Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 912. 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: EM64W-G09RevD.01 13-Apr-2013 09-Nov-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\but_opt_frez_der _freq.chk Default route: MaxDisk=10GB ---------------------------------------------- # freq ram1 geom=connectivity pop=full gfprint ---------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=700000,71=2,116=1,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.38298 -1.41432 0.51232 C 1.25484 -0.69931 -0.28656 C 1.25548 0.69816 -0.28668 C 0.38442 1.41414 0.51217 H 0.27093 -2.49821 0.37026 H 0.08902 -1.04731 1.50759 H 1.84256 -1.22361 -1.05711 H 1.84361 1.22177 -1.05739 H 0.27319 2.49807 0.36979 H 0.09021 1.04761 1.50754 C -1.4558 0.69204 -0.25192 C -1.45623 -0.69087 -0.25216 H -1.30062 1.24213 -1.19133 H -2.0003 1.24203 0.53006 H -2.00138 -1.24078 0.52943 H -1.30133 -1.24068 -1.1918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.382979 -1.414319 0.512317 2 6 0 1.254837 -0.699315 -0.286562 3 6 0 1.255480 0.698159 -0.286684 4 6 0 0.384419 1.414141 0.512169 5 1 0 0.270932 -2.498211 0.370255 6 1 0 0.089024 -1.047308 1.507589 7 1 0 1.842557 -1.223615 -1.057112 8 1 0 1.843614 1.221768 -1.057392 9 1 0 0.273192 2.498068 0.369787 10 1 0 0.090211 1.047606 1.507537 11 6 0 -1.455801 0.692037 -0.251917 12 6 0 -1.456231 -0.690871 -0.252163 13 1 0 -1.300617 1.242133 -1.191331 14 1 0 -2.000302 1.242028 0.530062 15 1 0 -2.001383 -1.240782 0.529434 16 1 0 -1.301326 -1.240678 -1.191798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381874 0.000000 3 C 2.421203 1.397474 0.000000 4 C 2.828460 2.421217 1.381862 0.000000 5 H 1.098890 2.153022 3.408473 3.916569 0.000000 6 H 1.100760 2.167763 2.761646 2.671488 1.852495 7 H 2.151707 1.101841 2.152076 3.398024 2.476283 8 H 3.397999 2.152069 1.101844 2.151692 4.283661 9 H 3.916522 3.408472 2.153025 1.098883 4.996280 10 H 2.671563 2.761680 2.167763 1.100756 3.728121 11 C 2.898603 3.047067 2.711510 2.119355 3.680542 12 C 2.119079 2.711299 3.046961 2.898839 2.576232 13 H 3.576821 3.334392 2.765488 2.402258 4.347239 14 H 3.568826 3.877063 3.400439 2.390990 4.378748 15 H 2.390729 3.400294 3.877202 3.569448 2.601899 16 H 2.402299 2.765230 3.334003 3.576773 2.548214 6 7 8 9 10 6 H 0.000000 7 H 3.111857 0.000000 8 H 3.847911 2.445383 0.000000 9 H 3.728029 4.283675 2.476289 0.000000 10 H 2.094914 3.847933 3.111851 1.852512 0.000000 11 C 2.916790 3.898362 3.437374 2.576369 2.369021 12 C 2.368878 3.437115 3.898148 3.680633 2.917247 13 H 3.802211 3.997182 3.147148 2.547810 3.042390 14 H 3.249907 4.833847 4.158859 2.602325 2.315923 15 H 2.316035 4.158521 4.833856 4.379290 3.250872 16 H 3.042557 3.146813 3.996542 4.346939 3.802503 11 12 13 14 15 11 C 0.000000 12 C 1.382909 0.000000 13 H 1.099630 2.154706 0.000000 14 H 1.100210 2.154992 1.858159 0.000000 15 H 2.154985 1.100221 3.101124 2.482810 0.000000 16 H 2.154676 1.099635 2.482811 3.101162 1.858150 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] 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 6 0 -0.382978 1.414319 0.512317 2 6 0 -1.254837 0.699315 -0.286562 3 6 0 -1.255480 -0.698159 -0.286684 4 6 0 -0.384419 -1.414140 0.512169 5 1 0 -0.270932 2.498211 0.370255 6 1 0 -0.089024 1.047308 1.507589 7 1 0 -1.842557 1.223615 -1.057112 8 1 0 -1.843614 -1.221768 -1.057392 9 1 0 -0.273192 -2.498068 0.369787 10 1 0 -0.090211 -1.047606 1.507537 11 6 0 1.455801 -0.692037 -0.251917 12 6 0 1.456231 0.690871 -0.252163 13 1 0 1.300617 -1.242133 -1.191331 14 1 0 2.000302 -1.242028 0.530062 15 1 0 2.001383 1.240782 0.529434 16 1 0 1.301326 1.240678 -1.191798 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3765467 3.8581826 2.4540803 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.723724443141 2.672675355304 0.968139063956 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -2.371298309362 1.321513708804 -0.541522854645 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -2.372513343768 -1.319329296727 -0.541753987048 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -0.726446059739 -2.672338250851 0.967859970304 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -0.511986838909 4.720934881453 0.699681186909 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 -0.168230536060 1.979125032393 2.848930023665 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 19 - 19 -3.481928214644 2.312296700354 -1.997651949950 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -3.483924771529 -2.308807761990 -1.998181470109 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 21 - 21 -0.516257650576 -4.720664886766 0.698796757284 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 -0.170473882403 -1.979687603484 2.848832910639 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 2.751064327510 -1.307761236012 -0.476054029764 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom C12 Shell 12 SP 6 bf 27 - 30 2.751877076652 1.305557719427 -0.476518562242 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 31 - 31 2.457809336991 -2.347290715011 -2.251289800978 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 3.780022347384 -2.347093256148 1.001672802205 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 33 - 33 3.782065562544 2.344737740506 1.000484618002 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 2.459149158289 2.344541869023 -2.252172681027 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1989973007 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.111654662519 A.U. after 14 cycles NFock= 13 Conv=0.63D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.94D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.39D-03 Max=3.77D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=7.60D-04 Max=8.27D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.17D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=1.07D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=2.17D-07 Max=1.30D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 15 RMS=2.95D-08 Max=2.13D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.48D-09 Max=2.77D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (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 -- -1.36475 -1.17081 -1.10551 -0.89140 -0.80927 Alpha occ. eigenvalues -- -0.68408 -0.61838 -0.58399 -0.53127 -0.51041 Alpha occ. eigenvalues -- -0.49731 -0.46893 -0.45567 -0.43859 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02316 0.03377 0.10687 0.15321 0.15511 Alpha virt. eigenvalues -- 0.16104 0.16360 0.16856 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20522 0.20546 0.20735 Alpha virt. eigenvalues -- 0.21908 0.22257 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.36475 -1.17081 -1.10551 -0.89140 -0.80927 1 1 C 1S 0.35491 -0.07818 0.49873 0.41039 0.02472 2 1PX -0.04357 0.10223 -0.05763 0.04636 -0.15580 3 1PY -0.08986 0.02722 -0.00593 0.07458 -0.02185 4 1PZ -0.06101 0.02352 -0.06029 0.09373 -0.03694 5 2 C 1S 0.45894 -0.28285 0.30678 -0.28528 0.17820 6 1PX 0.07603 0.01317 0.08155 0.13941 -0.01450 7 1PY -0.06895 0.05871 0.18676 0.21641 0.10336 8 1PZ 0.05338 -0.01548 0.06734 0.15873 0.01351 9 3 C 1S 0.45893 -0.28297 -0.30670 -0.28526 -0.17819 10 1PX 0.07608 0.01308 -0.08137 0.13920 0.01459 11 1PY 0.06887 -0.05865 0.18688 -0.21658 0.10335 12 1PZ 0.05339 -0.01552 -0.06733 0.15870 -0.01346 13 4 C 1S 0.35486 -0.07840 -0.49873 0.41039 -0.02469 14 1PX -0.04348 0.10220 0.05758 0.04629 0.15575 15 1PY 0.08991 -0.02733 -0.00599 -0.07463 -0.02198 16 1PZ -0.06100 0.02355 0.06029 0.09371 0.03700 17 5 H 1S 0.10330 -0.01352 0.19636 0.20636 -0.01480 18 6 H 1S 0.13138 -0.00519 0.15781 0.22105 -0.03186 19 7 H 1S 0.13022 -0.09534 0.11825 -0.16013 0.10120 20 8 H 1S 0.13022 -0.09538 -0.11822 -0.16013 -0.10122 21 9 H 1S 0.10329 -0.01360 -0.19636 0.20636 0.01481 22 10 H 1S 0.13137 -0.00526 -0.15782 0.22104 0.03191 23 11 C 1S 0.26392 0.54667 -0.11367 -0.10607 0.45350 24 1PX -0.04400 0.03347 0.03650 -0.05965 0.02968 25 1PY 0.05570 0.14904 0.06616 -0.07585 -0.25398 26 1PZ 0.01064 -0.00400 -0.01185 0.05239 -0.00269 27 12 C 1S 0.26395 0.54671 0.11344 -0.10603 -0.45349 28 1PX -0.04405 0.03337 -0.03648 -0.05960 -0.02987 29 1PY -0.05565 -0.14905 0.06626 0.07592 -0.25395 30 1PZ 0.01067 -0.00395 0.01187 0.05240 0.00280 31 13 H 1S 0.09482 0.17773 -0.06486 -0.04148 0.26529 32 14 H 1S 0.08755 0.18739 -0.06103 -0.01111 0.27847 33 15 H 1S 0.08756 0.18741 0.06095 -0.01108 -0.27846 34 16 H 1S 0.09483 0.17775 0.06477 -0.04148 -0.26528 6 7 8 9 10 O O O O O Eigenvalues -- -0.68408 -0.61838 -0.58399 -0.53127 -0.51041 1 1 C 1S 0.25530 0.04418 -0.00179 0.00682 0.02779 2 1PX 0.14234 -0.01683 0.09331 0.23162 0.00166 3 1PY 0.11867 0.32585 0.10580 0.06184 0.04869 4 1PZ 0.23373 -0.15521 0.18236 0.27609 0.15075 5 2 C 1S -0.31560 0.00663 0.01779 -0.02416 -0.01780 6 1PX 0.05893 -0.13683 -0.22148 -0.16023 -0.15068 7 1PY -0.16472 0.29732 -0.06250 -0.30070 0.04754 8 1PZ 0.10197 -0.24482 -0.12933 -0.14882 -0.06602 9 3 C 1S 0.31561 0.00667 0.01774 -0.02412 -0.01785 10 1PX -0.05908 -0.13710 -0.22137 -0.15997 -0.15078 11 1PY -0.16460 -0.29717 0.06275 0.30086 -0.04739 12 1PZ -0.10198 -0.24491 -0.12927 -0.14882 -0.06615 13 4 C 1S -0.25531 0.04413 -0.00172 0.00679 0.02778 14 1PX -0.14221 -0.01711 0.09316 0.23155 0.00165 15 1PY 0.11888 -0.32578 -0.10590 -0.06212 -0.04904 16 1PZ -0.23368 -0.15532 0.18242 0.27610 0.15061 17 5 H 1S 0.18519 0.25475 0.06523 0.04907 0.02965 18 6 H 1S 0.23665 -0.16212 0.13226 0.23366 0.11668 19 7 H 1S -0.25888 0.26266 0.13512 0.02453 0.10887 20 8 H 1S 0.25887 0.26270 0.13504 0.02459 0.10892 21 9 H 1S -0.18522 0.25472 0.06523 0.04907 0.02991 22 10 H 1S -0.23662 -0.16215 0.13233 0.23364 0.11650 23 11 C 1S 0.14453 0.00975 -0.00278 -0.01546 0.01362 24 1PX 0.03257 0.01293 0.18904 -0.11697 -0.11581 25 1PY -0.07666 -0.09278 -0.04913 -0.19381 0.54327 26 1PZ -0.04395 -0.12876 0.39721 -0.23794 -0.04095 27 12 C 1S -0.14455 0.00970 -0.00276 -0.01545 0.01364 28 1PX -0.03260 0.01299 0.18914 -0.11685 -0.11617 29 1PY -0.07664 0.09271 0.04917 0.19379 -0.54320 30 1PZ 0.04413 -0.12875 0.39717 -0.23796 -0.04071 31 13 H 1S 0.11429 0.11992 -0.24037 0.23085 -0.17361 32 14 H 1S 0.07145 -0.01969 0.28832 -0.09188 -0.27855 33 15 H 1S -0.07140 -0.01968 0.28834 -0.09185 -0.27853 34 16 H 1S -0.11439 0.11986 -0.24036 0.23083 -0.17361 11 12 13 14 15 O O O O O Eigenvalues -- -0.49731 -0.46893 -0.45567 -0.43859 -0.42476 1 1 C 1S -0.03827 0.01077 0.04794 0.00890 0.01058 2 1PX 0.08407 0.30765 -0.10649 -0.07100 -0.09037 3 1PY 0.45966 0.03210 -0.00018 0.31725 0.04401 4 1PZ -0.11610 -0.21595 -0.29778 -0.04877 -0.22245 5 2 C 1S -0.05074 -0.02397 -0.06511 0.03587 -0.01772 6 1PX -0.13939 0.28771 0.24239 -0.03456 0.13590 7 1PY 0.01486 -0.16849 -0.01705 -0.35548 0.00987 8 1PZ -0.20173 -0.28770 0.19391 0.19381 0.12338 9 3 C 1S 0.05075 -0.02387 0.06509 0.03593 0.01769 10 1PX 0.13907 0.28782 -0.24264 -0.03454 -0.13574 11 1PY 0.01454 0.16826 -0.01723 0.35548 0.00970 12 1PZ 0.20194 -0.28759 -0.19386 0.19355 -0.12366 13 4 C 1S 0.03828 0.01076 -0.04795 0.00886 -0.01058 14 1PX -0.08391 0.30758 0.10620 -0.07101 0.09053 15 1PY 0.45970 -0.03201 -0.00010 -0.31711 0.04423 16 1PZ 0.11645 -0.21557 0.29805 -0.04845 0.22247 17 5 H 1S 0.37410 0.08528 0.05671 0.30271 0.06752 18 6 H 1S -0.19268 -0.09794 -0.23003 -0.18354 -0.19708 19 7 H 1S 0.14973 -0.04524 -0.28626 -0.24242 -0.16414 20 8 H 1S -0.14964 -0.04517 0.28651 -0.24202 0.16436 21 9 H 1S -0.37414 0.08500 -0.05700 0.30258 -0.06783 22 10 H 1S 0.19282 -0.09761 0.23027 -0.18317 0.19725 23 11 C 1S 0.02218 -0.00917 0.00015 0.00238 0.00017 24 1PX 0.00027 -0.30210 0.11043 0.15820 -0.14410 25 1PY -0.00036 0.03983 0.00109 0.11482 0.00025 26 1PZ 0.04181 0.19506 0.24078 -0.04259 -0.35218 27 12 C 1S -0.02215 -0.00919 -0.00013 0.00237 -0.00018 28 1PX -0.00017 -0.30229 -0.11038 0.15820 0.14403 29 1PY -0.00070 -0.03957 0.00115 -0.11494 0.00030 30 1PZ -0.04205 0.19484 -0.24087 -0.04244 0.35223 31 13 H 1S -0.02793 -0.11224 -0.20480 -0.03884 0.30816 32 14 H 1S 0.03437 -0.02802 0.21527 -0.01072 -0.30977 33 15 H 1S -0.03457 -0.02834 -0.21524 -0.01057 0.30975 34 16 H 1S 0.02795 -0.11202 0.20490 -0.03896 -0.30820 16 17 18 19 20 O O V V V Eigenvalues -- -0.32499 -0.32394 0.02316 0.03377 0.10687 1 1 C 1S 0.03566 0.05531 0.08910 0.00696 0.04341 2 1PX 0.00098 0.46691 0.48312 -0.02778 0.35845 3 1PY -0.02269 -0.16202 -0.15358 -0.00237 -0.12613 4 1PZ 0.05033 -0.25044 -0.27133 -0.01069 -0.15405 5 2 C 1S -0.00628 -0.00407 -0.00907 -0.01860 0.06641 6 1PX 0.34591 0.20035 -0.21351 0.35768 -0.29208 7 1PY -0.02585 -0.04212 0.03408 -0.00812 -0.02445 8 1PZ -0.29339 -0.25585 0.19126 -0.29715 0.28574 9 3 C 1S -0.00641 0.00387 -0.00910 0.01858 -0.06640 10 1PX 0.35228 -0.18911 -0.21266 -0.35828 0.29208 11 1PY 0.02693 -0.04107 -0.03388 -0.00793 -0.02468 12 1PZ -0.30150 0.24621 0.19050 0.29762 -0.28566 13 4 C 1S 0.03744 -0.05408 0.08907 -0.00670 -0.04336 14 1PX 0.01621 -0.46689 0.48331 0.02912 -0.35842 15 1PY 0.02795 -0.16090 0.15328 -0.00196 -0.12585 16 1PZ 0.04213 0.25188 -0.27129 0.00991 0.15391 17 5 H 1S -0.00802 -0.05632 -0.01644 0.00347 0.04581 18 6 H 1S 0.11323 0.00130 -0.02874 0.10590 -0.03952 19 7 H 1S 0.00205 0.06716 0.04742 0.01031 -0.00230 20 8 H 1S 0.00421 -0.06710 0.04747 -0.01020 0.00233 21 9 H 1S -0.00987 0.05604 -0.01638 -0.00349 -0.04585 22 10 H 1S 0.11318 0.00235 -0.02846 -0.10596 0.03952 23 11 C 1S -0.06650 0.01692 -0.03278 0.09667 0.07860 24 1PX 0.46784 0.24003 0.23707 -0.46104 -0.35319 25 1PY 0.10820 -0.01357 0.03430 -0.06676 -0.04592 26 1PZ -0.17965 -0.11265 -0.09815 0.18755 0.14462 27 12 C 1S -0.06595 -0.01907 -0.03252 -0.09680 -0.07864 28 1PX 0.47523 -0.22460 0.23565 0.46158 0.35321 29 1PY -0.10809 -0.01690 -0.03430 -0.06726 -0.04623 30 1PZ -0.18330 0.10672 -0.09764 -0.18789 -0.14477 31 13 H 1S -0.01981 0.09100 -0.05595 -0.05801 -0.01809 32 14 H 1S -0.00228 0.06699 -0.06444 -0.07385 -0.01105 33 15 H 1S -0.00015 -0.06711 -0.06471 0.07375 0.01109 34 16 H 1S -0.01675 -0.09156 -0.05608 0.05782 0.01802 21 22 23 24 25 V V V V V Eigenvalues -- 0.15321 0.15511 0.16104 0.16360 0.16856 1 1 C 1S 0.01810 -0.00175 -0.02379 -0.32136 0.04038 2 1PX 0.05722 -0.01048 -0.05621 0.03721 0.01421 3 1PY -0.16268 0.01047 -0.33196 -0.05090 -0.01915 4 1PZ 0.27154 -0.02159 0.19428 -0.01965 0.00550 5 2 C 1S -0.13920 0.01716 0.01980 0.35077 -0.03574 6 1PX 0.19584 -0.01680 0.11476 -0.01246 -0.00411 7 1PY -0.10160 0.01096 -0.31474 -0.03193 -0.02684 8 1PZ 0.18975 -0.02534 0.04679 -0.05523 0.02529 9 3 C 1S -0.13922 0.01712 -0.01977 -0.35076 0.03567 10 1PX 0.19587 -0.01678 -0.11516 0.01240 0.00389 11 1PY 0.10131 -0.01088 -0.31467 -0.03195 -0.02671 12 1PZ 0.18980 -0.02536 -0.04694 0.05520 -0.02554 13 4 C 1S 0.01813 -0.00172 0.02376 0.32137 -0.03964 14 1PX 0.05733 -0.01054 0.05593 -0.03723 -0.01422 15 1PY 0.16245 -0.01040 -0.33190 -0.05085 -0.01940 16 1PZ 0.27153 -0.02154 -0.19446 0.01960 -0.00532 17 5 H 1S 0.16630 -0.01067 0.35240 0.29193 -0.02507 18 6 H 1S -0.30561 0.02346 -0.23943 0.25876 -0.05396 19 7 H 1S 0.40785 -0.04847 0.22052 -0.31823 0.05262 20 8 H 1S 0.40782 -0.04840 -0.22068 0.31819 -0.05276 21 9 H 1S 0.16617 -0.01064 -0.35235 -0.29194 0.02430 22 10 H 1S -0.30555 0.02340 0.23952 -0.25876 0.05338 23 11 C 1S 0.00509 0.01787 -0.04374 0.03195 0.40152 24 1PX 0.02221 0.17641 0.00261 0.07401 0.16227 25 1PY -0.00856 -0.01786 -0.02367 -0.02312 -0.09070 26 1PZ 0.03959 0.42170 -0.00614 -0.02340 -0.03755 27 12 C 1S 0.00507 0.01785 0.04373 -0.03194 -0.40146 28 1PX 0.02221 0.17663 -0.00259 -0.07405 -0.16233 29 1PY 0.00850 0.01787 -0.02368 -0.02305 -0.09054 30 1PZ 0.03959 0.42168 0.00622 0.02338 0.03761 31 13 H 1S 0.03183 0.35768 0.01740 -0.04352 -0.36677 32 14 H 1S -0.04088 -0.39671 0.02218 -0.04682 -0.39652 33 15 H 1S -0.04084 -0.39673 -0.02223 0.04685 0.39648 34 16 H 1S 0.03188 0.35775 -0.01732 0.04348 0.36671 26 27 28 29 30 V V V V V Eigenvalues -- 0.16979 0.18787 0.18946 0.19150 0.20522 1 1 C 1S -0.39893 0.00782 0.11681 0.13277 0.01023 2 1PX 0.00626 0.09190 -0.08694 0.17094 -0.00758 3 1PY -0.13827 0.16768 -0.39685 0.10551 0.00914 4 1PZ -0.10830 -0.02858 0.03584 0.34377 -0.00452 5 2 C 1S 0.05336 0.00641 -0.04477 0.29264 0.02264 6 1PX 0.09251 0.06549 -0.21935 0.02337 -0.00652 7 1PY 0.08158 -0.00762 -0.00054 -0.00324 -0.05736 8 1PZ 0.12213 0.10842 -0.24280 -0.11340 -0.00239 9 3 C 1S 0.05343 0.00623 -0.04484 -0.29257 -0.02576 10 1PX 0.09246 0.06545 -0.21925 -0.02332 0.00560 11 1PY -0.08170 0.00754 0.00086 -0.00330 -0.05446 12 1PZ 0.12208 0.10849 -0.24279 0.11342 0.00206 13 4 C 1S -0.39900 0.00775 0.11673 -0.13285 -0.00903 14 1PX 0.00632 0.09165 -0.08668 -0.17079 0.00500 15 1PY 0.13826 -0.16770 0.39699 0.10570 0.00981 16 1PZ -0.10821 -0.02881 0.03586 -0.34370 0.00115 17 5 H 1S 0.40682 -0.15189 0.23959 -0.14969 -0.01307 18 6 H 1S 0.32014 0.03225 -0.18959 -0.36548 0.00218 19 7 H 1S 0.04679 0.08864 -0.20505 -0.25485 0.00346 20 8 H 1S 0.04673 0.08879 -0.20491 0.25482 -0.00094 21 9 H 1S 0.40689 -0.15183 0.23971 0.14972 0.01269 22 10 H 1S 0.32021 0.03246 -0.18949 0.36551 -0.00044 23 11 C 1S -0.03880 -0.30675 -0.13492 0.02152 0.05726 24 1PX -0.02684 -0.05644 -0.00988 -0.03368 0.17750 25 1PY 0.02780 0.28633 0.12011 0.04254 0.18041 26 1PZ 0.01195 0.05031 0.00730 -0.00582 0.47603 27 12 C 1S -0.03952 -0.30668 -0.13487 -0.02131 -0.05726 28 1PX -0.02721 -0.05668 -0.00996 0.03374 -0.17735 29 1PY -0.02796 -0.28635 -0.12018 0.04271 0.18038 30 1PZ 0.01200 0.05042 0.00730 0.00577 -0.47596 31 13 H 1S 0.04560 0.36283 0.14779 -0.01018 0.35237 32 14 H 1S 0.03764 0.31783 0.14473 0.01827 -0.27900 33 15 H 1S 0.03842 0.31783 0.14475 -0.01848 0.27891 34 16 H 1S 0.04624 0.36279 0.14776 0.00994 -0.35232 31 32 33 34 V V V V Eigenvalues -- 0.20546 0.20735 0.21908 0.22257 1 1 C 1S -0.11858 -0.03007 -0.16012 0.16418 2 1PX 0.26511 -0.00945 0.14604 -0.15141 3 1PY 0.06980 -0.00746 -0.10761 -0.30678 4 1PZ 0.34342 -0.01748 0.19861 -0.07459 5 2 C 1S 0.31654 0.00490 -0.15567 -0.16583 6 1PX 0.08742 0.03349 0.15398 -0.32074 7 1PY 0.29340 -0.03810 0.54850 0.13417 8 1PZ 0.03268 0.02536 0.11606 -0.35401 9 3 C 1S 0.31637 -0.00464 0.15560 0.16588 10 1PX 0.08713 -0.03346 -0.15349 0.32085 11 1PY -0.29390 -0.03831 0.54873 0.13377 12 1PZ 0.03260 -0.02536 -0.11599 0.35408 13 4 C 1S -0.11862 0.02997 0.16016 -0.16420 14 1PX 0.26504 0.00967 -0.14615 0.15116 15 1PY -0.07002 -0.00746 -0.10741 -0.30698 16 1PZ 0.34346 0.01779 -0.19875 0.07458 17 5 H 1S 0.03393 0.01773 0.17002 0.10984 18 6 H 1S -0.17788 0.03616 -0.07787 -0.09025 19 7 H 1S -0.25466 0.03697 0.02622 -0.23032 20 8 H 1S -0.25474 -0.03719 -0.02618 0.23029 21 9 H 1S 0.03402 -0.01765 -0.17004 -0.10987 22 10 H 1S -0.17792 -0.03634 0.07791 0.09024 23 11 C 1S 0.00174 0.27411 0.01640 0.03007 24 1PX -0.00551 -0.08161 0.02423 -0.02253 25 1PY 0.00218 0.60990 0.02911 0.04418 26 1PZ -0.00371 -0.12637 0.03576 0.00860 27 12 C 1S 0.00143 -0.27419 -0.01640 -0.03008 28 1PX -0.00734 0.08199 -0.02422 0.02257 29 1PY -0.00091 0.60982 0.02912 0.04416 30 1PZ -0.00852 0.12614 -0.03577 -0.00861 31 13 H 1S -0.00092 -0.03344 0.02348 0.00038 32 14 H 1S -0.00089 0.14683 -0.02193 -0.00379 33 15 H 1S 0.00197 -0.14674 0.02192 0.00379 34 16 H 1S -0.00444 0.03354 -0.02349 -0.00037 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.25238 2 1PX 0.03859 0.93852 3 1PY 0.03126 -0.00811 0.98842 4 1PZ 0.03110 -0.00414 -0.02185 0.98979 5 2 C 1S 0.28520 -0.32828 -0.24874 -0.26804 1.21558 6 1PX 0.34439 0.17951 -0.34938 -0.49483 -0.05060 7 1PY 0.23282 -0.31158 -0.05700 -0.19396 0.03358 8 1PZ 0.24829 -0.60264 -0.14964 0.06824 -0.02503 9 3 C 1S -0.01569 0.02355 0.01776 0.00639 0.28522 10 1PX 0.00673 -0.00866 -0.01871 0.00841 -0.01789 11 1PY -0.03247 0.04136 0.02121 0.02661 0.47865 12 1PZ -0.00988 0.02726 -0.00832 -0.01406 0.02579 13 4 C 1S -0.03319 -0.04147 0.02793 0.02007 -0.01569 14 1PX -0.04154 -0.23116 0.07245 0.12703 0.02354 15 1PY -0.02791 -0.07224 0.02740 0.04689 -0.01778 16 1PZ 0.02008 0.12691 -0.04695 -0.10813 0.00639 17 5 H 1S 0.53776 0.06399 0.80852 -0.11946 -0.04424 18 6 H 1S 0.53841 0.22531 -0.29535 0.72225 -0.03279 19 7 H 1S -0.04431 0.04866 0.03839 0.03947 0.55219 20 8 H 1S 0.04428 -0.07069 -0.02990 -0.02539 -0.04659 21 9 H 1S 0.01417 0.02221 -0.01219 -0.00201 0.05384 22 10 H 1S 