Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/83399/Gau-18598.inp" -scrdir="/home/scan-user-1/run/83399/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 18599. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 18-Nov-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5768051.cx1b/rwf ---------------------------------------------------------------------- # CAM-B3LYP/6-311++g(2df,p) polar(optrot) scrf(cpcm,solvent=chloroform ) CPHF=RdFreq ---------------------------------------------------------------------- 1/38=1,83=21/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=1114,11=2,16=1,25=1,30=1,36=2,70=2101,72=7,74=-40/1,2,3; 4//1; 5/5=2,38=5,53=7,96=-2,98=1/2; 8/6=4,10=90,11=11/1; 10/6=1,13=10,46=8,60=-2,72=3/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; ---------------------------------------- Optical rotation for literature compound ---------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.75785 -0.41182 1.72305 C -0.75413 -1.7897 1.92014 C 0.07161 -2.59658 1.14284 C 0.89304 -2.02226 0.16931 C 0.9124 -0.63463 -0.0477 C 0.06644 0.15653 0.74802 C 1.78728 -0.01411 -1.10456 C 3.0126 0.77206 -0.69229 C 3.54623 1.86662 -1.54421 O 3.12498 -0.53253 -1.26235 H -1.40179 0.22224 2.32673 H -1.39345 -2.23439 2.67802 H 0.07997 -3.67305 1.29183 H 1.53585 -2.66473 -0.43009 H 0.04926 1.23507 0.60605 H 1.28429 0.28504 -2.0195 H 3.24822 0.89029 0.35679 H 3.09729 2.8212 -1.25338 H 3.33711 1.70129 -2.60621 H 4.63042 1.94732 -1.41944 Using perturbation frequencies: 0.077357 0.124831 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.757850 -0.411820 1.723050 2 6 0 -0.754130 -1.789700 1.920140 3 6 0 0.071610 -2.596580 1.142840 4 6 0 0.893040 -2.022260 0.169310 5 6 0 0.912400 -0.634630 -0.047700 6 6 0 0.066440 0.156530 0.748020 7 6 0 1.787280 -0.014110 -1.104560 8 6 0 3.012600 0.772060 -0.692290 9 6 0 3.546230 1.866620 -1.544210 10 8 0 3.124980 -0.532530 -1.262350 11 1 0 -1.401790 0.222240 2.326730 12 1 0 -1.393450 -2.234390 2.678020 13 1 0 0.079970 -3.673050 1.291830 14 1 0 1.535850 -2.664730 -0.430090 15 1 0 0.049260 1.235070 0.606050 16 1 0 1.284290 0.285040 -2.019500 17 1 0 3.248220 0.890290 0.356790 18 1 0 3.097290 2.821200 -1.253380 19 1 0 3.337110 1.701290 -2.606210 20 1 0 4.630420 1.947320 -1.419440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391909 0.000000 3 C 2.407867 1.391796 0.000000 4 C 2.780839 2.415090 1.397266 0.000000 5 C 2.444368 2.825580 2.444087 1.404630 0.000000 6 C 1.397555 2.415577 2.781281 2.401104 1.405259 7 C 3.825080 4.331316 3.829293 2.540684 1.505793 8 C 4.631601 5.251253 4.833721 3.611525 2.608661 9 C 5.864417 6.622952 6.262058 5.009886 3.928467 10 O 4.899342 5.172641 4.400944 3.041464 2.526125 11 H 1.086794 2.152366 3.393855 3.867620 3.424561 12 H 2.153536 1.086674 2.152756 3.400979 3.912253 13 H 3.394630 2.153486 1.086764 2.155514 3.423343 14 H 3.869454 3.396066 2.150059 1.088693 2.157827 15 H 2.147408 3.394334 3.869132 3.393067 2.160597 16 H 4.320027 4.896985 4.446878 