498 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.01 -0.00 -0.00 0.11 0.00 -0.00 0.18 2 6 -0.00 0.00 0.20 -0.00 -0.00 0.08 0.00 0.00 -0.05 3 6 -0.00 -0.00 -0.17 -0.00 -0.00 -0.06 -0.00 0.00 -0.13 4 6 -0.00 -0.00 -0.01 -0.00 0.00 0.04 -0.00 -0.00 0.18 5 6 -0.00 0.00 0.17 -0.00 0.00 0.00 -0.00 -0.00 -0.13 6 6 -0.00 0.00 -0.19 0.00 0.00 -0.03 0.00 -0.00 0.06 7 1 -0.00 0.00 -0.41 -0.00 0.00 -0.20 0.00 -0.00 -0.21 8 1 -0.00 -0.00 0.36 -0.00 -0.00 -0.08 0.00 0.00 -0.50 9 1 -0.00 -0.00 -0.08 -0.00 0.00 0.01 -0.00 -0.00 0.26 10 1 -0.00 -0.00 -0.46 -0.00 -0.00 -0.23 0.00 0.00 -0.32 11 6 0.00 0.00 0.13 0.00 0.00 -0.03 -0.00 -0.00 -0.02 12 8 -0.00 0.00 -0.03 0.00 0.00 -0.01 -0.00 -0.00 0.03 13 8 0.00 -0.00 -0.00 0.00 -0.00 -0.06 -0.00 0.00 0.04 14 1 0.00 -0.00 -0.57 -0.00 -0.00 0.85 0.00 0.00 -0.34 15 8 0.00 -0.00 0.01 0.00 0.00 -0.06 0.00 0.00 -0.03 16 1 -0.00 -0.00 -0.10 0.00 0.00 0.39 0.00 0.00 -0.55 10 11 12 A' A' A" Frequencies -- 547.1195 566.4158 595.4275 Red. masses -- 5.9972 6.6133 1.1219 Frc consts -- 1.0577 1.2501 0.2343 IR Inten -- 5.9092 12.3643 15.1800 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.25 0.00 -0.21 0.02 0.00 -0.00 0.00 0.02 2 6 0.02 0.17 0.00 0.08 -0.02 0.00 0.00 0.00 -0.03 3 6 0.09 0.14 -0.00 0.24 -0.08 -0.00 0.00 0.00 -0.03 4 6 -0.05 -0.06 -0.00 0.38 0.05 -0.00 0.00 0.00 0.03 5 6 -0.18 -0.06 0.00 0.07 0.10 0.00 -0.00 0.00 -0.03 6 6 -0.17 0.13 -0.00 -0.05 0.27 -0.00 -0.00 0.00 0.03 7 1 -0.44 0.17 -0.00 0.09 0.25 -0.00 -0.00 0.00 0.08 8 1 -0.25 -0.15 0.00 -0.13 -0.16 0.00 -0.00 -0.00 -0.04 9 1 0.02 -0.23 -0.00 0.39 0.02 -0.00 0.00 -0.00 0.09 10 1 0.24 0.12 -0.00 0.17 -0.07 -0.00 0.00 0.00 -0.03 11 6 -0.08 -0.11 -0.00 -0.01 -0.08 -0.00 -0.00 -0.00 0.01 12 8 0.21 -0.15 -0.00 -0.06 -0.09 -0.00 -0.00 -0.00 0.01 13 8 -0.16 -0.07 -0.00 -0.12 0.07 -0.00 -0.00 0.00 0.02 14 1 -0.11 -0.03 0.00 0.10 0.26 0.00 0.00 0.00 -0.46 15 8 0.25 -0.09 0.00 -0.23 -0.17 0.00 -0.00 -0.00 -0.06 16 1 -0.03 -0.40 -0.00 -0.30 -0.25 -0.00 -0.00 -0.00 0.87 13 14 15 A' A" A' Frequencies -- 637.1461 712.7183 738.3986 Red. masses -- 4.7752 3.5736 4.7110 Frc consts -- 1.1421 1.0695 1.5134 IR Inten -- 39.1206 30.3790 5.7734 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.08 0.00 -0.00 0.00 -0.23 -0.02 0.14 -0.00 2 6 -0.18 0.03 -0.00 -0.00 -0.00 0.11 -0.09 -0.04 0.00 3 6 -0.10 -0.22 0.00 -0.00 -0.00 -0.14 -0.15 -0.20 -0.00 4 6 0.05 -0.07 -0.00 0.00 -0.00 0.13 -0.08 -0.05 0.00 5 6 0.21 -0.06 0.00 0.00 -0.00 -0.17 0.06 -0.03 -0.00 6 6 0.08 0.19 0.00 0.00 0.00 0.10 -0.02 0.24 0.00 7 1 -0.00 0.20 -0.00 0.00 0.00 0.69 -0.21 0.27 0.00 8 1 0.14 -0.15 -0.00 -0.00 -0.00 0.02 -0.02 -0.13 0.00 9 1 -0.07 0.19 -0.00 -0.00 0.00 0.45 -0.18 0.18 0.00 10 1 -0.02 -0.23 0.00 -0.00 -0.00 -0.11 -0.18 -0.21 0.00 11 6 -0.10 0.13 -0.00 -0.00 0.00 0.27 0.08 -0.15 -0.00 12 8 0.19 0.09 0.00 0.00 0.00 -0.09 -0.12 -0.14 0.00 13 8 -0.07 -0.18 0.00 -0.00 -0.00 -0.08 0.19 0.12 0.00 14 1 -0.46 -0.54 -0.00 -0.00 -0.00 0.29 0.50 0.41 -0.00 15 8 -0.03 0.06 -0.00 0.00 0.00 0.03 0.11 0.06 -0.00 16 1 -0.00 0.09 0.00 0.00 0.00 -0.03 0.01 -0.07 0.00 16 17 18 A" A" A' Frequencies -- 768.7396 803.9250 862.2490 Red. masses -- 1.5946 3.0198 5.8467 Frc consts -- 0.5552 1.1499 2.5611 IR Inten -- 64.8960 0.0570 9.5030 