0.00816 0.00373 -0.01788 -0.00548 -0.01800 23 11 C 1S -0.00567 -0.00273 0.00638 -0.00385 -0.00651 24 1PX 0.02526 0.00052 -0.00099 0.01001 0.01250 25 1PY -0.00294 -0.03034 0.01157 0.01722 0.00056 26 1PZ -0.01094 0.00083 -0.00026 -0.00765 -0.00532 27 12 C 1S 0.02789 0.13048 -0.05447 -0.07059 -0.00313 28 1PX -0.14967 -0.43011 0.16231 0.22970 0.00992 29 1PY 0.02869 0.10067 -0.01848 -0.05342 -0.00355 30 1PZ 0.05714 0.18730 -0.06563 -0.08693 0.00012 31 13 H 1S 0.01176 0.04366 -0.01723 -0.02305 0.00151 32 14 H 1S 0.01150 0.04400 -0.01794 -0.02623 0.00126 33 15 H 1S -0.00485 0.00552 0.00580 -0.00224 0.00995 34 16 H 1S 0.00006 -0.00784 0.00603 0.00253 0.00056 6 7 8 9 10 6 1PX 0.98459 7 1PY -0.02905 0.94105 8 1PZ -0.03421 -0.00661 1.02392 9 3 C 1S -0.01832 -0.47864 0.02570 1.21557 10 1PX 0.40500 0.00641 -0.25144 -0.05062 0.98465 11 1PY -0.00733 -0.64089 0.01683 -0.03352 0.02902 12 1PZ -0.25141 -0.01678 0.33698 -0.02505 -0.03419 13 4 C 1S 0.00677 0.03247 -0.00987 0.28521 0.34413 14 1PX -0.00868 -0.04133 0.02726 -0.32801 0.18031 15 1PY 0.01874 0.02124 0.00830 0.24911 0.34929 16 1PZ 0.00840 -0.02662 -0.01407 -0.26804 -0.49459 17 5 H 1S -0.05451 -0.02888 -0.02985 0.05384 -0.00280 18 6 H 1S -0.06442 -0.03525 -0.02877 -0.01800 0.04990 19 7 H 1S -0.42000 0.37961 -0.56879 -0.04659 0.00638 20 8 H 1S 0.00644 0.06783 -0.00902 0.55218 -0.42030 21 9 H 1S -0.00288 -0.07763 0.01059 -0.04424 -0.05447 22 10 H 1S 0.04992 0.01898 -0.04632 -0.03279 -0.06438 23 11 C 1S -0.04101 0.00637 0.03045 -0.00313 -0.01366 24 1PX 0.22096 -0.02506 -0.17248 0.00992 -0.00663 25 1PY 0.03100 -0.00592 -0.02657 0.00354 0.02318 26 1PZ -0.08793 0.01264 0.06771 0.00012 -0.00728 27 12 C 1S -0.01366 0.00062 0.01341 -0.00652 -0.04103 28 1PX -0.00666 0.00878 0.02194 0.01249 0.22087 29 1PY -0.02317 0.00333 0.01624 -0.00056 -0.03119 30 1PZ -0.00729 0.00318 -0.00005 -0.00533 -0.08794 31 13 H 1S 0.00785 -0.00016 -0.00667 0.00056 -0.03798 32 14 H 1S 0.01707 -0.00351 -0.01471 0.00994 -0.03725 33 15 H 1S -0.03729 0.01003 0.03887 0.00126 0.01708 34 16 H 1S -0.03796 0.00466 0.02556 0.00151 0.00786 11 12 13 14 15 11 1PY 0.94099 12 1PZ 0.00663 1.02389 13 4 C 1S -0.23319 0.24831 1.25238 14 1PX 0.31144 -0.60244 0.03855 0.93856 15 1PY -0.05768 0.15018 -0.03131 0.00816 0.98840 16 1PZ 0.19444 0.06818 0.03111 -0.00414 0.02185 17 5 H 1S 0.07763 0.01059 0.01417 0.02224 0.01218 18 6 H 1S -0.01902 -0.04632 0.00816 0.00376 0.01789 19 7 H 1S -0.06783 -0.00904 0.04428 -0.07064 0.02998 20 8 H 1S -0.37912 -0.56890 -0.04431 0.04862 -0.03844 21 9 H 1S 0.02894 -0.02987 0.53777 0.06335 -0.80853 22 10 H 1S 0.03532 -0.02878 0.53842 0.22552 0.29499 23 11 C 1S -0.00062 0.01340 0.02785 0.13046 0.05435 24 1PX -0.00877 0.02191 -0.14963 -0.43040 -0.16202 25 1PY 0.00332 -0.01625 -0.02854 -0.10031 -0.01827 26 1PZ -0.00317 -0.00006 0.05708 0.18727 0.06544 27 12 C 1S -0.00633 0.03046 -0.00566 -0.00273 -0.00638 28 1PX 0.02487 -0.17235 0.02525 0.00057 0.00100 29 1PY -0.00592 0.02671 0.00291 0.03034 0.01154 30 1PZ -0.01257 0.06769 -0.01093 0.00083 0.00026 31 13 H 1S -0.00463 0.02557 0.00007 -0.00781 -0.00602 32 14 H 1S -0.01000 0.03882 -0.00485 0.00550 -0.00580 33 15 H 1S 0.00350 -0.01472 0.01151 0.04408 0.01793 34 16 H 1S 0.00015 -0.00667 0.01174 0.04365 0.01718 16 17 18 19 20 16 1PZ 0.98980 17 5 H 1S -0.00201 0.89763 18 6 H 1S -0.00548 -0.09306 0.89008 19 7 H 1S -0.02541 -0.03342 0.09739 0.87854 20 8 H 1S 0.03947 -0.02782 0.00306 -0.03004 0.87854 21 9 H 1S -0.11968 0.00157 -0.00017 -0.02783 -0.03342 22 10 H 1S 0.72232 -0.00017 0.04641 0.00305 0.09739 23 11 C 1S -0.07052 0.01100 -0.01031 0.00330 0.00525 24 1PX 0.22964 0.00678 0.06446 -0.00509 -0.03138 25 1PY 0.05319 0.01679 0.00769 -0.00040 -0.00238 26 1PZ -0.08686 -0.00240 -0.02393 0.00269 0.01264 27 12 C 1S -0.00384 -0.00924 -0.00020 0.00525 0.00330 28 1PX 0.01000 0.02151 0.00304 -0.03135 -0.00508 29 1PY -0.01722 -0.00358 -0.00689 0.00241 0.00040 30 1PZ -0.00765 -0.00746 0.00092 0.01264 0.00269 31 13 H 1S 0.00251 -0.00633 0.00187 0.00369 0.00537 32 14 H 1S -0.00224 -0.00574 0.00657 0.00344 -0.00206 33 15 H 1S -0.02624 0.00412 -0.00643 -0.00206 0.00345 34 16 H 1S -0.02303 0.00108 0.00152 0.00537 0.00369 21 22 23 24 25 21 9 H 1S 0.89762 22 10 H 1S -0.09306 0.89007 23 11 C 1S -0.00923 -0.00019 1.25009 24 1PX 0.02151 0.00303 0.00592 0.99726 25 1PY 0.00355 0.00688 -0.05490 0.00456 0.95243 26 1PZ -0.00744 0.00093 -0.00270 0.00185 0.00144 27 12 C 1S 0.01099 -0.01031 0.28904 -0.06694 0.48134 28 1PX 0.00676 0.06443 -0.06719 0.63640 0.04851 29 1PY -0.01678 -0.00775 -0.48130 -0.04943 -0.65247 30 1PZ -0.00239 -0.02393 0.02672 -0.19778 -0.01878 31 13 H 1S 0.00108 0.00149 0.53976 -0.12800 -0.39266 32 14 H 1S 0.00412 -0.00641 0.53833 0.39781 -0.39162 33 15 H 1S -0.00575 0.00656 -0.04360 0.02853 -0.06714 34 16 H 1S -0.00632 0.00187 -0.04121 0.01828 -0.06477 26 27 28 29 30 26 1PZ 1.01236 27 12 C 1S 0.02655 1.25008 28 1PX -0.19770 0.00594 0.99722 29 1PY 0.01923 0.05490 -0.00458 0.95243 30 1PZ 0.22067 -0.00271 0.00187 -0.00143 1.01235 31 13 H 1S -0.70304 -0.04121 0.01832 0.06477 -0.00692 32 14 H 1S 0.59395 -0.04360 0.02854 0.06712 -0.01354 33 15 H 1S -0.01352 0.53832 0.39825 0.39157 0.59369 34 16 H 1S -0.00689 0.53975 -0.12780 0.39247 -0.70321 31 32 33 34 31 13 H 1S 0.89200 32 14 H 1S -0.09451 0.89539 33 15 H 1S 0.09910 -0.04194 0.89538 34 16 H 1S -0.04280 0.09912 -0.09450 0.89202 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.25238 2 1PX 0.00000 0.93852 3 1PY 0.00000 0.00000 0.98842 4 1PZ 0.00000 0.00000 0.00000 0.98979 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.21558 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.98459 7 1PY 0.00000 0.94105 8 1PZ 0.00000 0.00000 1.02392 9 3 C 1S 0.00000 0.00000 0.00000 1.21557 10 1PX 0.00000 0.00000 0.00000 0.00000 0.98465 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.94099 12 1PZ 0.00000 1.02389 13 4 C 1S 0.00000 0.00000 1.25238 14 1PX 0.00000 0.00000 0.00000 0.93856 15 1PY 0.00000 0.00000 0.00000 0.00000 0.98840 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.98980 17 5 H 1S 0.00000 0.89763 18 6 H 1S 0.00000 0.00000 0.89008 19 7 H 1S 0.00000 0.00000 0.00000 0.87854 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.87854 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.89762 22 10 H 1S 0.00000 0.89007 23 11 C 1S 0.00000 0.00000 1.25009 24 1PX 0.00000 0.00000 0.00000 0.99726 25 1PY 0.00000 0.00000 0.00000 0.00000 0.95243 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.01236 27 12 C 1S 0.00000 1.25008 28 1PX 0.00000 0.00000 0.99722 29 1PY 0.00000 0.00000 0.00000 0.95243 30 1PZ 0.00000 0.00000 0.00000 0.00000 1.01235 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.89200 32 14 H 1S 0.00000 0.89539 33 15 H 1S 0.00000 0.00000 