Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/67880/Gau-11783.inp -scrdir=/home/scan-user-1/run/67880/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 11784. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, 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, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 6-Dec-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3079673.cx1b/rwf ---------------------------------------------------------------------- # CAM-b3lyp/6-311G(d,p) td(NStates=20) scrf(IEFPCM,solvent=chloroform) ---------------------------------------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,70=2201,72=7,74=-40/1,2,8,3; 4//1; 5/5=2,38=5,53=7/2; 8/6=1,10=2,108=20/1; 9/41=20,42=1/14; 6/7=2,8=2,9=2,10=2/1; 99/5=1,9=1/99; ------------------------------------------ Circular dichroism for literature compound ------------------------------------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.86727 0.2465 -1.01914 C 1.29038 1.08634 0.13621 C -0.22633 1.23644 -0.08374 C -0.73017 -0.17709 0.17782 C 1.33625 -1.18362 -0.7189 C 0.49186 -0.98132 0.56031 C 1.3281 0.08055 1.29818 H 2.96063 0.27209 -1.00903 H 1.54448 0.61992 -1.99504 H 1.80874 2.0333 0.29957 H -0.47159 1.60294 -1.08612 H -0.65571 1.94518 0.63466 C -1.98365 -0.62586 0.10898 H -2.16771 -1.67185 0.35053 H 0.74278 -1.5993 -1.53607 H 2.16006 -1.8769 -0.52237 H 0.27215 -1.90396 1.10026 H 2.33889 -0.26158 1.54086 H 0.8467 0.45167 2.20753 C -3.18215 0.18537 -0.27108 H -2.9241 1.22749 -0.47053 H -3.66679 -0.21592 -1.16851 H -3.9378 0.17298 0.52244 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.867269 0.246505 -1.019142 2 6 0 1.290377 1.086343 0.136207 3 6 0 -0.226333 1.236438 -0.083744 4 6 0 -0.730173 -0.177088 0.177824 5 6 0 1.336252 -1.183625 -0.718901 6 6 0 0.491862 -0.981315 0.560314 7 6 0 1.328096 0.080554 1.298175 8 1 0 2.960633 0.272091 -1.009026 9 1 0 1.544479 0.619917 -1.995037 10 1 0 1.808735 2.033295 0.299568 11 1 0 -0.471586 1.602940 -1.086120 12 1 0 -0.655707 1.945176 0.634665 13 6 0 -1.983654 -0.625859 0.108984 14 1 0 -2.167709 -1.671851 0.350535 15 1 0 0.742776 -1.599303 -1.536067 16 1 0 2.160057 -1.876901 -0.522374 17 1 0 0.272151 -1.903957 1.100263 18 1 0 2.338892 -0.261580 1.540855 19 1 0 0.846702 0.451672 2.207531 20 6 0 -3.182151 0.185372 -0.271083 21 1 0 -2.924103 1.227487 -0.470525 22 1 0 -3.666789 -0.215918 -1.168514 23 1 0 -3.937804 0.172982 0.522439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540443 0.000000 3 C 2.497620 1.539908 0.000000 4 C 2.891170 2.383403 1.523262 0.000000 5 C 1.554797 2.426122 2.949882 2.467254 0.000000 6 C 2.427749 2.256702 2.418480 1.512101 1.546064 7 C 2.384997 1.537272 2.379500 2.357549 2.380506 8 H 1.093710 2.182733 3.455846 3.902874 2.200431 9 H 1.093618 2.196434 2.677483 3.245086 2.219154 10 H 2.221496 1.091833 2.218877 3.368482 3.407212 11 H 2.704560 2.205781 1.095093 2.198391 3.341867 12 H 3.462076 2.184787 1.096714 2.172154 3.948346 13 C 4.106494 3.694815 2.567775 1.333173 3.466738 14 H 4.673024 4.428537 3.523590 2.081023 3.695917 15 H 2.222319 3.210773 3.330141 2.670149 1.092137 16 H 2.200308 3.157672 3.947168 3.425357 1.094490 17 H 3.414786 3.302738 3.392998 2.199459 2.227228 18 H 2.652201 2.211180 3.385818 3.359189 2.638551 19 H 3.390439 2.211343 2.649001 2.646051 3.387899 20 C 5.104896 4.580517 3.142720 2.518946 4.742431 21 H 4.921438 4.260269 2.725370 2.684496 4.901610 22 H 5.555352 5.288826 3.888804 3.230766 5.115567 23 H 6.006725 5.321398 3.908121 3.245028 5.585425 6 7 8 9 10 6 C 0.000000 7 C 1.539900 0.000000 8 H 3.182560 2.832851 0.000000 9 H 3.194020 3.344096 1.760310 0.000000 10 H 3.300003 2.245313 2.478130 2.707892 0.000000 11 H 3.212064 3.352816 3.682014 2.420121 2.702813 12 H 3.144327 2.802238 4.310319 3.675930 2.488680 