3.204309 2.207281 17 H 4.428403 5.064110 4.781944 3.750329 2.818696 18 H 5.845824 6.794488 6.651988 5.508345 4.262648 19 H 6.322691 7.029445 6.571952 5.248030 4.228678 20 H 6.668901 7.356051 6.927846 5.678882 4.729885 6 7 8 9 10 6 C 0.000000 7 C 2.534257 0.000000 8 C 3.336649 1.513089 0.000000 9 C 4.504183 2.612344 1.486133 0.000000 10 O 3.724387 1.443294 1.428129 2.452105 0.000000 11 H 2.156929 4.690392 5.376209 6.493925 5.826047 12 H 3.401864 5.417988 6.309596 7.684136 6.232099 13 H 3.868022 4.695257 5.682962 7.123624 5.065450 14 H 3.392140 2.746619 3.749809 5.080947 2.786444 15 H 1.087979 2.739955 3.268249 4.153465 4.009412 16 H 3.026358 1.086096 2.232875 2.800655 2.151705 17 H 3.288645 2.255622 1.081695 2.157738 2.158986 18 H 4.504678 3.126860 2.126257 1.094236 3.353856 19 H 4.932993 2.756723 2.152177 1.094947 2.615513 20 H 5.360478 3.468401 2.127751 1.094325 2.905285 11 12 13 14 15 11 H 0.000000 12 H 2.481634 0.000000 13 H 4.294172 2.482384 0.000000 14 H 4.956247 4.292591 2.470082 0.000000 15 H 2.468220 4.290877 4.955893 4.300230 0.000000 16 H 5.109666 5.965276 5.299223 3.360156 3.053092 17 H 5.094070 6.057791 5.633487 4.023625 3.227127 18 H 6.309794 7.821869 7.599842 5.762927 3.906888 19 H 6.998475 8.111157 7.395080 5.200208 4.620166 20 H 7.307342 8.400172 7.723091 5.641470 5.059342 16 17 18 19 20 16 H 0.000000 17 H 3.141672 0.000000 18 H 3.210298 2.518698 0.000000 19 H 2.562043 3.073270 1.772530 0.000000 20 H 3.784155 2.486520 1.772493 1.772457 0.000000 Stoichiometry C9H10O Framework group C1[X(C9H10O)] Deg. of freedom 54 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 2.276291 1.334279 -0.049998 2 6 0 3.061585 0.199370 -0.230846 3 6 0 2.481093 -1.062866 -0.147862 4 6 0 1.114523 -1.186811 0.115719 5 6 0 0.297953 -0.058555 0.298034 6 6 0 0.909919 1.203586 0.212881 7 6 0 -1.172550 -0.189284 0.594588 8 6 0 -2.183832 0.160310 -0.475240 9 6 0 -3.546009 0.636138 -0.119356 10 8 0 -1.917715 -1.197294 -0.120775 11 1 0 2.725263 2.322011 -0.112680 12 1 0 4.124142 0.297895 -0.436093 13 1 0 3.088208 -1.953176 -0.288624 14 1 0 0.672772 -2.180050 0.175600 15 1 0 0.311567 2.101282 0.353648 16 1 0 -1.462514 -0.031061 1.629233 17 1 0 -1.845845 0.508797 -1.441876 18 1 0 -3.556241 1.728261 -0.052167 19 1 0 -3.885714 0.232572 0.840146 20 1 0 -4.263756 0.334816 -0.888505 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6930063 0.7641683 0.6609397 Standard basis: 6-311++G(2df,p) (5D, 7F) There are 460 symmetry adapted cartesian basis functions of A symmetry. There are 410 symmetry adapted basis functions of A symmetry. 410 basis functions, 610 primitive gaussians, 460 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 483.7143121253 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. 