0.89538 34 16 H 1S 0.00000 0.00000 0.00000 0.89202 Gross orbital populations: 1 1 1 C 1S 1.25238 2 1PX 0.93852 3 1PY 0.98842 4 1PZ 0.98979 5 2 C 1S 1.21558 6 1PX 0.98459 7 1PY 0.94105 8 1PZ 1.02392 9 3 C 1S 1.21557 10 1PX 0.98465 11 1PY 0.94099 12 1PZ 1.02389 13 4 C 1S 1.25238 14 1PX 0.93856 15 1PY 0.98840 16 1PZ 0.98980 17 5 H 1S 0.89763 18 6 H 1S 0.89008 19 7 H 1S 0.87854 20 8 H 1S 0.87854 21 9 H 1S 0.89762 22 10 H 1S 0.89007 23 11 C 1S 1.25009 24 1PX 0.99726 25 1PY 0.95243 26 1PZ 1.01236 27 12 C 1S 1.25008 28 1PX 0.99722 29 1PY 0.95243 30 1PZ 1.01235 31 13 H 1S 0.89200 32 14 H 1S 0.89539 33 15 H 1S 0.89538 34 16 H 1S 0.89202 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169110 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.165128 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.165109 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.169146 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.897629 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.890078 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.878540 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.878543 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897623 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.890071 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212140 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.212090 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.892003 0.000000 0.000000 0.000000 14 H 0.000000 0.895390 0.000000 0.000000 15 H 0.000000 0.000000 0.895385 0.000000 16 H 0.000000 0.000000 0.000000 0.892015 Mulliken charges: 1 1 C -0.169110 2 C -0.165128 3 C -0.165109 4 C -0.169146 5 H 0.102371 6 H 0.109922 7 H 0.121460 8 H 0.121457 9 H 0.102377 10 H 0.109929 11 C -0.212140 12 C -0.212090 13 H 0.107997 14 H 0.104610 15 H 0.104615 16 H 0.107985 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043182 2 C -0.043668 3 C -0.043653 4 C 0.043160 11 C 0.000467 12 C 0.000510 APT charges: 1 1 C -0.032791 2 C -0.168945 3 C -0.168880 4 C -0.032855 5 H 0.067302 6 H 0.044886 7 H 0.101536 8 H 0.101521 9 H 0.067298 10 H 0.044906 11 C -0.129025 12 C -0.128983 13 H 0.052418 14 H 0.064584 15 H 0.064600 16 H 0.052391 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.079398 2 C -0.067409 3 C -0.067360 4 C 0.079349 11 C -0.012023 12 C -0.011992 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5463 Y= -0.0001 Z= 0.1263 Tot= 0.5608 N-N= 1.421989973007D+02 E-N=-2.403656593920D+02 KE=-2.140089072995D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.364749 -1.261666 2 O -1.170811 -1.078563 3 O -1.105515 -1.020853 4 O -0.891402 -0.835276 5 O -0.809269 -0.780116 6 O -0.684083 -0.665223 7 O -0.618376 -0.591938 8 O -0.583990 -0.562615 9 O -0.531273 -0.480864 10 O -0.510406 -0.470238 11 O -0.497306 -0.486407 12 O -0.468930 -0.442247 13 O -0.455675 -0.463417 14 O -0.438594 -0.435593 15 O -0.424757 -0.446486 16 O -0.324992 -0.336103 17 O -0.323940 -0.342839 18 V 0.023163 -0.237143 19 V 0.033765 -0.234113 20 V 0.106868 -0.192975 21 V 0.153211 -0.254714 22 V 0.155112 -0.251537 23 V 0.161039 -0.223798 24 V 0.163601 -0.269485 25 V 0.168559 -0.269020 26 V 0.169793 -0.255416 27 V 0.187869 -0.231558 28 V 0.189462 -0.193567 29 V 0.191501 -0.216979 30 V 0.205224 -0.191974 31 V 0.205464 -0.160602 32 V 0.207354 -0.129330 33 V 0.219081 -0.117704 34 V 0.222571 -0.139093 Total kinetic energy from orbitals=-2.140089072995D+01 Exact polarizability: 66.773 0.003 74.359 8.386 -0.004 41.027 Approx polarizability: 55.358 0.001 63.267 7.294 -0.004 28.362 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -956.4789 -3.0440 -0.0398 -0.0147 -0.0032 2.5184 Low frequencies --- 3.6669 147.1613 246.6582 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3271066 1.4055930 1.2370276 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 -- -956.4789 147.1612 246.6582 Red. masses -- 6.2253 1.9525 4.8584 Frc consts -- 3.3556 0.0249 0.1742 IR Inten -- 5.6017 0.2692 0.3396 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 -0.09 -0.08 0.05 -0.04 0.06 0.25 -0.16 -0.09 2 6 -0.03 -0.09 -0.04 0.00 0.02 0.05 0.12 -0.08 -0.05 3 6 -0.03 0.09 -0.04 0.00 0.02 -0.05 -0.12 -0.08 0.05 4 6 0.31 0.09 -0.08 -0.05 -0.04 -0.06 -0.25 -0.16 0.09 5 1 0.08 -0.05 -0.05 0.04 -0.03 0.14 0.25 -0.15 -0.06 6 1 -0.27 0.08 0.16 0.11 -0.12 0.02 0.07 -0.14 -0.02 7 1 -0.12 0.05 0.13 -0.02 0.08 0.11 0.22 -0.03 -0.09 8 1 -0.12 -0.05 0.13 0.02 0.08 -0.11 -0.22 -0.03 0.09 9 1 0.08 0.05 -0.05 -0.04 -0.03 -0.14 -0.25 -0.15 0.06 10 1 -0.27 -0.08 0.16 -0.11 -0.12 -0.02 -0.07 -0.14 0.02 11 6 -0.29 -0.13 0.12 0.06 0.02 0.17 -0.03 0.23 -0.03 12 6 -0.29 0.13 0.12 -0.06 0.02 -0.17 0.03 0.23 0.03 13 1 0.22 0.06 -0.09 0.21 -0.23 0.29 -0.19 0.27 -0.02 14 1 0.21 0.06 -0.09 0.02 0.26 0.37 -0.14 0.15 -0.03 15 1 0.21 -0.06 -0.09 -0.02 0.26 -0.37 0.14 0.15 0.03 16 1 0.22 -0.06 -0.09 -0.21 -0.23 -0.29 0.20 0.27 0.02 4 5 6 A A A Frequencies -- 272.3438 389.5781 422.1124 Red. masses -- 2.8221 2.8252 2.0649 Frc consts -- 0.1233 0.2526 0.2168 IR Inten -- 0.4644 0.0432 2.4974 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.16 -0.01 0.24 -0.05 0.04 0.00 -0.05 2 6 0.17 0.00 -0.08 0.10 0.00 0.06 -0.11 -0.03 0.12 3 6 0.17 0.00 -0.08 0.10 0.00 0.06 0.11 -0.03 -0.12 4 6 -0.03 0.03 0.16 -0.01 -0.24 -0.05 -0.04 0.00 0.05 5 1 -0.05 -0.01 0.29 -0.08 0.21 -0.33 -0.09 0.01 -0.07 6 1 -0.12 -0.12 0.14 0.01 0.47 0.02 0.28 0.02 -0.12 7 1 0.38 0.02 -0.23 0.11 -0.12 -0.04 -0.39 0.01 0.35 8 1 0.38 -0.02 -0.23 0.11 0.12 -0.04 0.39 0.00 -0.35 9 1 -0.05 0.01 0.29 -0.08 -0.21 -0.33 0.09 0.01 0.07 10 1 -0.12 0.12 0.14 0.01 -0.47 0.02 -0.28 0.02 0.12 11 6 -0.13 0.00 -0.07 -0.09 0.00 0.02 -0.12 0.02 0.02 12 6 -0.13 0.00 -0.07 -0.09 0.00 0.02 0.12 0.02 -0.02 13 1 -0.25 0.00 -0.06 -0.05 0.01 0.00 -0.20 0.05 0.02 14 1 -0.03 -0.01 -0.14 -0.07 0.01 0.01 -0.17 -0.04 0.02 15 1 -0.03 0.01 -0.14 -0.07 -0.01 0.01 0.17 -0.04 -0.02 16 1 -0.25 0.00 -0.06 -0.05 -0.01 0.00 0.20 0.05 -0.02 7 8 9 A A A Frequencies -- 505.8951 629.6175 685.3863 Red. masses -- 3.5552 2.0820 1.0990 Frc consts -- 0.5361 0.4863 0.3042 IR Inten -- 0.8459 0.5529 1.3005 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 -0.08 0.02 0.07 0.07 0.00 0.00 0.01 2 6 -0.07 0.02 0.09 0.11 -0.11 0.12 0.01 0.00 0.02 3 6 0.07 0.02 -0.09 -0.11 -0.11 -0.12 0.01 0.00 0.02 4 6 -0.13 0.00 0.08 -0.01 0.07 -0.07 0.00 0.00 0.01 5 1 0.15 -0.01 -0.24 -0.13 0.05 -0.31 0.00 0.00 0.05 6 1 0.02 0.18 0.02 0.08 0.48 0.19 -0.01 -0.03 0.01 7 1 -0.25 0.07 0.25 0.24 -0.03 0.06 0.03 0.00 0.00 8 1 0.25 0.07 -0.25 -0.24 -0.03 -0.06 0.03 0.00 0.00 9 1 -0.15 -0.01 0.24 0.13 0.05 0.31 0.00 0.00 0.05 10 1 -0.02 0.18 -0.02 -0.08 0.48 -0.19 -0.01 0.03 0.01 11 6 0.26 -0.04 -0.11 -0.01 0.00 0.01 -0.02 0.00 -0.05 12 6 -0.26 -0.04 0.11 0.01 0.00 -0.01 -0.02 0.00 -0.05 13 1 0.24 -0.02 -0.10 0.03 -0.01 0.00 0.48 -0.11 -0.06 14 1 0.24 -0.03 -0.11 -0.03 0.01 0.03 -0.38 0.11 0.29 15 1 -0.24 -0.03 0.11 0.03 0.01 -0.03 -0.38 -0.11 0.29 16 1 -0.24 -0.02 0.10 -0.03 -0.01 0.00 0.48 0.11 -0.06 10 11 12 A A A Frequencies -- 729.5027 816.7395 876.3276 Red. masses -- 1.1438 1.2525 1.0229 Frc consts -- 0.3586 0.4922 0.4628 IR Inten -- 20.2565 0.3662 0.3654 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.02 0.02 0.04 -0.03 0.00 0.00 0.00 2 6 -0.05 0.00 0.04 0.07 -0.02 -0.02 -0.01 0.00 0.00 3 6 -0.05 0.00 0.04 -0.07 -0.02 0.02 -0.01 0.00 0.00 4 6 0.00 0.03 0.02 -0.02 0.04 0.03 0.00 0.00 0.00 5 1 0.35 -0.11 -0.30 -0.44 0.13 0.30 0.01 0.00 -0.02 6 1 -0.25 0.14 0.15 0.36 -0.12 -0.18 0.04 0.01 -0.01 7 1 0.31 -0.03 -0.26 -0.04 -0.01 0.07 0.03 0.00 -0.03 8 1 0.31 0.03 -0.26 0.04 -0.01 -0.07 0.03 0.00 -0.03 9 1 0.35 0.11 -0.30 0.44 0.13 -0.30 0.01 0.00 -0.02 10 1 -0.25 -0.14 0.15 -0.36 -0.12 0.18 0.04 -0.01 -0.01 11 6 0.02 0.00 -0.02 0.04 -0.01 -0.02 -0.01 0.00 -0.02 12 6 0.02 0.00 -0.02 -0.04 -0.01 0.02 -0.01 0.00 -0.02 13 1 -0.01 0.01 -0.02 0.04 0.02 -0.04 -0.09 -0.42 0.26 14 1 0.00 -0.02 -0.02 0.04 -0.03 -0.04 0.23 0.42 0.13 15 1 0.00 0.02 -0.02 -0.04 -0.03 0.04 0.23 -0.42 0.13 16 1 -0.01 -0.01 -0.02 -0.04 0.02 0.03 -0.09 0.42 0.26 13 14 15 A A A Frequencies -- 916.0890 923.2036 938.3693 Red. masses -- 1.2162 1.1512 1.0718 Frc consts -- 0.6013 0.5781 0.5560 IR Inten -- 2.3995 29.1185 0.9495 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.04 -0.02 0.01 0.03 0.00 0.00 -0.01 2 6 0.01 0.03 0.02 0.05 0.01 -0.05 -0.01 0.00 -0.01 3 6 0.01 -0.03 0.02 0.05 -0.01 -0.05 0.01 0.00 0.01 4 6 0.03 0.01 -0.04 -0.02 -0.01 0.03 0.00 0.00 0.01 5 1 0.32 -0.05 -0.02 0.37 -0.05 -0.13 0.01 -0.01 -0.03 6 1 0.34 -0.20 -0.20 -0.25 0.01 0.09 0.06 0.00 -0.02 7 1 0.08 -0.02 -0.07 -0.38 0.05 0.32 -0.01 -0.02 -0.03 8 1 0.08 0.02 -0.07 -0.38 -0.05 0.32 0.01 -0.02 0.03 9 1 0.32 0.05 -0.02 0.37 0.05 -0.13 -0.01 -0.01 0.03 10 1 0.34 0.20 -0.20 -0.25 -0.01 0.09 -0.05 0.00 0.02 11 6 -0.05 0.04 0.03 0.00 0.01 -0.01 -0.02 0.00 -0.05 12 6 -0.05 -0.04 0.03 0.00 -0.01 -0.01 0.02 0.00 0.05 13 1 -0.27 0.00 0.09 -0.09 -0.04 0.03 0.49 0.04 -0.14 14 1 -0.28 -0.05 0.13 -0.08 0.01 0.05 -0.42 -0.03 0.22 15 1 -0.28 0.05 0.13 -0.08 -0.01 0.05 0.42 -0.03 -0.22 16 1 -0.27 0.00 0.09 -0.09 0.04 0.03 -0.49 0.04 0.14 16 17 18 A A A Frequencies -- 984.3440 992.4936 1046.3531 Red. masses -- 1.4584 1.2844 1.0831 Frc consts -- 0.8325 0.7454 0.6987 IR Inten -- 4.6475 2.4861 1.3774 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.02 0.01 0.09 -0.04 0.03 0.00 -0.01 2 6 0.11 -0.02 -0.08 -0.03 0.03 0.02 -0.01 0.00 0.00 3 6 -0.11 -0.02 0.08 -0.03 -0.03 0.02 0.01 0.00 0.00 4 6 0.02 0.01 -0.02 0.01 -0.09 -0.04 -0.03 0.00 0.01 5 1 0.15 -0.02 -0.06 0.26 0.11 0.42 -0.27 0.06 0.16 6 1 -0.17 0.02 0.07 -0.29 -0.29 -0.06 -0.36 0.10 0.15 7 1 -0.49 0.05 0.42 0.02 -0.13 -0.12 -0.04 -0.02 0.01 8 1 0.49 0.04 -0.42 0.02 0.13 -0.12 0.04 -0.02 -0.01 9 1 -0.15 -0.02 0.06 0.26 -0.11 0.42 0.27 0.06 -0.16 10 1 0.17 0.02 -0.07 -0.29 0.29 -0.06 0.36 0.10 -0.15 11 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 -0.03 12 6 0.01 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 0.02 13 1 0.04 0.00 0.00 0.07 0.01 -0.03 -0.26 -0.12 0.11 14 1 0.01 0.02 0.00 0.12 0.03 -0.06 -0.32 -0.06 0.17 15 1 -0.01 0.02 0.00 0.12 -0.03 -0.06 0.32 -0.07 -0.17 16 1 -0.04 0.00 0.00 0.07 -0.01 -0.03 0.26 -0.12 -0.11 19 20 21 A A A Frequencies -- 1088.4997 1100.5853 1101.0961 Red. masses -- 1.5751 1.2081 1.3586 Frc consts -- 1.0996 0.8622 0.9705 IR Inten -- 0.1021 34.9052 0.3298 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.09 -0.05 0.06 -0.01 -0.04 -0.06 0.06 0.03 2 6 0.01 -0.06 0.08 0.00 -0.02 0.03 0.02 -0.04 0.01 3 6 -0.01 -0.06 -0.08 0.00 0.01 0.02 -0.02 -0.04 -0.02 4 6 -0.04 0.09 0.05 0.07 0.02 -0.05 0.05 0.06 -0.02 5 1 0.21 0.11 0.36 -0.23 0.04 0.12 0.41 0.00 0.00 6 1 -0.37 -0.22 -0.02 -0.32 0.03 0.09 0.27 -0.19 -0.16 7 1 0.01 -0.21 -0.02 0.01 -0.06 -0.01 0.00 -0.13 -0.04 8 1 -0.01 -0.21 0.02 0.01 0.03 0.00 0.00 -0.14 0.04 9 1 -0.21 0.11 -0.36 -0.30 -0.04 0.12 -0.36 0.01 -0.03 10 1 0.37 -0.22 0.02 -0.36 -0.07 0.12 -0.21 -0.18 0.14 11 6 -0.04 -0.01 0.01 0.05 0.01 -0.02 0.07 0.01 -0.02 12 6 0.04 -0.01 -0.01 0.04 0.00 -0.02 -0.08 0.02 0.03 13 1 0.20 0.01 -0.04 -0.38 -0.11 0.12 -0.27 -0.03 0.06 14 1 0.12 0.04 -0.06 -0.33 -0.10 0.16 -0.24 -0.09 0.12 15 1 -0.12 0.04 0.06 -0.29 0.08 0.14 0.30 -0.11 -0.15 16 1 -0.20 0.01 0.04 -0.32 0.10 0.10 0.34 -0.05 -0.09 22 23 24 A A A Frequencies -- 1170.6194 1208.3165 1268.0077 Red. masses -- 1.4780 1.1967 1.1693 Frc consts -- 1.1933 1.0294 1.1076 IR Inten -- 0.0805 0.2402 0.4081 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.02 0.05 0.01 -0.05 0.00 -0.06 2 6 0.00 0.00 0.00 -0.05 0.05 -0.03 0.01 -0.04 0.02 3 6 0.00 0.00 0.00 -0.05 -0.05 -0.03 -0.01 -0.04 -0.02 4 6 -0.01 0.00 0.00 0.02 -0.05 0.01 0.05 0.00 0.06 5 1 -0.01 0.00 0.02 0.04 0.06 0.11 0.00 -0.01 -0.05 6 1 -0.07 0.03 0.03 0.01 0.10 0.03 -0.12 -0.18 -0.10 7 1 -0.01 0.00 0.00 0.22 0.62 0.16 0.26 0.56 0.22 8 1 0.01 0.00 0.00 0.22 -0.62 0.16 -0.26 0.56 -0.22 9 1 0.01 0.00 -0.02 0.04 -0.06 0.11 0.00 -0.01 0.05 10 1 0.07 0.03 -0.03 0.01 -0.10 0.03 0.12 -0.18 0.10 11 6 0.05 0.00 0.14 0.01 0.00 0.00 0.01 0.00 0.00 12 6 -0.05 0.00 -0.14 0.01 0.00 0.00 -0.01 0.00 0.00 13 1 0.03 0.45 -0.15 -0.03 -0.01 0.01 -0.01 0.00 0.00 14 1 -0.13 -0.47 -0.10 -0.04 -0.01 0.02 -0.05 -0.02 0.02 15 1 0.13 -0.47 0.10 -0.04 0.01 0.02 0.05 -0.02 -0.02 16 1 -0.03 0.45 0.15 -0.03 0.01 0.01 0.01 0.00 0.00 25 26 27 A A A Frequencies -- 1353.6806 1370.8410 1393.0615 Red. masses -- 1.1968 1.2483 1.1026 Frc consts -- 1.2922 1.3821 1.2607 IR Inten -- 0.0221 0.4074 0.7270 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.04 0.04 0.00 0.04 -0.02 -0.02 -0.03 2 6 0.04 -0.02 0.04 -0.05 0.05 -0.05 -0.03 -0.03 -0.03 3 6 0.04 0.02 0.04 -0.05 -0.05 -0.05 0.03 -0.03 0.03 4 6 -0.02 0.02 -0.04 0.04 0.00 0.04 0.02 -0.02 0.03 5 1 -0.10 -0.03 -0.11 0.08 0.04 0.22 0.22 0.03 0.40 6 1 -0.16 -0.19 -0.06 0.15 0.36 0.14 0.13 0.40 0.10 7 1 0.09 0.13 0.10 -0.14 -0.18 -0.13 0.03 0.13 0.03 8 1 0.09 -0.13 0.10 -0.14 0.18 -0.13 -0.03 0.13 -0.03 9 1 -0.10 0.03 -0.11 0.08 -0.04 0.22 -0.22 0.03 -0.40 10 1 -0.16 0.19 -0.06 0.15 -0.36 0.14 -0.13 0.40 -0.10 11 6 -0.01 0.06 0.00 0.01 0.02 -0.01 0.00 -0.03 0.00 12 6 -0.01 -0.06 0.00 0.01 -0.02 -0.01 0.00 -0.03 0.00 13 1 -0.07 0.38 -0.17 -0.11 0.26 -0.12 -0.07 0.16 -0.09 14 1 0.08 0.39 0.16 -0.02 0.25 0.17 0.02 0.17 0.12 15 1 0.08 -0.39 0.16 -0.02 -0.25 0.17 -0.02 0.17 -0.12 16 1 -0.07 -0.38 -0.17 -0.11 -0.26 -0.12 0.07 0.16 0.09 28 29 30 A A A Frequencies -- 1395.6029 