13 C 2.541305 3.588995 5.148032 4.292620 4.635692 14 H 2.755752 4.023630 5.650417 4.953206 5.435331 15 H 2.199927 3.346259 2.949369 2.403814 4.207326 16 H 2.181092 2.799677 2.344338 2.963406 4.011066 17 H 1.091369 2.256651 4.051200 4.191615 4.301646 18 H 2.211560 1.094376 2.678295 3.729700 2.662389 19 H 2.211942 1.093800 3.853206 4.263423 2.658452 20 C 3.943444 4.776597 6.187558 5.049938 5.352514 21 H 4.196458 4.746047 5.986058 4.760411 4.862318 22 H 4.568266 5.578649 6.647278 5.342197 6.098819 23 H 4.577748 5.323534 7.067082 6.049204 6.044265 11 12 13 14 15 11 H 0.000000 12 H 1.764122 0.000000 13 C 2.946552 2.941089 0.000000 14 H 3.957912 3.930619 1.089185 0.000000 15 H 3.454199 4.385335 3.329746 3.469215 0.000000 16 H 4.399165 4.886260 4.374250 4.419680 1.764460 17 H 4.199016 3.986668 2.775757 2.562983 2.695280 18 H 4.275070 3.828652 4.568081 4.869824 3.715446 19 H 3.729804 2.638502 3.684547 4.128494 4.269874 20 C 3.165588 3.209393 1.496309 2.205624 4.493361 21 H 2.556318 2.623384 2.157584 3.106837 4.751013 22 H 3.677548 4.121698 2.152439 2.583503 4.636066 23 H 4.080062 3.731678 2.151231 2.562459 5.411679 16 17 18 19 20 16 H 0.000000 17 H 2.489552 0.000000 18 H 2.626435 2.676367 0.000000 19 H 3.820934 2.665546 1.783204 0.000000 20 C 5.731954 4.263576 5.827933 4.737731 0.000000 21 H 5.957231 4.742295 5.827701 4.689653 1.091957 22 H 6.093315 4.848924 6.588700 5.675822 1.096035 23 H 6.517481 4.729828 6.373612 5.080226 1.095830 21 22 23 21 H 0.000000 22 H 1.766972 0.000000 23 H 1.767922 1.756137 0.000000 Stoichiometry C9H14 Framework group C1[X(C9H14)] Deg. of freedom 63 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 6 0 1.867269 0.246505 -1.019142 2 6 0 1.290377 1.086343 0.136207 3 6 0 -0.226333 1.236438 -0.083744 4 6 0 -0.730173 -0.177088 0.177824 5 6 0 1.336252 -1.183625 -0.718901 6 6 0 0.491862 -0.981315 0.560314 7 6 0 1.328096 0.080554 1.298175 8 1 0 2.960633 0.272091 -1.009026 9 1 0 1.544479 0.619917 -1.995037 10 1 0 1.808735 2.033295 0.299568 11 1 0 -0.471586 1.602940 -1.086120 12 1 0 -0.655707 1.945176 0.634665 13 6 0 -1.983654 -0.625859 0.108984 14 1 0 -2.167709 -1.671851 0.350535 15 1 0 0.742776 -1.599303 -1.536067 16 1 0 2.160057 -1.876901 -0.522374 17 1 0 0.272151 -1.903957 1.100263 18 1 0 2.338892 -0.261580 1.540855 19 1 0 0.846702 0.451672 2.207531 20 6 0 -3.182151 0.185372 -0.271083 21 1 0 -2.924103 1.227487 -0.470525 22 1 0 -3.666789 -0.215918 -1.168514 23 1 0 -3.937804 0.172982 0.522439 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2211402 1.2130541 1.1356448 Standard basis: 6-311G(d,p) (5D, 7F) There are 246 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 246 basis functions, 400 primitive gaussians, 255 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 464.2182454016 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 246 RedAO= T NBF= 246 NBsUse= 246 1.00D-06 NBFU= 246 Harris functional with IExCor=20419 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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) 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) 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.01050 SCF Done: E(RCAM-B3LYP) = -351.245277582 A.U. after 11 cycles Convg = 0.8197D-08 -V/T = 2.0042 ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 10 246 NBasis= 246 NAE= 34 NBE= 34 NFC= 9 NFV= 0 NROrb= 237 NOA= 25 NOB= 25 NVA= 212 NVB= 212 **** Warning!!: The largest alpha MO coefficient is 0.10754590D+02 Would need an additional 280900000 words for in-memory AO integral storage. NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 4.7113, EpsInf= 2.0906) 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) 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) 80 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Iteration 