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 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 2.276291 1.334279 -0.049998 2 C 2 1.9255 1.100 3.061585 0.199370 -0.230846 3 C 3 1.9255 1.100 2.481093 -1.062866 -0.147862 4 C 4 1.9255 1.100 1.114523 -1.186811 0.115719 5 C 5 1.9255 1.100 0.297953 -0.058555 0.298034 6 C 6 1.9255 1.100 0.909919 1.203586 0.212881 7 C 7 1.9255 1.100 -1.172550 -0.189284 0.594588 8 C 8 1.9255 1.100 -2.183832 0.160310 -0.475240 9 C 9 1.9255 1.100 -3.546009 0.636138 -0.119356 10 O 10 1.7500 1.100 -1.917715 -1.197294 -0.120775 11 H 11 1.4430 1.100 2.725263 2.322011 -0.112680 12 H 12 1.4430 1.100 4.124142 0.297895 -0.436093 13 H 13 1.4430 1.100 3.088208 -1.953176 -0.288624 14 H 14 1.4430 1.100 0.672772 -2.180050 0.175600 15 H 15 1.4430 1.100 0.311567 2.101282 0.353648 16 H 16 1.4430 1.100 -1.462514 -0.031061 1.629233 17 H 17 1.4430 1.100 -1.845845 0.508797 -1.441876 18 H 18 1.4430 1.100 -3.556241 1.728261 -0.052167 19 H 19 1.4430 1.100 -3.885714 0.232572 0.840146 20 H 20 1.4430 1.100 -4.263756 0.334816 -0.888505 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 410 RedAO= T EigKep= 3.90D-06 NBF= 410 NBsUse= 409 1.00D-06 EigRej= 7.63D-07 NBFU= 409 ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor=20419 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Inv3: Mode=1 IEnd= 8167500. Iteration 1 A*A^-1 deviation from unit magnitude is 5.66D-15 for 544. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1630 1475. Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 544. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 1283 598. Error on total polarization charges = 0.01267 SCF Done: E(RCAM-B3LYP) = -424.070445961 A.U. after 13 cycles NFock= 13 Conv=0.71D-08 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 409 NBasis= 410 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 409 NOA= 36 NOB= 36 NVA= 373 NVB= 373 **** Warning!!: The largest alpha MO coefficient is 0.13241428D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 4.7113, EpsInf= 2.0906) Inv3: Mode=1 IEnd= 8167500. Iteration 1 A*A^-1 deviation from unit magnitude is 5.66D-15 for 544. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1630 1475. Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 544. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 1283 598. Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. CalDSu exits because no D1Ps are significant. There are 6 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 6. LinEq1: Iter= 0 NonCon= 6 RMS=6.79D-02 Max=1.80D+00 NDo= 6 AX will form 6 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 6 RMS=9.50D-03 Max=4.44D-01 NDo= 6 LinEq1: Iter= 2 NonCon= 6 RMS=9.64D-03 Max=7.88D-01 NDo= 6 LinEq1: Iter= 3 NonCon= 6 RMS=2.79D-03 Max=1.47D-01 NDo= 6 LinEq1: Iter= 4 NonCon= 6 RMS=1.51D-03 Max=5.88D-02 NDo= 6 LinEq1: Iter= 5 NonCon= 6 RMS=1.11D-03 Max=5.17D-02 NDo= 6 LinEq1: Iter= 6 NonCon= 6 RMS=3.15D-04 Max=1.23D-02 NDo= 6 LinEq1: Iter= 7 NonCon= 6 RMS=1.61D-04 Max=7.91D-03 NDo= 6 LinEq1: Iter= 8 NonCon= 6 RMS=8.42D-05 Max=5.76D-03 NDo= 6 LinEq1: Iter= 9 NonCon= 6 RMS=3.87D-05 Max=2.42D-03 NDo= 6 LinEq1: Iter= 10 NonCon= 6 RMS=1.99D-05 Max=7.62D-04 NDo= 6 LinEq1: Iter= 11 NonCon= 6 RMS=9.51D-06 Max=4.76D-04 NDo= 6 