Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7204. 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 31-Oct-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\Computat ionalTS\Exercise1\Product\CHMO.chk Default route: MaxDisk=10GB ---------------------------------------------- # freq rpm6 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=3900000,71=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 0.66651 1.33066 -0.00013 C -0.66655 1.33064 -0.00018 C -1.51068 0.09966 0.00025 C -0.76881 -1.24508 -0.00009 C 0.76884 -1.24505 -0.0002 C 1.51068 0.09969 0.00029 H 1.23163 2.2634 -0.00036 H -1.23169 2.26337 -0.00046 H -2.1844 0.13878 0.88433 H -1.11053 -1.82646 0.88073 H 1.1107 -1.8266 0.88047 H 2.18533 0.13884 -0.88308 H -2.18528 0.13871 -0.88315 H -1.11064 -1.82607 -0.88113 H 1.11058 -1.82589 -0.88139 H 2.18435 0.13879 0.8844 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 0.666510 1.330658 -0.000132 2 6 0 -0.666548 1.330638 -0.000176 3 6 0 -1.510683 0.099657 0.000252 4 6 0 -0.768805 -1.245076 -0.000091 5 6 0 0.768841 -1.245050 -0.000201 6 6 0 1.510677 0.099694 0.000290 7 1 0 1.231632 2.263400 -0.000363 8 1 0 -1.231693 2.263369 -0.000462 9 1 0 -2.184399 0.138778 0.884330 10 1 0 -1.110527 -1.826460 0.880732 11 1 0 1.110699 -1.826601 0.880465 12 1 0 2.185325 0.138837 -0.883076 13 1 0 -2.185281 0.138712 -0.883150 14 1 0 -1.110637 -1.826071 -0.881133 15 1 0 1.110575 -1.825887 -0.881392 16 1 0 2.184350 0.138789 0.884402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333058 0.000000 3 C 2.501106 1.492608 0.000000 4 C 2.948650 2.577743 1.535803 0.000000 5 C 2.577740 2.948645 2.646595 1.537646 0.000000 6 C 1.492612 2.501106 3.021360 2.646591 1.535792 7 H 1.090583 2.114978 3.493147 4.038707 3.538841 8 H 2.114976 1.090585 2.181625 3.538849 4.038705 9 H 3.214115 2.122911 1.112213 2.168216 3.379201 10 H 3.728428 3.307625 2.155295 1.109338 2.155482 11 H 3.307724 3.728578 3.369998 2.155478 1.109343 12 H 2.122929 3.214511 3.800300 3.379610 2.168188 13 H 3.214525 2.122941 1.112208 2.168194 3.379531 14 H 3.728183 3.307282 2.155297 1.109342 2.155473 15 H 3.307203 3.728050 3.369868 2.155482 1.109347 16 H 2.122920 3.214125 3.799542 3.379132 2.168225 6 7 8 9 10 6 C 0.000000 7 H 2.181626 0.000000 8 H 3.493148 2.463325 0.000000 9 H 3.799558 4.118977 2.490862 0.000000 10 H 3.369860 4.794684 4.185437 2.239503 0.000000 11 H 2.155296 4.185522 4.794861 3.836717 2.221226 12 H 1.112213 2.490478 4.119303 4.713620 4.223275 13 H 3.800276 4.119333 2.490509 1.767480 2.851013 14 H 3.369980 4.794346 4.184944 2.851395 1.761865 15 H 2.155297 4.184870 4.794191 4.223096 2.835203 16 H 1.112213 2.490874 4.119002 4.368749 3.836461 11 12 13 14 15 11 H 0.000000 12 H 2.850937 0.000000 13 H 4.223302 4.370606 0.000000 14 H 2.835059 3.837217 2.239472 0.000000 15 H 1.761857 2.239471 3.836967 2.221212 0.000000 16 H 2.239531 1.767478 4.713588 4.223118 2.851486 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 0.666511 1.330658 -0.000132 2 6 0 -0.666547 1.330639 -0.000176 3 6 0 -1.510683 0.099658 0.000252 4 6 0 -0.768806 -1.245075 -0.000091 5 6 0 0.768840 -1.245050 -0.000201 6 6 0 1.510677 0.099693 0.000290 7 1 0 1.231634 2.263399 -0.000363 8 1 0 -1.231691 2.263370 -0.000462 9 1 0 -2.184399 0.138780 0.884330 10 1 0 -1.110528 -1.826459 0.880732 11 1 0 1.110698 -1.826602 0.880465 12 1 0 2.185325 0.138835 -0.883076 13 1 0 -2.185281 0.138714 -0.883150 14 1 0 -1.110638 -1.826070 -0.881133 15 1 0 1.110574 -1.825888 -0.881392 16 1 0 2.184350 0.138787 0.884402 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5941774 4.4656383 2.3994700 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.259523699147 2.514578438258 -0.000249649255 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.259590840137 2.514542817642 -0.000332797204 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -2.854776816763 0.188327229445 0.000476005580 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.452832765698 -2.352851072238 -0.000172170483 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 1.452897063671 -2.352804446901 -0.000380040358 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 2.854766132150 0.188392222177 0.000547815174 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 2.327451031900 4.277204449314 -0.000686175991 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -2.327558594439 4.277149884914 -0.000873258878 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -4.127915484309 0.262256304164 1.671141305690 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -2.098594707381 -3.451507053010 1.664342071064 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 29 - 29 2.098914111632 -3.451777126698 1.663837514186 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 4.129666152082 0.262360672003 -1.668771999929 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 31 - 31 -4.129582222866 0.262131583678 -1.668911839663 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 -2.098802576622 -3.450771949365 -1.665100262053 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 33 - 33 2.098679786756 -3.450427862036 -1.665589701121 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 4.127823669024 0.262269966738 1.671277365971 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-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 145.3809184551 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=895192. 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(RPM6) = 0.277843217546E-02 A.U. after 12 cycles NFock= 11 Conv=0.21D-08 -V/T= 1.0001 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=2.71D-01 Max=3.49D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.68D-02 Max=2.32D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=7.37D-03 Max=5.26D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.59D-04 Max=7.47D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.09D-04 Max=5.48D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.86D-05 Max=1.21D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 47 RMS=2.25D-06 Max=1.30D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=2.79D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 1 RMS=3.16D-08 Max=1.68D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.87D-09 Max=1.28D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 42.95 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 -- -1.06309 -0.95793 -0.95144 -0.79785 -0.76841 Alpha occ. eigenvalues -- -0.60945 -0.59936 -0.59497 -0.52380 -0.52045 Alpha occ. eigenvalues -- -0.48198 -0.47429 -0.46810 -0.41905 -0.40551 Alpha occ. eigenvalues -- -0.40052 -0.34290 Alpha virt. eigenvalues -- 0.05768 0.14968 0.15526 0.17291 0.17306 Alpha virt. eigenvalues -- 0.18925 0.19554 0.20799 0.22093 0.22308 Alpha virt. eigenvalues -- 0.22941 0.23367 0.23849 0.23863 0.24171 Alpha virt. eigenvalues -- 0.24272 0.24715 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.06309 -0.95793 -0.95144 -0.79785 -0.76841 1 1 C 1S 0.35072 -0.20000 0.43797 -0.19653 -0.28104 2 1PX -0.06227 -0.16200 -0.13148 0.23233 -0.20988 3 1PY -0.08897 0.07881 0.04966 -0.17550 -0.01222 4 1PZ 0.00002 -0.00003 0.00000 0.00008 -0.00002 5 2 C 1S 0.35072 0.20000 0.43797 -0.19652 0.28104 6 1PX 0.06228 -0.16200 0.13147 -0.23233 -0.20987 7 1PY -0.08897 -0.07881 0.04967 -0.17551 0.01222 8 1PZ 0.00003 0.00003 0.00001 0.00007 0.00001 9 3 C 1S 0.35457 0.46642 0.01962 0.36971 0.06024 10 1PX 0.08805 -0.01385 0.02387 -0.13930 -0.00621 11 1PY -0.00777 -0.00435 0.18658 0.01873 0.29590 12 1PZ -0.00003 -0.00002 0.00000 0.00006 -0.00001 13 4 C 1S 0.36348 0.23573 -0.37737 -0.19352 -0.34719 14 1PX 0.04188 -0.14755 -0.06963 -0.16669 0.18860 15 1PY 0.06842 0.07766 0.06974 0.17318 0.05457 16 1PZ 0.00001 0.00002 0.00001 0.00008 -0.00002 17 5 C 1S 0.36348 -0.23573 -0.37737 -0.19351 0.34720 18 1PX -0.04188 -0.14755 0.06963 0.16669 0.18860 19 1PY 0.06842 -0.07767 0.06974 0.17318 -0.05457 20 1PZ 0.00002 -0.00002 0.00000 0.00008 -0.00002 21 6 C 1S 0.35457 -0.46642 0.01961 0.36970 -0.06025 22 1PX -0.08805 -0.01385 -0.02387 0.13930 -0.00621 23 1PY -0.00777 0.00435 0.18658 0.01873 -0.29591 24 1PZ -0.00004 0.00002 0.00000 0.00007 -0.00003 25 7 H 1S 0.11436 -0.10059 0.18895 -0.10472 -0.19901 26 8 H 1S 0.11436 0.10059 0.18895 -0.10472 0.19901 27 9 H 1S 0.13730 0.21468 0.00404 0.21232 0.03366 28 10 H 1S 0.14550 0.10981 -0.18001 -0.10909 -0.20571 29 11 H 1S 0.14550 -0.10981 -0.18002 -0.10910 0.20571 30 12 H 1S 0.13729 -0.21470 0.00403 0.21232 -0.03366 31 13 H 1S 0.13729 0.21470 0.00403 0.21233 0.03366 32 14 H 1S 0.14551 0.10981 -0.18000 -0.10912 -0.20570 33 15 H 1S 0.14551 -0.10981 -0.18000 -0.10911 0.20570 34 16 H 1S 0.13730 -0.21467 0.00404 0.21232 -0.03367 6 7 8 9 10 O O O O O Eigenvalues -- -0.60945 -0.59936 -0.59497 -0.52380 -0.52045 1 1 C 1S 0.00626 -0.27081 0.00040 0.00013 0.01570 2 1PX 0.19928 -0.16981 0.00021 0.00032 0.40400 3 1PY 0.37835 -0.15032 0.00047 -0.00001 -0.14053 4 1PZ -0.00015 0.00030 0.15486 0.08941 0.00014 5 2 C 1S 0.00624 0.27081 -0.00040 -0.00010 0.01570 6 1PX -0.19928 -0.16983 0.00028 -0.00021 -0.40400 7 1PY 0.37833 0.15035 0.00001 -0.00020 -0.14055 8 1PZ -0.00017 0.00013 0.15486 -0.08941 0.00024 9 3 C 1S -0.00875 -0.21157 0.00029 0.00007 -0.01072 10 1PX -0.31820 0.21668 -0.00040 -0.00021 0.08779 11 1PY 0.01877 0.06780 -0.00012 0.00023 0.37888 12 1PZ -0.00012 0.00020 0.33402 -0.47208 0.00043 13 4 C 1S -0.00730 0.20522 -0.00031 -0.00008 0.01948 14 1PX -0.12703 -0.07306 0.00014 0.00029 0.37152 15 1PY -0.24697 -0.16348 0.00003 0.00005 -0.13157 16 1PZ -0.00017 0.00051 0.43237 -0.26563 0.00009 17 5 C 1S -0.00728 -0.20522 0.00031 0.00010 0.01948 18 1PX 0.12705 -0.07306 0.00014 -0.00027 -0.37152 19 1PY -0.24698 0.16346 -0.00049 -0.00027 -0.13159 20 1PZ -0.00018 0.00081 0.43236 0.26564 -0.00027 21 6 C 1S -0.00877 0.21157 -0.00033 -0.00007 -0.01072 22 1PX 0.31819 0.21671 -0.00027 -0.00034 -0.08778 23 1PY 0.01878 -0.06779 0.00003 0.00028 0.37888 24 1PZ -0.00011 0.00079 0.33401 0.47209 -0.00022 25 7 H 1S 0.28423 -0.28179 0.00052 0.00017 0.07844 26 8 H 1S 0.28420 0.28181 -0.00032 -0.00008 0.07844 27 9 H 1S 0.12746 -0.18521 0.18066 -0.27398 -0.03457 28 10 H 1S 0.11150 0.16851 0.23697 -0.15570 -0.02352 29 11 H 1S 0.11155 -0.16780 0.23745 0.15565 -0.02375 30 12 H 1S 0.12775 0.18503 -0.18048 -0.27408 -0.03473 31 13 H 1S 0.12776 -0.18554 -0.17993 0.27404 -0.03513 32 14 H 1S 0.11164 0.16791 -0.23739 0.15549 -0.02370 33 15 H 1S 0.11163 -0.16861 -0.23689 -0.15555 -0.02346 34 16 H 1S 0.12744 0.18575 0.18010 0.27394 -0.03495 11 12 13 14 15 O O O O O Eigenvalues -- -0.48198 -0.47429 -0.46810 -0.41905 -0.40551 1 1 C 1S -0.05873 -0.00015 -0.04946 0.03625 0.00913 2 1PX 0.18613 0.00006 -0.01048 0.29625 -0.01744 3 1PY 0.28665 0.00068 0.28643 -0.06409 0.33565 4 1PZ -0.00057 0.30145 -0.00011 0.00017 -0.00025 5 2 C 1S -0.05874 -0.00012 0.04945 0.03624 -0.00913 6 1PX -0.18614 -0.00009 -0.01048 -0.29625 -0.01739 7 1PY 0.28667 0.00061 -0.28639 -0.06415 -0.33565 8 1PZ -0.00059 0.30146 0.00002 0.00014 0.00030 9 3 C 1S 0.01855 0.00004 0.10230 -0.00625 -0.00314 10 1PX 0.11414 0.00020 0.47165 0.32581 -0.00250 11 1PY -0.23658 -0.00045 -0.02633 -0.00479 0.40446 12 1PZ -0.00053 0.35188 -0.00018 0.00000 0.00057 13 4 C 1S 0.09761 0.00015 0.04448 -0.01450 -0.00264 14 1PX 0.18338 0.00024 -0.00577 -0.45802 0.04496 15 1PY 0.40245 0.00070 0.28230 0.00780 -0.34223 16 1PZ 0.00058 -0.33188 0.00001 0.00000 -0.00118 17 5 C 1S 0.09761 0.00013 -0.04447 -0.01450 0.00264 18 1PX -0.18339 -0.00030 -0.00577 0.45802 0.04489 19 1PY 0.40249 0.00061 -0.28224 0.00786 0.34221 20 1PZ 0.00060 -0.33186 0.00008 -0.00006 0.00117 21 6 C 1S 0.01856 0.00001 -0.10229 -0.00625 0.00314 22 1PX -0.11420 -0.00003 0.47163 -0.32581 -0.00244 23 1PY -0.23659 -0.00043 0.02630 -0.00486 -0.40446 24 1PZ -0.00051 0.35187 0.00007 0.00005 -0.00060 25 7 H 1S 0.23125 0.00034 0.16454 0.11082 0.25594 26 8 H 1S 0.23127 0.00031 -0.16451 0.11078 -0.25596 27 9 H 1S -0.04857 0.21292 -0.16840 -0.16720 0.01175 28 10 H 1S -0.15313 -0.20579 -0.09037 0.10552 0.13789 29 11 H 1S -0.15319 -0.20573 0.09044 0.10551 -0.13795 30 12 H 1S -0.04804 -0.21284 0.16856 -0.16747 -0.01095 31 13 H 1S -0.04800 -0.21292 -0.16848 -0.16742 0.01097 32 14 H 1S -0.15374 0.20532 -0.09030 0.10556 0.13937 33 15 H 1S -0.15371 0.20536 0.09020 0.10554 -0.13934 34 16 H 1S -0.04858 0.21299 0.16831 -0.16716 -0.01173 16 17 18 19 20 O O V V V Eigenvalues -- -0.40052 -0.34290 0.05768 0.14968 0.15526 1 1 C 1S 0.00000 0.00000 0.00000 -0.06196 0.08664 2 1PX 0.00009 -0.00005 -0.00003 -0.07671 0.18462 3 1PY -0.00091 0.00016 0.00019 0.21326 -0.12024 4 1PZ -0.06034 0.61919 0.69160 -0.00009 0.00001 5 2 C 1S 0.00000 0.00000 0.00001 -0.06195 -0.08666 6 1PX 0.00004 0.00001 0.00001 0.07665 0.18463 7 1PY 0.00091 0.00019 -0.00022 0.21324 0.12030 8 1PZ 0.06033 0.61919 -0.69160 -0.00009 0.00000 9 3 C 1S -0.00001 -0.00001 0.00001 -0.07631 0.08352 10 1PX 0.00002 -0.00006 0.00001 -0.07896 0.23536 11 1PY -0.00097 -0.00005 -0.00003 0.46763 0.01313 12 1PZ 0.24618 -0.22374 0.01525 0.00001 -0.00008 13 4 C 1S 0.00002 0.00004 -0.00003 0.11694 0.13079 14 1PX -0.00012 0.00002 0.00005 -0.12368 0.56073 15 1PY 0.00086 0.00009 -0.00007 0.37168 -0.04339 16 1PZ -0.44574 0.05374 -0.00468 0.00009 -0.00005 17 5 C 1S -0.00001 0.00004 0.00004 0.11695 -0.13076 18 1PX -0.00008 -0.00001 0.00005 0.12353 0.56076 19 1PY -0.00087 0.00007 0.00007 0.37163 0.04349 20 1PZ 0.44575 0.05375 0.00468 0.00013 -0.00002 21 6 C 1S 0.00002 -0.00001 -0.00001 -0.07628 -0.08354 22 1PX -0.00003 0.00006 0.00002 0.07888 0.23539 23 1PY 0.00094 -0.00002 0.00002 0.46760 -0.01301 24 1PZ -0.24619 -0.22374 -0.01525 0.00005 0.00008 25 7 H 1S -0.00065 -0.00003 0.00000 -0.15528 -0.09728 26 8 H 1S 0.00068 -0.00001 0.00000 -0.15531 0.09725 27 9 H 1S 0.16557 -0.17418 0.10353 -0.00897 0.11646 28 10 H 1S -0.30216 0.03875 -0.00267 0.10662 0.07535 29 11 H 1S 0.30214 0.03875 0.00267 0.10666 -0.07533 30 12 H 1S 0.16551 0.17409 0.10345 -0.00897 -0.11661 31 13 H 1S -0.16554 0.17409 -0.10345 -0.00900 0.11658 32 14 H 1S 0.30155 -0.03880 0.00269 0.10661 0.07533 33 15 H 1S -0.30159 -0.03881 -0.00269 0.10660 -0.07530 34 16 H 1S -0.16561 -0.17418 -0.10352 -0.00895 -0.11644 21 22 23 24 25 V V V V V Eigenvalues -- 0.17291 0.17306 0.18925 0.19554 0.20799 1 1 C 1S -0.18072 0.14281 0.10064 -0.00007 -0.00007 2 1PX -0.14309 0.08465 0.33606 -0.00011 0.00016 3 1PY 0.33548 -0.18484 -0.14803 0.00008 0.00008 4 1PZ -0.00007 0.00013 0.00002 -0.02491 0.08730 5 2 C 1S -0.17899 -0.14497 -0.10065 -0.00005 0.00006 6 1PX 0.14205 0.08636 0.33606 -0.00003 0.00017 7 1PY 0.33324 0.18884 0.14805 0.00005 -0.00008 8 1PZ -0.00008 -0.00013 -0.00001 -0.02490 -0.08731 9 3 C 1S 0.24999 -0.06837 0.14788 0.00002 -0.00001 10 1PX 0.42747 -0.07957 0.30533 0.00017 0.00019 11 1PY 0.09593 0.47053 0.12951 0.00005 0.00005 12 1PZ -0.00027 0.00000 -0.00017 0.24348 0.38749 13 4 C 1S -0.11353 0.20033 -0.22412 0.00002 -0.00004 14 1PX 0.06118 -0.07547 -0.32357 0.00010 -0.00011 15 1PY -0.20973 0.39321 -0.18108 -0.00005 -0.00005 16 1PZ -0.00012 0.00006 -0.00001 0.36164 0.23710 17 5 C 1S -0.11111 -0.20169 0.22413 -0.00010 0.00004 18 1PX -0.06025 -0.07620 -0.32357 0.00009 -0.00015 19 1PY -0.20499 -0.39573 0.18108 -0.00023 0.00008 20 1PZ -0.00016 -0.00016 0.00024 0.36169 -0.23704 21 6 C 1S 0.24914 0.07138 -0.14788 0.00008 0.00002 22 1PX -0.42648 -0.08469 0.30533 -0.00031 0.00021 23 1PY 0.10157 -0.46938 -0.12949 0.00005 -0.00004 24 1PZ -0.00028 -0.00005 0.00026 0.24352 -0.38746 25 7 H 1S -0.08828 0.00690 -0.15722 0.00004 -0.00007 26 8 H 1S -0.08819 -0.00795 0.15722 -0.00003 0.00008 27 9 H 1S 0.08382 -0.01179 0.07006 -0.21778 -0.32014 28 10 H 1S -0.00626 0.03497 -0.02130 -0.32737 -0.20136 29 11 H 1S -0.00584 -0.03501 0.02115 -0.32742 0.20131 30 12 H 1S 0.08357 0.01284 -0.06994 0.21786 -0.32012 31 13 H 1S 0.08371 -0.01184 0.07003 0.21779 0.32015 32 14 H 1S -0.00644 0.03489 -0.02130 0.32743 0.20135 33 15 H 1S -0.00602 -0.03502 0.02145 0.32746 -0.20131 34 16 H 1S 0.08366 0.01281 -0.07014 -0.21779 0.32011 26 27 28 29 30 V V V V V Eigenvalues -- 0.22093 0.22308 0.22941 0.23367 0.23849 1 1 C 1S -0.00081 -0.21366 -0.43863 -0.00008 0.06999 2 1PX -0.00055 -0.15557 0.25434 0.00004 -0.34007 3 1PY -0.00075 -0.20410 -0.01099 -0.00022 -0.39346 4 1PZ -0.03350 0.00017 0.00002 -0.04931 0.00012 5 2 C 1S -0.00078 -0.21365 0.43863 0.00020 -0.06944 6 1PX 0.00059 0.15559 0.25434 -0.00006 -0.34058 7 1PY -0.00076 -0.20411 0.01100 0.00029 0.39366 8 1PZ -0.03350 0.00020 0.00000 0.04932 -0.00015 9 3 C 1S -0.00063 -0.18058 -0.29358 -0.00007 0.02402 10 1PX 0.00070 0.14505 0.05096 0.00003 0.20071 11 1PY 0.00013 0.03099 -0.03809 -0.00002 0.01456 12 1PZ 0.39402 -0.00157 0.00002 -0.25723 0.00014 13 4 C 1S -0.00061 -0.16823 0.02404 0.00004 0.00895 14 1PX 0.00022 0.06633 -0.04702 0.00002 -0.03274 15 1PY 0.00057 0.14417 0.09176 -0.00016 -0.11159 16 1PZ -0.26310 0.00102 -0.00017 0.41777 -0.00020 17 5 C 1S -0.00061 -0.16824 -0.02405 -0.00005 -0.00925 18 1PX -0.00023 -0.06633 -0.04702 -0.00005 -0.03289 19 1PY 0.00063 0.14417 -0.09176 0.00020 0.11178 20 1PZ -0.26314 0.00094 0.00019 -0.41774 0.00021 21 6 C 1S -0.00063 -0.18057 0.29358 0.00010 -0.02466 22 1PX -0.00071 -0.14506 0.05096 0.00005 0.20037 23 1PY 0.00011 0.03098 0.03809 -0.00006 -0.01492 24 1PZ 0.39405 -0.00150 -0.00003 0.25720 -0.00012 25 7 H 1S 0.00142 0.38350 0.21538 0.00020 0.38512 26 8 H 1S 0.00143 0.38351 -0.21538 -0.00037 -0.38586 27 9 H 1S -0.30659 0.18484 0.21786 0.18538 0.08241 28 10 H 1S 0.20751 0.18064 0.00101 -0.30688 -0.06146 29 11 H 1S 0.20753 0.18074 -0.00103 0.30684 0.06173 30 12 H 1S 0.30788 0.18259 -0.21795 0.18508 -0.08218 31 13 H 1S 0.30788 0.18253 0.21793 -0.18513 0.08274 32 14 H 1S -0.20618 0.18218 0.00072 0.30675 -0.06171 33 15 H 1S -0.20621 0.18209 -0.00070 -0.30673 0.06197 34 16 H 1S -0.30662 0.18478 -0.21785 -0.18539 -0.08187 31 32 33 34 V V V V Eigenvalues -- 0.23863 0.24171 0.24272 0.24715 1 1 C 1S -0.23923 -0.04897 0.03523 -0.26136 2 1PX -0.21955 -0.03292 0.04190 0.25270 3 1PY -0.08833 -0.05464 0.07815 -0.20961 4 1PZ 0.00000 0.00000 -0.00001 0.00008 5 2 C 1S -0.23940 -0.04893 -0.03526 0.26135 6 1PX 0.21875 0.03286 0.04192 0.25270 7 1PY -0.08742 -0.05452 -0.07820 0.20962 8 1PZ 0.00003 0.00001 0.00001 -0.00007 9 3 C 1S 0.28639 -0.23216 -0.06107 0.31523 10 1PX -0.14705 0.11338 -0.00736 -0.17923 11 1PY 0.15154 0.11198 0.05958 0.02284 12 1PZ 0.00000 -0.00005 0.00001 0.00008 13 4 C 1S 0.11221 0.33250 0.41020 0.05689 14 1PX -0.05358 -0.20444 -0.04316 0.07237 15 1PY -0.07299 -0.11345 -0.21782 -0.09420 16 1PZ 0.00004 0.00001 -0.00008 -0.00006 17 5 C 1S 0.11219 0.33285 -0.40991 -0.05689 18 1PX 0.05350 0.20448 -0.04299 0.07237 19 1PY -0.07272 -0.11362 0.21772 0.09421 20 1PZ -0.00005 -0.00007 0.00012 0.00006 21 6 C 1S 0.28635 -0.23223 0.06087 -0.31521 22 1PX 0.14752 -0.11336 -0.00745 -0.17922 23 1PY 0.15152 0.11202 -0.05949 -0.02284 24 1PZ 0.00007 -0.00002 -0.00002 -0.00010 25 7 H 1S 0.32063 0.07790 -0.09341 0.20084 26 8 H 1S 0.31974 0.07777 0.09346 -0.20083 27 9 H 1S -0.24272 0.19599 0.04423 -0.25510 28 10 H 1S -0.09773 -0.28794 -0.35613 -0.04506 29 11 H 1S -0.09753 -0.28820 0.35588 0.04507 30 12 H 1S -0.24298 0.19604 -0.04408 0.25508 31 13 H 1S -0.24282 0.19599 0.04424 -0.25511 32 14 H 1S -0.09766 -0.28791 -0.35619 -0.04510 33 15 H 1S -0.09756 -0.28823 0.35594 0.04511 34 16 H 1S -0.24296 0.19600 -0.04406 0.25509 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10669 2 1PX 0.04008 1.00005 3 1PY 0.04665 0.03539 1.02802 4 1PZ 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0.00010 0.00009 17 5 C 1S -0.00343 0.02024 0.00003 0.00303 -0.00788 18 1PX -0.02591 -0.02841 0.00004 0.00403 0.02443 19 1PY -0.01678 0.00582 0.00006 -0.00680 0.00393 20 1PZ -0.00001 0.00001 0.00667 0.00000 0.00000 21 6 C 1S -0.00694 0.00906 -0.00001 -0.02610 -0.02692 22 1PX 0.02138 0.00485 0.00001 0.02692 0.02754 23 1PY -0.02394 0.01417 -0.00001 0.00350 0.00072 24 1PZ 0.00000 -0.00003 -0.07559 0.00001 0.00002 25 7 H 1S -0.01634 0.00677 0.00000 0.04509 0.05330 26 8 H 1S -0.41529 0.68636 -0.00022 -0.02187 -0.02081 27 9 H 1S -0.00367 0.00168 0.03755 0.50155 -0.48746 28 10 H 1S -0.01863 -0.02902 -0.01103 -0.00589 -0.00748 29 11 H 1S -0.00001 -0.00283 0.00614 0.01987 0.01948 30 12 H 1S 0.03152 0.00148 0.10038 0.00509 0.00349 31 13 H 1S -0.00368 0.00166 -0.03752 0.50156 -0.48816 32 14 H 1S -0.01860 -0.02898 0.01107 -0.00589 -0.00747 33 15 H 1S -0.00002 -0.00283 -0.00617 0.01986 0.01947 34 16 H 1S 0.03149 0.00142 -0.10044 0.00509 0.00349 11 12 13 14 15 11 1PY 0.98316 12 1PZ 0.00000 1.13783 13 4 C 1S -0.36945 -0.00011 1.08472 14 1PX 0.30117 0.00008 -0.01835 0.99339 15 1PY -0.55027 -0.00017 -0.03457 0.03125 1.02482 16 1PZ -0.00016 0.06256 -0.00001 0.00002 -0.00002 17 5 C 1S -0.00110 -0.00001 0.20386 0.44418 0.04836 18 1PX -0.02188 0.00000 -0.44419 -0.73447 -0.05617 19 1PY 0.01418 -0.00001 0.04835 0.05615 0.09474 20 1PZ 0.00000 -0.00010 0.00005 0.00008 0.00001 21 6 C 1S 0.00350 0.00001 0.00303 -0.00403 -0.00680 22 1PX -0.00072 -0.00002 0.00788 0.02443 -0.00393 23 1PY -0.04266 0.00000 -0.00110 0.02188 0.01418 24 1PZ 0.00000 0.00395 -0.00001 0.00000 0.00000 25 7 H 1S 0.06771 -0.00003 0.01029 0.00446 0.00507 26 8 H 1S -0.01885 0.00002 0.03352 -0.02933 0.06011 27 9 H 1S 0.02115 0.68867 -0.00649 -0.00321 -0.00769 28 10 H 1S 0.00138 -0.00529 0.50319 -0.24624 -0.42017 29 11 H 1S -0.03265 -0.00185 -0.00659 -0.00414 -0.00748 30 12 H 1S -0.00079 -0.00797 0.02011 0.03803 0.00277 31 13 H 1S 0.02111 -0.68819 -0.00650 -0.00321 -0.00770 32 14 H 1S 0.00138 0.00530 0.50319 -0.24633 -0.41986 33 15 H 1S -0.03264 0.00184 -0.00659 -0.00414 -0.00748 34 16 H 1S -0.00078 0.00798 0.02006 0.03797 0.00275 16 17 18 19 20 16 1PZ 1.13844 17 5 C 1S -0.00002 1.08472 18 1PX 0.00004 0.01835 0.99339 19 1PY 0.00001 -0.03457 -0.03125 1.02481 20 1PZ 0.06142 -0.00002 -0.00001 -0.00004 1.13844 21 6 C 1S -0.00001 0.20373 0.17496 0.40938 0.00015 22 1PX 0.00000 -0.24948 -0.09559 -0.39247 -0.00013 23 1PY 0.00001 -0.36946 -0.30116 -0.55029 -0.00024 24 1PZ -0.00010 -0.00014 -0.00011 -0.00023 0.06256 25 7 H 1S 0.00000 0.03352 0.02933 0.06011 0.00002 26 8 H 1S 0.00001 0.01029 -0.00446 0.00507 0.00000 27 9 H 1S -0.00616 0.02007 -0.03798 0.00275 -0.00212 28 10 H 1S 0.69739 -0.00659 0.00414 -0.00747 -0.00609 29 11 H 1S -0.00608 0.50319 0.24635 -0.42030 0.69727 30 12 H 1S 0.00212 -0.00650 0.00322 -0.00770 0.00615 31 13 H 1S 0.00615 0.02010 -0.03802 0.00277 0.00212 32 14 H 1S -0.69754 -0.00659 0.00414 -0.00748 0.00608 33 15 H 1S 0.00608 0.50318 0.24625 -0.41973 -0.69765 34 16 H 1S -0.00212 -0.00649 0.00321 -0.00769 -0.00617 21 22 23 24 25 21 6 C 1S 1.07955 22 1PX 0.04463 1.05102 23 1PY -0.00654 0.00127 0.98316 24 1PZ 0.00002 -0.00004 -0.00001 1.13783 25 7 H 1S -0.02187 0.02081 -0.01885 0.00002 0.86830 26 8 H 1S 0.04509 -0.05330 0.06770 -0.00002 -0.01855 27 9 H 1S 0.00509 -0.00349 -0.00079 0.00798 -0.00562 28 10 H 1S 0.01986 -0.01947 -0.03264 -0.00185 0.00647 29 11 H 1S -0.00590 0.00748 0.00138 -0.00529 -0.00599 30 12 H 1S 0.50156 0.48820 0.02117 -0.68816 -0.00219 31 13 H 1S 0.00509 -0.00349 -0.00079 -0.00798 -0.00563 32 14 H 1S 0.01987 -0.01948 -0.03265 0.00183 0.00647 33 15 H 1S -0.00588 0.00746 0.00139 0.00530 -0.00598 34 16 H 1S 0.50156 0.48743 0.02112 0.68870 -0.00215 26 27 28 29 30 26 8 H 1S 0.86830 27 9 H 1S -0.00215 0.86502 28 10 H 1S -0.00599 -0.02389 0.87710 29 11 H 1S 0.00647 -0.00354 -0.02441 0.87710 30 12 H 1S -0.00563 -0.00798 -0.00188 0.03648 0.86503 31 13 H 1S -0.00219 0.02242 0.03649 -0.00188 0.01470 32 14 H 1S -0.00598 0.03653 0.01575 0.03688 -0.00355 33 15 H 1S 0.00646 -0.00187 0.03690 0.01575 -0.02389 34 16 H 1S -0.00562 0.01471 -0.00353 -0.02389 0.02242 31 32 33 34 31 13 H 1S 0.86503 32 14 H 1S -0.02389 0.87710 33 15 H 1S -0.00354 -0.02441 0.87710 34 16 H 1S -0.00798 -0.00187 0.03654 0.86502 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10669 2 1PX 0.00000 1.00005 3 1PY 0.00000 0.00000 1.02802 4 1PZ 0.00000 0.00000 0.00000 1.01978 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10669 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 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 1.00005 7 1PY 0.00000 1.02802 8 1PZ 0.00000 0.00000 1.01978 9 3 C 1S 0.00000 0.00000 0.00000 1.07955 10 1PX 0.00000 0.00000 0.00000 0.00000 1.05102 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 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 0.98316 12 1PZ 0.00000 1.13783 13 4 C 1S 0.00000 0.00000 1.08472 14 1PX 0.00000 0.00000 0.00000 0.99339 15 1PY 0.00000 0.00000 0.00000 0.00000 1.02482 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 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 1.13844 17 5 C 1S 0.00000 1.08472 18 1PX 0.00000 0.00000 0.99339 19 1PY 0.00000 0.00000 0.00000 1.02481 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.13844 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 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 6 C 1S 1.07955 22 1PX 0.00000 1.05102 23 1PY 0.00000 0.00000 0.98316 24 1PZ 0.00000 0.00000 0.00000 1.13783 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.86830 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 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 8 H 1S 0.86830 27 9 H 1S 0.00000 0.86502 28 10 H 1S 0.00000 0.00000 0.87710 29 11 H 1S 0.00000 0.00000 0.00000 0.87710 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86503 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 0.86503 32 14 H 1S 0.00000 0.87710 33 15 H 1S 0.00000 0.00000 0.87710 34 16 H 1S 0.00000 0.00000 0.00000 0.86502 Gross orbital populations: 1 1 1 C 1S 1.10669 2 1PX 1.00005 3 1PY 1.02802 4 1PZ 1.01978 5 2 C 1S 1.10669 6 1PX 1.00005 