1 Dimension 80 NMult 80 CISAX will form 80 AO SS matrices at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F New state 1 was old state 2 New state 2 was old state 1 New state 5 was old state 8 New state 6 was old state 5 New state 7 was old state 6 New state 8 was old state 12 New state 9 was old state 7 New state 11 was old state 9 New state 12 was old state 14 New state 13 was old state 11 New state 14 was old state 15 New state 15 was old state 18 New state 16 was old state 13 New state 17 was old state 20 New state 18 was old state 17 New state 19 was old state 16 No map to state 20 Iteration 2 Dimension 120 NMult 120 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F New state 1 was old state 2 New state 2 was old state 1 New state 16 was old state 17 New state 17 was old state 16 Iteration 3 Dimension 160 NMult 160 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Iteration 4 Dimension 200 NMult 200 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Iteration 5 Dimension 226 NMult 226 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Iteration 6 Dimension 230 NMult 230 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Iteration 7 Dimension 232 NMult 232 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F *********************************************************************** 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 1.7494 0.4129 0.0731 3.2363 0.5397 2 0.4743 0.1821 -0.0127 0.2583 0.0449 3 0.0693 0.0041 -0.0446 0.0068 0.0013 4 -0.0261 -0.1969 -0.2114 0.0842 0.0161 5 -0.1564 -0.1409 -0.1394 0.0637 0.0123 6 0.7458 -0.0821 -0.0620 0.5669 0.1167 7 0.0045 0.2257 -0.1084 0.0627 0.0131 8 -0.1910 0.1404 -0.0400 0.0578 0.0122 9 0.1833 -0.1676 0.0166 0.0620 0.0135 10 -0.0550 -0.0282 0.0358 0.0051 0.0011 11 0.0323 0.0313 0.1724 0.0318 0.0070 12 -0.1902 0.1703 0.0298 0.0661 0.0148 13 0.0375 -0.0748 -0.0270 0.0077 0.0018 14 -0.2993 0.0939 -0.0118 0.0986 0.0225 15 -0.0666 0.0218 -0.1665 0.0326 0.0075 16 -0.1378 -0.1153 -0.1432 0.0528 0.0122 17 0.2735 -0.0621 0.1411 0.0986 0.0229 18 0.2887 0.0633 -0.0673 0.0919 0.0215 19 -0.0202 -0.1822 -0.3684 0.1693 0.0404 20 -0.0968 -0.0251 -0.0836 0.0170 0.0040 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 -0.4336 -0.1055 -0.0182 0.1995 0.5317 2 -0.1229 -0.0488 0.0104 0.0176 0.0450 3 -0.0218 0.0022 0.0286 0.0013 0.0031 4 0.0055 0.0604 0.0678 0.0083 0.0192 5 0.0440 0.0423 0.0390 0.0052 0.0121 6 -0.2241 0.0244 0.0140 0.0510 0.1101 7 -0.0013 -0.0748 0.0328 0.0067 0.0142 8 0.0587 -0.0486 0.0114 0.0059 0.0125 9 -0.0613 0.0575 -0.0086 0.0071 0.0145 10 0.0192 0.0061 -0.0140 0.0006 0.0012 11 -0.0117 -0.0015 -0.0427 0.0020 0.0040 12 0.0640 -0.0575 -0.0083 0.0075 0.0148 13 -0.0183 0.0200 0.0158 0.0010 0.0019 14 0.1032 -0.0331 0.0028 0.0117 0.0229 15 0.0192 -0.0112 0.0622 0.0044 0.0085 16 0.0484 0.0353 0.0517 0.0063 0.0120 17 -0.1030 0.0248 -0.0522 0.0140 0.0268 18 -0.1052 -0.0228 0.0228 0.0121 0.0230 19 0.0086 0.0662 0.1312 0.0217 0.0404 20 0.0368 0.0040 0.0263 0.0021 0.0038 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 -0.0920 -0.3404 -0.2499 2 0.5418 0.0199 -0.0099 3 -0.0462 -0.2857 -0.0544 4 0.6597 0.7944 0.0046 5 -0.8615 -0.0812 -0.0138 6 -0.2341 0.0470 -0.3575 7 -0.6466 0.6910 -0.0071 8 -0.1065 -0.1410 0.2170 9 -0.2342 0.4143 0.0959 10 -0.4220 -0.4733 0.2131 11 -0.0286 -0.0376 0.0281 12 0.0413 -0.0943 0.1663 13 -0.1198 0.6797 -0.3103 14 0.0935 0.0053 -0.6807 15 0.1078 -0.4227 -0.0423 16 -0.5211 -0.0085 -0.5775 17 0.0409 -0.4763 0.4475 18 -0.0216 -0.1933 0.3283 19 -0.0385 -0.0386 -0.3426 20 0.3792 -0.4966 0.0655 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 1.8676 -0.5209 -0.1251 0.6290 0.0992 -0.0911 2 0.4830 0.1461 -0.2291 -0.0167 -0.1822 0.2707 3 -0.1903 0.1025 0.0260 -0.0679 0.1026 0.0618 4 0.0625 -0.0010 -0.1167 -0.1599 -0.5172 0.1567 5 -0.1414 -0.2201 0.1496 0.2255 -0.0099 -0.2617 6 0.8997 0.1951 -0.1378 -0.0388 -0.0340 -0.1850 7 -0.1726 0.1851 -0.0739 -0.3201 -0.2428 -0.0159 8 -0.2988 -0.1563 0.1050 -0.1616 -0.1078 -0.1587 9 -0.4882 0.1557 0.0738 -0.4576 -0.0174 -0.0907 10 0.1313 0.0396 0.1360 -0.2845 0.3845 -0.1055 11 0.1767 0.1663 -0.0257 -0.2353 -0.3712 -0.1691 12 -0.4409 0.1253 -0.0933 0.2776 0.0058 -0.1356 13 0.8076 -0.3278 0.0807 -0.0012 -0.2908 -0.2774 14 0.3016 -0.3835 -0.1340 -0.3416 -0.1750 0.1114 15 0.8150 -0.2581 -0.1182 -0.2567 0.2087 0.3647 16 -0.7440 -0.0641 -0.0972 -0.0904 -0.2552 -0.2667 17 1.1261 0.0692 0.1244 -0.1995 0.5089 0.1406 18 -0.5347 0.2279 0.3452 0.0803 -0.0626 0.1709 19 -0.0376 0.2234 -0.0761 0.0039 0.3733 -0.0725 20 -0.8339 0.1123 -0.1266 0.0351 0.6957 -0.0624 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) 1 55.8337 134.7907 36.5239 75.7161 2 -13.7548 -135.3267 -34.4306 -61.1707 3 -5.4408 0.0573 2.4430 -0.9802 4 84.4721 19.2598 24.0116 42.5812 5 6.4105 -71.7539 -36.9324 -34.0919 6 -4.0902 102.3932 12.9597 37.0876 7 -90.6613 12.5053 -36.8160 -38.3240 8 2.5003 -12.5412 16.8824 2.2805 9 30.1846 16.3726 34.1649 26.9074 10 -4.4998 -18.3723 -7.1069 -9.9930 11 8.9188 -9.5538 -1.0967 -0.5772 12 2.1897 -5.3650 17.2118 4.6788 13 14.9860 2.4569 5.0673 7.5034 14 -9.1441 20.8622 3.8920 5.2034 15 -11.8799 23.1033 -2.6086 2.8716 16 -26.3001 -64.4685 -22.0098 -37.5928 17 -38.0311 -53.3847 11.2675 -26.7161 18 12.3802 -10.0960 26.2336 9.5060 19 -70.9000 -45.8847 22.1990 -31.5286 20 -2.0694 12.3101 16.8382 9.0263 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) 1 113.7762 99.3748 12.9263 75.3591 2 -181.7321 -2.5582 -0.0891 -61.4598 3 2.2658 0.8245 -1.7153 0.4584 4 12.1859 110.6403 0.6847 41.1703 5 -95.2535 -8.0964 -1.3608 -34.9036 6 123.4723 2.7328 -15.6826 36.8408 7 2.0712 -110.2844 -0.5469 -36.2534 8 -14.3929 13.9962 6.1428 1.9154 9 30.3696 49.1152 -1.1262 26.1195 10 -16.4139 -9.4244 -5.4006 -10.4130 11 0.6517 0.8317 -3.4265 -0.6477 12 5.5521 11.3566 -3.5055 4.4677 13 3.1787 35.9722 -5.9143 11.0789 14 19.7968 -0.3531 -5.6584 4.5951 15 5.0803 6.5056 -4.9813 2.2015 16 -50.7854 -0.6958 -58.4656 -36.6489 17 -7.9054 -20.9199 -44.6585 -24.4946 18 4.4123 8.6507 15.6192 9.5607 19 -0.5489 -4.9679 -89.2639 -31.5935 20 25.9454 -8.8104 3.8699 7.0016 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.7586 -0.0436 -0.0013 0.8035 0.5356 2 -0.0583 -0.0089 -0.0001 0.0673 0.0449 3 -0.0015 0.0000 -0.0013 0.0028 0.0019 4 -0.0001 -0.0119 -0.0143 0.0264 0.0176 5 -0.0069 -0.0060 -0.0054 0.0183 0.0122 6 -0.1671 -0.0020 -0.0009 0.1700 0.1133 7 0.0000 -0.0169 -0.0036 0.0204 0.0136 8 -0.0112 -0.0068 -0.0005 0.0185 0.0123 9 -0.0112 -0.0096 -0.0001 0.0210 0.0140 10 -0.0011 -0.0002 -0.0005 0.0017 0.0012 11 -0.0004 0.0000 -0.0074 0.0078 0.0052 12 -0.0122 -0.0098 -0.0002 0.0222 0.0148 13 -0.0007 -0.0015 -0.0004 0.0026 0.0017 14 -0.0309 -0.0031 0.0000 0.0340 0.0227 15 -0.0013 -0.0002 -0.0104 0.0119 0.0079 16 -0.0067 -0.0041 -0.0074 0.0181 0.0121 17 -0.0282 -0.0015 -0.0074 0.0371 0.0247 18 -0.0304 -0.0014 -0.0015 0.0334 0.0222 19 -0.0002 -0.0121 -0.0483 0.0606 0.0404 20 -0.0036 -0.0001 -0.0022 0.0059 0.0039 Excitation energies and oscillator strengths: Excited State 1: Singlet-A 6.8062 eV 182.16 nm f=0.5397 =0.000 34 -> 35 0.69306 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -350.995152520 Copying the excited state density for this state as the 1-particle RhoCI density. Excited State 2: Singlet-A 7.0968 eV 174.71 nm f=0.0449 =0.000 34 -> 36 0.62164 34 -> 37 0.29398 34 -> 38 -0.11157 Excited State 3: Singlet-A 7.6957 eV 161.11 nm f=0.0013 =0.000 34 -> 36 0.27098 34 -> 37 -0.38191 34 -> 38 0.41926 34 -> 39 -0.11663 34 -> 41 0.22769 Excited State 4: Singlet-A 7.8265 eV 158.42 nm f=0.0161 =0.000 