Entering Gaussian System, Link 0=/usr/software/gaussian16/g16.revA03_sse4_2/g16/g16 Initial command: /usr/software/gaussian16/g16.revA03_sse4_2/g16/l1.exe "/scr/dsmall/123820/Gau-10876.inp" -scrdir="/scr/dsmall/123820/" Entering Link 1 = /usr/software/gaussian16/g16.revA03_sse4_2/g16/l1.exe PID= 10877. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, 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 A.03, 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, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 10-May-2021 ****************************************** %mem=120GB %oldchk=03-ac %chk=04-ac %nproc=16 Will use up to 16 processors via shared memory. Copying data from "03-ac.chk" to current chk file "04-ac.chk" IOpt= 2 FromEx=T IUOpen= 4 IOptOp= 5 NList= 0 IFRang= 0 IUIn= 4 IUOut= 2. ---------------------------------------------------------------------- # Freq=noraman B3LYP/6-31G(d) TD=(Read,NStates=6,Root=1) Geom=Check Gu ess=Read ---------------------------------------------------------------------- 1/10=4,29=2,30=1,38=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=9,14=-4,25=1,30=1,71=2,74=-5,116=-2,140=1/1,2,3,8; 4/5=1/1; 5/5=2,38=6,98=1/2; 8/6=1,10=2,107=1,108=6/1; 9/8=1,15=3,41=6,42=1,49=3,70=2/14; 10/5=2004,20=4,28=1/2; 11/6=1,8=1,12=-1,16=1,42=3/1,2,10; 10/6=3,21=1,28=1/2,14; 6/7=2,8=2,9=2,10=2/1; 7/8=1,10=1,12=6,13=8,14=1,25=1,44=2/1,2,3,16; 1/10=4,30=1/3; 99//99; -------------------------- Anisole excited state freq -------------------------- Structure from the checkpoint file: "04-ac.chk" Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). O,0,1.856955842,-0.5857054422,0.0001437596 C,0,0.5537739554,-0.2099581128,0.0001064377 C,0,0.1425063576,1.1523233141,0.0000732381 C,0,-0.3578110145,-1.3034923678,0.0001030849 C,0,-1.2629961773,1.4193634098,0.0000350778 C,0,-1.7579956393,-1.0146471278,0.0000646421 C,0,-2.1794679272,0.3365128669,0.0000310987 C,0,2.8878512432,0.397810221,0.0001631232 H,0,0.8602770711,1.9617724576,0.0000708096 H,0,0.0342200299,-2.3128473433,0.0001331552 H,0,-1.623179214,2.441634008,0.0000080785 H,0,-2.4859741039,-1.8174804904,0.0000613806 H,0,-3.2446187846,0.5552781668,0.0000012019 H,0,2.8235400756,1.0260408597,0.8952873587 H,0,2.8236031194,1.0260095719,-0.8949878059 H,0,3.8267151666,-0.1568139917,0.0002053593 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3563 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.4248 calculate D2E/DX2 analytically ! ! R3 R(2,3) 1.423 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.4237 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.4306 calculate D2E/DX2 analytically ! ! R6 R(3,9) 1.0819 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.4297 calculate D2E/DX2 analytically ! ! R8 R(4,10) 1.0828 calculate D2E/DX2 analytically ! ! R9 R(5,7) 1.4186 calculate D2E/DX2 analytically ! ! R10 R(5,11) 1.0839 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.4154 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0837 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0874 calculate D2E/DX2 analytically ! ! R14 R(8,14) 1.0955 calculate D2E/DX2 analytically ! ! R15 R(8,15) 1.0955 calculate D2E/DX2 analytically ! ! R16 R(8,16) 1.0904 calculate D2E/DX2 analytically ! ! A1 A(2,1,8) 120.2635 calculate D2E/DX2 analytically ! ! A2 A(1,2,3) 122.8828 calculate D2E/DX2 analytically ! ! A3 A(1,2,4) 113.7312 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 123.3861 calculate D2E/DX2 analytically ! ! A5 A(2,3,5) 117.5566 calculate D2E/DX2 analytically ! ! A6 A(2,3,9) 121.6365 calculate D2E/DX2 analytically ! ! A7 A(5,3,9) 120.8069 calculate D2E/DX2 analytically ! ! A8 A(2,4,6) 118.159 calculate D2E/DX2 analytically ! ! A9 A(2,4,10) 118.9589 calculate D2E/DX2 analytically ! ! A10 A(6,4,10) 122.8821 calculate D2E/DX2 analytically ! ! A11 A(3,5,7) 119.4852 calculate D2E/DX2 analytically ! ! A12 A(3,5,11) 120.167 calculate D2E/DX2 analytically ! ! A13 A(7,5,11) 120.3478 calculate D2E/DX2 analytically ! ! A14 A(4,6,7) 118.9805 calculate D2E/DX2 analytically ! ! A15 A(4,6,12) 120.5444 calculate D2E/DX2 analytically ! ! A16 A(7,6,12) 120.475 calculate D2E/DX2 analytically ! ! A17 A(5,7,6) 122.4326 calculate D2E/DX2 analytically ! ! A18 A(5,7,13) 118.6367 calculate D2E/DX2 analytically ! ! A19 A(6,7,13) 118.9307 calculate D2E/DX2 analytically ! ! A20 A(1,8,14) 110.6954 calculate D2E/DX2 analytically ! ! A21 A(1,8,15) 110.6953 calculate D2E/DX2 analytically ! ! A22 A(1,8,16) 105.7753 calculate D2E/DX2 analytically ! ! A23 A(14,8,15) 109.5962 calculate D2E/DX2 analytically ! ! A24 A(14,8,16) 110.0108 calculate D2E/DX2 analytically ! ! A25 A(15,8,16) 110.0108 calculate D2E/DX2 analytically ! ! D1 D(8,1,2,3) 0.0006 calculate D2E/DX2 analytically ! ! D2 D(8,1,2,4) -179.9995 calculate D2E/DX2 analytically ! ! D3 D(2,1,8,14) 60.866 calculate D2E/DX2 analytically ! ! D4 D(2,1,8,15) -60.8675 calculate D2E/DX2 analytically ! ! D5 D(2,1,8,16) 179.9993 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,5) 180.0 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,9) 0.0003 calculate D2E/DX2 analytically ! ! D8 D(4,2,3,5) 0.0 calculate D2E/DX2 analytically ! ! D9 D(4,2,3,9) -179.9996 calculate D2E/DX2 analytically ! ! D10 D(1,2,4,6) -180.0 calculate D2E/DX2 analytically ! ! D11 D(1,2,4,10) 0.0002 calculate D2E/DX2 analytically ! ! D12 D(3,2,4,6) 0.0 calculate D2E/DX2 analytically ! ! D13 D(3,2,4,10) -179.9998 calculate D2E/DX2 analytically ! ! D14 D(2,3,5,7) 0.0 calculate D2E/DX2 analytically ! ! D15 D(2,3,5,11) -179.9999 calculate D2E/DX2 analytically ! ! D16 D(9,3,5,7) 179.9996 calculate D2E/DX2 analytically ! ! D17 D(9,3,5,11) -0.0003 calculate D2E/DX2 analytically ! ! D18 D(2,4,6,7) 0.0 calculate D2E/DX2 analytically ! ! D19 D(2,4,6,12) -180.0 calculate D2E/DX2 analytically ! ! D20 D(10,4,6,7) 179.9998 calculate D2E/DX2 analytically ! ! D21 D(10,4,6,12) -0.0002 calculate D2E/DX2 analytically ! ! D22 D(3,5,7,6) 0.0 calculate D2E/DX2 analytically ! ! D23 D(3,5,7,13) -180.0 calculate D2E/DX2 analytically ! ! D24 D(11,5,7,6) 180.0 calculate D2E/DX2 analytically ! ! D25 D(11,5,7,13) 0.0 calculate D2E/DX2 analytically ! ! D26 D(4,6,7,5) 0.0 calculate D2E/DX2 analytically ! ! D27 D(4,6,7,13) 180.0 calculate D2E/DX2 analytically ! ! D28 D(12,6,7,5) 179.9999 calculate D2E/DX2 analytically ! ! D29 D(12,6,7,13) -0.0001 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 8 0 1.856956 -0.585705 0.000144 2 6 0 0.553774 -0.209958 0.000106 3 6 0 0.142506 1.152323 0.000073 4 6 0 -0.357811 -1.303492 0.000103 5 6 0 -1.262996 1.419363 0.000035 6 6 0 -1.757996 -1.014647 0.000065 7 6 0 -2.179468 0.336513 0.000031 8 6 0 2.887851 0.397810 0.000163 9 1 0 0.860277 1.961772 0.000071 10 1 0 0.034220 -2.312847 0.000133 11 1 0 -1.623179 2.441634 0.000008 12 1 0 -2.485974 -1.817480 0.000061 13 1 0 -3.244619 0.555278 0.000001 14 1 0 2.823540 