7 1PY 1.02802 8 1PZ 1.01978 9 3 C 1S 1.07955 10 1PX 1.05102 11 1PY 0.98316 12 1PZ 1.13783 13 4 C 1S 1.08472 14 1PX 0.99339 15 1PY 1.02482 16 1PZ 1.13844 17 5 C 1S 1.08472 18 1PX 0.99339 19 1PY 1.02481 20 1PZ 1.13844 21 6 C 1S 1.07955 22 1PX 1.05102 23 1PY 0.98316 24 1PZ 1.13783 25 7 H 1S 0.86830 26 8 H 1S 0.86830 27 9 H 1S 0.86502 28 10 H 1S 0.87710 29 11 H 1S 0.87710 30 12 H 1S 0.86503 31 13 H 1S 0.86503 32 14 H 1S 0.87710 33 15 H 1S 0.87710 34 16 H 1S 0.86502 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.154541 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.154541 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.251547 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.241367 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.241367 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.251547 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.868299 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.868299 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865017 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.877102 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.877103 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865031 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 C 0.000000 0.000000 0.000000 0.000000 6 C 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 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.865030 0.000000 0.000000 0.000000 14 H 0.000000 0.877097 0.000000 0.000000 15 H 0.000000 0.000000 0.877096 0.000000 16 H 0.000000 0.000000 0.000000 0.865017 Mulliken charges: 1 1 C -0.154541 2 C -0.154541 3 C -0.251547 4 C -0.241367 5 C -0.241367 6 C -0.251547 7 H 0.131701 8 H 0.131701 9 H 0.134983 10 H 0.122898 11 H 0.122897 12 H 0.134969 13 H 0.134970 14 H 0.122903 15 H 0.122904 16 H 0.134983 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.022840 2 C -0.022840 3 C 0.018405 4 C 0.004435 5 C 0.004434 6 C 0.018406 APT charges: 1 1 C -0.121432 2 C -0.121432 3 C -0.295074 4 C -0.212200 5 C -0.212200 6 C -0.295072 7 H 0.138939 8 H 0.138938 9 H 0.133337 10 H 0.111538 11 H 0.111539 12 H 0.133334 13 H 0.133335 14 H 0.111544 15 H 0.111543 16 H 0.133338 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.017507 2 C 0.017507 3 C -0.028401 4 C 0.010883 5 C 0.010882 6 C -0.028400 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.4607 Z= 0.0003 Tot= 0.4607 N-N= 1.453809184551D+02 E-N=-2.488574633630D+02 KE=-2.114057811338D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.063089 -1.092543 2 O -0.957926 -0.985599 3 O -0.951445 -0.970267 4 O -0.797854 -0.804523 5 O -0.768413 -0.779654 6 O -0.609449 -0.603118 7 O -0.599359 -0.638882 8 O -0.594968 -0.606853 9 O -0.523804 -0.546396 10 O -0.520454 -0.465219 11 O -0.481977 -0.480374 12 O -0.474289 -0.496412 13 O -0.468104 -0.468440 14 O -0.419053 -0.411123 15 O -0.405512 -0.406078 16 O -0.400523 -0.444304 17 O -0.342900 -0.370505 18 V 0.057685 -0.250555 19 V 0.149679 -0.187551 20 V 0.155259 -0.188397 21 V 0.172914 -0.189747 22 V 0.173065 -0.170284 23 V 0.189247 -0.176051 24 V 0.195538 -0.251074 25 V 0.207993 -0.233911 26 V 0.220925 -0.220796 27 V 0.223082 -0.238874 28 V 0.229406 -0.226439 29 V 0.233674 -0.207539 30 V 0.238493 -0.173347 31 V 0.238626 -0.224496 32 V 0.241708 -0.232001 33 V 0.242717 -0.240140 34 V 0.247145 -0.196566 Total kinetic energy from orbitals=-2.114057811338D+01 Exact polarizability: 60.852 0.000 39.663 0.001 -0.002 28.333 Approx polarizability: 42.698 0.000 26.120 0.001 -0.002 19.773 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 --- -195.3650 -120.1784 -6.4572 -5.7482 -5.3174 -0.0011 Low frequencies --- 0.0311 0.1181 316.2420 ****** 2 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.4638147 1.5276067 7.6777846 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 -- -195.3649 -120.1781 316.2416 Red. masses -- 1.5278 1.6812 1.9672 Frc consts -- 0.0344 0.0143 0.1159 IR Inten -- 0.0000 0.6528 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 0.00 0.09 0.00 0.00 0.21 2 6 0.00 0.00 0.02 0.00 0.00 0.09 0.00 0.00 -0.21 3 6 0.00 0.00 0.06 0.00 0.00 -0.14 0.00 0.00 0.03 4 6 0.00 0.00 -0.14 0.00 0.00 0.06 0.00 0.00 0.03 5 6 0.00 0.00 0.14 0.00 0.00 0.06 0.00 0.00 -0.03 6 6 0.00 0.00 -0.06 0.00 0.00 -0.14 0.00 0.00 -0.03 7 1 0.00 0.00 -0.03 0.00 0.00 0.24 0.00 0.00 0.47 8 1 0.00 0.00 0.03 0.00 0.00 0.24 0.00 0.00 -0.47 9 1 0.14 -0.05 0.17 -0.24 -0.01 -0.32 0.24 0.11 0.21 10 1 -0.15 -0.22 -0.34 0.01 0.13 0.15 0.03 0.02 0.05 11 1 -0.15 0.22 0.34 -0.01 0.13 0.15 0.03 -0.02 -0.05 12 1 -0.14 -0.05 -0.17 -0.24 0.01 -0.33 -0.24 0.11 -0.21 13 1 -0.14 0.05 0.17 0.24 0.01 -0.33 -0.24 -0.11 0.21 14 1 0.15 0.22 -0.34 -0.01 -0.13 0.15 -0.03 -0.02 0.05 15 1 0.15 -0.22 0.34 0.01 -0.13 0.15 -0.03 0.02 -0.05 16 1 0.14 0.05 -0.17 0.24 -0.01 -0.32 0.24 -0.11 -0.21 4 5 6 A A A Frequencies -- 485.7284 505.6072 686.4381 Red. masses -- 5.2846 5.5318 1.0765 Frc consts -- 0.7346 0.8332 0.2989 IR Inten -- 0.0160 0.4542 97.7863 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.23 0.00 0.19 0.20 0.00 0.00 0.00 0.01 2 6 0.01 0.23 0.00 0.19 -0.20 0.00 0.00 0.00 0.01 3 6 0.32 -0.01 0.00 0.05 -0.15 0.00 0.00 0.00 0.04 4 6 0.04 -0.20 0.00 -0.23 -0.23 0.00 0.00 0.00 0.04 5 6 -0.04 -0.20 0.00 -0.23 0.23 0.00 0.00 0.00 0.04 6 6 -0.32 -0.01 0.00 0.05 0.15 0.00 0.00 0.00 0.04 7 1 0.17 0.11 0.00 0.05 0.27 0.00 0.00 0.00 -0.31 8 1 -0.17 0.11 0.00 0.05 -0.27 0.00 0.00 0.00 -0.31 9 1 0.32 -0.03 0.01 0.06 0.01 0.00 -0.24 0.01 -0.17 10 1 -0.08 -0.14 -0.01 -0.18 -0.28 -0.02 -0.14 -0.23 -0.19 11 1 0.08 -0.14 -0.01 -0.18 0.28 0.02 0.14 -0.23 -0.19 12 1 -0.32 -0.03 -0.01 0.06 -0.01 0.00 -0.24 -0.01 -0.17 13 1 0.32 -0.03 -0.01 0.06 0.01 0.00 0.24 -0.01 -0.17 14 1 -0.08 -0.14 0.01 -0.18 -0.28 0.02 0.14 0.23 -0.19 15 1 0.08 -0.14 0.01 -0.18 0.28 -0.02 -0.14 0.23 -0.19 16 1 -0.32 -0.03 0.01 0.06 -0.01 0.00 0.24 0.01 -0.17 7 8 9 A A A Frequencies -- 762.5021 780.1067 819.7184 Red. masses -- 1.1936 1.2851 4.9398 Frc consts -- 0.4089 0.4608 1.9556 IR Inten -- 7.7768 0.0000 0.8672 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 0.00 0.00 -0.03 0.14 0.27 0.00 2 6 0.00 0.00 -0.05 0.00 0.00 0.03 0.14 -0.27 0.00 3 6 0.00 0.00 -0.03 0.00 0.00 -0.09 -0.22 -0.01 0.00 4 6 0.00 0.00 0.07 0.00 0.00 -0.06 0.09 0.18 0.00 5 6 0.00 0.00 0.07 0.00 0.00 0.06 0.09 -0.18 0.00 6 6 0.00 0.00 -0.03 0.00 0.00 0.09 -0.22 0.01 0.00 7 1 0.00 0.00 0.51 0.00 