1484.0749 1540.6219 Red. masses -- 1.1157 1.8386 3.7963 Frc consts -- 1.2803 2.3859 5.3089 IR Inten -- 0.2971 0.9727 3.6758 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.08 0.08 0.11 0.06 -0.04 -0.01 2 6 -0.01 -0.01 -0.02 -0.06 0.07 -0.05 0.01 0.20 0.01 3 6 0.01 -0.01 0.02 -0.06 -0.07 -0.05 0.01 -0.20 0.01 4 6 0.01 -0.01 0.01 0.08 -0.08 0.11 0.06 0.04 -0.01 5 1 0.10 0.01 0.17 -0.20 0.03 -0.43 -0.21 0.00 -0.09 6 1 0.08 0.17 0.04 -0.03 -0.42 -0.07 -0.19 0.02 0.08 7 1 0.02 0.06 0.02 -0.09 -0.07 -0.12 -0.12 -0.05 -0.06 8 1 -0.02 0.06 -0.02 -0.09 0.07 -0.12 -0.12 0.05 -0.05 9 1 -0.10 0.01 -0.17 -0.20 -0.03 -0.43 -0.21 0.00 -0.09 10 1 -0.08 0.17 -0.04 -0.03 0.42 -0.07 -0.19 -0.02 0.08 11 6 -0.01 0.06 0.00 0.02 -0.05 -0.01 -0.06 0.28 0.02 12 6 0.01 0.06 0.00 0.02 0.05 -0.01 -0.06 -0.28 0.02 13 1 0.16 -0.37 0.22 -0.08 0.04 -0.04 0.28 -0.12 0.18 14 1 -0.03 -0.36 -0.27 -0.05 0.04 0.10 0.08 -0.11 -0.33 15 1 0.03 -0.36 0.27 -0.05 -0.04 0.10 0.08 0.11 -0.33 16 1 -0.16 -0.37 -0.22 -0.08 -0.04 -0.04 0.28 0.12 0.18 31 32 33 A A A Frequencies -- 1689.7093 1720.4378 3144.6749 Red. masses -- 6.6525 8.8678 1.0978 Frc consts -- 11.1907 15.4647 6.3964 IR Inten -- 3.8892 0.0631 0.0031 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 -0.19 -0.20 -0.09 -0.15 -0.12 0.00 0.01 -0.01 2 6 0.23 0.21 0.22 0.13 0.43 0.12 0.00 0.00 0.00 3 6 -0.23 0.21 -0.22 0.13 -0.43 0.12 0.00 0.00 0.00 4 6 0.19 -0.19 0.20 -0.09 0.15 -0.12 0.00 0.01 0.01 5 1 0.04 -0.16 0.16 -0.08 -0.10 -0.03 -0.01 -0.09 0.01 6 1 -0.06 0.21 -0.09 -0.12 0.18 0.01 0.05 -0.06 0.17 7 1 -0.05 -0.36 0.01 -0.07 0.00 0.01 -0.05 0.04 -0.06 8 1 0.05 -0.36 -0.01 -0.07 0.00 0.01 0.05 0.04 0.06 9 1 -0.04 -0.16 -0.16 -0.08 0.10 -0.03 0.01 -0.08 -0.01 10 1 0.06 0.21 0.09 -0.12 -0.18 0.01 -0.05 -0.06 -0.16 11 6 0.01 0.01 -0.01 -0.02 -0.31 0.01 -0.02 0.00 -0.06 12 6 -0.01 0.01 0.01 -0.02 0.31 0.01 0.02 0.00 0.06 13 1 -0.01 -0.01 0.01 -0.03 0.03 -0.18 0.06 0.24 0.38 14 1 -0.05 -0.02 0.02 0.13 0.03 0.14 0.24 -0.26 0.34 15 1 0.05 -0.02 -0.02 0.13 -0.03 0.14 -0.25 -0.26 -0.34 16 1 0.01 -0.01 -0.01 -0.03 -0.03 -0.18 -0.06 0.24 -0.38 34 35 36 A A A Frequencies -- 3149.2305 3150.6909 3174.2109 Red. masses -- 1.0938 1.0914 1.1086 Frc consts -- 6.3913 6.3834 6.5811 IR Inten -- 3.0272 0.7820 7.6346 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.04 -0.01 0.03 -0.04 0.00 0.00 0.00 2 6 0.01 -0.01 0.01 0.01 -0.01 0.02 0.00 0.00 0.00 3 6 0.01 0.01 0.01 -0.01 -0.01 -0.02 0.00 0.00 0.00 4 6 -0.01 -0.04 -0.04 0.01 0.03 0.04 0.00 0.00 0.00 5 1 -0.04 -0.31 0.02 -0.04 -0.27 0.02 0.01 0.05 -0.01 6 1 0.16 -0.18 0.53 0.14 -0.15 0.45 0.00 0.00 -0.02 7 1 -0.14 0.13 -0.18 -0.19 0.17 -0.24 0.03 -0.03 0.04 8 1 -0.14 -0.13 -0.18 0.19 0.17 0.24 0.04 0.03 0.05 9 1 -0.04 0.30 0.02 0.04 -0.28 -0.02 0.01 -0.05 -0.01 10 1 0.16 0.18 0.52 -0.14 -0.16 -0.46 0.00 0.00 -0.01 11 6 0.00 0.00 0.00 0.01 0.00 0.02 0.03 -0.01 0.06 12 6 0.00 0.00 0.00 -0.01 0.00 -0.02 0.03 0.01 0.06 13 1 0.00 -0.02 -0.02 -0.02 -0.08 -0.12 -0.05 -0.22 -0.33 14 1 -0.02 0.03 -0.04 -0.08 0.08 -0.11 -0.28 0.30 -0.40 15 1 -0.02 -0.03 -0.03 0.08 0.08 0.11 -0.28 -0.30 -0.40 16 1 0.00 0.02 -0.02 0.02 -0.08 0.12 -0.05 0.22 -0.33 37 38 39 A A A Frequencies -- 3174.6049 3183.4682 3187.2624 Red. masses -- 1.0851 1.0858 1.0507 Frc consts -- 6.4431 6.4836 6.2886 IR Inten -- 12.3926 42.1848 18.2949 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.02 0.00 0.02 -0.02 0.00 0.00 0.00 2 6 -0.03 0.02 -0.03 -0.03 0.02 -0.04 0.00 0.00 0.00 3 6 0.03 0.02 0.03 -0.03 -0.02 -0.04 0.00 0.00 0.00 4 6 0.01 0.02 0.02 0.00 -0.02 -0.02 0.00 0.00 0.00 5 1 -0.03 -0.21 0.02 -0.01 -0.09 0.00 -0.01 -0.07 0.01 6 1 0.08 -0.08 0.25 0.07 -0.07 0.22 -0.02 0.03 -0.06 7 1 0.33 -0.29 0.42 0.35 -0.31 0.45 -0.04 0.04 -0.06 8 1 -0.33 -0.29 -0.42 0.35 0.31 0.45 -0.04 -0.04 -0.06 9 1 0.03 -0.21 -0.02 -0.01 0.09 0.00 -0.01 0.07 0.01 10 1 -0.08 -0.08 -0.26 0.07 0.07 0.22 -0.02 -0.03 -0.06 11 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.04 0.02 12 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 0.02 13 1 0.00 -0.02 -0.03 -0.01 -0.02 -0.04 -0.09 -0.28 -0.49 14 1 0.00 0.01 -0.01 0.05 -0.05 0.07 0.19 -0.18 0.29 15 1 0.00 0.00 0.00 0.05 0.05 0.07 0.19 0.18 0.29 16 1 0.00 -0.01 0.02 -0.01 0.02 -0.04 -0.09 0.28 -0.49 40 41 42 A A A Frequencies -- 3195.9252 3197.8760 3198.5867 Red. masses -- 1.0517 1.0549 1.0504 Frc consts -- 6.3293 6.3560 6.3320 IR Inten -- 2.2197 4.4359 40.6223 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.02 -0.01 -0.04 -0.02 -0.01 -0.02 -0.01 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 0.00 0.00 0.00 4 6 0.01 -0.03 0.02 -0.01 0.04 -0.02 0.01 -0.02 0.01 5 1 0.05 0.46 -0.07 0.07 0.61 -0.09 0.04 0.36 -0.05 6 1 0.07 -0.11 0.25 0.08 -0.13 0.29 0.06 -0.09 0.21 7 1 0.01 -0.01 0.02 -0.02 0.02 -0.03 0.02 -0.02 0.03 8 1 -0.01 -0.01 -0.02 -0.02 -0.02 -0.03 -0.02 -0.02 -0.03 9 1 -0.05 0.46 0.07 0.06 -0.60 -0.09 -0.04 0.38 0.05 10 1 -0.07 -0.11 -0.25 0.08 0.12 0.29 -0.06 -0.09 -0.22 11 6 -0.01 0.03 0.01 0.00 0.01 0.00 0.01 -0.03 0.00 12 6 0.01 0.03 -0.01 0.00 -0.01 0.00 -0.01 -0.03 0.00 13 1 -0.05 -0.16 -0.29 -0.01 -0.02 -0.05 0.06 0.19 0.35 14 1 0.14 -0.14 0.21 0.04 -0.03 0.05 -0.19 0.18 -0.27 15 1 -0.14 -0.14 -0.21 0.05 0.04 0.06 0.18 0.18 0.27 16 1 0.05 -0.16 0.29 -0.01 0.03 -0.06 -0.06 0.19 -0.34 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 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: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 412.36649 467.76978 735.40431 X 0.99964 0.00017 0.02692 Y -0.00017 1.00000 -0.00001 Z -0.02692 0.00001 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21004 0.18516 0.11778 Rotational constants (GHZ): 4.37655 3.85818 2.45408 1 imaginary frequencies ignored. Zero-point vibrational energy 371822.5 (Joules/Mol) 88.86770 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.73 354.89 391.84 560.52 607.32 (Kelvin) 727.87 905.88 986.12 1049.59 1175.10 1260.84 1318.05 1328.28 1350.10 1416.25 1427.98 1505.47 1566.11 1583.49 1584.23 1684.26 1738.50 1824.38 1947.64 1972.33 2004.30 2007.96 2135.25 2216.61 2431.11 2475.32 4524.48 4531.03 4533.14 4566.98 4567.54 4580.29 4585.75 4598.22 4601.02 4602.05 Zero-point correction= 0.141620 (Hartree/Particle) Thermal correction to Energy= 0.147797 Thermal correction to Enthalpy= 0.148741 Thermal correction to Gibbs Free Energy= 0.112359 Sum of electronic and zero-point Energies= 0.253274 Sum of electronic and thermal Energies= 0.259452 Sum of electronic and thermal Enthalpies= 0.260396 Sum of electronic and thermal Free Energies= 0.224014 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.744 23.887 76.573 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.967 17.925 10.991 Vibration 1 0.617 1.906 