1.026041 0.895287 15 1 0 2.823603 1.026010 -0.894988 16 1 0 3.826715 -0.156814 0.000205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.356270 0.000000 3 C 2.441328 1.423008 0.000000 4 C 2.328177 1.423659 2.506262 0.000000 5 C 3.708693 2.440357 1.430646 2.869373 0.000000 6 C 3.640311 2.447816 2.882303 1.429667 2.483834 7 C 4.140435 2.787336 2.461120 2.451133 1.418621 8 C 1.424798 2.411908 2.847140 3.664526 4.274705 9 H 2.735510 2.193253 1.081852 3.485067 2.191460 10 H 2.511053 2.166121 3.466862 1.082814 3.951223 11 H 4.612605 3.430753 2.186314 3.953116 1.083868 12 H 4.514234 3.438633 3.965935 2.189352 3.460178 13 H 5.227610 3.874710 3.439343 3.433466 2.161821 14 H 2.081656 2.735120 2.829363 4.043399 4.201899 15 H 2.081656 2.735130 2.829376 4.043410 4.201915 16 H 2.015912 3.273373 3.909889 4.338794 5.328180 6 7 8 9 10 6 C 0.000000 7 C 1.415370 0.000000 8 C 4.855814 5.067690 0.000000 9 H 3.964142 3.446958 2.560671 0.000000 10 H 2.212998 3.452466 3.935845 4.353705 0.000000 11 H 3.458909 2.177382 4.952435 2.529392 5.035083 12 H 1.083741 2.175691 5.812531 5.047787 2.568417 13 H 2.162109 1.087384 6.134491 4.339170 4.356252 14 H 5.094733 5.129037 1.095471 2.351895 4.441822 15 H 5.094747 5.129053 1.095471 2.351900 4.441831 16 H 5.650210 6.026409 1.090446 3.645293 4.362511 11 12 13 14 15 11 H 0.000000 12 H 4.345627 0.000000 13 H 2.487449 2.491089 0.000000 14 H 4.751709 6.089169 6.151886 0.000000 15 H 4.751724 6.089184 6.151903 1.790275 0.000000 16 H 6.037655 6.527470 7.107098 1.790720 1.790719 16 16 H 0.000000 Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.742225 -0.661643 0.000051 2 6 0 0.445524 -0.264107 0.000014 3 6 0 0.057146 1.104876 -0.000020 4 6 0 -0.484261 -1.342210 0.000010 5 6 0 -1.343684 1.395434 -0.000058 6 6 0 -1.879407 -1.029938 -0.000028 7 6 0 -2.278175 0.328096 -0.000062 8 6 0 2.789460 0.304457 0.000070 9 1 0 0.788382 1.902181 -0.000022 10 1 0 -0.109201 -2.357994 0.000040 11 1 0 -1.686683 2.423598 -0.000085 12 1 0 -2.620739 -1.820458 -0.000032 13 1 0 -3.339510 0.564682 -0.000092 14 1 0 2.735687 0.933677 0.895194 15 1 0 2.735749 0.933644 -0.895081 16 1 0 3.718896 -0.265825 0.000112 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8253668 1.5509510 1.1825751 Standard basis: 6-31G(d) (6D, 7F) There are 136 symmetry adapted cartesian basis functions of A symmetry. There are 136 symmetry adapted basis functions of A symmetry. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9873018556 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 5.89D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Initial guess from the checkpoint file: "04-ac.chk" B after Tr= -0.197766 -0.084844 -0.000176 Rot= 0.999965 -0.000000 -0.000000 0.008380 Ang= 0.96 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -346.765743361 A.U. after 4 cycles NFock= 4 Conv=0.16D-08 -V/T= 2.0106 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 9 136 NBasis= 136 NAE= 29 NBE= 29 NFC= 8 NFV= 0 NROrb= 128 NOA= 21 NOB= 21 NVA= 107 NVB= 107 Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Generating guess from checkpoint file densities. Convergence on wavefunction: 0.000001000000000 Iteration 1 Dimension 12 NMult 0 NNew 12 CISAX will form 12 AO SS matrices at one time. Iteration 2 Dimension 24 NMult 12 NNew 12 Iteration 3 Dimension 36 NMult 24 NNew 12 Iteration 4 Dimension 48 NMult 36 NNew 12 Iteration 5 Dimension 60 NMult 48 NNew 12 Iteration 6 Dimension 72 NMult 60 NNew 12 Iteration 7 Dimension 84 NMult 72 NNew 12 Iteration 8 Dimension 92 NMult 84 NNew 8 Iteration 9 Dimension 98 NMult 92 NNew 6 *********************************************************************** Excited states from singles matrix: *********************************************************************** Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 -0.0935 -0.5267 0.0000 0.2861 0.0343 2 0.6412 0.1237 0.0000 0.4264 0.0605 3 1.9226 -0.3175 0.0001 3.7971 0.6276 4 0.1904 1.1232 -0.0000 1.2977 0.2168 5 0.0000 -0.0000 -0.0535 0.0029 0.0005 6 -0.0000 -0.0000 0.0428 0.0018 0.0003 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0220 0.0997 -0.0000 0.0104 0.0387 2 -0.1376 -0.0283 -0.0000 0.0197 0.0618 3 -0.4763 0.0786 -0.0000 0.2330 0.6266 4 -0.0536 -0.2788 0.0000 0.0806 0.2145 5 -0.0000 0.0000 0.0233 0.0005 0.0014 6 0.0000 0.0000 0.0135 0.0002 0.0004 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 -0.0000 -0.5648 2 0.0000 -0.0000 -0.0471 3 0.0000 -0.0000 -0.3194 4 -0.0000 0.0000 0.7855 5 -0.0887 -0.4006 -0.0000 6 -0.1395 -0.2694 -0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 -0.0345 -0.0012 0.0055 -0.1224 0.0000 -0.0000 2 -0.1292 0.0329 0.0042 -0.0171 -0.0000 -0.0000 3 0.7821 0.0843 -0.0108 -0.2165 0.0000 -0.0000 4 0.1482 0.0134 -0.0021 0.4431 -0.0000 0.0000 5 -0.0000 -0.0000 0.0000 -0.0000 0.1779 0.0399 6 -0.0000 0.0000 0.0000 -0.0000 0.0294 0.0025 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 -0.0003 0.0016 -0.0008 0.0002 90.00 2 0.0002 -0.0005 -0.0009 -0.0004 90.00 3 0.0070 -0.0003 -0.0098 -0.0010 90.00 4 0.0017 0.0028 0.0005 0.0017 90.00 5 -0.0018 0.0000 -0.0003 -0.0007 90.00 6 -0.0035 -0.0004 -0.0029 -0.0023 90.00 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0010 -0.0034 0.0025 0.0000 2 -0.0017 0.0000 0.0005 -0.0004 3 -0.0142 -0.0007 0.0118 -0.0010 4 0.0031 -0.0072 0.0079 0.0013 5 0.0003 -0.0022 -0.0002 -0.0007 6 -0.0012 -0.0052 0.0004 -0.0020 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.0021 -0.0525 -0.0000 0.0546 0.0364 2 -0.0882 -0.0035 -0.0000 0.0917 0.0611 3 -0.9157 -0.0250 -0.0000 0.9407 0.6271 4 -0.0102 -0.3132 -0.0000 0.3234 0.2156 5 -0.0000 -0.0000 -0.0012 0.0012 0.0008 6 -0.0000 -0.0000 0.0006 -0.0006 -0.0004 Excitation energies and oscillator strengths: Excited State 1: Singlet-A 4.8921 eV 253.44 nm f=0.0343 =0.000 28 -> 31 0.29147 29 -> 30 0.63756 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -346.585962093 Copying the excited state density for this state as the 1-particle RhoCI density. Excited State 2: Singlet-A 5.7868 eV 214.26 nm f=0.0605 =0.000 28 -> 30 -0.37362 29 -> 31 0.58796 Excited State 3: Singlet-A 6.7466 eV 183.77 nm f=0.6276 =0.000 28 -> 30 0.58631 29 -> 31 0.37282 Excited State 4: Singlet-A 6.8199 eV 181.80 nm f=0.2168 =0.000 27 -> 30 -0.30031 28 -> 31 0.57984 29 -> 30 -0.25713 Excited State 5: Singlet-A 7.2309 eV 171.47 nm f=0.0005 =0.000 29 -> 32 0.69088 29 -> 33 -0.13631 Excited State 6: Singlet-A 7.4862 eV 165.62 nm f=0.0003 =0.000 24 -> 30 -0.11728 26 -> 30 0.69467 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 6 LETran= 118. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=58813840. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=1.30D-02 Max=2.92D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=4.51D-03 Max=1.37D-01 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.85D-03 Max=9.89D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.46D-03 Max=2.47D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.06D-03 Max=2.34D-02 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.60D-04 Max=4.20D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.12D-04 Max=2.61D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.17D-04 Max=2.72D-03 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=8.43D-05 Max=1.23D-03 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.22D-05 Max=2.87D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-05 Max=1.50D-04 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=3.43D-06 Max=4.97D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.02D-06 Max=2.46D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=5.48D-07 Max=7.32D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.67D-07 Max=4.46D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.25D-07 Max=2.09D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=3.04D-08 Max=4.94D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=6.10D-09 Max=8.75D-08 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.33D-09 Max=2.17D-08 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=1.92D-10 Max=2.26D-09 NDo= 1 LinEq1: Iter= 20 NonCon= 0 RMS=3.63D-11 Max=3.96D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 20 iterations. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. 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. 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. G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 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. Keep R1 ints in memory in canonical form, NReq=58762426. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 51. 48 vectors produced by pass 0 Test12= 6.08D-15 1.96D-09 XBig12= 1.19D+02 7.08D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 6.08D-15 1.96D-09 XBig12= 2.32D+01 1.15D+00. 48 vectors produced by pass 2 Test12= 6.08D-15 1.96D-09 XBig12= 1.84D-01 8.02D-02. 48 vectors produced by pass 3 Test12= 6.08D-15 1.96D-09 XBig12= 4.10D-04 2.62D-03. 48 vectors produced by pass 4 Test12= 6.08D-15 1.96D-09 XBig12= 4.56D-07 8.05D-05. 31 vectors produced by pass 5 Test12= 6.08D-15 1.96D-09 XBig12= 3.20D-10 2.47D-06. 3 vectors produced by pass 6 Test12= 6.08D-15 1.96D-09 XBig12= 1.89D-13 6.45D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 274 with 51 vectors. Isotropic polarizability for W= 0.000000 73.12 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. This link is doing 51 degrees of freedom Form MO integral derivatives with frozen-active canonical formalism. CISSec: MDV= 16106120126 Doing TD-HF/TD-DFT second derivatives, IDoFFX=6 IOneXC=4 IRadAn= 1. Frozen orbitals handled with amplitudes over full window. Keep R1, R2, and R3 ints in memory in canonical form, NReq=145672866. CISAX will form 51 AO SS matrices at one time. 48 vectors produced by pass 0 Test12= 8.81D-15 1.96D-09 XBig12= 4.64D+01 5.55D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 8.81D-15 1.96D-09 XBig12= 1.24D+01 1.86D+00. 48 vectors produced by pass 2 Test12= 8.81D-15 1.96D-09 XBig12= 4.68D-01 1.78D-01. 48 vectors produced by pass 3 Test12= 8.81D-15 1.96D-09 XBig12= 1.96D-03 1.24D-02. 48 vectors produced by pass 4 Test12= 8.81D-15 1.96D-09 XBig12= 4.47D-06 3.71D-04. 35 vectors produced by pass 5 Test12= 8.81D-15 1.96D-09 XBig12= 6.53D-09 1.55D-05. 17 vectors produced by pass 6 Test12= 8.81D-15 1.96D-09 XBig12= 7.67D-12 4.43D-07. 2 vectors produced by pass 7 Test12= 8.81D-15 1.96D-09 XBig12= 7.74D-15 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 6.41D-15 Solved reduced A of dimension 294 with 51 vectors. SavDET: read IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 6 NDeriv= 0 LETran= 118. SavDET: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 6 NDeriv= 51 LETran= 934. TDDxLx will form 51 C1x/S1x matrices at one time. Interchange theorem applied. FoFJK: IHMeth= 1 ICntrl= 5100 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17208 -10.24747 -10.24045 -10.19386 -10.19261 Alpha occ. eigenvalues -- -10.18966 -10.18595 -10.18249 -1.06001 -0.83050 Alpha occ. eigenvalues -- -0.74872 -0.73402 -0.68725 -0.60482 -0.57984 Alpha occ. eigenvalues -- -0.52714 -0.48031 -0.47009 -0.46650 -0.44358 Alpha occ. eigenvalues -- -0.42067 -0.40598 -0.36828 -0.36182 -0.35009 Alpha occ. eigenvalues -- -0.32142 -0.31131 -0.24201 -0.21010 Alpha virt. eigenvalues -- -0.00426 0.01716 0.09326 0.10730 0.13167 Alpha virt. eigenvalues -- 0.14963 0.15690 0.15855 0.16663 0.16825 Alpha virt. eigenvalues -- 0.18718 0.19647 0.25504 0.29292 0.29854 Alpha virt. eigenvalues -- 0.32929 0.35313 0.47206 0.49462 0.50787 Alpha virt. eigenvalues -- 0.52538 0.54468 0.55473 0.57072 0.58757 Alpha virt. eigenvalues -- 0.59325 0.60769 0.61660 0.61867 0.62020 Alpha virt. eigenvalues -- 0.63199 0.66655 0.68352 0.74552 0.75534 Alpha virt. eigenvalues -- 0.83034 0.84559 0.84751 0.85445 0.86058 Alpha virt. eigenvalues -- 0.88198 0.89771 0.92371 0.93739 0.93984 Alpha virt. eigenvalues -- 0.96292 1.01726 1.04419 1.04555 1.09065 Alpha virt. eigenvalues -- 1.09973 1.15740 1.19568 1.25747 1.28640 Alpha virt. eigenvalues -- 1.34026 1.37424 1.40342 1.44232 1.44289 Alpha virt. eigenvalues -- 1.45252 1.50136 1.50845 1.52952 1.68066 Alpha virt. eigenvalues -- 1.75850 1.79921 1.82423 1.88219 1.89262 Alpha virt. eigenvalues -- 1.95915 1.96037 1.96686 1.98746 2.04862 Alpha virt. eigenvalues -- 2.07038 2.10407 2.10802 2.13057 2.14852 Alpha virt. eigenvalues -- 2.20935 2.22745 2.25581 2.27533 2.34094 Alpha virt. eigenvalues -- 2.35526 2.51150 2.53557 2.57910 2.59560 Alpha virt. eigenvalues -- 2.62765 2.65972 2.68439 2.72111 2.76183 Alpha virt. eigenvalues -- 2.86517 2.97359 3.15715 3.35631 4.03601 Alpha virt. eigenvalues -- 4.06906 4.11428 4.19332 4.30278 4.33997 Alpha virt. eigenvalues -- 4.42617 4.70935 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.200500 0.278467 -0.058919 -0.056363 0.003599 0.002767 2 C 0.278467 4.506557 0.480714 0.534955 -0.002613 -0.015808 3 C -0.058919 0.480714 5.098178 -0.066132 0.490950 -0.032091 4 C -0.056363 0.534955 -0.066132 4.996333 -0.031693 0.520191 5 C 0.003599 -0.002613 0.490950 -0.031693 4.875145 -0.026198 6 C 0.002767 -0.015808 -0.032091 0.520191 -0.026198 4.865998 7 C 0.000214 -0.035289 -0.038565 -0.038765 0.549491 0.539052 8 C 0.246497 -0.041494 -0.007036 0.004470 0.000244 -0.000134 9 H -0.007759 -0.043149 0.354872 0.003845 -0.039206 0.000367 10 H 0.000602 -0.035129 0.006166 0.346095 0.000011 -0.039914 11 H -0.000050 0.002756 -0.038819 0.000560 0.357334 0.004130 12 H -0.000055 0.003639 0.000359 -0.039596 0.004350 0.359305 13 H 0.000001 0.000466 0.004990 0.004594 -0.043565 -0.044188 14 H -0.036169 -0.003472 0.004577 0.000024 -0.000147 0.000004 15 H -0.036169 -0.003472 0.004577 0.000024 -0.000147 0.000004 16 H -0.033311 0.003037 0.000288 -0.000124 0.000000 0.000003 