0.00 -0.26 0.05 0.28 0.00 8 1 0.00 0.00 0.51 0.00 0.00 0.26 0.05 -0.28 0.00 9 1 0.08 0.11 0.03 0.31 -0.07 0.18 -0.25 0.04 -0.03 10 1 -0.19 -0.19 -0.16 0.02 0.24 0.13 0.11 0.21 0.03 11 1 0.19 -0.19 -0.16 0.02 -0.24 -0.13 0.11 -0.21 -0.03 12 1 0.08 -0.11 0.03 -0.31 -0.07 -0.18 -0.25 -0.04 -0.04 13 1 -0.08 -0.11 0.03 -0.31 0.07 0.18 -0.25 0.04 0.04 14 1 0.19 0.19 -0.16 -0.02 -0.24 0.13 0.11 0.20 -0.03 15 1 -0.19 0.19 -0.16 -0.02 0.24 -0.13 0.11 -0.20 0.03 16 1 -0.08 0.11 0.03 0.31 0.07 -0.18 -0.25 -0.04 0.03 10 11 12 A A A Frequencies -- 923.2150 947.3680 948.5519 Red. masses -- 4.7003 1.6171 1.3270 Frc consts -- 2.3604 0.8551 0.7035 IR Inten -- 2.7031 1.3891 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.13 0.00 0.00 0.00 0.09 0.00 0.00 -0.10 2 6 0.02 -0.13 0.00 0.00 0.00 0.09 0.00 0.00 0.10 3 6 0.21 -0.09 0.00 0.00 0.00 -0.13 0.00 0.00 0.02 4 6 0.19 0.25 0.00 0.00 0.00 0.05 0.00 0.00 -0.06 5 6 -0.19 0.25 0.00 0.00 0.00 0.05 0.00 0.00 0.06 6 6 -0.21 -0.09 0.00 0.00 0.00 -0.13 0.00 0.00 -0.02 7 1 0.06 -0.18 0.00 0.00 0.00 -0.39 0.00 0.00 0.62 8 1 -0.06 -0.18 0.00 0.00 0.00 -0.39 0.00 0.00 -0.62 9 1 0.19 -0.19 0.02 0.29 -0.03 0.14 -0.02 -0.15 0.01 10 1 0.21 0.17 0.01 -0.23 -0.01 -0.06 0.03 0.15 0.07 11 1 -0.21 0.17 0.01 0.23 -0.01 -0.06 0.03 -0.15 -0.07 12 1 -0.19 -0.19 -0.02 0.29 0.03 0.14 0.02 -0.15 -0.01 13 1 0.19 -0.19 -0.02 -0.29 0.03 0.14 0.02 0.15 0.01 14 1 0.21 0.17 -0.01 0.23 0.01 -0.06 -0.03 -0.15 0.07 15 1 -0.21 0.17 -0.01 -0.23 0.01 -0.06 -0.03 0.15 -0.07 16 1 -0.19 -0.19 0.02 -0.29 -0.03 0.14 -0.02 0.15 -0.01 13 14 15 A A A Frequencies -- 1002.4889 1041.7260 1051.6817 Red. masses -- 2.3134 2.2960 2.0826 Frc consts -- 1.3698 1.4680 1.3571 IR Inten -- 20.0540 11.2150 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.09 0.00 0.05 0.16 0.00 0.00 0.00 0.12 2 6 -0.07 -0.09 0.00 -0.05 0.16 0.00 0.00 0.00 -0.12 3 6 0.16 -0.03 0.00 -0.11 -0.11 0.00 0.00 0.00 0.13 4 6 -0.05 0.13 0.00 0.09 0.02 0.00 0.00 0.00 -0.14 5 6 -0.05 -0.13 0.00 -0.09 0.02 0.00 0.00 0.00 0.14 6 6 0.16 0.03 0.00 0.11 -0.11 0.00 0.00 0.00 -0.13 7 1 -0.39 0.27 0.00 0.26 0.01 0.00 0.00 0.00 -0.24 8 1 -0.39 -0.27 0.00 -0.26 0.01 0.00 0.00 0.00 0.24 9 1 0.12 0.00 0.01 -0.13 -0.36 -0.03 -0.24 -0.18 -0.10 10 1 -0.23 0.20 0.00 0.18 -0.09 -0.01 0.12 0.26 0.12 11 1 -0.23 -0.20 0.00 -0.18 -0.09 -0.01 0.12 -0.26 -0.12 12 1 0.12 0.00 0.01 0.13 -0.36 0.03 0.24 -0.18 0.10 13 1 0.12 0.00 -0.01 -0.13 -0.36 0.03 0.24 0.18 -0.10 14 1 -0.23 0.20 0.00 0.18 -0.09 0.01 -0.12 -0.26 0.12 15 1 -0.23 -0.20 0.00 -0.18 -0.09 0.01 -0.12 0.26 -0.12 16 1 0.12 0.00 -0.01 0.13 -0.36 -0.03 -0.24 0.18 0.10 16 17 18 A A A Frequencies -- 1149.2462 1152.5164 1185.7246 Red. masses -- 1.0547 1.0586 1.3835 Frc consts -- 0.8208 0.8285 1.1460 IR Inten -- 0.0073 0.0000 1.7529 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.04 0.00 0.00 -0.02 0.00 0.01 0.00 2 6 0.00 0.00 -0.04 0.00 0.00 0.02 0.00 0.01 0.00 3 6 0.00 0.00 0.01 0.00 0.00 0.03 0.02 -0.06 0.00 4 6 0.00 0.00 0.02 0.00 0.00 -0.02 -0.11 0.04 0.00 5 6 0.00 0.00 0.02 0.00 0.00 0.02 0.11 0.04 0.00 6 6 0.00 0.00 0.01 0.00 0.00 -0.03 -0.02 -0.06 0.00 7 1 0.00 0.00 0.08 0.00 0.00 0.01 0.54 -0.33 0.00 8 1 0.00 0.00 0.08 0.00 0.00 -0.01 -0.54 -0.33 0.00 9 1 -0.02 -0.47 0.01 -0.04 0.36 -0.01 -0.01 0.19 -0.02 10 1 -0.13 0.06 0.00 -0.27 0.21 0.02 0.04 0.00 0.02 11 1 0.13 0.06 0.00 -0.27 -0.21 -0.02 -0.04 0.00 0.02 12 1 -0.02 0.47 0.01 0.04 0.36 0.01 0.01 0.19 0.02 13 1 0.02 0.47 0.01 0.04 -0.36 -0.01 -0.01 0.19 0.02 14 1 0.13 -0.06 0.00 0.27 -0.21 0.02 0.04 0.00 -0.02 15 1 -0.13 -0.06 0.00 0.27 0.21 -0.02 -0.04 0.00 -0.02 16 1 0.02 -0.47 0.01 -0.04 -0.36 0.01 0.01 0.19 -0.02 19 20 21 A A A Frequencies -- 1190.3220 1191.6307 1204.9578 Red. masses -- 1.1463 1.1124 1.2352 Frc consts -- 0.9569 0.9307 1.0566 IR Inten -- 0.0000 0.0001 1.3946 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.00 0.00 0.00 0.03 -0.03 0.00 2 6 0.00 0.00 0.03 0.00 0.00 0.00 0.03 0.03 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 -0.05 0.01 -0.07 0.00 4 6 0.00 0.00 -0.07 0.00 0.00 0.05 -0.02 0.06 0.00 5 6 0.00 0.00 0.07 0.00 0.00 0.05 -0.02 -0.06 0.00 6 6 0.00 0.00 0.01 0.00 0.00 -0.05 0.01 0.07 0.00 7 1 0.00 0.00 0.01 0.00 0.00 -0.02 0.29 -0.18 0.00 8 1 0.00 0.00 -0.01 0.00 0.00 -0.02 0.29 0.18 0.00 9 1 0.01 0.30 -0.02 0.07 -0.14 0.02 -0.08 -0.38 -0.05 10 1 0.38 -0.10 0.02 0.37 -0.29 -0.01 -0.16 0.04 -0.05 11 1 0.38 0.10 -0.02 -0.37 -0.29 -0.01 -0.16 -0.04 0.05 12 1 -0.01 0.30 0.02 0.07 0.14 0.02 -0.08 0.38 -0.05 13 1 -0.01 -0.30 -0.02 -0.07 0.14 0.02 -0.08 -0.38 0.05 14 1 -0.38 0.10 0.02 -0.37 0.29 -0.01 -0.16 0.04 0.05 15 1 -0.38 -0.10 -0.02 0.37 0.29 -0.01 -0.16 -0.04 -0.05 16 1 0.01 -0.30 0.02 -0.07 -0.14 0.02 -0.08 0.38 0.05 22 23 24 A A A Frequencies -- 1243.5346 1255.3186 1263.0492 Red. masses -- 1.0669 1.1253 1.1228 Frc consts -- 0.9721 1.0448 1.0554 IR Inten -- 0.0361 34.5564 1.1688 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 2 6 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 3 6 -0.04 -0.02 0.00 -0.06 -0.01 0.00 -0.05 0.03 0.00 4 6 0.00 0.02 0.00 0.01 0.03 0.00 0.04 0.00 0.00 5 6 0.00 0.02 0.00 0.01 -0.03 0.00 -0.04 0.00 0.00 6 6 0.04 -0.02 0.00 -0.06 0.01 0.00 0.05 0.03 0.00 7 1 -0.10 0.06 0.00 0.03 -0.01 0.00 0.21 -0.14 0.00 8 1 0.10 0.06 0.00 0.03 0.01 0.00 -0.21 -0.14 0.00 9 1 0.25 0.16 0.20 0.35 -0.03 0.30 0.24 -0.12 0.22 10 1 0.23 -0.23 -0.07 -0.09 -0.11 -0.13 -0.29 0.09 -0.06 11 1 -0.23 -0.23 -0.07 -0.09 0.11 0.13 0.29 0.09 -0.06 12 1 -0.25 0.16 -0.21 0.35 0.03 0.30 -0.24 -0.12 -0.22 13 1 0.25 0.16 -0.21 0.35 -0.03 -0.30 0.24 -0.12 -0.22 14 1 0.23 -0.23 0.07 -0.09 -0.11 0.13 -0.29 0.09 0.06 15 1 -0.23 -0.23 0.07 -0.09 0.11 -0.13 0.29 0.09 0.06 16 1 -0.25 0.16 0.20 0.35 0.03 -0.30 -0.24 -0.12 0.22 25 26 27 A A A Frequencies -- 1270.8613 1280.2731 1307.7864 Red. masses -- 1.0817 1.0836 2.3682 Frc consts -- 1.0293 1.0465 2.3864 IR Inten -- 29.2247 23.1412 3.4546 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 3 6 -0.02 -0.01 0.00 -0.02 0.00 0.00 -0.04 0.07 0.00 4 6 -0.04 -0.04 0.00 -0.02 -0.05 0.00 0.21 -0.09 0.00 5 6 -0.04 0.04 0.00 0.02 -0.05 0.00 -0.21 -0.09 0.00 6 6 -0.02 0.01 0.00 0.02 0.00 0.00 0.04 0.07 0.00 7 1 0.06 -0.03 0.00 -0.01 0.01 0.00 0.30 -0.21 0.00 8 1 0.06 0.03 0.00 0.01 0.01 0.00 -0.30 -0.21 0.00 9 1 0.14 -0.10 0.12 0.12 -0.03 0.10 -0.12 0.34 -0.09 10 1 0.13 0.32 0.29 0.21 0.30 0.30 0.10 0.00 0.04 11 