LinEq1: Iter= 12 NonCon= 6 RMS=5.17D-06 Max=4.03D-04 NDo= 6 LinEq1: Iter= 13 NonCon= 6 RMS=2.49D-06 Max=1.37D-04 NDo= 6 LinEq1: Iter= 14 NonCon= 6 RMS=1.44D-06 Max=9.28D-05 NDo= 6 LinEq1: Iter= 15 NonCon= 6 RMS=6.82D-07 Max=3.37D-05 NDo= 6 LinEq1: Iter= 16 NonCon= 6 RMS=2.43D-07 Max=1.26D-05 NDo= 6 LinEq1: Iter= 17 NonCon= 6 RMS=9.72D-08 Max=5.16D-06 NDo= 6 LinEq1: Iter= 18 NonCon= 6 RMS=5.52D-08 Max=3.08D-06 NDo= 6 LinEq1: Iter= 19 NonCon= 4 RMS=1.95D-08 Max=8.25D-07 NDo= 6 LinEq1: Iter= 20 NonCon= 2 RMS=8.53D-09 Max=2.86D-07 NDo= 4 LinEq1: Iter= 21 NonCon= 1 RMS=4.25D-09 Max=1.02D-07 NDo= 2 LinEq1: Iter= 22 NonCon= 0 RMS=1.24D-09 Max=2.47D-08 NDo= 1 Linear equations converged to 1.000D-08 1.000D-07 after 22 iterations. Dipole-magnetic dipole polarizability for W= 0.077357: 1 2 3 1 0.327112D+01 -0.264987D+00 -0.762490D+01 2 -0.325672D+02 0.255574D+01 -0.639719D+01 3 0.168474D+01 -0.660453D+02 -0.691315D+01 w= 0.077357 a.u., Optical Rotation Beta= 0.3621 au. Molar Mass = 134.1774 grams/mole, [Alpha] ( 5890.0 A) = 104.42 deg. Dipole-magnetic dipole polarizability for W= 0.124831: 1 2 3 1 0.314866D+01 -0.370438D+00 -0.817181D+01 2 -0.379352D+02 0.278792D+01 -0.464889D+01 3 0.114569D+01 -0.804765D+02 -0.769327D+01 w= 0.124831 a.u., Optical Rotation Beta= 0.5856 au. Molar Mass = 134.1774 grams/mole, [Alpha] ( 3650.0 A) = 439.70 deg. End of Minotr F.D. properties on file 721 Mask= 2 NFrqRd= 2 NDeriv= 1 ND12= 1 LenFil= 22: Frequencies= 0.077357 0.124831 Property number 2 -- FD Optical Rotation Tensor frequency 1 0.077357: 1 2 3 1 0.327112D+01 -0.264987D+00 -0.762490D+01 2 -0.325672D+02 0.255574D+01 -0.639719D+01 3 0.168474D+01 -0.660453D+02 -0.691315D+01 Property number 2 -- FD Optical Rotation Tensor frequency 2 0.124831: 1 2 3 1 0.314866D+01 -0.370438D+00 -0.817181D+01 2 -0.379352D+02 0.278792D+01 -0.464889D+01 3 0.114569D+01 -0.804765D+02 -0.769327D+01 End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.21681 -10.31014 -10.30467 -10.26598 -10.25471 Alpha occ. eigenvalues -- -10.25301 -10.25297 -10.25214 -10.25093 -10.23707 Alpha occ. eigenvalues -- -1.16067 -0.94721 -0.85119 -0.83535 -0.83018 Alpha occ. eigenvalues -- -0.74767 -0.69089 -0.67677 -0.66279 -0.60385 Alpha occ. eigenvalues -- -0.56092 -0.55244 -0.52980 -0.52239 -0.49815 Alpha occ. eigenvalues -- -0.49107 -0.47620 -0.45674 -0.44795 -0.43762 Alpha occ. eigenvalues -- -0.41596 -0.41285 -0.36549 -0.35153 -0.31631 Alpha occ. eigenvalues -- -0.30934 Alpha virt. eigenvalues -- 0.01561 0.01913 0.02306 0.02520 0.03152 Alpha virt. eigenvalues -- 0.03855 0.04311 0.04766 0.05636 0.06877 Alpha virt. eigenvalues -- 0.07163 0.08156 0.09137 0.09273 0.09661 Alpha virt. eigenvalues -- 0.10212 0.11653 0.12209 0.12871 0.13348 Alpha virt. eigenvalues -- 0.13851 0.14185 0.14605 0.14690 0.14819 Alpha virt. eigenvalues -- 0.15195 0.15737 0.16065 0.16510 0.16716 Alpha virt. eigenvalues -- 0.17127 0.17430 0.17784 0.18417 0.19485 Alpha virt. eigenvalues -- 0.19934 0.20576 0.21235 0.21513 