Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 188. 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 08-Mar-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\gcf14 ex1 ts freq.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # freq pm6 geom=connectivity integral=grid=ultrafine 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=2,75=-5,140=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 -2.16718 0.94427 0. H -1.8025 1.57233 0.80182 H -2.46664 1.48769 -0.88693 C -2.00789 -0.3996 0.00208 H -2.1575 -0.99602 -0.88983 H -1.48816 -0.91776 0.79833 C -4.7351 -0.77539 -0.04093 H -5.23318 -1.3414 -0.82835 C -3.82766 -1.36482 0.77462 H -3.58059 -2.41515 0.69165 H -3.48682 -0.91619 1.70205 C -4.92813 0.65527 -0.04735 H -5.55761 1.06129 -0.83983 C -4.21656 1.47171 0.76449 H -3.75751 1.13843 1.68853 H -4.2474 2.54836 0.66734 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 -2.167183 0.944272 0.000000 2 1 0 -1.802498 1.572327 0.801817 3 1 0 -2.466640 1.487685 -0.886929 4 6 0 -2.007895 -0.399597 0.002082 5 1 0 -2.157503 -0.996024 -0.889834 6 1 0 -1.488163 -0.917764 0.798327 7 6 0 -4.735101 -0.775388 -0.040925 8 1 0 -5.233184 -1.341398 -0.828353 9 6 0 -3.827656 -1.364817 0.774624 10 1 0 -3.580592 -2.415148 0.691652 11 1 0 -3.486822 -0.916190 1.702054 12 6 0 -4.928128 0.655268 -0.047351 13 1 0 -5.557611 1.061292 -0.839831 14 6 0 -4.216561 1.471709 0.764486 15 1 0 -3.757512 1.138425 1.688530 16 1 0 -4.247403 2.548363 0.667341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081831 0.000000 3 H 1.082412 1.816621 0.000000 4 C 1.353278 2.137814 2.136029 0.000000 5 H 2.134630 3.095826 2.502875 1.083338 0.000000 6 H 2.136720 2.509855 3.095754 1.082878 1.817699 7 C 3.090810 3.849953 3.314082 2.753311 2.722745 8 H 3.912904 4.787155 3.957386 3.461084 3.095622 9 C 2.947729 3.567747 3.570699 2.200000 2.386596 10 H 3.709691 4.367346 4.354872 2.647891 2.557380 11 H 2.846007 3.136892 3.677257 2.311709 2.913991 12 C 2.776433 3.366251 2.730702 3.105309 3.333603 13 H 3.494855 4.130017 3.120598 3.929822 3.974391 14 C 2.250018 2.416447 2.406169 2.993535 3.614720 15 H 2.327654 2.190117 2.901951 2.875896 3.709968 16 H 2.710308 2.635961 2.590735 3.761440 4.399449 6 7 8 9 10 6 H 0.000000 7 C 3.356668 0.000000 8 H 4.104965 1.090182 0.000000 9 C 2.381942 1.354992 2.132040 0.000000 10 H 2.575228 2.135035 2.488858 1.082183 0.000000 11 H 2.193482 2.148488 3.103795 1.085155 1.810133 12 C 3.875946 1.443633 2.165571 2.442831 3.433574 13 H 4.812549 2.165218 2.424521 3.388984 4.282485 14 C 3.626966 2.442748 3.388839 2.863080 3.939215 15 H 3.189094 2.758510 3.829077 2.665777 3.694990 16 H 4.432223 3.433193 4.282418 3.937090 5.008160 11 12 13 14 15 11 H 0.000000 12 C 2.758126 0.000000 13 H 3.828809 1.090472 0.000000 14 C 2.667136 1.353508 2.130890 0.000000 15 H 2.072414 2.148736 3.104660 1.084279 0.000000 16 H 3.694894 2.134943 2.489898 1.081468 1.808520 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 -1.421363 -0.848396 -0.252658 2 1 0 -1.786048 -1.476450 0.549159 3 1 0 -1.121906 -1.391809 -1.139587 4 6 0 -1.580650 0.495473 -0.250576 5 1 0 -1.431041 1.091900 -1.142492 6 1 0 -2.100381 1.013641 0.545669 7 6 0 1.146557 0.871262 -0.293583 8 1 0 1.644640 1.437271 -1.081011 9 6 0 0.239112 1.460692 0.521966 10 1 0 -0.007951 2.511023 0.438994 11 1 0 -0.101722 1.012065 1.449396 12 6 0 1.339582 -0.559394 -0.300009 13 1 0 1.969065 -0.965419 -1.092489 14 6 0 0.628015 -1.375835 0.511828 15 1 0 0.168966 -1.042550 1.435872 16 1 0 0.658856 -2.452489 0.414683 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3267018 3.7361769 2.3860933 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.685986507556 -1.603235452677 -0.477454507445 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 H2 Shell 2 S 6 bf 5 - 5 -3.375142399938 -2.790086750117 1.037760031247 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 H3 Shell 3 S 6 