1 0.13 -0.32 -0.29 -0.21 0.30 0.30 -0.10 0.00 0.04 12 1 0.14 0.10 0.12 -0.12 -0.03 -0.10 0.12 0.34 0.09 13 1 0.14 -0.10 -0.12 0.12 -0.03 -0.10 -0.12 0.34 0.09 14 1 0.13 0.32 -0.29 0.21 0.30 -0.30 0.10 0.00 -0.04 15 1 0.13 -0.32 0.29 -0.21 0.30 -0.30 -0.10 0.00 -0.04 16 1 0.14 0.10 -0.12 -0.12 -0.03 0.10 0.12 0.34 -0.09 28 29 30 A A A Frequencies -- 1324.6142 1342.8660 1367.7751 Red. masses -- 2.0600 1.5094 1.7743 Frc consts -- 2.1296 1.6037 1.9558 IR Inten -- 6.7782 7.5856 26.5784 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.00 0.08 -0.09 0.00 -0.01 -0.05 0.00 2 6 0.02 -0.03 0.00 0.08 0.09 0.00 0.01 -0.05 0.00 3 6 -0.02 0.18 0.00 -0.02 -0.01 0.00 0.02 0.17 0.00 4 6 0.06 -0.10 0.00 -0.07 0.06 0.00 -0.04 -0.02 0.00 5 6 0.06 0.10 0.00 -0.07 -0.06 0.00 0.04 -0.02 0.00 6 6 -0.02 -0.18 0.00 -0.02 0.01 0.00 -0.02 0.17 0.00 7 1 -0.26 0.18 0.00 -0.41 0.24 0.00 0.22 -0.18 0.00 8 1 -0.26 -0.18 0.00 -0.41 -0.24 0.00 -0.22 -0.18 0.00 9 1 -0.03 -0.35 0.00 -0.01 -0.19 0.01 -0.01 -0.31 0.00 10 1 -0.22 0.04 -0.04 0.27 -0.13 0.01 0.24 -0.19 -0.03 11 1 -0.22 -0.04 0.04 0.27 0.13 -0.01 -0.24 -0.19 -0.03 12 1 -0.03 0.35 0.00 -0.01 0.19 0.01 0.01 -0.31 0.00 13 1 -0.03 -0.35 0.00 -0.01 -0.19 -0.01 -0.01 -0.31 0.00 14 1 -0.22 0.04 0.04 0.27 -0.13 -0.02 0.24 -0.19 0.03 15 1 -0.22 -0.04 -0.04 0.27 0.13 0.02 -0.24 -0.19 0.03 16 1 -0.03 0.35 0.00 -0.01 0.19 -0.01 0.01 -0.31 0.00 31 32 33 A A A Frequencies -- 1380.2186 1827.6131 2643.8299 Red. masses -- 1.9616 9.3343 1.0742 Frc consts -- 2.2017 18.3697 4.4240 IR Inten -- 1.2572 1.0037 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.12 0.00 0.61 -0.08 0.00 0.00 0.00 0.00 2 6 0.08 0.12 0.00 -0.61 -0.08 0.00 0.00 0.00 0.00 3 6 -0.06 -0.11 0.00 0.06 0.04 0.00 0.00 0.00 -0.03 4 6 0.07 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.05 5 6 0.07 0.04 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 6 6 -0.06 0.11 0.00 -0.06 0.04 0.00 0.00 0.00 0.03 7 1 -0.29 0.15 0.00 0.10 0.22 0.00 0.00 0.00 0.00 8 1 -0.29 -0.15 0.00 -0.10 0.22 0.00 0.00 0.00 0.00 9 1 -0.03 0.16 -0.01 0.03 0.15 0.07 -0.18 0.01 0.21 10 1 -0.32 0.21 0.01 0.02 -0.02 0.00 0.13 0.23 -0.32 11 1 -0.32 -0.21 -0.01 -0.02 -0.02 0.00 0.13 -0.23 0.32 12 1 -0.03 -0.16 -0.01 -0.03 0.15 -0.07 0.18 0.01 -0.21 13 1 -0.03 0.16 0.01 0.03 0.15 -0.07 0.18 -0.01 0.21 14 1 -0.32 0.21 -0.01 0.02 -0.02 0.00 -0.13 -0.23 -0.32 15 1 -0.32 -0.21 0.01 -0.02 -0.02 0.00 -0.13 0.23 0.32 16 1 -0.03 -0.16 0.01 -0.03 0.15 0.07 -0.18 -0.01 -0.21 34 35 36 A A A Frequencies -- 2654.1437 2668.8900 2682.9401 Red. masses -- 1.0794 1.0868 1.0942 Frc consts -- 4.4800 4.5609 4.6404 IR Inten -- 15.2128 0.0000 111.4667 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 0.03 4 6 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 0.05 5 6 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 0.00 0.05 6 6 0.00 0.00 0.05 0.00 0.00 0.05 0.00 0.00 0.03 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.28 -0.01 -0.33 -0.27 0.01 0.31 0.16 -0.01 -0.19 10 1 -0.08 -0.13 0.19 -0.09 -0.16 0.21 0.14 0.24 -0.33 11 1 0.08 -0.13 0.19 -0.09 0.16 -0.21 -0.14 0.24 -0.33 12 1 0.28 0.01 -0.33 0.27 0.01 -0.31 0.16 0.01 -0.18 13 1 -0.28 0.01 -0.33 0.27 -0.01 0.31 -0.16 0.01 -0.18 14 1 0.08 0.13 0.19 0.09 0.16 0.21 -0.14 -0.24 -0.33 15 1 -0.08 0.13 0.19 0.09 -0.16 -0.21 0.14 -0.24 -0.33 16 1 -0.28 -0.01 -0.33 -0.27 -0.01 -0.31 -0.16 -0.01 -0.18 37 38 39 A A A Frequencies -- 2730.3666 2732.1972 2733.5791 Red. masses -- 1.0526 1.0505 1.0474 Frc consts -- 4.6232 4.6204 4.6115 IR Inten -- 16.0538 1.1860 43.9353 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 6 0.04 0.00 0.00 0.04 0.00 0.00 0.02 0.00 0.00 4 6 -0.01 -0.02 0.00 0.00 -0.02 0.00 0.02 0.03 0.00 5 6 -0.01 0.02 0.00 0.00 -0.02 0.00 0.03 -0.03 0.00 6 6 0.04 0.00 0.00 -0.04 0.00 0.00 0.02 0.00 0.00 7 1 0.05 0.08 0.00 -0.05 -0.08 0.00 0.01 0.02 0.00 8 1 0.05 -0.08 0.00 0.05 -0.08 0.00 0.01 -0.02 0.00 9 1 -0.25 0.01 0.34 -0.27 0.01 0.37 -0.15 0.01 0.21 10 1 0.08 0.13 -0.21 0.05 0.09 -0.15 -0.13 -0.22 0.35 11 1 0.08 -0.13 0.21 -0.05 0.09 -0.15 -0.13 0.22 -0.35 12 1 -0.25 -0.01 0.34 0.27 0.01 -0.37 -0.15 -0.01 0.21 13 1 -0.25 0.01 -0.34 -0.27 0.01 -0.37 -0.15 0.01 -0.21 14 1 0.08 0.13 0.21 0.05 0.09 0.15 -0.13 -0.22 -0.35 15 1 0.08 -0.13 -0.21 -0.05 0.09 0.15 -0.13 0.22 0.35 16 1 -0.25 -0.01 -0.34 0.27 0.01 0.37 -0.15 -0.01 -0.21 40 41 42 A A A Frequencies -- 2736.9427 2742.8716 2756.6379 Red. masses -- 1.0439 1.0663 1.0764 Frc consts -- 4.6071 4.7264 4.8192 IR Inten -- 29.8332 81.1353 48.6426 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.03 -0.04 0.00 -0.03 -0.05 0.00 2 6 0.00 0.01 0.00 -0.03 0.04 0.00 0.03 -0.05 0.00 3 6 0.01 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 4 6 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 7 1 -0.04 -0.06 0.00 0.37 0.59 0.00 0.37 0.59 0.00 8 1 0.04 -0.06 0.00 0.37 -0.59 0.00 -0.37 0.59 0.00 9 1 -0.10 0.00 0.14 0.04 0.00 -0.05 -0.05 0.00 0.06 10 1 -0.14 -0.24 0.38 -0.01 -0.01 0.02 -0.01 -0.01 0.02 11 1 0.14 -0.23 0.38 -0.01 0.01 -0.02 0.01 -0.01 0.02 12 1 0.10 0.00 -0.14 0.04 0.00 -0.05 0.05 0.00 -0.06 13 1 -0.10 0.00 -0.14 0.04 0.00 0.05 -0.05 0.00 -0.06 14 1 -0.14 -0.24 -0.38 -0.01 -0.01 -0.02 -0.01 -0.01 -0.02 15 1 0.14 -0.23 -0.38 -0.01 0.01 0.02 0.01 -0.01 -0.02 16 1 0.10 0.00 0.14 0.04 0.00 0.05 0.05 0.00 0.06 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 392.83228 404.13958 752.14160 X 1.00000 0.00001 0.00000 Y -0.00001 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22049 0.21432 0.11516 Rotational constants (GHZ): 4.59418 4.46564 2.39947 2 imaginary frequencies ignored. Zero-point vibrational energy 354645.4 (Joules/Mol) 84.76228 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 455.00 698.85 727.46 987.63 1097.07 (Kelvin) 1122.40 1179.39 1328.30 1363.05 1364.75 1442.36 1498.81 1513.13 1653.51 1658.21 1705.99 1712.61 1714.49 1733.66 1789.17 1806.12 1817.24 1828.48 1842.03 1881.61 1905.82 1932.08 1967.92 1985.82 2629.52 3803.88 3818.72 3839.93 3860.15 3928.38 3931.02 3933.01 3937.85 3946.38 3966.18 Zero-point correction= 0.135077 (Hartree/Particle) Thermal correction to Energy= 0.139591 Thermal correction to Enthalpy= 0.140535 Thermal correction to Gibbs Free Energy= 0.107175 Sum of electronic and zero-point Energies= 0.137856 Sum of electronic and thermal Energies= 0.142370 Sum of electronic and thermal Enthalpies= 0.143314 Sum of electronic and thermal