33 -> 35 -0.19551 34 -> 37 0.39184 34 -> 38 0.46400 34 -> 39 0.13949 34 -> 40 0.17876 Excited State 5: Singlet-A 7.8716 eV 157.51 nm f=0.0123 =0.000 31 -> 35 -0.11907 32 -> 35 0.23456 33 -> 35 0.55013 33 -> 36 0.13179 34 -> 37 0.23186 Excited State 6: Singlet-A 8.4066 eV 147.48 nm f=0.1167 =0.000 34 -> 37 -0.12809 34 -> 39 0.62156 34 -> 40 -0.24328 34 -> 44 0.10113 Excited State 7: Singlet-A 8.5508 eV 145.00 nm f=0.0131 =0.000 26 -> 35 -0.10962 27 -> 35 -0.12993 30 -> 35 -0.15384 31 -> 35 -0.18606 32 -> 35 0.44104 33 -> 35 -0.24061 34 -> 40 0.30117 Excited State 8: Singlet-A 8.6309 eV 143.65 nm f=0.0122 =0.000 32 -> 35 -0.23105 33 -> 35 0.13710 34 -> 38 -0.14967 34 -> 39 0.22035 34 -> 40 0.50746 Excited State 9: Singlet-A 8.9009 eV 139.29 nm f=0.0135 =0.000 32 -> 36 -0.10584 33 -> 35 -0.10729 33 -> 36 0.48290 33 -> 37 -0.11017 34 -> 38 0.11862 34 -> 41 -0.35048 34 -> 42 0.20735 Excited State 10: Singlet-A 8.9602 eV 138.37 nm f=0.0011 =0.000 33 -> 35 -0.10796 33 -> 36 0.37245 34 -> 40 -0.12041 34 -> 41 0.34294 34 -> 42 -0.37019 Excited State 11: Singlet-A 9.0097 eV 137.61 nm f=0.0070 =0.000 34 -> 38 -0.14759 34 -> 41 0.36968 34 -> 42 0.51903 34 -> 43 -0.11597 34 -> 46 -0.10348 Excited State 12: Singlet-A 9.1699 eV 135.21 nm f=0.0148 =0.000 27 -> 35 0.12594 28 -> 35 -0.13290 30 -> 35 0.17800 31 -> 35 0.47321 32 -> 35 0.36628 32 -> 36 -0.13792 33 -> 36 -0.11651 Excited State 13: Singlet-A 9.2708 eV 133.74 nm f=0.0018 =0.000 30 -> 35 -0.22291 32 -> 36 -0.12368 34 -> 43 0.51821 34 -> 45 -0.30862 Excited State 14: Singlet-A 9.3109 eV 133.16 nm f=0.0225 =0.000 29 -> 35 0.16991 31 -> 35 0.28775 31 -> 36 0.10343 32 -> 36 0.53260 33 -> 36 0.13623 Excited State 15: Singlet-A 9.3257 eV 132.95 nm f=0.0075 =0.000 27 -> 35 0.13698 29 -> 35 -0.32776 30 -> 35 0.34599 31 -> 35 -0.23563 32 -> 36 0.24841 33 -> 35 -0.12170 34 -> 43 0.21933 34 -> 45 -0.15135 Excited State 16: Singlet-A 9.4468 eV 131.25 nm f=0.0122 =0.000 29 -> 35 0.45562 30 -> 35 0.37843 34 -> 43 0.14618 34 -> 44 -0.25463 Excited State 17: Singlet-A 9.4613 eV 131.04 nm f=0.0229 =0.000 29 -> 35 0.22979 30 -> 35 0.13491 34 -> 40 0.10921 34 -> 44 0.54608 34 -> 45 -0.12190 34 -> 46 0.19851 34 -> 47 -0.12035 Excited State 18: Singlet-A 9.5713 eV 129.54 nm f=0.0215 =0.000 30 -> 36 -0.11958 31 -> 36 0.58488 31 -> 37 -0.12793 33 -> 37 -0.14206 Excited State 19: Singlet-A 9.7300 eV 127.42 nm f=0.0404 =0.000 27 -> 35 0.15467 28 -> 35 -0.13335 30 -> 35 -0.13794 30 -> 36 0.44473 30 -> 37 -0.13097 31 -> 36 0.12277 33 -> 38 -0.16386 34 -> 45 -0.18024 34 -> 46 -0.18909 Excited State 20: Singlet-A 9.7338 eV 127.38 nm f=0.0040 =0.000 28 -> 35 -0.10663 30 -> 36 0.19838 34 -> 41 0.11535 34 -> 43 0.27078 34 -> 45 0.41780 34 -> 46 0.28458 34 -> 48 0.13766 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 LETran= 370. ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.24018 -10.24015 -10.23635 -10.23438 -10.23215 Alpha occ. eigenvalues -- -10.23135 -10.23105 -10.23028 -10.22775 -0.96282 Alpha occ. eigenvalues -- -0.86285 -0.81242 -0.79662 -0.76827 -0.70856 Alpha occ. eigenvalues -- -0.64291 -0.62435 -0.58826 -0.55605 -0.54787 Alpha occ. eigenvalues -- -0.52054 -0.48319 -0.47264 -0.46315 -0.45475 Alpha occ. eigenvalues -- -0.43406 -0.41807 -0.40964 -0.39841 -0.39248 Alpha occ. eigenvalues -- -0.38497 -0.37415 -0.35804 -0.28554 Alpha virt. eigenvalues -- 0.07045 0.08184 0.10257 0.11493 0.12200 Alpha virt. eigenvalues -- 0.12783 0.13774 0.14977 0.15827 0.16171 Alpha virt. eigenvalues -- 0.17251 0.18098 0.19022 0.20286 0.21279 Alpha virt. eigenvalues -- 0.22559 0.23274 0.25978 0.26791 0.27745 Alpha virt. eigenvalues -- 0.30096 0.30862 0.32704 0.35098 0.36888 Alpha virt. eigenvalues -- 0.37485 0.40025 0.40112 0.41521 0.43334 Alpha virt. eigenvalues -- 0.44017 0.45393 