0.21636 Alpha virt. eigenvalues -- 0.21802 0.22673 0.23363 0.24537 0.24803 Alpha virt. eigenvalues -- 0.24903 0.26271 0.27013 0.27259 0.28411 Alpha virt. eigenvalues -- 0.29599 0.29788 0.30702 0.30969 0.31621 Alpha virt. eigenvalues -- 0.31949 0.32784 0.33266 0.34619 0.34947 Alpha virt. eigenvalues -- 0.35545 0.35834 0.37005 0.37661 0.39910 Alpha virt. eigenvalues -- 0.40621 0.41764 0.41857 0.43416 0.43515 Alpha virt. eigenvalues -- 0.45552 0.50113 0.51330 0.53008 0.54326 Alpha virt. eigenvalues -- 0.54503 0.56336 0.56738 0.57421 0.58176 Alpha virt. eigenvalues -- 0.58667 0.59125 0.59318 0.60006 0.60434 Alpha virt. eigenvalues -- 0.62860 0.65276 0.65301 0.65893 0.67177 Alpha virt. eigenvalues -- 0.67722 0.68569 0.68866 0.69687 0.69909 Alpha virt. eigenvalues -- 0.70593 0.70870 0.71354 0.72645 0.72950 Alpha virt. eigenvalues -- 0.75132 0.75458 0.76126 0.77625 0.79105 Alpha virt. eigenvalues -- 0.80253 0.81467 0.82094 0.82891 0.85273 Alpha virt. eigenvalues -- 0.85526 0.86733 0.87851 0.88146 0.89278 Alpha virt. eigenvalues -- 0.89432 0.90176 0.90687 0.91487 0.92444 Alpha virt. eigenvalues -- 0.92886 0.95858 0.98357 1.01063 1.04259 Alpha virt. eigenvalues -- 1.05256 1.06516 1.07559 1.09152 1.13147 Alpha virt. eigenvalues -- 1.15337 1.17228 1.17532 1.19721 1.21404 Alpha virt. eigenvalues -- 1.22525 1.22862 1.24102 1.25487 1.29004 Alpha virt. eigenvalues -- 1.30342 1.32139 1.33639 1.36251 1.37590 Alpha virt. eigenvalues -- 1.38107 1.39585 1.40977 1.41613 1.42403 Alpha virt. eigenvalues -- 1.44757 1.46306 1.48183 1.50922 1.52483 Alpha virt. eigenvalues -- 1.53336 1.55041 1.56270 1.57370 1.58907 Alpha virt. eigenvalues -- 1.60620 1.61378 1.65504 1.66876 1.68991 Alpha virt. eigenvalues -- 1.70837 1.73460 1.75546 1.79810 1.81847 Alpha virt. eigenvalues -- 1.83682 1.85736 1.87021 1.88652 1.96087 Alpha virt. eigenvalues -- 1.97243 2.01023 2.04746 2.06058 2.10597 Alpha virt. eigenvalues -- 2.16745 2.21048 2.22493 2.26085 2.28576 Alpha virt. eigenvalues -- 2.29820 2.30497 2.33339 2.36483 2.38015 Alpha virt. eigenvalues -- 2.39012 2.39285 2.42532 2.42799 2.45621 Alpha virt. eigenvalues -- 2.48661 2.51517 2.51893 2.53037 2.54984 Alpha virt. eigenvalues -- 2.56971 2.58497 2.59115 2.59958 2.63759 Alpha virt. eigenvalues -- 2.64289 2.64933 2.65915 2.67247 2.68156 Alpha virt. eigenvalues -- 2.70328 2.70744 2.74591 2.75781 2.79852 Alpha virt. eigenvalues -- 2.80796 2.82550 2.83608 2.83698 2.85527 Alpha virt. eigenvalues -- 2.86769 2.87817 2.90136 2.91146 2.91860 Alpha virt. eigenvalues -- 2.92075 2.92374 2.93824 2.94392 2.96551 Alpha virt. eigenvalues -- 2.97571 2.98245 2.99744 3.02129 3.02212 Alpha virt. eigenvalues -- 3.03386 3.04243 3.05957 3.07437 3.11338 Alpha virt. eigenvalues -- 3.12639 3.15008 3.16600 3.17874 3.20155 Alpha virt. eigenvalues -- 3.21983 3.22819 3.25089 3.28521 3.30155 Alpha virt. eigenvalues -- 3.31923 3.32532 3.33635 3.35039 3.35671 Alpha virt. eigenvalues -- 3.36644 3.37293 3.38834 3.40063 3.40797 Alpha virt. eigenvalues -- 3.41533 