7 8 9 10 11 12 1 O 0.000214 0.246497 -0.007759 0.000602 -0.000050 -0.000055 2 C -0.035289 -0.041494 -0.043149 -0.035129 0.002756 0.003639 3 C -0.038565 -0.007036 0.354872 0.006166 -0.038819 0.000359 4 C -0.038765 0.004470 0.003845 0.346095 0.000560 -0.039596 5 C 0.549491 0.000244 -0.039206 0.000011 0.357334 0.004350 6 C 0.539052 -0.000134 0.000367 -0.039914 0.004130 0.359305 7 C 4.875555 0.000009 0.003933 0.004305 -0.039207 -0.041258 8 C 0.000009 4.891885 0.006020 -0.000212 -0.000006 0.000003 9 H 0.003933 0.006020 0.589187 -0.000119 -0.004143 0.000011 10 H 0.004305 -0.000212 -0.000119 0.582144 0.000012 -0.004566 11 H -0.039207 -0.000006 -0.004143 0.000012 0.590107 -0.000158 12 H -0.041258 0.000003 0.000011 -0.004566 -0.000158 0.589194 13 H 0.359299 -0.000000 -0.000155 -0.000141 -0.005279 -0.005380 14 H -0.000008 0.362386 0.001643 0.000029 0.000003 -0.000000 15 H -0.000008 0.362386 0.001643 0.000029 0.000003 -0.000000 16 H 0.000000 0.386812 -0.000071 -0.000031 -0.000000 -0.000000 13 14 15 16 1 O 0.000001 -0.036169 -0.036169 -0.033311 2 C 0.000466 -0.003472 -0.003472 0.003037 3 C 0.004990 0.004577 0.004577 0.000288 4 C 0.004594 0.000024 0.000024 -0.000124 5 C -0.043565 -0.000147 -0.000147 0.000000 6 C -0.044188 0.000004 0.000004 0.000003 7 C 0.359299 -0.000008 -0.000008 0.000000 8 C -0.000000 0.362386 0.362386 0.386812 9 H -0.000155 0.001643 0.001643 -0.000071 10 H -0.000141 0.000029 0.000029 -0.000031 11 H -0.005279 0.000003 0.000003 -0.000000 12 H -0.005380 -0.000000 -0.000000 -0.000000 13 H 0.607491 0.000000 0.000000 -0.000000 14 H 0.000000 0.599036 -0.048895 -0.031498 15 H 0.000000 -0.048895 0.599036 -0.031499 16 H -0.000000 -0.031498 -0.031499 0.535775 Mulliken charges: 1 1 O -0.503852 2 C 0.369836 3 C -0.204110 4 C -0.178417 5 C -0.137554 6 C -0.133487 7 C -0.138760 8 C -0.211828 9 H 0.133080 10 H 0.140718 11 H 0.132756 12 H 0.134152 13 H 0.121868 14 H 0.152489 15 H 0.152489 16 H 0.170620 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.503852 2 C 0.369836 3 C -0.071030 4 C -0.037698 5 C -0.004798 6 C 0.000665 7 C -0.016892 8 C 0.263769 APT charges: 1 1 O -0.623926 2 C 0.347125 3 C -0.077162 4 C -0.052603 5 C -0.286209 6 C -0.273667 7 C 0.376812 8 C 0.536416 9 H 0.039279 10 H 0.044916 11 H 0.021313 12 H 0.020317 13 H 0.002523 14 H -0.035497 15 H -0.035498 16 H -0.004137 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.623926 2 C 0.347125 3 C -0.037884 4 C -0.007687 5 C -0.264896 6 C -0.253350 7 C 0.379335 8 C 0.461283 Electronic spatial extent (au): = 993.7031 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9081 Y= 1.0248 Z= 0.0000 Tot= 1.3692 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.6254 YY= -43.6413 ZZ= -50.3013 XY= 2.8171 XZ= 0.0002 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.8973 YY= 0.8813 ZZ= -5.7786 XY= 2.8171 XZ= 0.0002 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.6820 YYY= -1.9479 ZZZ= 0.0006 XYY= -1.7392 XXY= 3.1450 XXZ= 0.0001 XZZ= 7.7727 YZZ= -0.6942 YYZ= -0.0000 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -823.5452 YYYY= -313.1666 ZZZZ= -57.4574 XXXY= 3.1344 XXXZ= -0.0076 YYYX= -2.8644 YYYZ= 0.0015 ZZZX= -0.0117 ZZZY= 0.0027 XXYY= -201.3587 XXZZ= -172.7291 YYZZ= -71.4540 XXYZ= 0.0005 YYXZ= -0.0033 ZZXY= 0.1664 N-N= 3.419873018556D+02 E-N=-1.489413567638D+03 KE= 3.431405366466D+02 Exact polarizability: 124.164 0.836 80.299 0.002 -0.001 33.478 Approx polarizability: 156.164 -1.263 143.586 0.003 -0.002 48.202 Calling FoFJK, ICntrl= 10105127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.8795 -0.0010 -0.0007 -0.0004 2.0554 2.9148 Low frequencies --- 34.3096 114.7907 173.4368 Diagonal vibrational polarizability: 8.1909898 2.6489024 52.3266155 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 -- 34.3096 114.7904 173.4368 Red. masses -- 1.7816 1.8945 1.8014 Frc consts -- 0.0012 0.0147 0.0319 IR Inten -- 1.4698 3.4888 0.4413 Atom AN X Y Z X Y Z X Y Z 1 8 -0.00 0.00 0.12 0.00 -0.00 -0.07 0.00 -0.00 -0.13 2 6 -0.00 0.00 0.08 0.00 -0.00 -0.06 -0.00 0.00 0.06 3 6 -0.00 0.00 0.11 0.00 -0.00 -0.03 -0.00 0.00 0.07 4 6 0.00 0.00 -0.01 0.00 -0.00 -0.08 -0.00 0.00 0.16 5 6 0.00 -0.00 -0.06 0.00 -0.00 -0.13 -0.00 0.00 0.02 6 6 -0.00 -0.00 -0.00 -0.00 0.00 0.16 0.00 -0.00 -0.02 7 6 0.00 -0.00 -0.07 -0.00 0.00 0.06 0.00 -0.00 -0.12 8 6 0.00 -0.00 -0.16 -0.00 0.00 0.13 -0.00 -0.00 0.01 9 1 -0.00 0.00 0.65 -0.00 0.00 0.34 0.00 -0.00 -0.14 10 1 0.00 -0.00 -0.40 0.00 -0.00 -0.41 -0.00 0.00 0.34 11 1 0.00 -0.00 -0.11 0.00 -0.00 -0.26 0.00 -0.00 -0.02 12 1 -0.00 -0.00 0.00 -0.00 0.00 0.36 0.00 -0.00 -0.10 13 1 0.00 -0.00 -0.11 -0.00 0.00 0.14 0.00 -0.00 -0.31 14 1 0.25 -0.02 -0.12 0.08 -0.29 0.34 0.20 -0.37 0.28 15 1 -0.25 0.02 -0.12 -0.08 0.29 0.34 -0.20 0.37 0.28 16 1 0.00 -0.00 -0.41 0.00 -0.00 -0.13 0.00 -0.00 -0.44 4 5 6 A A A Frequencies -- 206.3189 257.8824 374.7008 Red. masses -- 1.9765 3.1090 2.3078 Frc consts -- 0.0496 0.1218 0.1909 IR Inten -- 0.8434 5.2003 4.6044 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.00 -0.15 0.04 -0.05 -0.00 0.00 -0.00 0.01 2 6 -0.00 0.00 0.05 0.01 -0.15 0.00 0.00 -0.00 -0.10 3 6 -0.00 0.00 0.19 0.08 -0.13 0.00 0.00 -0.00 -0.18 4 6 0.00 0.00 0.03 -0.06 -0.10 -0.00 -0.00 0.00 0.10 5 6 -0.00 -0.00 -0.05 0.13 0.01 0.00 -0.00 0.00 0.18 6 6 -0.00 0.00 0.08 -0.03 0.05 0.00 -0.00 0.00 0.12 7 6 0.00 -0.00 -0.09 0.06 0.08 -0.00 0.00 -0.00 -0.13 8 6 0.00 -0.00 0.00 -0.20 0.23 -0.00 -0.00 0.00 0.02 9 1 -0.00 0.00 0.22 0.13 -0.18 0.00 -0.00 0.00 0.34 10 1 0.00 -0.00 -0.13 -0.16 -0.14 -0.00 0.00 -0.00 -0.55 11 1 0.00 -0.00 -0.22 0.23 0.04 -0.00 -0.00 0.00 0.39 12 1 -0.00 0.00 0.13 -0.11 0.12 0.00 0.00 -0.00 -0.07 13 1 0.00 -0.00 -0.25 0.08 0.15 -0.00 0.00 -0.00 -0.54 14 1 -0.35 0.25 -0.20 -0.37 0.21 0.00 -0.05 0.03 -0.00 15 1 0.35 -0.25 -0.20 -0.37 0.21 -0.00 0.05 -0.03 -0.00 16 1 -0.00 -0.00 0.52 -0.05 0.48 0.00 -0.00 0.00 0.11 7 8 9 A A A Frequencies -- 387.4462 435.7878 516.3467 Red. masses -- 2.3619 5.0489 5.7194 Frc consts -- 0.2089 0.5649 0.8984 IR Inten -- 7.8260 0.3159 8.1232 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.00 -0.09 0.21 0.09 0.00 0.13 -0.18 0.00 2 6 -0.00 -0.00 0.08 0.07 -0.15 0.00 0.17 0.10 -0.00 3 6 0.00 -0.00 -0.11 -0.11 -0.20 0.00 0.17 0.12 0.00 4 6 -0.00 0.00 0.21 -0.12 -0.05 -0.00 -0.10 0.33 -0.00 5 6 0.00 -0.00 -0.08 -0.09 -0.04 0.00 0.07 -0.26 0.00 6 6 0.00 -0.00 -0.17 -0.14 0.11 -0.00 -0.22 -0.06 -0.00 7 6 -0.00 0.00 0.11 -0.22 0.10 -0.00 -0.18 -0.08 -0.00 8 6 0.00 0.00 0.02 0.31 0.09 0.00 -0.04 0.04 -0.00 9 1 -0.00 0.00 0.64 -0.11 -0.19 -0.00 -0.07 0.33 -0.00 10 1 0.00 -0.00 -0.26 -0.36 -0.15 -0.00 -0.06 0.33 -0.00 11 1 -0.00 0.00 0.11 0.09 0.03 -0.00 0.02 -0.27 0.00 12 1 0.00 -0.00 -0.35 -0.14 0.10 0.00 -0.03 -0.23 -0.00 13 1 -0.00 0.00 0.47 -0.21 0.12 -0.00 -0.12 0.18 -0.00 14 1 -0.12 0.00 0.01 0.37 0.09 0.00 -0.21 0.02 -0.00 15 1 0.12 -0.00 0.01 0.37 0.09 -0.00 -0.21 0.02 0.00 16 1 -0.00 0.00 0.16 0.25 -0.01 0.00 0.12 0.29 0.00 10 11 12 A A A Frequencies -- 525.7695 531.7044 544.6381 Red. masses -- 1.4773 1.4464 5.3781 Frc consts -- 0.2406 0.2409 0.9399 IR Inten -- 26.6290 11.4516 8.4295 Atom AN X Y Z X Y Z X Y Z 1 8 -0.00 0.00 0.02 0.00 -0.00 0.01 -0.13 0.26 -0.00 2 6 0.00 -0.00 -0.16 0.00 -0.00 -0.12 -0.15 0.03 -0.00 3 6 -0.00 -0.00 0.06 -0.00 -0.00 -0.00 0.17 0.03 0.00 4 6 0.00 -0.00 0.00 0.00 0.00 0.05 -0.17 -0.05 0.00 5 6 0.00 0.00 -0.10 -0.00 0.00 0.10 0.22 -0.13 0.00 6 6 0.00 0.00 0.06 0.00 0.00 -0.11 -0.23 -0.18 -0.00 7 6 0.00 0.00 -0.03 -0.00 0.00 -0.03 0.14 -0.07 0.00 8 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.11 0.05 0.00 9 1 -0.00 0.00 0.41 -0.00 0.00 0.38 0.27 -0.07 0.00 10 1 -0.00 0.00 0.57 -0.00 0.00 0.33 -0.04 -0.01 0.00 11 1 -0.00 0.00 0.65 0.00 -0.00 -0.42 0.11 -0.16 -0.00 12 1 0.00 -0.00 -0.16 -0.00 0.00 0.72 -0.32 -0.09 0.00 13 1 -0.00 0.00 0.13 -0.00 -0.00 0.08 0.21 0.22 0.00 14 1 0.00 0.01 -0.00 -0.00 0.02 -0.01 0.33 0.06 0.01 15 1 -0.00 -0.01 -0.00 0.00 -0.02 -0.01 0.33 0.06 -0.01 16 1 -0.00 -0.00 0.02 0.00 0.00 0.02 -0.09 -0.28 0.00 13 14 15 A A A Frequencies -- 604.8391 649.3489 785.3784 Red. masses -- 1.4992 1.8080 5.0944 Frc consts -- 0.3231 0.4492 1.8514 IR Inten -- 52.4568 10.2641 5.9567 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.00 -0.03 0.00 -0.00 -0.04 0.14 -0.19 0.00 2 6 -0.00 0.00 0.17 -0.00 0.00 0.15 -0.03 0.00 0.00 3 6 0.00 -0.00 -0.06 0.00 -0.00 -0.13 -0.04 0.24 -0.00 4 6 0.00 0.00 -0.06 0.00 -0.00 -0.14 -0.12 -0.15 -0.00 5 6 0.00 -0.00 -0.02 -0.00 -0.00 0.07 -0.11 0.26 -0.00 6 6 0.00 -0.00 -0.03 -0.00 0.00 0.07 -0.17 -0.18 -0.00 7 6 0.00 -0.00 -0.09 -0.00 -0.00 -0.00 0.18 -0.05 0.00 8 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.13 0.08 0.00 9 1 0.00 0.00 -0.03 -0.00 0.00 0.56 0.01 0.21 -0.00 10 1 -0.00 0.00 -0.00 -0.00 0.00 0.63 -0.04 -0.12 0.00 11 1 -0.00 0.00 0.66 0.00 -0.00 -0.31 -0.44 0.15 -0.00 12 1 -0.00 0.00 0.70 0.00 -0.00 -0.32 -0.39 0.02 -0.00 13 1 -0.00 0.00 0.20 0.00 -0.00 -0.13 0.17 -0.08 0.00 14 1 -0.01 -0.01 -0.00 -0.02 0.01 -0.01 -0.06 0.05 -0.00 15 1 0.01 0.01 -0.00 0.02 -0.01 -0.01 -0.06 0.05 0.00 16 1 -0.00 0.00 0.01 -0.00 0.00 0.03 0.27 0.31 0.00 16 17 18 A A A Frequencies -- 835.3557 981.6806 997.3209 Red. masses -- 1.4726 5.6664 2.5048 Frc consts -- 0.6054 3.2173 1.4679 IR Inten -- 0.1676 12.5110 1.9303 Atom AN X Y Z X Y Z X Y Z 1 8 -0.00 -0.00 0.00 -0.03 -0.07 -0.00 0.00 -0.01 0.00 2 6 0.00 -0.00 -0.01 -0.05 -0.01 -0.00 -0.01 0.00 -0.00 3 6 -0.00 0.00 0.01 -0.22 -0.22 -0.00 -0.02 -0.15 0.00 4 6 -0.00 -0.00 0.01 -0.15 0.33 -0.00 0.04 0.14 -0.00 5 6 -0.00 0.00 0.07 -0.03 -0.07 0.00 0.03 0.21 -0.00 6 6 -0.00 0.00 0.07 0.05 0.10 -0.00 -0.07 -0.20 0.00 7 6 0.00 -0.00 -0.18 0.38 -0.11 0.00 -0.06 0.01 -0.00 8 6 0.00 0.00 0.00 0.09 0.06 0.00 -0.00 0.01 -0.00 9 1 0.00 -0.00 -0.09 -0.22 -0.24 0.00 0.23 -0.38 0.00 10 1 0.00 -0.00 -0.09 -0.31 0.29 -0.00 0.41 0.28 0.00 11 1 0.00 -0.00 -0.21 -0.21 -0.15 -0.00 0.33 0.32 0.00 12 1 0.00 -0.00 -0.23 -0.00 0.17 -0.00 0.16 -0.42 0.00 13 1 -0.00 0.00 0.92 0.38 -0.20 0.00 -0.07 0.02 -0.00 14 1 -0.00 -0.00 0.00 0.03 0.04 0.00 0.02 0.01 0.00 15 1 0.00 0.00 0.00 0.03 0.04 -0.00 0.02 0.01 -0.00 16 1 0.00 -0.00 -0.00 0.08 0.05 0.00 -0.01 -0.00 -0.00 19 20 21 A A A Frequencies -- 1015.4750 1049.2246 1155.9005 Red. masses -- 2.3049 4.1994 1.2609 Frc consts -- 1.4004 2.7238 0.9926 IR Inten -- 10.2036 57.1880 0.8410 Atom AN X Y Z X Y Z X Y Z 1 8 -0.07 -0.05 -0.00 0.18 0.22 0.00 -0.00 0.00 0.06 2 6 -0.07 -0.05 -0.00 0.18 -0.06 0.00 0.00 0.00 0.00 3 6 0.17 0.04 0.00 0.05 -0.01 0.00 -0.00 0.00 0.00 4 6 -0.10 0.04 -0.00 -0.11 0.06 -0.00 -0.00 -0.00 -0.00 5 6 -0.03 0.07 -0.00 -0.06 0.12 -0.00 0.00 0.00 0.00 6 6 0.12 0.06 0.00 -0.04 -0.02 -0.00 0.00 -0.00 0.00 7 6 -0.09 -0.12 -0.00 0.06 -0.10 0.00 0.00 0.00 0.00 8 6 0.07 0.09 0.00 -0.23 -0.20 -0.00 0.00 -0.00 -0.13 9 1 0.45 -0.21 0.00 0.12 -0.06 0.00 -0.00 0.00 -0.01 10 1 -0.41 -0.07 -0.00 -0.63 -0.14 -0.00 -0.00 -0.00 0.01 11 1 -0.14 0.04 -0.00 -0.26 0.06 -0.00 0.00 0.00 -0.01 12 1 0.33 -0.14 0.00 -0.00 -0.05 0.00 0.00 -0.00 0.01 13 1 -0.18 -0.51 0.00 0.02 -0.32 0.00 0.00 0.00 -0.01 14 1 0.10 0.06 0.02 -0.10 -0.12 -0.02 -0.45 -0.47 0.17 15 1 0.10 0.06 -0.02 -0.10 -0.12 0.02 0.45 0.47 0.17 16 1 0.00 -0.01 0.00 -0.21 -0.17 -0.00 -0.00 -0.00 0.27 22 23 24 A A A Frequencies -- 1162.0278 1174.7633 1195.4656 Red. masses -- 1.2185 1.1618 1.3783 Frc consts -- 0.9694 0.9447 1.1606 IR Inten -- 6.3748 0.1907 0.8549 Atom AN X Y Z X Y Z X Y Z 1 8 0.02 0.02 0.00 -0.01 0.01 -0.00 0.02 0.06 -0.00 2 6 -0.03 0.03 -0.00 0.01 0.05 -0.00 -0.09 0.04 -0.00 3 6 0.06 -0.04 0.00 -0.03 -0.00 -0.00 -0.01 -0.00 -0.00 4 6 0.03 0.00 0.00 -0.04 -0.02 -0.00 -0.02 -0.01 -0.00 5 6 -0.04 -0.01 -0.00 0.06 0.02 0.00 0.01 -0.02 0.00 6 6 -0.04 0.06 -0.00 0.01 -0.00 0.00 0.03 0.00 0.00 7 6 -0.01 -0.04 0.00 -0.01 -0.05 0.00 -0.01 0.01 -0.00 8 6 0.00 -0.03 -0.00 0.03 -0.02 0.00 0.07 -0.11 0.00 9 1 0.28 -0.24 0.00 -0.30 0.25 -0.00 0.14 -0.14 0.00 10 1 0.48 0.17 0.00 -0.11 -0.04 -0.00 -0.13 -0.05 -0.00 11 1 -0.15 -0.05 -0.00 0.66 0.22 0.00 -0.05 -0.04 -0.00 12 1 -0.44 0.44 -0.00 -0.13 0.13 -0.00 0.24 -0.19 0.00 13 1 -0.08 -0.35 0.00 -0.11 -0.49 0.00 0.04 0.21 -0.00 14 1 -0.09 -0.01 -0.02 -0.11 -0.01 -0.02 -0.40 -0.03 -0.08 15 1 -0.09 -0.01 0.02 -0.11 -0.01 0.02 -0.40 -0.03 0.08 16 1 0.09 0.11 0.00 0.11 0.11 0.00 0.44 0.49 0.00 25 26 27 A A A Frequencies -- 1295.9800 1325.5932 1425.8566 Red. masses -- 3.6578 1.5257 4.4732 Frc consts -- 3.6197 1.5796 5.3582 IR Inten -- 107.3681 10.3268 57.0485 Atom AN X Y Z X Y Z X Y Z 1 8 -0.25 0.01 -0.00 0.05 -0.04 0.00 -0.03 0.01 -0.00 2 6 0.32 0.06 0.00 -0.02 0.16 -0.00 -0.05 -0.23 0.00 3 6 0.05 -0.10 0.00 -0.07 0.02 -0.00 -0.18 0.16 -0.00 4 6 0.08 -0.01 0.00 0.06 -0.02 0.00 0.31 0.11 0.00 5 6 -0.07 0.06 -0.00 -0.01 -0.03 0.00 0.22 0.02 0.00 6 6 -0.05 -0.06 -0.00 0.01 -0.02 0.00 -0.19 0.06 -0.00 7 6 -0.00 -0.01 0.00 -0.01 -0.05 0.00 -0.02 -0.04 0.00 8 6 0.13 0.04 0.00 -0.05 0.02 -0.00 0.03 -0.00 0.00 9 1 0.03 -0.06 0.00 0.44 -0.46 0.00 0.16 -0.17 0.00 10 1 -0.43 -0.21 -0.00 -0.47 -0.21 -0.00 -0.46 -0.18 -0.00 11 1 -0.29 -0.01 -0.00 0.31 0.07 0.00 -0.20 -0.12 -0.00 12 1 -0.35 0.20 -0.00 -0.20 0.18 -0.00 -0.07 -0.07 0.00 13 1 0.03 0.20 -0.00 0.05 0.24 -0.00 -0.14 -0.54 0.00 14 1 -0.34 -0.04 0.00 0.15 -0.00 0.03 -0.08 0.00 -0.01 15 1 -0.34 -0.04 -0.00 0.15 -0.00 -0.03 -0.08 0.00 0.01 16 1 0.13 0.07 0.00 -0.06 -0.02 -0.00 0.04 0.01 0.00 28 29 30 A A A Frequencies -- 1439.8144 1468.2190 1491.8681 Red. masses -- 2.0688 1.4111 2.0983 Frc consts -- 2.5269 1.7922 2.7515 IR Inten -- 11.3854 56.9395 3.4133 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 -0.03 0.00 -0.01 -0.01 -0.00 -0.07 0.01 -0.00 2 6 0.05 0.20 -0.00 -0.05 0.02 -0.00 0.10 -0.08 0.00 3 6 -0.04 -0.08 0.00 0.04 -0.07 0.00 -0.01 0.10 -0.00 4 6 -0.02 -0.11 0.00 0.04 0.04 0.00 -0.02 0.01 -0.00 5 6 0.10 -0.01 0.00 0.04 0.03 0.00 -0.14 -0.11 -0.00 6 6 -0.10 0.06 -0.00 0.05 -0.09 0.00 -0.03 -0.03 -0.00 7 6 0.03 0.09 -0.00 -0.04 0.05 -0.00 0.09 0.14 -0.00 8 6 -0.02 0.01 -0.00 -0.05 -0.06 -0.00 -0.04 -0.05 -0.00 9 1 0.00 -0.13 0.00 -0.25 0.19 -0.00 0.35 -0.23 0.00 10 1 0.04 -0.09 0.00 -0.26 -0.06 -0.00 0.10 0.04 0.00 11 1 -0.41 -0.19 -0.00 -0.31 -0.09 -0.00 0.38 0.06 0.00 12 1 0.38 -0.41 0.00 -0.25 0.19 -0.00 0.12 -0.16 0.00 13 1 -0.12 -0.57 0.00 -0.07 -0.06 -0.00 -0.01 -0.33 0.00 14 1 0.08 -0.02 0.03 0.33 0.25 -0.17 0.26 0.17 -0.12 15 1 0.08 -0.02 -0.03 0.33 0.25 0.17 0.26 0.17 0.12 16 1 -0.02 0.02 -0.00 0.22 0.37 0.00 0.23 0.38 0.00 31 32 33 A A A Frequencies -- 1498.9378 1509.8436 1523.3945 Red. masses -- 2.2266 1.0496 1.0990 Frc consts -- 2.9475 1.4097 1.5028 IR Inten -- 8.6616 8.9481 3.5454 Atom AN X Y Z X Y Z X Y Z 1 8 0.05 0.01 0.00 0.00 0.00 -0.01 0.02 -0.02 0.00 2 6 -0.08 0.00 -0.00 -0.00 -0.00 0.00 -0.03 0.02 -0.00 3 6 0.03 0.00 0.00 -0.00 0.00 0.00 0.02 -0.01 0.00 4 6 0.01 0.06 -0.00 -0.00 0.00 0.00 0.02 -0.00 0.00 5 6 -0.04 -0.08 0.00 0.00 0.00 -0.00 -0.03 -0.01 -0.00 6 6 0.08 -0.17 0.00 0.00 -0.00 -0.00 -0.02 -0.00 -0.00 7 6 0.01 0.23 -0.00 -0.00 -0.00 -0.00 0.02 0.03 -0.00 8 6 0.04 0.05 0.00 0.00 -0.00 -0.06 0.04 -0.03 0.00 9 1 0.04 -0.01 0.00 -0.00 -0.00 -0.02 0.02 -0.01 0.00 10 1 -0.28 -0.04 -0.00 0.00 0.00 -0.00 -0.06 -0.03 -0.00 11 1 -0.08 -0.09 -0.00 -0.00 -0.00 -0.00 0.04 0.01 0.00 12 1 -0.23 0.11 -0.00 -0.00 0.00 -0.00 0.02 -0.04 0.00 13 1 -0.13 -0.40 0.00 -0.00 0.00 0.00 -0.00 -0.06 0.00 14 1 -0.27 -0.31 0.23 0.46 -0.11 0.07 -0.23 0.46 -0.34 15 1 -0.27 -0.31 -0.23 -0.46 0.11 0.07 -0.23 0.46 0.34 16 1 -0.16 -0.27 -0.00 -0.00 0.00 0.73 -0.23 -0.42 0.00 34 35 36 A A A Frequencies -- 1540.7053 3049.7847 3118.4791 Red. masses -- 3.7477 1.0318 1.1066 Frc consts -- 5.2415 5.6544 6.3403 IR Inten -- 50.9709 39.7424 21.8135 Atom AN X Y Z X Y Z X Y Z 1 8 -0.02 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 2 6 0.15 -0.04 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 3 6 -0.22 0.12 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 6 -0.22 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 5 6 0.23 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 6 6 0.19 -0.09 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 7 6 -0.11 0.02 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 8 6 0.02 -0.02 0.00 0.02 0.04 -0.00 0.00 -0.00 -0.09 9 1 0.28 -0.35 0.00 0.01 0.02 -0.00 -0.00 -0.00 -0.00 10 1 0.33 0.19 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 11 1 -0.30 -0.19 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 12 1 -0.20 0.28 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 13 1 -0.12 0.01 -0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 14 1 -0.09 0.19 -0.15 0.04 -0.37 -0.55 -0.05 0.41 0.57 15 1 -0.09 0.19 0.15 0.04 -0.37 0.55 0.05 -0.41 0.57 16 1 -0.05 -0.11 -0.00 -0.30 0.19 -0.00 0.00 -0.00 -0.02 37 38 39 A A A Frequencies -- 3175.2644 3185.4884 3216.4357 Red. masses -- 1.1030 1.0866 1.0838 Frc consts -- 6.5519 6.4962 6.6060 IR Inten -- 21.6631 27.0612 9.9535 Atom AN X Y Z X Y Z X Y Z 1 8 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 -0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.00 4 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.02 -0.00 5 6 -0.00 0.00 -0.00 0.01 -0.02 0.00 0.02 -0.06 0.00 6 6 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.03 -0.04 -0.00 7 6 -0.00 0.00 -0.00 -0.08 0.02 -0.00 0.00 0.00 0.00 8 6 -0.07 0.06 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 9 1 0.02 0.02 0.00 -0.02 -0.02 0.00 -0.16 -0.17 0.00 10 1 0.00 -0.00 0.00 -0.01 0.02 -0.00 0.08 -0.22 0.00 11 1 0.00 -0.01 0.00 -0.07 0.20 -0.00 -0.23 0.68 -0.00 12 1 0.00 0.00 0.00 -0.14 -0.14 -0.00 0.42 0.44 0.00 13 1 0.01 -0.00 0.00 0.93 -0.21 0.00 -0.03 0.00 -0.00 14 1 0.01 -0.12 -0.20 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 15 1 0.01 -0.12 0.20 -0.00 -0.00 0.00 0.00 -0.00 0.01 16 1 0.79 -0.50 0.00 -0.01 0.00 -0.00 0.01 -0.00 0.00 40 41 42 A A A Frequencies -- 3224.7716 3241.4445 3247.1811 Red. masses -- 1.0901 1.0908 1.0927 Frc consts -- 6.6794 6.7525 6.7883 IR Inten -- 29.5253 10.3898 1.4806 Atom AN X Y Z X Y Z X Y Z 1 8 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 0.02 -0.00 -0.02 -0.02 0.00 -0.05 -0.05 0.00 4 6 0.01 -0.03 0.00 0.03 -0.07 0.00 -0.01 0.03 -0.00 5 6 0.01 -0.05 0.00 0.00 -0.01 0.00 0.01 -0.03 0.00 6 6 0.04 0.04 0.00 -0.02 -0.02 -0.00 0.01 0.01 0.00 7 6 0.02 -0.01 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 8 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 9 1 -0.15 -0.17 0.00 0.27 0.29 -0.00 0.58 0.63 -0.00 10 1 -0.12 0.34 -0.00 -0.29 0.78 -0.00 0.12 -0.33 0.00 11 1 -0.18 0.54 -0.00 -0.03 0.08 -0.00 -0.10 0.30 -0.00 12 1 -0.44 -0.47 -0.00 0.25 0.27 0.00 -0.13 -0.13 -0.00 13 1 -0.26 0.06 -0.00 0.05 -0.01 0.00 -0.08 0.02 -0.00 14 1 0.00 -0.00 -0.01 -0.00 0.00 0.01 -0.00 0.01 0.02 15 1 0.00 -0.00 0.01 -0.00 0.00 -0.01 -0.00 0.01 -0.02 16 1 0.01 -0.01 0.00 -0.01 0.00 -0.00 -0.01 0.01 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 108.05751 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 374.011201163.635211526.11128 X 0.99978 0.02116 -0.00003 Y -0.02116 0.99978 0.00002 Z 0.00003 -0.00002 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.23158 0.07443 0.05675 Rotational constants (GHZ): 4.82537 1.55095 1.18258 Zero-point vibrational energy 333094.0 (Joules/Mol) 79.61138 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 49.36 165.16 249.54 296.85 371.04 (Kelvin) 539.11 557.45 627.00 742.91 756.46 765.00 783.61 870.23 934.27 1129.98 1201.89 1412.42 1434.92 1461.04 1509.60 1663.08 1671.90 1690.22 1720.01 1864.63 1907.23 2051.49 2071.57 2112.44 2146.47 2156.64 2172.33 2191.82 2216.73 4387.96 4486.80 4568.50 4583.21 4627.73 4639.73 4663.72 4671.97 Zero-point correction= 0.126869 (Hartree/Particle) Thermal correction to Energy= 0.135376 Thermal correction to Enthalpy= 0.136320 Thermal correction to Gibbs Free Energy= 0.093552 Sum of electronic and zero-point Energies= -346.459093 Sum of electronic and thermal Energies= -346.450586 Sum of electronic and thermal Enthalpies= -346.449642 Sum of electronic and thermal Free Energies= -346.492410 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 84.950 30.988 90.012 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.949 Rotational 0.889 2.981 27.987 Vibrational 83.172 25.026 22.076 Vibration 1 0.594 1.983 5.563 Vibration 2 0.608 1.937 3.186 Vibration 3 0.627 1.875 2.398 Vibration 4 0.641 1.831 2.076 Vibration 5 0.667 1.749 1.676 Vibration 6 0.746 1.524 1.060 Vibration 7 0.756 1.497 1.010 Vibration 8 0.796 1.392 0.840 Vibration 9 0.871 1.214 0.618 Vibration 10 0.881 1.193 0.597 Vibration 11 0.887 1.180 0.583 Vibration 12 0.900 1.151 0.555 Vibration 13 0.963 