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.16 -0.00 -0.00 0.03 -0.03 0.08 0.00 2 6 0.00 -0.00 -0.06 0.00 -0.00 -0.22 0.01 0.18 -0.00 3 6 0.00 -0.00 -0.04 0.00 -0.00 0.04 0.01 0.28 -0.00 4 6 0.00 0.00 -0.10 0.00 0.00 0.00 -0.22 -0.10 -0.00 5 6 -0.00 0.00 -0.02 -0.00 0.00 0.10 0.30 -0.21 0.00 6 6 -0.00 -0.00 -0.06 -0.00 -0.00 0.05 0.14 0.03 0.00 7 1 -0.00 -0.00 0.08 -0.00 -0.00 -0.62 -0.07 0.05 -0.00 8 1 -0.00 -0.00 0.44 -0.00 -0.00 -0.47 0.47 -0.00 -0.00 9 1 0.00 0.00 0.69 0.00 0.00 -0.43 -0.26 -0.01 -0.00 10 1 -0.00 -0.00 0.51 -0.00 -0.00 0.13 0.34 0.26 0.00 11 6 0.00 0.00 0.08 0.00 0.00 0.32 -0.02 -0.06 0.00 12 8 -0.00 0.00 -0.02 -0.00 0.00 -0.09 0.01 -0.08 -0.00 13 8 0.00 0.00 -0.02 -0.00 0.00 -0.07 0.06 0.02 -0.00 14 1 -0.00 -0.00 0.03 -0.00 0.00 0.09 0.17 0.12 0.00 15 8 0.00 0.00 -0.03 0.00 0.00 -0.00 -0.23 -0.11 -0.00 16 1 0.00 0.00 -0.07 0.00 0.00 0.09 -0.24 -0.12 0.00 19 20 21 A" A" A" Frequencies -- 882.3546 980.7535 994.7194 Red. masses -- 1.6022 1.3660 1.3150 Frc consts -- 0.7349 0.7741 0.7666 IR Inten -- 2.8577 1.3033 0.0090 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.11 0.00 -0.00 0.01 -0.00 0.00 0.00 2 6 -0.00 -0.00 -0.09 0.00 -0.00 0.04 0.00 -0.00 0.01 3 6 -0.00 -0.00 0.07 -0.00 0.00 -0.12 -0.00 0.00 -0.07 4 6 0.00 -0.00 0.07 0.00 0.00 0.04 0.00 0.00 0.10 5 6 -0.00 0.00 -0.04 0.00 -0.00 0.09 0.00 -0.00 -0.10 6 6 -0.00 0.00 -0.14 -0.00 -0.00 -0.07 -0.00 -0.00 0.05 7 1 0.00 0.00 0.72 -0.00 -0.00 0.40 -0.00 -0.00 -0.32 8 1 -0.00 0.00 0.26 -0.00 -0.00 -0.51 -0.00 -0.00 0.62 9 1 0.00 -0.00 -0.47 0.00 -0.00 -0.24 0.00 0.00 -0.54 10 1 -0.00 -0.00 -0.35 -0.00 0.00 0.70 -0.00 0.00 0.44 11 6 -0.00 0.00 0.06 -0.00 0.00 -0.03 0.00 0.00 -0.01 12 8 0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 13 8 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 14 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 -0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 16 1 0.00 0.00 -0.07 0.00 0.00 -0.01 -0.00 -0.00 0.00 22 23 24 A' A' A' Frequencies -- 1045.3440 1080.8607 1117.3041 Red. masses -- 3.5377 3.0369 2.0235 Frc consts -- 2.2777 2.0903 1.4883 IR Inten -- 96.7315 102.0498 46.6720 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 -0.00 -0.03 -0.01 -0.00 0.03 -0.10 -0.00 2 6 -0.13 0.04 0.00 0.12 -0.11 0.00 0.02 -0.12 0.00 3 6 -0.05 0.07 0.00 -0.05 0.06 0.00 -0.03 0.15 0.00 4 6 0.23 0.17 -0.00 -0.01 0.08 -0.00 0.01 -0.06 0.00 5 6 0.07 -0.14 -0.00 0.09 -0.13 0.00 -0.00 -0.06 -0.00 6 6 -0.08 -0.18 -0.00 -0.07 0.03 -0.00 0.01 0.16 0.00 7 1 -0.52 -0.14 0.00 -0.55 0.09 0.00 0.08 0.16 0.00 8 1 -0.04 -0.31 -0.00 0.02 -0.24 -0.00 -0.27 -0.41 0.00 9 1 0.17 0.35 0.00 -0.13 0.37 0.00 0.17 -0.43 0.00 10 1 -0.44 0.12 -0.00 -0.47 0.10 -0.00 -0.39 0.19 -0.00 11 6 -0.16 -0.02 -0.00 0.24 0.03 -0.00 -0.07 0.01 -0.00 12 8 0.02 -0.05 0.00 -0.02 0.08 0.00 -0.00 -0.00 0.00 13 8 0.12 0.05 0.00 -0.16 -0.08 0.00 0.04 0.05 0.00 14 1 -0.06 -0.12 -0.00 0.18 0.22 -0.00 -0.28 -0.25 -0.00 15 8 0.01 0.01 0.00 0.03 0.00 -0.00 0.01 -0.00 0.00 16 1 -0.06 -0.09 -0.00 -0.01 -0.02 0.00 0.21 0.23 -0.00 25 26 27 A' A' A' Frequencies -- 1174.8816 1195.9144 1257.0745 Red. masses -- 1.2948 1.2926 1.5991 Frc consts -- 1.0530 1.0892 1.4889 IR Inten -- 50.7182 22.8838 128.7192 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.00 