3.43758 3.44244 3.45357 3.47687 Alpha virt. eigenvalues -- 3.49013 3.50690 3.52112 3.53561 3.55105 Alpha virt. eigenvalues -- 3.55664 3.57587 3.57901 3.59235 3.60573 Alpha virt. eigenvalues -- 3.60774 3.61441 3.62755 3.64813 3.66752 Alpha virt. eigenvalues -- 3.68242 3.71327 3.72301 3.73661 3.74790 Alpha virt. eigenvalues -- 3.74874 3.76928 3.78140 3.80097 3.82417 Alpha virt. eigenvalues -- 3.83544 3.85711 3.88407 3.89847 3.91442 Alpha virt. eigenvalues -- 3.92343 3.94045 3.95728 3.98772 3.99801 Alpha virt. eigenvalues -- 4.01150 4.02756 4.07606 4.10968 4.11929 Alpha virt. eigenvalues -- 4.18422 4.19056 4.22666 4.24331 4.26545 Alpha virt. eigenvalues -- 4.27129 4.32852 4.34690 4.37705 4.39923 Alpha virt. eigenvalues -- 4.40918 4.44936 4.49255 4.50553 4.52649 Alpha virt. eigenvalues -- 4.54129 4.54767 4.55427 4.59476 4.60169 Alpha virt. eigenvalues -- 4.63398 4.70066 4.74592 4.76949 4.78098 Alpha virt. eigenvalues -- 4.81149 4.82937 4.90562 4.96382 4.98706 Alpha virt. eigenvalues -- 5.00305 5.08588 5.18354 5.20222 5.26877 Alpha virt. eigenvalues -- 5.28222 5.30635 5.32674 5.34206 5.37483 Alpha virt. eigenvalues -- 5.40908 5.45566 5.52126 5.52362 5.62138 Alpha virt. eigenvalues -- 5.69478 5.72057 5.88120 5.91449 5.95080 Alpha virt. eigenvalues -- 6.45168 6.48169 6.60026 7.16316 7.23392 Alpha virt. eigenvalues -- 7.38056 7.67556 7.81199 23.92591 24.38245 Alpha virt. eigenvalues -- 24.43399 24.45511 24.46898 24.55858 24.69553 Alpha virt. eigenvalues -- 24.70121 25.05919 50.14050 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.481578 0.496289 -0.129673 0.287243 -0.314338 0.071879 2 C 0.496289 5.491599 0.467647 -0.188505 -0.027895 -0.189587 3 C -0.129673 0.467647 5.589162 0.132986 -0.534644 0.311517 4 C 0.287243 -0.188505 0.132986 8.074606 -0.368697 -2.177182 5 C -0.314338 -0.027895 -0.534644 -0.368697 7.892878 0.386256 6 C 0.071879 -0.189587 0.311517 -2.177182 0.386256 8.151056 7 C 0.050949 -0.140253 0.241543 0.166572 -2.115119 -0.672782 8 C 0.005928 0.047155 -0.077927 -0.098137 0.652020 0.260594 9 C 0.027176 -0.012736 0.011513 0.100874 -0.162724 -0.104539 10 O 0.003620 -0.010029 0.020760 -0.039062 -0.098109 0.021813 11 H 0.421674 -0.062635 0.002280 0.010858 0.006063 -0.066363 12 H -0.072790 0.447396 -0.068422 -0.001217 0.037375 -0.004768 13 H 0.005123 -0.052688 0.431401 -0.073229 -0.001616 0.006343 14 H 0.015371 0.006358 -0.061157 0.401767 -0.044925 0.007841 15 H -0.083832 -0.002426 0.022335 0.009859 -0.033625 0.405408 16 H -0.014430 0.000978 -0.010908 -0.000021 0.060173 -0.054976 17 H -0.005869 0.009173 0.003110 0.005216 0.022341 0.015809 18 H 0.000370 0.000094 -0.000312 -0.001438 0.004502 0.002086 19 H -0.001402 -0.000239 0.001855 -0.000108 0.009089 0.005398 20 H -0.000517 -0.000279 0.000992 0.007690 -0.015098 -0.009060 7 8 9 10 11 12 1 C 0.050949 0.005928 0.027176 0.003620 0.421674 -0.072790 2 C -0.140253 0.047155 -0.012736 -0.010029 -0.062635 0.447396 3 C 0.241543 -0.077927 0.011513 0.020760 0.002280 -0.068422 4 C 0.166572 -0.098137 0.100874 -0.039062 0.010858 -0.001217 5 C -2.115119 0.652020 -0.162724 -0.098109 0.006063 0.037375 6 C -0.672782 0.260594 -0.104539 0.021813 -0.066363 -0.004768 7 C 9.298491 -1.635252 0.467515 0.270014 0.015243 -0.007668 8 C -1.635252 6.755506 -0.423204 0.146730 -0.004094 0.000821 9 C 0.467515 -0.423204 5.766967 -0.122748 0.001193 -0.000338 10 O 0.270014 0.146730 -0.122748 8.098928 0.000359 -0.000191 11 H 0.015243 -0.004094 0.001193 0.000359 0.500301 -0.009885 12 H -0.007668 0.000821 -0.000338 -0.000191 -0.009885 0.505186 13 H 0.015215 -0.001069 0.000516 0.000608 -0.001340 -0.010131 14 H -0.008827 -0.001466 -0.001548 0.002359 0.001505 -0.000886 15 H -0.002030 0.003532 -0.001730 0.000374 -0.011731 -0.001273 16 H 0.363720 -0.049722 -0.000309 -0.038858 0.000117 0.000188 17 H -0.129436 0.487586 -0.124939 -0.028267 -0.000813 0.000160 18 H -0.032150 -0.019610 0.405368 0.006877 0.000031 0.000000 19 H -0.014885 -0.059905 0.401599 0.000153 0.000009 -0.000011 20 H 0.031374 -0.050485 0.406307 -0.006903 0.000003 -0.000007 13 14 15 16 17 18 1 C 0.005123 0.015371 -0.083832 -0.014430 -0.005869 0.000370 2 C -0.052688 0.006358 -0.002426 0.000978 0.009173 0.000094 3 C 0.431401 -0.061157 0.022335 -0.010908 0.003110 -0.000312 4 C -0.073229 0.401767 0.009859 -0.000021 0.005216 -0.001438 5 C -0.001616 -0.044925 -0.033625 0.060173 0.022341 0.004502 6 C 0.006343 0.007841 0.405408 -0.054976 0.015809 0.002086 7 C 0.015215 -0.008827 -0.002030 0.363720 -0.129436 -0.032150 8 C -0.001069 -0.001466 0.003532 -0.049722 0.487586 -0.019610 9 C 0.000516 -0.001548 -0.001730 -0.000309 -0.124939 0.405368 10 O 0.000608 0.002359 0.000374 -0.038858 -0.028267 0.006877 11 H -0.001340 0.001505 -0.011731 0.000117 -0.000813 0.000031 12 H -0.010131 -0.000886 -0.001273 0.000188 0.000160 0.000000 13 H 0.498593 -0.012380 0.001573 -0.000273 -0.000167 -0.000008 14 H -0.012380 0.496882 -0.001760 0.002334 -0.000138 -0.000115 15 H 0.001573 -0.001760 0.506676 0.001947 0.000455 -0.000847 16 H -0.000273 0.002334 0.001947 0.563521 0.000626 0.000047 17 H -0.000167 -0.000138 0.000455 0.000626 0.568894 0.001218 18 H -0.000008 -0.000115 -0.000847 0.000047 0.001218 0.532744 19 H 0.000015 0.000126 0.000730 -0.002959 0.005240 -0.028683 20 H 0.000017 -0.000009 0.000172 -0.001364 -0.008107 -0.028960 19 20 1 C -0.001402 -0.000517 2 C -0.000239 -0.000279 3 C 0.001855 0.000992 4 C -0.000108 0.007690 5 C 0.009089 -0.015098 6 C 0.005398 -0.009060 7 C -0.014885 0.031374 8 C -0.059905 -0.050485 9 C 0.401599 0.406307 10 O 0.000153 -0.006903 11 H 0.000009 0.000003 12 H -0.000011 -0.000007 13 H 0.000015 0.000017 14 H 0.000126 -0.000009 15 H 0.000730 0.000172 16 H -0.002959 -0.001364 17 H 0.005240 -0.008107 18 H -0.028683 -0.028960 19 H 0.538460 -0.027120 20 H -0.027120 0.540477 Mulliken charges: 1 1 C -0.244348 2 C -0.279417 3 C -0.354060 4 C -0.250073 5 C 0.646094 6 C -0.366745 7 C -0.162233 8 C 0.060999 9 C -0.634211 10 O -0.228431 11 H 0.197227 12 H 0.186460 13 H 0.193498 14 H 0.198665 15 H 