1.022 0.441 Q Log10(Q) Ln(Q) Total Bot 0.931041D-43 -43.031031 -99.082611 Total V=0 0.211117D+16 15.324522 35.286017 Vib (Bot) 0.722842D-56 -56.140957 -129.269330 Vib (Bot) 1 0.603296D+01 0.780530 1.797237 Vib (Bot) 2 0.178237D+01 0.250997 0.577942 Vib (Bot) 3 0.116064D+01 0.064698 0.148972 Vib (Bot) 4 0.964074D+00 -0.015889 -0.036587 Vib (Bot) 5 0.753960D+00 -0.122652 -0.282416 Vib (Bot) 6 0.484312D+00 -0.314874 -0.725025 Vib (Bot) 7 0.464215D+00 -0.333281 -0.767408 Vib (Bot) 8 0.398012D+00 -0.400103 -0.921272 Vib (Bot) 9 0.313653D+00 -0.503551 -1.159468 Vib (Bot) 10 0.305377D+00 -0.515163 -1.186207 Vib (Bot) 11 0.300307D+00 -0.522434 -1.202949 Vib (Bot) 12 0.289621D+00 -0.538169 -1.239181 Vib (Bot) 13 0.245645D+00 -0.609692 -1.403867 Vib (V=0) 0.163907D+03 2.214597 5.099297 Vib (V=0) 1 0.655364D+01 0.816483 1.880021 Vib (V=0) 2 0.235117D+01 0.371284 0.854913 Vib (V=0) 3 0.176376D+01 0.246439 0.567447 Vib (V=0) 4 0.158602D+01 0.200309 0.461228 Vib (V=0) 5 0.140469D+01 0.147579 0.339813 Vib (V=0) 6 0.119610D+01 0.077768 0.179068 Vib (V=0) 7 0.118227D+01 0.072717 0.167438 Vib (V=0) 8 0.113907D+01 0.056551 0.130215 Vib (V=0) 9 0.109024D+01 0.037520 0.086394 Vib (V=0) 10 0.108588D+01 0.035782 0.082391 Vib (V=0) 11 0.108325D+01 0.034730 0.079969 Vib (V=0) 12 0.107782D+01 0.032548 0.074944 Vib (V=0) 13 0.105708D+01 0.024109 0.055513 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.441506D+08 7.644936 17.603116 Rotational 0.291736D+06 5.464989 12.583603 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000125117 -0.000117786 0.000000099 2 6 -0.000077864 0.000089282 -0.000000038 3 6 -0.000101169 0.000025163 0.000000019 4 6 -0.000073032 0.000001439 -0.000000044 5 6 0.000113326 0.000023948 -0.000000004 6 6 0.000102961 -0.000047390 -0.000000016 7 6 -0.000122082 0.000028336 0.000000036 8 6 -0.000009932 0.000024200 -0.000000066 9 1 -0.000022545 -0.000011775 -0.000000022 10 1 0.000007537 0.000000959 0.000000025 11 1 -0.000005689 -0.000005474 0.000000003 12 1 0.000007251 -0.000000992 -0.000000010 13 1 0.000019718 -0.000001744 -0.000000002 14 1 0.000017153 -0.000003226 -0.000002259 15 1 0.000017136 -0.000003212 0.000002288 16 1 0.000002114 -0.000001728 -0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125117 RMS 0.000046605 ------------------------------------------------------------------- Center Atomic Nonadiabatic Coup. (Bohr^-1) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.016671938 0.076690925 -0.000001719 2 6 -0.119175818 -0.523899872 0.000007213 3 6 -0.335471426 0.275400950 -0.000013482 4 6 0.392341591 0.125261739 0.000007168 5 6 0.407158139 0.127343177 0.000007481 6 6 -0.303223289 0.286176211 -0.000012487 7 6 -0.111839753 -0.505601778 0.000006896 8 6 0.004725595 0.015583635 0.000000345 9 1 -0.005785590 0.007795002 -0.000000167 10 1 0.005845271 0.005110941 0.000000125 11 1 0.009871854 0.003980435 -0.000000220 12 1 -0.008514694 0.007180303 -0.000000721 13 1 0.000390158 0.002349116 -0.000000017 14 1 0.013105525 -0.003450757 -0.001937427 15 1 0.013104909 -0.003450825 0.001938129 16 1 0.000420708 0.003431721 0.000000115 ------------------------------------------------------------------- Cartesian Nonad. Coup.: Max 0.523899872 RMS 0.163163300 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000173258 RMS 0.000032801 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 --- 0.00010 0.00350 0.00656 0.00753 0.00968 Eigenvalues --- 0.01003 0.01148 0.01262 0.01348 0.02025 Eigenvalues --- 0.02604 0.08798 0.08909 0.10333 0.10522 Eigenvalues --- 0.10951 0.12209 0.12328 0.13122 0.14282 Eigenvalues --- 0.17398 0.17982 0.18814 0.19305 0.21456 Eigenvalues --- 0.29281 0.31890 0.32422 0.33668 0.33808 Eigenvalues --- 0.34556 0.35123 0.36072 0.36761 0.36872 Eigenvalues --- 0.37179 0.37276 0.37571 0.40177 0.41389 Eigenvalues --- 0.45472 0.52774 Angle between quadratic step and forces= 27.12 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00030642 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56298 0.00017 0.00000 0.00038 0.00038 2.56335 R2 2.69248 0.00003 0.00000 0.00006 0.00006 2.69254 R3 2.68910 0.00004 0.00000 0.00001 0.00001 2.68911 R4 2.69033 0.00001 0.00000 0.00002 0.00002 2.69035 R5 2.70353 -0.00005 0.00000 -0.00014 -0.00014 2.70338 R6 2.04440 -0.00002 0.00000 -0.00004 -0.00004 2.04436 R7 2.70168 -0.00006 0.00000 -0.00018 -0.00018 2.70150 R8 2.04622 0.00000 0.00000 0.00001 0.00001 2.04623 R9 2.68081 0.00005 0.00000 0.00016 0.00016 2.68096 R10 2.04821 -0.00000 0.00000 -0.00001 -0.00001 2.04821 R11 2.67466 0.00005 0.00000 0.00015 0.00015 2.67481 R12 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R13 2.05486 -0.00002 0.00000 -0.00007 -0.00007 2.05478 R14 2.07014 -0.00000 0.00000 -0.00001 -0.00001 2.07013 R15 2.07014 -0.00000 0.00000 -0.00001 -0.00001 2.07013 R16 2.06065 0.00000 0.00000 0.00002 0.00002 2.06066 A1 2.09899 0.00005 0.00000 -0.00007 -0.00007 2.09892 A2 2.14471 0.00011 0.00000 0.00038 0.00038 2.14509 A3 1.98498 -0.00008 0.00000 -0.00026 -0.00026 1.98473 A4 2.15349 -0.00003 0.00000 -0.00013 -0.00013 2.15336 A5 2.05175 0.00002 0.00000 0.00008 0.00008 2.05183 A6 2.12296 -0.00000 0.00000 0.00000 0.00000 2.12296 A7 2.10848 -0.00002 0.00000 -0.00008 -0.00008 2.10840 A8 2.06226 0.00002 0.00000 0.00009 0.00009 2.06235 A9 2.07622 -0.00002 0.00000 -0.00011 -0.00011 2.07612 A10 2.14470 -0.00000 0.00000 0.00002 0.00002 2.14472 A11 2.08541 0.00001 0.00000 0.00010 0.00010 2.08551 A12 2.09731 0.00000 0.00000 0.00001 0.00001 2.09732 A13 2.10047 -0.00001 0.00000 -0.00011 -0.00011 2.10036 A14 2.07660 0.00002 0.00000 0.00010 0.00010 2.07670 A15 2.10390 -0.00002 0.00000 -0.00009 -0.00009 2.10381 A16 2.10269 -0.00000 0.00000 -0.00002 -0.00002 2.10267 A17 2.13685 -0.00004 0.00000 -0.00024 -0.00024 2.13661 A18 2.07060 0.00002 0.00000 0.00010 0.00010 2.07070 A19 2.07573 0.00002 0.00000 0.00014 0.00014 2.07587 A20 1.93200 0.00002 0.00000 0.00011 0.00011 1.93211 A21 1.93200 0.00002 0.00000 0.00011 0.00011 1.93211 A22 1.84613 -0.00001 0.00000 -0.00006 -0.00006 1.84607 A23 1.91281 -0.00000 0.00000 0.00004 0.00004 1.91286 A24 1.92005 -0.00001 0.00000 -0.00011 -0.00011 1.91994 A25 1.92005 -0.00001 0.00000 -0.00011 -0.00011 1.91994 D1 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D2 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D3 1.06231 0.00001 0.00000 0.00011 0.00011 1.06242 D4 -1.06234 -0.00001 0.00000 -0.00010 -0.00010 -1.06244 D5 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D6 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D10 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D11 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D12 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D13 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 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 3.14159 -0.00000 0.00000 -0.00001 -0.00001 3.14158 D17 