0.46780 0.47089 0.52744 Alpha virt. eigenvalues -- 0.53499 0.54179 0.55077 0.57453 0.58515 Alpha virt. eigenvalues -- 0.60176 0.60943 0.61655 0.62118 0.62822 Alpha virt. eigenvalues -- 0.63031 0.63964 0.64630 0.65275 0.65569 Alpha virt. eigenvalues -- 0.66153 0.67314 0.67562 0.68583 0.68724 Alpha virt. eigenvalues -- 0.69137 0.70486 0.71717 0.72659 0.73901 Alpha virt. eigenvalues -- 0.75169 0.76185 0.79081 0.82894 0.86192 Alpha virt. eigenvalues -- 0.87615 0.93064 0.96169 0.97589 1.01817 Alpha virt. eigenvalues -- 1.05319 1.07869 1.08595 1.09649 1.16003 Alpha virt. eigenvalues -- 1.17876 1.21159 1.25968 1.27961 1.31577 Alpha virt. eigenvalues -- 1.32106 1.34930 1.41006 1.41902 1.45594 Alpha virt. eigenvalues -- 1.47382 1.48507 1.51070 1.52526 1.53123 Alpha virt. eigenvalues -- 1.53801 1.55876 1.55987 1.57488 1.59602 Alpha virt. eigenvalues -- 1.60116 1.61103 1.62769 1.63413 1.65322 Alpha virt. eigenvalues -- 1.67397 1.68533 1.69047 1.70054 1.72615 Alpha virt. eigenvalues -- 1.73413 1.74530 1.74982 1.76613 1.77918 Alpha virt. eigenvalues -- 1.79063 1.80730 1.82771 1.82857 1.84762 Alpha virt. eigenvalues -- 1.86115 1.87269 1.88317 1.89129 1.92455 Alpha virt. eigenvalues -- 1.93493 1.96074 1.98598 2.00612 2.02406 Alpha virt. eigenvalues -- 2.04388 2.07223 2.09500 2.10836 2.14465 Alpha virt. eigenvalues -- 2.15325 2.18841 2.20106 2.22978 2.24013 Alpha virt. eigenvalues -- 2.25511 2.29146 2.30392 2.34046 2.35236 Alpha virt. eigenvalues -- 2.37140 2.40653 2.41233 2.43604 2.45257 Alpha virt. eigenvalues -- 2.45983 2.47573 2.49726 2.52141 2.52873 Alpha virt. eigenvalues -- 2.54211 2.55133 2.55684 2.59552 2.62292 Alpha virt. eigenvalues -- 2.63067 2.65701 2.68400 2.69710 2.72253 Alpha virt. eigenvalues -- 2.74332 2.75977 2.76924 2.78297 2.79064 Alpha virt. eigenvalues -- 2.86355 2.86701 2.88632 2.89555 2.92009 Alpha virt. eigenvalues -- 2.92985 2.94666 2.96362 2.97669 3.01587 Alpha virt. eigenvalues -- 3.02017 3.06722 3.10557 3.11521 3.13799 Alpha virt. eigenvalues -- 3.16548 3.24677 3.26614 3.30798 3.42630 Alpha virt. eigenvalues -- 3.46659 3.57040 3.70392 3.76664 3.85116 Alpha virt. eigenvalues -- 3.85893 3.86514 3.91536 4.02699 4.11124 Alpha virt. eigenvalues -- 4.14626 4.20696 4.27280 4.29963 4.32887 Alpha virt. eigenvalues -- 4.36951 4.47538 4.54929 23.73771 23.88364 Alpha virt. eigenvalues -- 23.91404 23.98969 24.00264 24.01323 24.05938 Alpha virt. eigenvalues -- 24.10868 24.35563 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.014009 0.370939 -0.069847 -0.011423 0.336491 -0.071515 2 C 0.370939 5.138999 0.369279 -0.073955 -0.077895 -0.066888 3 C -0.069847 0.369279 4.955400 0.336882 -0.002688 -0.100413 4 C -0.011423 -0.073955 0.336882 5.228090 -0.094166 0.351773 5 C 0.336491 -0.077895 -0.002688 -0.094166 5.033474 0.386050 6 C -0.071515 -0.066888 -0.100413 0.351773 0.386050 5.099635 7 C -0.101097 0.325865 -0.094688 -0.107106 -0.113568 0.342527 8 H 0.409179 -0.037093 0.007622 -0.000196 -0.031737 0.003151 9 H 0.409303 -0.037114 -0.007570 -0.000312 -0.032074 0.003010 10 H -0.029925 0.416294 -0.030183 0.006477 0.007560 0.007518 11 H -0.007425 -0.034999 0.410915 -0.036707 -0.000478 0.005009 12 H 0.007752 -0.036003 0.407757 -0.039213 -0.000560 0.003296 13 C -0.000319 0.005548 -0.045187 0.658876 -0.005825 -0.046508 14 H -0.000025 -0.000446 0.006430 -0.037906 0.000220 -0.008335 15 H -0.029355 0.003465 -0.000586 -0.001911 0.403406 -0.037837 16 H -0.032243 0.003436 -0.000632 0.009658 0.404466 -0.038857 17 H 0.007414 0.006332 0.007200 -0.035562 -0.028494 0.416707 18 H -0.003749 -0.033614 0.007626 0.007951 -0.003098 -0.034105 19 H 0.007488 -0.034923 -0.002589 0.000496 0.008452 -0.036184 20 C -0.000007 0.000499 -0.006207 -0.074821 -0.000182 0.005238 21 H 0.000008 0.000073 0.003516 -0.006764 -0.000062 0.000362 