0.04 -0.03 -0.00 0.03 -0.13 0.00 2 6 -0.08 0.04 0.00 0.08 -0.03 -0.00 -0.15 0.04 -0.00 3 6 0.00 0.04 0.00 0.04 -0.03 0.00 -0.02 0.05 -0.00 4 6 0.01 0.03 0.00 -0.05 0.04 0.00 0.04 0.00 -0.00 5 6 -0.04 -0.06 0.00 -0.01 -0.01 -0.00 0.02 0.03 0.00 6 6 0.06 -0.01 -0.00 -0.03 0.03 -0.00 -0.03 0.03 0.00 7 1 0.64 -0.09 0.00 -0.14 0.04 0.00 -0.44 0.09 -0.00 8 1 -0.38 -0.52 -0.00 -0.17 -0.21 0.00 -0.03 -0.03 0.00 9 1 -0.07 0.22 0.00 -0.31 0.62 -0.00 0.09 -0.10 -0.00 10 1 0.15 0.03 0.00 0.43 -0.07 -0.00 0.57 -0.00 -0.00 11 6 0.04 -0.01 -0.00 -0.03 0.00 0.00 0.03 -0.01 0.00 12 8 0.00 0.01 0.00 -0.01 -0.02 0.00 0.01 0.01 -0.00 13 8 -0.01 -0.03 0.00 0.02 0.05 -0.00 -0.01 -0.04 -0.00 14 1 0.21 0.17 -0.00 -0.32 -0.27 -0.00 0.28 0.23 0.00 15 8 0.02 0.02 0.00 -0.01 -0.02 0.00 0.01 -0.02 -0.00 16 1 -0.04 -0.04 -0.00 0.13 0.14 -0.00 0.35 0.38 0.00 28 29 30 A' A' A' Frequencies -- 1268.6292 1325.8117 1349.8343 Red. masses -- 3.3182 2.4811 4.0873 Frc consts -- 3.1465 2.5696 4.3878 IR Inten -- 135.8985 64.3279 65.2550 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.03 -0.00 -0.03 0.02 -0.00 0.15 0.21 0.00 2 6 0.13 0.19 0.00 -0.06 0.18 0.00 -0.14 -0.14 -0.00 3 6 -0.12 -0.08 -0.00 -0.06 -0.02 0.00 0.10 -0.06 -0.00 4 6 0.04 -0.06 0.00 0.05 -0.02 0.00 -0.07 0.18 -0.00 5 6 -0.05 0.07 -0.00 0.01 -0.00 -0.00 -0.14 -0.05 0.00 6 6 -0.00 0.00 0.00 -0.02 -0.04 -0.00 0.26 -0.02 0.00 7 1 -0.03 0.02 0.00 0.21 -0.07 0.00 -0.53 0.09 -0.00 8 1 -0.38 -0.36 0.00 0.04 0.04 0.00 -0.27 -0.22 -0.00 9 1 -0.05 0.13 0.00 0.07 -0.07 0.00 0.20 -0.45 -0.00 10 1 -0.47 -0.05 0.00 -0.20 -0.00 0.00 0.14 -0.07 -0.00 11 6 -0.06 0.00 -0.00 0.24 0.01 -0.00 0.10 0.00 0.00 12 8 0.02 0.01 0.00 -0.04 -0.10 0.00 -0.02 0.00 -0.00 13 8 -0.01 -0.05 0.00 -0.04 0.08 0.00 -0.02 0.01 -0.00 14 1 0.36 0.30 -0.00 -0.58 -0.44 -0.00 -0.15 -0.12 0.00 15 8 -0.14 -0.08 0.00 -0.00 -0.06 0.00 -0.11 -0.05 -0.00 16 1 0.13 0.21 0.00 0.33 0.37 -0.00 -0.05 0.04 -0.00 31 32 33 A' A' A' Frequencies -- 1406.3442 1507.6407 1517.7036 Red. masses -- 1.4818 2.8824 2.2335 Frc consts -- 1.7267 3.8601 3.0311 IR Inten -- 22.8871 128.2082 29.9983 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 0.00 0.22 0.08 0.00 -0.01 0.10 0.00 2 6 -0.03 -0.01 -0.00 -0.11 -0.14 -0.00 0.12 -0.05 -0.00 3 6 0.13 -0.01 -0.00 -0.09 0.10 -0.00 -0.12 -0.05 -0.00 4 6 -0.02 0.02 -0.00 0.14 -0.09 -0.00 -0.03 0.17 -0.00 5 6 -0.07 -0.09 0.00 -0.08 -0.09 0.00 0.07 -0.08 0.00 6 6 0.01 0.03 -0.00 -0.11 0.06 0.00 -0.13 -0.01 0.00 7 1 0.17 0.02 -0.00 0.44 0.01 -0.00 0.41 -0.09 -0.00 8 1 0.25 0.33 -0.00 0.32 0.45 -0.00 0.12 -0.05 -0.00 9 1 -0.12 0.25 -0.00 -0.04 0.37 -0.00 0.27 -0.49 -0.00 10 1 -0.38 0.04 0.00 0.30 0.08 0.00 0.45 -0.12 -0.00 11 6 -0.06 -0.01 0.00 0.07 -0.00 0.00 -0.05 0.01 0.00 12 8 0.01 0.02 -0.00 -0.01 0.02 -0.00 0.01 0.01 -0.00 13 8 0.01 -0.02 0.00 -0.01 -0.00 -0.00 -0.00 -0.01 -0.00 14 1 0.18 0.15 0.00 -0.06 -0.06 0.00 0.07 0.07 0.00 15 8 0.00 -0.05 -0.00 -0.06 -0.00 -0.00 -0.00 -0.04 -0.00 16 1 0.47 0.51 -0.00 -0.22 -0.20 0.00 0.28 0.29 0.00 34 35 36 A' A' A' Frequencies -- 1614.5040 1656.8198 1783.7179 Red. masses -- 4.8273 5.3618 9.4391 Frc consts -- 7.4137 8.6719 17.6942 IR Inten -- 56.6292 120.9561 443.7548 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.27 -0.00 0.24 -0.14 -0.00 0.04 -0.01 0.00 2 6 -0.10 -0.21 0.00 -0.19 0.06 0.00 -0.02 -0.09 -0.00 3 6 0.08 0.08 0.00 0.30 -0.09 0.00 0.06 0.02 -0.00 4 6 -0.03 -0.20 -0.00 -0.19 0.16 -0.00 -0.03 0.01 0.00 5 6 0.20 0.29 -0.00 0.16 0.00 -0.00 0.01 0.00 0.00 6 6 -0.12 -0.16 -0.00 -0.29 0.06 -0.00 -0.03 0.01 0.00 7 1 0.09 -0.21 0.00 0.35 -0.02 0.00 0.03 -0.00 -0.00 8 1 -0.33 -0.42 -0.00 0.04 -0.19 0.00 -0.00 -0.02 -0.00 9 1 -0.17 0.09 0.00 -0.01 -0.30 0.00 -0.03 0.02 -0.00 10 1 -0.10 0.11 -0.00 -0.41 -0.04 -0.00 -0.08 0.04 0.00 11 6 0.01 -0.02 -0.00 0.04 -0.04 -0.00 -0.02 0.70 0.00 12 8 -0.00 0.03 0.00 -0.01 0.02 0.00 -0.03 -0.43 -0.00 13 8 -0.00 -0.01 0.00 -0.00 0.01 0.00 0.00 -0.06 -0.00 14 1 0.04 0.03 0.00 -0.08 -0.08 -0.00 0.42 0.33 0.00 15 8 -0.00 -0.06 0.00 -0.03 0.03 0.00 -0.00 0.01 -0.00 16 1 0.35 0.36 -0.00 -0.29 -0.30 -0.00 -0.06 -0.07 -0.00 37 38 39 A' A' A' Frequencies -- 3169.3521 3187.1162 3194.4799 Red. masses -- 1.0873 1.0894 1.0935 Frc consts -- 6.4348 6.5201 6.5743 IR Inten -- 4.5748 5.9119 3.4693 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 2 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 3 6 -0.00 -0.01 -0.00 0.01 0.04 0.00 -0.00 -0.03 -0.00 4 6 0.03 0.01 -0.00 -0.06 -0.03 0.00 0.01 0.01 0.00 5 6 -0.06 0.05 0.00 -0.02 0.02 -0.00 0.03 -0.02 0.00 6 6 -0.00 -0.02 0.00 -0.00 -0.03 -0.00 -0.01 -0.07 0.00 7 1 0.04 0.29 -0.00 0.05 0.37 0.00 0.11 0.85 -0.00 8 1 0.70 -0.52 -0.00 0.20 -0.16 -0.00 -0.29 0.22 0.00 9 1 -0.34 -0.15 -0.00 0.70 0.31 -0.00 -0.09 -0.04 -0.00 10 1 0.01 0.10 0.00 -0.05 -0.45 -0.00 0.03 0.33 0.00 11 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 12 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 14 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 15 8 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 16 1 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 40 41 42 A' A' A' Frequencies -- 3202.6193 3688.0368 3757.9315 Red. masses -- 1.0952 1.0655 1.0645 Frc consts -- 6.6182 8.5390 8.8569 IR Inten -- 5.5511 280.1593 84.7736 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 2 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 3 6 -0.01 -0.07 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 4 6 -0.04 -0.02 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 5 6 -0.01 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 6 6 0.00 0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 7 1 -0.02 -0.18 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 8 1 0.14 -0.11 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 9 1 0.47 0.20 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 10 1 0.08 0.81 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 11 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 12 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 13 8 -0.00 0.00 0.00 -0.01 0.00 0.00 0.04 -0.04 -0.00 14 1 -0.00 -0.00 -0.00 0.07 -0.08 -0.00 -0.68 0.72 0.00 15 8 -0.00 0.00 -0.00 -0.05 0.04 0.00 -0.00 0.00 -0.00 16 1 0.00 -0.00 0.00 0.76 -0.64 0.00 0.08 -0.07 -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 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 138.03169 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 771.412631 1487.508176 2258.920807 X 0.811475 0.584387 