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 D18 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D19 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D20 3.14159 -0.00000 0.00000 -0.00001 -0.00001 3.14158 D21 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 D22 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D23 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D24 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D25 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D29 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000173 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.000932 0.001800 YES RMS Displacement 0.000306 0.001200 YES Predicted change in Energy=-1.038317D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3563 -DE/DX = 0.0002 ! ! R2 R(1,8) 1.4248 -DE/DX = 0.0 ! ! R3 R(2,3) 1.423 -DE/DX = 0.0 ! ! R4 R(2,4) 1.4237 -DE/DX = 0.0 ! ! R5 R(3,5) 1.4306 -DE/DX = -0.0001 ! ! R6 R(3,9) 1.0819 -DE/DX = 0.0 ! ! R7 R(4,6) 1.4297 -DE/DX = -0.0001 ! ! R8 R(4,10) 1.0828 -DE/DX = 0.0 ! ! R9 R(5,7) 1.4186 -DE/DX = 0.0 ! ! R10 R(5,11) 1.0839 -DE/DX = 0.0 ! ! R11 R(6,7) 1.4154 -DE/DX = 0.0001 ! ! R12 R(6,12) 1.0837 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0874 -DE/DX = 0.0 ! ! R14 R(8,14) 1.0955 -DE/DX = 0.0 ! ! R15 R(8,15) 1.0955 -DE/DX = 0.0 ! ! R16 R(8,16) 1.0904 -DE/DX = 0.0 ! ! A1 A(2,1,8) 120.2635 -DE/DX = 0.0001 ! ! A2 A(1,2,3) 122.8828 -DE/DX = 0.0001 ! ! A3 A(1,2,4) 113.7312 -DE/DX = -0.0001 ! ! A4 A(3,2,4) 123.3861 -DE/DX = 0.0 ! ! A5 A(2,3,5) 117.5566 -DE/DX = 0.0 ! ! A6 A(2,3,9) 121.6365 -DE/DX = 0.0 ! ! A7 A(5,3,9) 120.8069 -DE/DX = 0.0 ! ! A8 A(2,4,6) 118.159 -DE/DX = 0.0 ! ! A9 A(2,4,10) 118.9589 -DE/DX = 0.0 ! ! A10 A(6,4,10) 122.8821 -DE/DX = 0.0 ! ! A11 A(3,5,7) 119.4852 -DE/DX = 0.0 ! ! A12 A(3,5,11) 120.167 -DE/DX = 0.0 ! ! A13 A(7,5,11) 120.3478 -DE/DX = 0.0 ! ! A14 A(4,6,7) 118.9805 -DE/DX = 0.0 ! ! A15 A(4,6,12) 120.5444 -DE/DX = 0.0 ! ! A16 A(7,6,12) 120.475 -DE/DX = 0.0 ! ! A17 A(5,7,6) 122.4326 -DE/DX = 0.0 ! ! A18 A(5,7,13) 118.6367 -DE/DX = 0.0 ! ! A19 A(6,7,13) 118.9307 -DE/DX = 0.0 ! ! A20 A(1,8,14) 110.6954 -DE/DX = 0.0 ! ! A21 A(1,8,15) 110.6953 -DE/DX = 0.0 ! ! A22 A(1,8,16) 105.7753 -DE/DX = 0.0 ! ! A23 A(14,8,15) 109.5962 -DE/DX = 0.0 ! ! A24 A(14,8,16) 110.0108 -DE/DX = 0.0 ! ! A25 A(15,8,16) 110.0108 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 0.0006 -DE/DX = 0.0 ! ! D2 D(8,1,2,4) -179.9995 -DE/DX = 0.0 ! ! D3 D(2,1,8,14) 60.866 -DE/DX = 0.0 ! ! D4 D(2,1,8,15) -60.8675 -DE/DX = 0.0 ! ! D5 D(2,1,8,16) 179.9993 -DE/DX = 0.0 ! ! D6 D(1,2,3,5) -180.0 -DE/DX = 0.0 ! ! D7 D(1,2,3,9) 0.0003 -DE/DX = 0.0 ! ! D8 D(4,2,3,5) 0.0 -DE/DX = 0.0 ! ! D9 D(4,2,3,9) -179.9996 -DE/DX = 0.0 ! ! D10 D(1,2,4,6) -180.0 -DE/DX = 0.0 ! ! D11 D(1,2,4,10) 0.0002 -DE/DX = 0.0 ! ! D12 D(3,2,4,6) 0.0 -DE/DX = 0.0 ! ! D13 D(3,2,4,10) -179.9998 -DE/DX = 0.0 ! ! D14 D(2,3,5,7) 0.0 -DE/DX = 0.0 ! ! D15 D(2,3,5,11) 180.0001 -DE/DX = 0.0 ! ! D16 D(9,3,5,7) 179.9996 -DE/DX = 0.0 ! ! D17 D(9,3,5,11) -0.0003 -DE/DX = 0.0 ! ! D18 D(2,4,6,7) 0.0 -DE/DX = 0.0 ! ! D19 D(2,4,6,12) 180.0 -DE/DX = 0.0 ! ! D20 D(10,4,6,7) 179.9998 -DE/DX = 0.0 ! ! D21 D(10,4,6,12) -0.0002 -DE/DX = 0.0 ! ! D22 D(3,5,7,6) 0.0 -DE/DX = 0.0 ! ! D23 D(3,5,7,13) -180.0 -DE/DX = 0.0 ! ! D24 D(11,5,7,6) 180.0 -DE/DX = 0.0 ! ! D25 D(11,5,7,13) 0.0 -DE/DX = 0.0 ! ! D26 D(4,6,7,5) 0.0 -DE/DX = 0.0 ! ! D27 D(4,6,7,13) -180.0 -DE/DX = 0.0 ! ! D28 D(12,6,7,5) -180.0001 -DE/DX = 0.0 ! ! D29 D(12,6,7,13) -0.0001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------- Center Atomic Nonadiabatic Coup. (Bohr^-1) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.016671938 0.076690925 -0.000001719 2 6 -0.119175818 -0.523899872 0.000007213 3 6 -0.335471426 0.275400950 -0.000013482 4 6 0.392341591 0.125261739 0.000007168 5 6 0.407158139 0.127343177 0.000007481 6 6 -0.303223289 0.286176211 -0.000012487 7 6 -0.111839753 -0.505601778 0.000006896 8 6 0.004725595 0.015583635 0.000000345 9 1 -0.005785590 0.007795002 -0.000000167 10 1 0.005845271 0.005110941 0.000000125 11 1 0.009871854 0.003980435 -0.000000220 12 1 -0.008514694 0.007180303 -0.000000721 13 1 0.000390158 0.002349116 -0.000000017 14 1 0.013105525 -0.003450757 -0.001937427 15 1 0.013104909 -0.003450825 0.001938129 16 1 0.000420708 0.003431721 0.000000115 ------------------------------------------------------------------- Cartesian Nonad. Coup.: Max 0.523899872 RMS 0.163163300 ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.985440D+00 0.250474D+01 0.835490D+01 x 0.884378D+00 0.224786D+01 0.749807D+01 y 0.434704D+00 0.110491D+01 0.368557D+01 z 0.187226D-04 0.475882D-04 0.158737D-03 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 0.793136D+02 0.117531D+02 0.130771D+02 aniso 0.785636D+02 0.116419D+02 0.129534D+02 xx 0.124124D+03 0.183932D+02 0.204652D+02 yx 0.157031D+01 0.232696D+00 0.258909D+00 yy 0.803395D+02 0.119051D+02 0.132462D+02 zx 0.224189D-02 0.332213D-03 0.369637D-03 zy -0.783302D-03 -0.116073D-03 -0.129149D-03 zz 0.334778D+02 0.496090D+01 0.551975D+01 ---------------------------------------------------------------------- Dipole orientation: 8 1.12083102 -2.28076234 2.66100867 6 0.36054355 -0.73392652 0.76413619 6 -0.80977380 1.64717255 1.20226674 6 0.84338532 -1.71632958 -1.69342310 6 -1.52636461 3.10510245 -0.95875317 6 0.11243817 -0.22919024 -3.82724729 6 -1.05331145 2.14261640 -3.41569404 6 0.76414452 -1.55507815 5.22919706 1 -1.15135703 2.34219430 3.09431580 1 1.74260809 -3.54587890 -1.86997487 1 -2.42354253 4.93048125 -0.71742300 1 0.44532780 -0.90650153 -5.73109295 1 -1.60863538 3.27244657 -5.03974534 1 -1.24755140 -1.29697915 5.64386076 1 1.78866754 0.19531488 5.64387732 1 1.52426200 -3.10162222 6.35910030 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.985440D+00 0.250474D+01 0.835490D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.985440D+00 0.250474D+01 0.835490D+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 0.793136D+02 0.117531D+02 0.130771D+02 aniso 0.785636D+02 0.116419D+02 0.129534D+02 xx 0.440117D+02 0.652186D+01 0.725655D+01 yx -0.214318D+02 -0.317587D+01 -0.353363D+01 yy 0.770824D+02 0.114224D+02 0.127092D+02 zx 0.722309D+01 0.107035D+01 0.119093D+01 zy -0.146951D+02 -0.217759D+01 -0.242290D+01 zz 0.116847D+03 0.173149D+02 0.192654D+02 ---------------------------------------------------------------------- 1\1\GINC-COMPUTE-0-29\Freq\RB3LYP TD-FC\6-31G(d)\C7H8O1\DSMALL\10-May- 2021\0\\# Freq=noraman B3LYP/6-31G(d) TD=(Read,NStates=6,Root=1) Geom= Check Guess=Read\\Anisole excited state freq\\0,1\O,1.856955842,-0.585 7054422,0.0001437596\C,0.5537739554,-0.2099581128,0.0001064377\C,0.142 5063576,1.1523233141,0.0000732381\C,-0.3578110145,-1.3034923678,0.0001 030849\C,-1.2629961773,1.4193634098,0.0000350778\C,-1.7579956393,-1.01 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