0.186192 16 H 0.180171 17 H 0.177909 18 H 0.158787 19 H 0.172638 20 H 0.160877 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.047121 2 C -0.092957 3 C -0.160562 4 C -0.051408 5 C 0.646094 6 C -0.180553 7 C 0.017938 8 C 0.238908 9 C -0.141909 10 O -0.228431 Electronic spatial extent (au): = 1727.8544 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1960 Y= 2.4191 Z= 0.2479 Tot= 2.4396 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.0287 YY= -58.6281 ZZ= -61.2247 XY= -5.3627 XZ= -1.3526 YZ= -0.6867 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.9318 YY= -0.6676 ZZ= -3.2642 XY= -5.3627 XZ= -1.3526 YZ= -0.6867 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.6806 YYY= 3.3272 ZZZ= 0.4388 XYY= 10.8232 XXY= 10.3894 XXZ= -8.1736 XZZ= -15.8739 YZZ= -1.1923 YYZ= 0.4566 XYZ= 1.5240 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1736.5635 YYYY= -378.3968 ZZZZ= -122.2397 XXXY= -14.0839 XXXZ= -13.6263 YYYX= -6.3522 YYYZ= 0.4245 ZZZX= 1.0252 ZZZY= -1.1836 XXYY= -370.0426 XXZZ= -338.5662 YYZZ= -95.9044 XXYZ= -0.6895 YYXZ= -3.3493 ZZXY= 1.4066 N-N= 4.837143121253D+02 E-N=-1.954340230459D+03 KE= 4.222252411374D+02 AllDun F.D. properties on file 20721 Mask= 2 NFrqRd= 2 NDeriv= 1 ND12= 1 LenFil= 22: Frequencies= 0.077357 0.124831 Property number 2 -- FD Optical Rotation Tensor frequency 1 0.077357: 1 2 3 1 -0.288817D+02 0.306175D+02 0.829699D+01 2 0.212243D+02 0.158145D+02 -0.140275D+02 3 -0.126211D+02 0.504876D+02 0.119810D+02 Property number 2 -- FD Optical Rotation Tensor frequency 2 0.124831: 1 2 3 1 -0.340791D+02 0.371662D+02 0.123056D+02 2 0.232858D+02 0.181324D+02 -0.178722D+02 3 -0.165334D+02 0.610163D+02 0.141900D+02 1\1\GINC-CX1-29-9-4\SP\RCAM-B3LYP\6-311++G(2df,p)\C9H10O1\SCAN-USER-1\ 18-Nov-2013\0\\# CAM-B3LYP/6-311++g(2df,p) polar(optrot) scrf(cpcm,sol vent=chloroform) CPHF=RdFreq\\Optical rotation for literature compound \\0,1\C,0,-0.75785,-0.41182,1.72305\C,0,-0.75413,-1.7897,1.92014\C,0,0 .07161,-2.59658,1.14284\C,0,0.89304,-2.02226,0.16931\C,0,0.9124,-0.634 63,-0.0477\C,0,0.06644,0.15653,0.74802\C,0,1.78728,-0.01411,-1.10456\C ,0,3.0126,0.77206,-0.69229\C,0,3.54623,1.86662,-1.54421\O,0,3.12498,-0 .53253,-1.26235\H,0,-1.40179,0.22224,2.32673\H,0,-1.39345,-2.23439,2.6 7802\H,0,0.07997,-3.67305,1.29183\H,0,1.53585,-2.66473,-0.43009\H,0,0. 04926,1.23507,0.60605\H,0,1.28429,0.28504,-2.0195\H,0,3.24822,0.89029, 0.35679\H,0,3.09729,2.8212,-1.25338\H,0,3.33711,1.70129,-2.60621\H,0,4 .63042,1.94732,-1.41944\\Version=ES64L-G09RevD.01\State=1-A\HF=-424.07 0446\RMSD=7.097e-09\Dipole=-0.474444,0.7899123,0.2686728\Quadrupole=-2 .8016657,3.7771717,-0.975506,2.7920647,-0.7686271,-2.1421097\PG=C01 [X (C9H10O1)]\\@ NOT WHAT WE DID SHALL BE THE TEST WHEN ACT AND WILL ARE DONE, BUT WHAT OUR LORD INFERS WE WOULD- HAD WE DIVINER BEEN. EMILY DICKINSON POEMS NO. CLXXV Job cpu time: 0 days 4 hours 24 minutes 46.7 seconds. File lengths (MBytes): RWF= 304 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 18 20:56:30 2013.