22 H -0.000004 -0.000023 0.000167 0.001849 0.000147 -0.000243 23 H 0.000004 -0.000020 0.000244 0.001717 -0.000033 -0.000281 7 8 9 10 11 12 1 C -0.101097 0.409179 0.409303 -0.029925 -0.007425 0.007752 2 C 0.325865 -0.037093 -0.037114 0.416294 -0.034999 -0.036003 3 C -0.094688 0.007622 -0.007570 -0.030183 0.410915 0.407757 4 C -0.107106 -0.000196 -0.000312 0.006477 -0.036707 -0.039213 5 C -0.113568 -0.031737 -0.032074 0.007560 -0.000478 -0.000560 6 C 0.342527 0.003151 0.003010 0.007518 0.005009 0.003296 7 C 5.134500 0.000352 0.009003 -0.026251 0.008944 -0.000213 8 H 0.000352 0.571943 -0.030444 -0.006078 0.000310 -0.000488 9 H 0.009003 -0.030444 0.569632 0.000181 0.004044 0.000338 10 H -0.026251 -0.006078 0.000181 0.549046 -0.000396 -0.005723 11 H 0.008944 0.000310 0.004044 -0.000396 0.559584 -0.030244 12 H -0.000213 -0.000488 0.000338 -0.005723 -0.030244 0.566488 13 C 0.002998 0.000032 -0.000141 -0.000276 -0.005797 -0.007626 14 H 0.000190 0.000001 0.000000 0.000024 -0.000222 -0.000301 15 H 0.009594 0.004684 -0.010450 -0.000270 -0.000589 0.000053 16 H 0.000116 -0.014541 0.005159 -0.000371 -0.000018 0.000111 17 H -0.023307 -0.000345 -0.000288 -0.000248 -0.000261 -0.000398 18 H 0.411172 0.001576 0.000041 -0.002549 -0.000363 0.000024 19 H 0.407238 -0.000076 -0.000416 -0.002058 0.000172 0.001088 20 C -0.000394 -0.000001 -0.000017 -0.000002 -0.000025 0.000742 21 H -0.000031 0.000000 -0.000006 0.000026 -0.000772 -0.000498 22 H -0.000005 0.000000 0.000003 0.000000 0.000693 -0.000378 23 H 0.000078 0.000000 0.000000 0.000000 -0.000299 0.000685 13 14 15 16 17 18 1 C -0.000319 -0.000025 -0.029355 -0.032243 0.007414 -0.003749 2 C 0.005548 -0.000446 0.003465 0.003436 0.006332 -0.033614 3 C -0.045187 0.006430 -0.000586 -0.000632 0.007200 0.007626 4 C 0.658876 -0.037906 -0.001911 0.009658 -0.035562 0.007951 5 C -0.005825 0.000220 0.403406 0.404466 -0.028494 -0.003098 6 C -0.046508 -0.008335 -0.037837 -0.038857 0.416707 -0.034105 7 C 0.002998 0.000190 0.009594 0.000116 -0.023307 0.411172 8 H 0.000032 0.000001 0.004684 -0.014541 -0.000345 0.001576 9 H -0.000141 0.000000 -0.010450 0.005159 -0.000288 0.000041 10 H -0.000276 0.000024 -0.000270 -0.000371 -0.000248 -0.002549 11 H -0.005797 -0.000222 -0.000589 -0.000018 -0.000261 -0.000363 12 H -0.007626 -0.000301 0.000053 0.000111 -0.000398 0.000024 13 C 4.929991 0.415229 0.004961 -0.000078 -0.003365 -0.000217 14 H 0.415229 0.565043 0.000486 -0.000101 0.003782 -0.000030 15 H 0.004961 0.000486 0.565740 -0.028535 -0.000028 -0.000080 16 H -0.000078 -0.000101 -0.028535 0.576140 -0.005855 0.001720 17 H -0.003365 0.003782 -0.000028 -0.005855 0.548472 -0.001999 18 H -0.000217 -0.000030 -0.000080 0.001720 -0.001999 0.556726 19 H 0.001325 0.000122 -0.000440 -0.000171 -0.002284 -0.026395 20 C 0.367989 -0.041090 -0.000221 0.000014 -0.000060 0.000013 21 H -0.039766 0.006404 0.000010 0.000001 0.000027 0.000000 22 H -0.038774 -0.002721 -0.000059 -0.000006 -0.000022 0.000000 23 H -0.038825 -0.003227 0.000023 0.000001 0.000022 -0.000003 19 20 21 22 23 1 C 0.007488 -0.000007 0.000008 -0.000004 0.000004 2 C -0.034923 0.000499 0.000073 -0.000023 -0.000020 3 C -0.002589 -0.006207 0.003516 0.000167 0.000244 4 C 0.000496 -0.074821 -0.006764 0.001849 0.001717 5 C 0.008452 -0.000182 -0.000062 0.000147 -0.000033 6 C -0.036184 0.005238 0.000362 -0.000243 -0.000281 7 C 0.407238 -0.000394 -0.000031 -0.000005 0.000078 8 H -0.000076 -0.000001 0.000000 0.000000 0.000000 9 H -0.000416 -0.000017 -0.000006 0.000003 0.000000 10 H -0.002058 -0.000002 0.000026 0.000000 0.000000 11 H 0.000172 -0.000025 -0.000772 0.000693 -0.000299 12 H 0.001088 0.000742 -0.000498 -0.000378 0.000685 13 C 0.001325 0.367989 -0.039766 -0.038774 -0.038825 14 H 0.000122 -0.041090 0.006404 -0.002721 -0.003227 15 H -0.000440 -0.000221 