0.000000 Y -0.584387 0.811475 0.000000 Z 0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11228 0.05823 0.03834 Rotational constants (GHZ): 2.33953 1.21326 0.79894 Zero-point vibrational energy 314275.0 (Joules/Mol) 75.11354 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 83.74 191.76 350.52 361.77 540.86 (Kelvin) 588.54 617.91 729.24 781.20 787.18 814.95 856.69 916.71 1025.44 1062.39 1106.04 1156.67 1240.58 1269.51 1411.09 1431.18 1504.02 1555.12 1607.55 1690.39 1720.65 1808.65 1825.27 1907.55 1942.11 2023.42 2169.16 2183.64 2322.91 2383.79 2566.37 4559.99 4585.55 4596.14 4607.85 5306.26 5406.83 Zero-point correction= 0.119701 (Hartree/Particle) Thermal correction to Energy= 0.127761 Thermal correction to Enthalpy= 0.128705 Thermal correction to Gibbs Free Energy= 0.086492 Sum of electronic and zero-point Energies= -496.092818 Sum of electronic and thermal Energies= -496.084758 Sum of electronic and thermal Enthalpies= -496.083814 Sum of electronic and thermal Free Energies= -496.126027 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.171 31.458 88.846 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.679 Rotational 0.889 2.981 29.340 Vibrational 78.394 25.497 18.828 Vibration 1 0.596 1.974 4.517 Vibration 2 0.613 1.920 2.898 Vibration 3 0.659 1.773 1.776 Vibration 4 0.663 1.760 1.720 Vibration 5 0.747 1.521 1.056 Vibration 6 0.773 1.451 0.930 Vibration 7 0.791 1.406 0.860 Vibration 8 0.862 1.235 0.641 Vibration 9 0.898 1.155 0.559 Vibration 10 0.902 1.146 0.550 Vibration 11 0.922 1.104 0.511 Vibration 12 0.953 1.042 0.458 Q Log10(Q) Ln(Q) Total Bot 0.164665D-39 -39.783399 -91.604662 Total V=0 0.188455D+16 15.275208 35.172467 Vib (Bot) 0.448239D-53 -53.348491 -122.839439 Vib (Bot) 1 0.354883D+01 0.550085 1.266618 Vib (Bot) 2 0.152831D+01 0.184212 0.424165 Vib (Bot) 3 0.803518D+00 -0.095005 -0.218756 Vib (Bot) 4 0.775668D+00 -0.110324 -0.254031 Vib (Bot) 5 0.482339D+00 -0.316647 -0.729107 Vib (Bot) 6 0.432817D+00 -0.363696 -0.837440 Vib (Bot) 7 0.405876D+00 -0.391606 -0.901707 Vib (Bot) 8 0.322292D+00 -0.491751 -1.132298 Vib (Bot) 9 0.290980D+00 -0.536137 -1.234500 Vib (Bot) 10 0.287626D+00 -0.541172 -1.246094 Vib (Bot) 11 0.272679D+00 -0.564349 -1.299461 Vib (Bot) 12 0.251956D+00 -0.598676 -1.378502 Vib (V=0) 0.513000D+02 1.710117 3.937690 Vib (V=0) 1 0.408388D+01 0.611073 1.407048 Vib (V=0) 2 0.210802D+01 0.323876 0.745751 Vib (V=0) 3 0.144638D+01 0.160283 0.369066 Vib (V=0) 4 0.142285D+01 0.153161 0.352665 Vib (V=0) 5 0.119473D+01 0.077270 0.177921 Vib (V=0) 6 0.116131D+01 0.064948 0.149548 Vib (V=0) 7 0.114400D+01 0.058426 0.134531 Vib (V=0) 8 0.109487D+01 0.039363 0.090637 Vib (V=0) 9 0.107851D+01 0.032823 0.075577 Vib (V=0) 10 0.107683D+01 0.032146 0.074018 Vib (V=0) 11 0.106952D+01 0.029189 0.067211 Vib (V=0) 12 0.105989D+01 0.025263 0.058169 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.637415D+08 7.804422 17.970346 Rotational 0.576327D+06 5.760669 13.264431 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020416 -0.000000000 -0.000028147 2 6 0.000000863 -0.000000000 0.000011218 3 6 -0.000002421 0.000000000 -0.000012762 4 6 0.000000423 -0.000000000 0.000013793 5 6 0.000000152 0.000000000 -0.000002789 6 6 0.000000383 -0.000000000 0.000007210 7 1 -0.000001285 -0.000000000 -0.000002077 8 1 -0.000001485 -0.000000000 -0.000003272 9 1 -0.000002952 -0.000000000 -0.000000647 10 1 -0.000001021 -0.000000000 0.000005725 11 6 0.000099464 0.000000000 0.000098212 12 8 -0.000008406 0.000000000 -0.000043846 13 8 -0.000070968 -0.000000000 -0.000071230 14 1 -0.000000902 -0.000000000 0.000011840 15 8 0.000029371 0.000000000 -0.000003725 16 1 -0.000020799 -0.000000000 0.000020496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099464 RMS 0.000027130 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000092859 RMS 0.000014407 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 --- 0.00353 0.01037 0.01469 0.01662 0.01751 Eigenvalues --- 0.01986 0.02054 0.02381 0.02569 0.02720 Eigenvalues --- 0.02883 0.03438 0.06886 0.10840 0.11325 Eigenvalues --- 0.12273 0.12361 0.14749 0.17720 0.19241 Eigenvalues --- 0.19546 0.19863 0.21051 0.22559 0.23728 Eigenvalues --- 0.27693 0.33263 0.34957 0.35462 0.35727 Eigenvalues --- 0.36013 0.36302 0.37059 0.40511 0.44007 Eigenvalues --- 0.46691 0.46971 0.49977 0.51168 0.52001 Eigenvalues --- 0.72000 0.85484 Angle between quadratic step and forces= 22.88 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007832 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.45D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66892 0.00000 0.00000 0.00005 0.00005 2.66897 R2 2.64353 -0.00000 0.00000 -0.00000 -0.00000 2.64353 R3 2.55288 -0.00002 0.00000 -0.00008 -0.00008 2.55280 R4 2.65609 -0.00001 0.00000 -0.00002 -0.00002 2.65607 R5 2.78608 -0.00002 0.00000 -0.00008 -0.00008 2.78600 R6 2.60606 -0.00001 0.00000 -0.00002 -0.00002 2.60605 R7 2.04493 0.00001 0.00000 0.00002 0.00002 2.04495 R8 2.64196 0.00001 0.00000 0.00002 0.00002 2.64198 R9 2.04510 -0.00000 0.00000 -0.00001 -0.00001 2.04509 R10 2.61086 0.00000 0.00000 0.00000 0.00000 2.61086 R11 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R12 2.04560 0.00000 0.00000 0.00001 0.00001 2.04561 R13 2.27780 -0.00004 0.00000 -0.00009 -0.00009 2.27770 R14 2.60124 0.00009 0.00000 0.00038 0.00038 2.60162 R15 1.83251 0.00001 0.00000 0.00001 0.00001 1.83252 R16 1.83430 0.00003 0.00000 0.00008 0.00008 1.83438 A1 2.08138 -0.00001 0.00000 -0.00006 -0.00006 2.08132 A2 2.17702 -0.00001 0.00000 -0.00001 -0.00001 2.17702 A3 2.02479 0.00002 0.00000 0.00007 0.00007 2.02485 A4 2.07428 0.00001 0.00000 0.00004 0.00004 2.07432 A5 2.17818 -0.00002 0.00000 -0.00003 -0.00003 2.17815 A6 2.03072 0.00001 0.00000 -0.00001 -0.00001 2.03071 A7 2.12022 -0.00000 0.00000 0.00001 0.00001 2.12022 A8 2.05020 -0.00000 0.00000 -0.00001 -0.00001 2.05019 A9 2.11276 0.00000 0.00000 0.00000 0.00000 2.11277 A10 2.07878 -0.00000 0.00000 -0.00003 -0.00003 2.07875 A11 2.10072 0.00000 0.00000 0.00001 0.00001 2.10073 A12 2.10369 0.00000 0.00000 0.00002 0.00002 2.10371 A13 2.10647 0.00000 0.00000 0.00002 0.00002 2.10649 A14 2.09420 0.00000 0.00000 0.00002 0.00002 2.09421 A15 2.08252 -0.00000 0.00000 -0.00004 -0.00004 2.08248 A16 2.10525 -0.00000 0.00000 0.00002 0.00002 2.10527 A17 2.05848 -0.00000 0.00000 -0.00001 -0.00001 2.05847 A18 2.11945 0.00000 0.00000 -0.00001 -0.00001 2.11944 A19 2.20087 0.00002 0.00000 0.00017 0.00017 2.20104 A20 1.98538 -0.00002 0.00000 -0.00010 -0.00010 1.98529 A21 2.09693 -0.00000 