Free Energies= 0.109953 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 87.595 18.197 70.213 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.282 Vibrational 85.817 12.236 4.801 Vibration 1 0.703 1.643 1.329 Vibration 2 0.842 1.282 0.695 Vibration 3 0.861 1.238 0.644 Q Log10(Q) Ln(Q) Total Bot 0.504685D-49 -49.296980 -113.510491 Total V=0 0.682546D+13 12.834132 29.551681 Vib (Bot) 0.139591D-61 -61.855143 -142.426730 Vib (Bot) 1 0.595756D+00 -0.224931 -0.517924 Vib (Bot) 2 0.342625D+00 -0.465180 -1.071117 Vib (Bot) 3 0.323440D+00 -0.490207 -1.128743 Vib (V=0) 0.188786D+01 0.275969 0.635442 Vib (V=0) 1 0.127777D+01 0.106453 0.245116 Vib (V=0) 2 0.110613D+01 0.043806 0.100866 Vib (V=0) 3 0.109549D+01 0.039610 0.091206 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.123699D+06 5.092365 11.725605 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000064148 0.000099971 -0.000000276 2 6 0.000064246 0.000103459 0.000001324 3 6 -0.000560958 0.000068983 0.000000871 4 6 -0.000133400 -0.000422040 -0.000000678 5 6 0.000133386 -0.000429953 -0.000002720 6 6 0.000563726 0.000075967 0.000000952 7 1 0.000068316 -0.000008439 -0.000001715 8 1 -0.000068129 -0.000009308 -0.000001133 9 1 0.000171993 -0.000007613 0.000000931 10 1 0.000073178 0.000137122 0.000004907 11 1 -0.000073218 0.000138312 0.000003716 12 1 -0.000170167 -0.000008851 0.000000760 13 1 0.000170218 -0.000007622 -0.000000590 14 1 0.000074307 0.000137816 -0.000004088 15 1 -0.000075775 0.000140436 -0.000003607 16 1 -0.000173574 -0.000008239 0.000001348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000563726 RMS 0.000164353 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 --- -0.00224 -0.00094 0.00740 0.02394 0.03296 Eigenvalues --- 0.03511 0.03631 0.03779 0.04527 0.04797 Eigenvalues --- 0.05284 0.05501 0.05683 0.05731 0.06042 Eigenvalues --- 0.06892 0.07729 0.07817 0.08762 0.10960 Eigenvalues --- 0.11450 0.13993 0.14770 0.16284 0.19317 Eigenvalues --- 0.22777 0.22974 0.35729 0.36152 0.48437 Eigenvalues --- 0.49661 0.50471 0.53237 0.57940 0.60589 Eigenvalues --- 0.62207 0.62518 0.65280 0.71409 0.75646 Eigenvalues --- 0.80576 1.54296 Eigenvalue 1 is -2.24D-03 should be greater than 0.000000 Eigenvector: Z11 Z10 Z14 Z15 Y15 1 0.34376 -0.34372 -0.34364 0.34357 -0.21672 Y14 Y10 Y11 Z13 Z12 1 0.21669 -0.21652 0.21645 0.16910 -0.16907 Eigenvalue 2 is -9.38D-04 should be greater than 0.000000 Eigenvector: Z12 Z13 Z16 Z9 Z8 1 0.31678 0.31675 0.31651 0.31650 -0.27748 Z7 X16 X9 X13 X12 1 -0.27747 -0.24309 0.24306 -0.24273 0.24273 Angle between quadratic step and forces= 60.17 degrees. Linear search not attempted -- first point. TrRot= 0.000001 -0.000104 -0.000017 0.000000 0.000001 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.25952 -0.00006 0.00000 -0.00001 -0.00001 1.25951 Y1 2.51458 0.00010 0.00000 0.00005 -0.00006 2.51452 Z1 -0.00025 0.00000 0.00000 -0.00044 -0.00046 -0.00071 X2 -1.25959 0.00006 0.00000 0.00001 0.00001 -1.25958 Y2 2.51454 0.00010 0.00000 0.00005 -0.00006 2.51448 Z2 -0.00033 0.00000 0.00000 -0.00040 -0.00041 -0.00075 X3 -2.85478 -0.00056 0.00000 -0.00086 -0.00086 -2.85564 Y3 0.18832 0.00007 0.00000 -0.00006 -0.00016 0.18816 Z3 0.00048 0.00000 0.00000 0.00044 0.00043 0.00091 X4 -1.45283 -0.00013 0.00000 -0.00026 -0.00026 -1.45309 Y4 -2.35285 -0.00042 0.00000 -0.00082 -0.00093 -2.35378 Z4 -0.00017 0.00000 0.00000 -0.00010 -0.00012 -0.00029 X5 1.45290 0.00013 0.00000 0.00026 0.00026 1.45316 Y5 -2.35280 -0.00043 0.00000 -0.00083 -0.00093 -2.35374 Z5 -0.00038 0.00000 0.00000 -0.00030 -0.00032 -0.00070 X6 2.85477 0.00056 0.00000 0.00087 0.00087 2.85563 Y6 0.18839 0.00008 0.00000 -0.00005 -0.00015 0.18825 Z6 0.00055 0.00000 0.00000 0.00052 0.00050 0.00105 X7 2.32745 0.00007 0.00000 0.00098 0.00098 2.32842 Y7 4.27721 -0.00001 0.00000 -0.00045 -0.00056 4.27665 Z7 -0.00069 0.00000 0.00000 -0.00108 -0.00110 -0.00178 X8 -2.32756 -0.00007 0.00000 -0.00098 -0.00098 -2.32854 Y8 4.27715 -0.00001 0.00000 -0.00046 -0.00056 4.27658 Z8 -0.00087 0.00000 0.00000 -0.00097 -0.00098 -0.00186 X9 -4.12792 0.00017 0.00000 0.00248 0.00248 -4.12543 Y9 0.26225 -0.00001 0.00000 -0.00007 -0.00018 0.26207 Z9 1.67114 0.00000 0.00000 0.00224 0.00223 1.67337 X10 -2.09859 0.00007 0.00000 0.00076 0.00076 -2.09783 Y10 -3.45151 0.00014 0.00000 0.00091 0.00080 -3.45071 Z10 1.66434 0.00000 0.00000 0.00079 0.00077 1.66512 X11 2.09892 -0.00007 0.00000 -0.00056 -0.00056 2.09835 Y11 -3.45178 0.00014 0.00000 0.00065 0.00055 -3.45123 Z11 1.66384 0.00000 0.00000 0.00035 0.00033 1.66417 X12 4.12967 -0.00017 0.00000 -0.00070 -0.00070 4.12896 Y12 0.26236 -0.00001 0.00000 -0.00025 -0.00035 0.26201 Z12 -1.66877 0.00000 0.00000 0.00007 0.00005 -1.66873 X13 -4.12958 0.00017 0.00000 0.00094 0.00094 -4.12864 Y13 0.26213 -0.00001 0.00000 -0.00026 -0.00037 0.26176 Z13 -1.66891 0.00000 0.00000 -0.00020 -0.00021 -1.66912 X14 -2.09880 0.00007 0.00000 0.00063 0.00063 -2.09817 Y14 -3.45077 0.00014 0.00000 0.00154 0.00144 -3.44934 Z14 -1.66510 0.00000 0.00000 -0.00136 -0.00138 -1.66648 X15 2.09868 -0.00008 0.00000 -0.00084 -0.00084 2.09784 Y15 -3.45043 0.00014 0.00000 0.00183 0.00173 -3.44870 Z15 -1.66559 0.00000 0.00000 -0.00181 -0.00183 -1.66742 X16 4.12782 -0.00017 0.00000 -0.00272 -0.00272 4.12510 Y16 0.26227 -0.00001 0.00000 -0.00011 -0.00022 0.26206 Z16 1.67128 0.00000 0.00000 0.00251 0.00249 1.67377 Item Value Threshold Converged? Maximum Force 0.000564 0.000450 NO RMS Force 0.000164 0.000300 YES Maximum Displacement 0.002723 0.001800 NO RMS Displacement 0.001016 0.001200 YES Predicted change in Energy=-2.011233D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-126|Freq|RPM6|ZDO|C6H10|MK2815|31-Oct-2017| 0||# freq rpm6 geom=connectivity pop=full gfprint||Title Card Required ||0,1|C,0.66651,1.330658,-0.000132|C,-0.666548,1.330638,-0.000176|C,-1 .510683,0.099657,0.000252|C,-0.768805,-1.245076,-0.000091|C,0.768841,- 1.24505,-0.000201|C,1.510677,0.099694,0.00029|H,1.231632,2.2634,-0.000 363|H,-1.231693,2.263369,-0.000462|H,-2.184399,0.138778,0.88433|H,-1.1 10527,-1.82646,0.880732|H,1.110699,-1.826601,0.880465|H,2.185325,0.138 837,-0.883076|H,-2.185281,0.138712,-0.88315|H,-1.110637,-1.826071,-0.8 81133|H,1.110575,-1.825887,-0.881392|H,2.18435,0.138789,0.884402||Vers ion=EM64W-G09RevD.01|State=1-A|HF=0.0027784|RMSD=2.135e-009|RMSF=1.644 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 31 16:41:36 2017.