0.000010 -0.000059 0.000023 16 H -0.000171 0.000014 0.000001 -0.000006 0.000001 17 H -0.002284 -0.000060 0.000027 -0.000022 0.000022 18 H -0.026395 0.000013 0.000000 0.000000 -0.000003 19 H 0.556778 -0.000099 -0.000012 0.000009 -0.000018 20 C -0.000099 4.818847 0.414153 0.403633 0.404435 21 H -0.000012 0.414153 0.567024 -0.027878 -0.027553 22 H 0.000009 0.403633 -0.027878 0.579201 -0.032850 23 H -0.000018 0.404435 -0.027553 -0.032850 0.579324 Mulliken atomic charges: 1 1 C -0.205653 2 C -0.207753 3 C -0.152447 4 C -0.083725 5 C -0.189404 6 C -0.183112 7 C -0.185917 8 H 0.122149 9 H 0.118118 10 H 0.117206 11 H 0.128928 12 H 0.133313 13 C -0.154247 14 H 0.096473 15 H 0.117939 16 H 0.120587 17 H 0.112560 18 H 0.119352 19 H 0.122498 20 C -0.292439 21 H 0.111738 22 H 0.117261 23 H 0.116575 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034615 2 C -0.090548 3 C 0.109793 4 C -0.083725 5 C 0.049122 6 C -0.070551 7 C 0.055933 13 C -0.057774 20 C 0.053135 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1237.5557 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3055 Y= 0.2640 Z= 0.0051 Tot= 0.4038 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.8990 YY= -56.2715 ZZ= -58.1096 XY= -0.1236 XZ= 0.5830 YZ= -0.4601 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8610 YY= 0.4886 ZZ= -1.3496 XY= -0.1236 XZ= 0.5830 YZ= -0.4601 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.4785 YYY= 0.0685 ZZZ= -1.2489 XYY= -0.6574 XXY= -1.8639 XXZ= 0.5901 XZZ= -0.3395 YZZ= 1.2359 YYZ= 1.7018 XYZ= -0.1143 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1095.7760 YYYY= -349.1543 ZZZZ= -271.3719 XXXY= 3.2636 XXXZ= 1.8664 YYYX= 2.8397 YYYZ= -2.6392 ZZZX= 2.6204 ZZZY= 0.1581 XXYY= -243.3266 XXZZ= -235.6073 YYZZ= -103.5920 XXYZ= -0.1743 YYXZ= 0.3911 ZZXY= -0.0956 N-N= 4.642182454016D+02 E-N=-1.742637069775D+03 KE= 3.497701536176D+02 1\1\GINC-CX1-15-15-1\SP\RCAM-B3LYP TD-FC\6-311G(d,p)\C9H14\SCAN-USER-1 \06-Dec-2012\0\\# CAM-b3lyp/6-311G(d,p) td(NStates=20) scrf(IEFPCM,sol vent=chloroform)\\Circular dichroism for literature compound\\0,1\C,0, 1.86726881,0.24650478,-1.01914243\C,0,1.2903771,1.08634318,0.13620747\ C,0,-0.22633334,1.23643799,-0.08374398\C,0,-0.73017271,-0.17708808,0.1 7782372\C,0,1.33625197,-1.18362482,-0.71890067\C,0,0.49186239,-0.98131 505,0.56031406\C,0,1.32809605,0.08055374,1.29817529\H,0,2.96063317,0.2 7209107,-1.00902646\H,0,1.54447926,0.61991704,-1.99503682\H,0,1.808735 22,2.03329535,0.29956801\H,0,-0.4715858,1.60294025,-1.08611968\H,0,-0. 65570688,1.94517584,0.63466483\C,0,-1.98365418,-0.6258589,0.1089837\H, 0,-2.16770947,-1.67185127,0.35053479\H,0,0.74277578,-1.59930301,-1.536 06687\H,0,2.16005658,-1.87690136,-0.5223741\H,0,0.27215094,-1.90395678 ,1.10026264\H,0,2.33889219,-0.26158034,1.54085542\H,0,0.8467017,0.4516 7172,2.20753131\C,0,-3.18215056,0.18537213,-0.27108263\H,0,-2.92410349 ,1.22748748,-0.47052533\H,0,-3.66678868,-0.21591838,-1.16851435\H,0,-3 .93780371,0.17298248,0.52243948\\Version=EM64L-G09RevC.01\State=1-A\HF =-351.2452776\RMSD=8.197e-09\PG=C01 [X(C9H14)]\\@ IF I AM NOT FOR MYSELF, WHO WILL BE? BUT IF I AM ONLY FOR MYSELF, WHAT AM I? THOUGH A SEEKER SINCE MY BIRTH, HERE IS ALL I'VE LEARNED ON EARTH, THIS IS THE GIST OF WHAT I KNOW: GIVE ADVICE AND BUY A FOE. PRESSED FOR RULES AND VERITIES, ALL I RECOLLECT ARE THESE: FEED A COLD TO STARVE A FEVER, ARGUE WITH NO TRUE-BELIEVER. THINK-TOO-LONG IS NEVER-ACT, SCRATCH A MYTH AND FIND A FACT. STITCH IN TIME SAVES TWENTY STITCHES, GIVE THE RICH TO PLEASE THEM, RICHES. GIVE TO LOVE YOU HEARTH AND HALL, BUT DO NOT GIVE ADVICE AT ALL. -- HILLEL Job cpu time: 0 days 1 hours 47 minutes 51.4 seconds. File lengths (MBytes): RWF= 314 Int= 0 D2E= 0 Chk= 40 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 6 18:11:08 2012.