2.709 Vibration 2 0.661 1.768 1.754 Vibration 3 0.675 1.724 1.581 Vibration 4 0.758 1.492 1.002 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.644 Q Log10(Q) Ln(Q) Total Bot 0.208242D-51 -51.681431 -119.000893 Total V=0 0.287718D+14 13.458967 30.990416 Vib (Bot) 0.528450D-64 -64.276996 -148.003253 Vib (Bot) 1 0.137899D+01 0.139561 0.321350 Vib (Bot) 2 0.792510D+00 -0.100995 -0.232550 Vib (Bot) 3 0.708773D+00 -0.149493 -0.344220 Vib (Bot) 4 0.460974D+00 -0.336324 -0.774414 Vib (Bot) 5 0.415305D+00 -0.381632 -0.878741 Vib (Bot) 6 0.323172D+00 -0.490566 -1.129570 Vib (V=0) 0.730133D+01 0.863402 1.988057 Vib (V=0) 1 0.196684D+01 0.293768 0.676426 Vib (V=0) 2 0.143705D+01 0.157473 0.362596 Vib (V=0) 3 0.136739D+01 0.135891 0.312901 Vib (V=0) 4 0.118007D+01 0.071908 0.165575 Vib (V=0) 5 0.114998D+01 0.060692 0.139748 Vib (V=0) 6 0.109535D+01 0.039552 0.091073 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134824D+06 5.129767 11.811726 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028652 -0.000014621 0.000001310 2 6 0.000001218 0.000037969 -0.000021311 3 6 0.000003616 -0.000032688 -0.000021948 4 6 -0.000044096 0.000006085 -0.000006239 5 1 0.000002249 -0.000002736 0.000001427 6 1 -0.000009386 0.000006592 0.000001365 7 1 0.000003972 0.000000882 0.000002052 8 1 0.000004237 -0.000001042 0.000002272 9 1 0.000007548 0.000005645 0.000005825 10 1 -0.000011028 -0.000006295 -0.000001089 11 6 0.000035514 0.000045345 0.000016129 12 6 0.000012712 -0.000044681 0.000012209 13 1 0.000009061 0.000000933 -0.000003525 14 1 0.000000063 0.000001127 0.000006670 15 1 0.000002855 0.000000036 0.000007687 16 1 0.000010116 -0.000002550 -0.000002834 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045345 RMS 0.000016586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. 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 --- -0.35529 0.00160 0.00704 0.00978 0.01280 Eigenvalues --- 0.01392 0.02327 0.02439 0.02671 0.03142 Eigenvalues --- 0.03318 0.03540 0.03706 0.04009 0.05434 Eigenvalues --- 0.06451 0.06515 0.07123 0.08943 0.10267 Eigenvalues --- 0.11183 0.12472 0.13680 0.15351 0.15544 Eigenvalues --- 0.16690 0.19387 0.25936 0.29740 0.34690 Eigenvalues --- 0.44192 0.57246 0.59249 0.72315 0.76315 Eigenvalues --- 0.84051 0.85905 0.88517 1.11393 1.18745 Eigenvalues --- 1.39587 1.41830 Eigenvalue 1 is -3.55D-01 should be greater than 0.000000 Eigenvector: X1 X4 X11 X12 Y12 1 0.43584 0.43578 -0.43217 -0.43216 0.17235 Y11 Z12 Z11 Z1 Z4 1 -0.17190 -0.16962 -0.16949 0.12855 0.12839 Angle between quadratic step and forces= 73.54 degrees. Linear search not attempted -- first point. TrRot= -0.000019 0.000002 -0.000017 0.000001 0.000007 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.72372 -0.00003 0.00000 0.00005 0.00004 0.72376 Y1 -2.67268 -0.00001 0.00000 -0.00013 -0.00012 -2.67280 Z1 0.96814 0.00000 0.00000 -0.00011 -0.00013 0.96800 X2 2.37130 0.00000 0.00000 -0.00013 -0.00015 2.37114 Y2 -1.32151 0.00004 0.00000 0.00011 0.00011 -1.32140 Z2 -0.54152 -0.00002 0.00000 -0.00026 -0.00029 -0.54181 X3 2.37251 0.00000 0.00000 -0.00020 -0.00023 2.37229 Y3 1.31933 -0.00003 0.00000 0.00000 0.00001 1.31934 Z3 -0.54175 -0.00002 0.00000 -0.00008 -0.00011 -0.54187 X4 0.72645 -0.00004 0.00000 -0.00035 -0.00037 0.72608 Y4 2.67234 0.00001 0.00000 -0.00013 -0.00012 2.67222 Z4 0.96786 -0.00001 0.00000 0.00007 0.00004 0.96790 X5 0.51199 0.00000 0.00000 0.00040 0.00040 0.51238 Y5 -4.72093 0.00000 0.00000 -0.00018 -0.00018 -4.72111 Z5 0.69968 0.00000 0.00000 0.00000 -0.00002 0.69966 X6 0.16823 -0.00001 0.00000 -0.00008 -0.00008 0.16815 Y6 -1.97913 0.00001 0.00000 -0.00007 -0.00007 -1.97919 Z6 2.84893 0.00000 0.00000 -0.00016 -0.00018 2.84875 X7 3.48193 0.00000 0.00000 -0.00008 -0.00011 3.48182 Y7 -2.31230 0.00000 0.00000 0.00021 0.00021 -2.31208 Z7 -1.99765 0.00000 0.00000 -0.00029 -0.00033 -1.99798 X8 3.48392 0.00000 0.00000 -0.00007 -0.00010 3.48382 Y8 2.30881 0.00000 0.00000 0.00018 0.00019 2.30900 Z8 -1.99818 0.00000 0.00000 0.00016 0.00011 -1.99807 X9 0.51626 0.00001 0.00000 0.00023 0.00021 0.51647 Y9 4.72066 0.00001 0.00000 0.00004 0.00004 4.72071 Z9 0.69880 0.00001 0.00000 0.00071 0.00069 0.69948 X10 0.17047 -0.00001 0.00000 -0.00061 -0.00061 0.16987 Y10 1.97969 -0.00001 0.00000 -0.00052 -0.00052 1.97917 Z10 2.84883 0.00000 0.00000 -0.00014 -0.00016 2.84867 X11 -2.75106 0.00004 0.00000 0.00033 0.00031 -2.75076 Y11 1.30776 0.00005 0.00000 0.00017 0.00017 1.30793 Z11 -0.47605 0.00002 0.00000 -0.00019 -0.00019 -0.47624 X12 -2.75188 0.00001 0.00000 0.00001 -0.00001 -2.75189 Y12 -1.30556 -0.00004 0.00000 0.00001 0.00000 -1.30555 Z12 -0.47652 0.00001 0.00000 0.00033 0.00033 -0.47619 X13 -2.45781 0.00001 0.00000 0.00069 0.00065 -2.45716 Y13 2.34729 0.00000 0.00000 -0.00032 -0.00032 2.34697 Z13 -2.25129 0.00000 0.00000 -0.00043 -0.00043 -2.25172 X14 -3.78002 0.00000 0.00000 0.00006 0.00004 -3.77998 Y14 2.34709 0.00000 0.00000 0.00050 0.00050 2.34759 Z14 1.00167 0.00001 0.00000 -0.00059 -0.00058 1.00110 X15 -3.78207 0.00000 0.00000 0.00006 0.00005 -3.78201 Y15 -2.34474 0.00000 0.00000 0.00047 0.00047 -2.34427 Z15 1.00048 0.00001 0.00000 0.00069 0.00070 1.00119 X16 -2.45915 0.00001 0.00000 -0.00001 -0.00004 -2.45919 Y16 -2.34454 0.00000 0.00000 -0.00038 -0.00038 -2.34492 Z16 -2.25217 0.00000 0.00000 0.00054 0.00054 -2.25163 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000702 0.001800 YES RMS Displacement 0.000314 0.001200 YES Predicted change in Energy=-5.331683D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-285|Freq|RAM1|ZDO|C6H10|MKN112|09-Nov-2015| 0||# freq ram1 geom=connectivity pop=full gfprint||Title Card Required ||0,1|C,0.3829785,-1.41431888,0.51231713|C,1.25483703,-0.69931492,-0.2 8656155|C,1.25547998,0.69815901,-0.28668386|C,0.38441868,1.4141405,0.5 1216944|H,0.2709318,-2.49821114,0.37025534|H,0.08902378,-1.04730786,1. 50758884|H,1.84255707,-1.22361469,-1.05711188|H,1.84361357,1.22176847, -1.05739209|H,0.27319175,2.49806827,0.36978732|H,0.09021088,1.04760556 ,1.50753745|C,-1.45580055,0.69203742,-0.25191694|C,-1.45623062,-0.6908 7141,-0.25216276|H,-1.3006167,1.24213273,-1.19133125|H,-2.00030169,1.2 4202823,0.53006242|H,-2.00138288,-1.2407818,0.52943366|H,-1.30132567,- 1.24067814,-1.19179845||Version=EM64W-G09RevD.01|State=1-A|HF=0.111654 7|RMSD=6.338e-009|RMSF=1.659e-005|ZeroPoint=0.1416197|Thermal=0.147797 2|Dipole=-0.2149475,0.0000375,0.0497083|DipoleDeriv=-0.0035662,0.02859 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13,-0.00000667,-0.00000286,-0.00000004,-0.00000769,-0.00001012,0.00000 255,0.00000283|||@ Not by the face shall a man be known, but by the mask. -- Karen Blixen Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 09 15:31:12 2015.