0.00000 -0.00007 -0.00007 2.09686 A22 1.86427 -0.00001 0.00000 -0.00013 -0.00013 1.86414 A23 1.91264 -0.00001 0.00000 -0.00004 -0.00004 1.91259 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 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D14 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D21 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D23 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 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 D29 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D30 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D31 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D32 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000354 0.001800 YES RMS Displacement 0.000078 0.001200 YES Predicted change in Energy=-2.810208D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4123 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3989 -DE/DX = 0.0 ! ! R3 R(1,15) 1.3509 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4055 -DE/DX = 0.0 ! ! R5 R(2,11) 1.4743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3791 -DE/DX = 0.0 ! ! R7 R(3,10) 1.0821 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3981 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0822 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3816 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0838 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0825 -DE/DX = 0.0 ! ! R13 R(11,12) 1.2054 -DE/DX = 0.0 ! ! R14 R(11,13) 1.3765 -DE/DX = 0.0001 ! ! R15 R(13,14) 0.9697 -DE/DX = 0.0 ! ! R16 R(15,16) 0.9707 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.2541 -DE/DX = 0.0 ! ! A2 A(2,1,15) 124.7342 -DE/DX = 0.0 ! ! A3 A(6,1,15) 116.0116 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.8476 -DE/DX = 0.0 ! ! A5 A(1,2,11) 124.8005 -DE/DX = 0.0 ! ! A6 A(3,2,11) 116.3519 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4794 -DE/DX = 0.0 ! ! A8 A(2,3,10) 117.4681 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.0525 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.105 -DE/DX = 0.0 ! ! A11 A(3,4,9) 120.3623 -DE/DX = 0.0 ! ! A12 A(5,4,9) 120.5327 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.6921 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.9885 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.3194 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.6218 -DE/DX = 0.0 ! ! A17 A(1,6,7) 117.9424 -DE/DX = 0.0 ! ! A18 A(5,6,7) 121.4358 -DE/DX = 0.0 ! ! A19 A(2,11,12) 126.1005 -DE/DX = 0.0 ! ! A20 A(2,11,13) 113.7541 -DE/DX = 0.0 ! ! A21 A(12,11,13) 120.1455 -DE/DX = 0.0 ! ! A22 A(11,13,14) 106.8148 -DE/DX = 0.0 ! ! A23 A(1,15,16) 109.5861 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) 180.0 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(15,1,2,11) 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(15,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(15,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(2,1,15,16) 0.0 -DE/DX = 0.0 ! ! D10 D(6,1,15,16) 180.0 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) 180.0 -DE/DX = 0.0 ! ! D13 D(11,2,3,4) 180.0 -DE/DX = 0.0 ! ! D14 D(11,2,3,10) 0.0 -DE/DX = 0.0 ! ! D15 D(1,2,11,12) 180.0 -DE/DX = 0.0 ! ! D16 D(1,2,11,13) 0.0 -DE/DX = 0.0 ! ! D17 D(3,2,11,12) 0.0 -DE/DX = 0.0 ! ! D18 D(3,2,11,13) 180.0 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D20 D(2,3,4,9) 180.0 -DE/DX = 0.0 ! ! D21 D(10,3,4,5) 180.0 -DE/DX = 0.0 ! ! D22 D(10,3,4,9) 0.0 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D24 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D25 D(9,4,5,6) 180.0 -DE/DX = 0.0 ! ! D26 D(9,4,5,8) 0.0 -DE/DX = 0.0 ! ! D27 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D28 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D29 D(8,5,6,1) 180.0 -DE/DX = 0.0 ! ! D30 D(8,5,6,7) 0.0 -DE/DX = 0.0 ! ! D31 D(2,11,13,14) 180.0 -DE/DX = 0.0 ! ! D32 D(12,11,13,14) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.311266D+00 0.791159D+00 0.263902D+01 x -0.225228D-01 -0.572473D-01 -0.190956D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.310450D+00 -0.789085D+00 -0.263210D+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 0.942365D+02 0.139644D+02 0.155375D+02 aniso 0.657260D+02 0.973958D+01 0.108367D+02 xx 0.120801D+03 0.179008D+02 0.199173D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.521081D+02 0.772162D+01 0.859146D+01 zx -0.886662D+01 -0.131390D+01 -0.146191D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.109801D+03 0.162708D+02 0.181037D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00000000 0.00000000 0.00000000 6 -0.19311987 0.00000000 -2.66192336 6 2.03453419 -0.00000001 -4.10841923 6 4.38626880 -0.00000002 -2.98551626 6 4.55131011 -0.00000002 -0.34871761 6 2.39380628 -0.00000001 1.12157642 1 2.49508192 -0.00000001 3.16466980 1 6.38563523 -0.00000003 0.56212774 1 6.07944937 -0.00000003 -4.13249819 1 1.83750484 -0.00000001 -6.14383646 6 -2.58995402 0.00000002 -4.08228709 8 -2.80627164 0.00000002 -6.34978841 8 -4.70515630 0.00000003 -2.56823201 1 -6.15722292 0.00000003 -3.68608040 8 -1.98721749 0.00000001 1.60255084 1 -3.55071423 0.00000002 0.64330657 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.311266D+00 0.791159D+00 0.263902D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.311266D+00 0.791159D+00 0.263902D+01 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 0.942365D+02 0.139644D+02 0.155375D+02 aniso 0.657260D+02 0.973958D+01 0.108367D+02 xx 0.122023D+03 0.180819D+02 0.201188D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.521081D+02 0.772162D+01 0.859146D+01 zx 0.797993D+01 0.118250D+01 0.131571D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.108579D+03 0.160897D+02 0.179022D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\Freq\RB3LYP\6-311+G(2d,p)\C7H6O3\BESSELMAN\25-Dec -2021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+ G(2d,p) Freq\\C7H6O3 UW-Bootcamp salicylic acid\\0,1\C,0.,-0.000000001 5,0.\C,0.,-0.0000000042,1.412331373\C,1.231120919,0.0000000006,2.09047 92203\C,2.4293463974,0.000000008,1.4077727707\C,2.4154888586,0.0000000 107,0.009777117\C,1.2204812825,0.000000006,-0.6836172584\H,1.195702209 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Statistics are no substitute for judgment. -- Henry Clay Job cpu time: 0 days 1 hours 18 minutes 46.5 seconds. Elapsed time: 0 days 0 hours 6 minutes 34.6 seconds. File lengths (MBytes): RWF= 144 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Sat Dec 25 15:28:02 2021.