bf 6 - 6 -2.120095755973 -2.630137732604 -2.153507416759 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 C4 Shell 4 SP 6 bf 7 - 10 -2.986994812424 0.936309199246 -0.473520097636 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 H5 Shell 5 S 6 bf 11 - 11 -2.704275603806 2.063392621280 -2.158997071175 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 H6 Shell 6 S 6 bf 12 - 12 -3.969145032854 1.915503845197 1.031164887044 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 C7 Shell 7 SP 6 bf 13 - 16 2.166678304248 1.646446419443 -0.554791549433 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 H8 Shell 8 S 6 bf 17 - 17 3.107919772897 2.716049421589 -2.042814818799 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 C9 Shell 9 SP 6 bf 18 - 21 0.451856822469 2.760307419003 0.986372708516 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 H10 Shell 10 S 6 bf 22 - 22 -0.015024605784 4.745145797527 0.829578351818 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 23 - 23 -0.192226892629 1.912525859692 2.738961415938 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 C12 Shell 12 SP 6 bf 24 - 27 2.531443924678 -1.057101954413 -0.566934929563 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 H13 Shell 13 S 6 bf 28 - 28 3.720993677474 -1.824377237943 -2.064505095352 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 C14 Shell 14 SP 6 bf 29 - 32 1.186775716640 -2.599950581853 0.967214664981 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 H15 Shell 15 S 6 bf 33 - 33 0.319299418137 -1.970134280512 2.713404759717 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 1.245056734147 -4.634531836610 0.783637219801 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 143.4679297201 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(RPM6) = 0.106767302512 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 1.0051 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=3.32D-01 Max=2.83D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.94D-02 Max=2.02D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=6.03D-03 Max=4.40D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.09D-03 Max=7.58D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.38D-04 Max=7.59D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=2.29D-05 Max=2.07D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=5.13D-06 Max=5.29D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 44 RMS=9.72D-07 Max=7.99D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 5 RMS=1.45D-07 Max=7.10D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 1 RMS=2.07D-08 Max=9.35D-08 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.05D-09 Max=1.01D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 49.70 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 -- -1.05812 -0.95887 -0.93402 -0.80528 -0.75249 Alpha occ. eigenvalues -- -0.66117 -0.62070 -0.58864 -0.53766 -0.51572 Alpha occ. eigenvalues -- -0.50826 -0.46068 -0.45413 -0.43917 -0.42911 Alpha occ. eigenvalues -- -0.33896 -0.33318 Alpha virt. eigenvalues -- 0.01617 0.03947 0.09139 0.17555 0.19500 Alpha virt. eigenvalues -- 0.20986 0.21578 0.21707 0.21992 0.22134 Alpha virt. eigenvalues -- 0.22894 0.23588 0.23746 0.23856 0.24648 Alpha virt. eigenvalues -- 0.24664 0.24897 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05812 -0.95887 -0.93402 -0.80528 -0.75249 1 1 C 1S 0.27204 0.50808 -0.13165 -0.12185 -0.40948 2 1PX 0.03425 -0.05282 -0.03135 0.05181 -0.01532 3 1PY 0.07144 0.15268 0.05974 -0.06562 0.29087 4 1PZ 0.01185 -0.00201 -0.00755 0.05457 -0.00304 5 2 H 1S 0.11229 0.20223 -0.08301 -0.01316 -0.29443 6 3 H 1S 0.11736 0.18933 -0.08563 -0.05374 -0.27670 7 4 C 1S 0.27652 0.51970 0.06754 -0.10666 0.41015 8 1PX 0.05111 -0.01512 0.02137 0.03468 -0.05947 9 1PY -0.05825 -0.15240 0.08735 0.08677 0.28442 10 1PZ 0.01229 -0.00186 0.00993 0.05671 0.00077 11 5 H 1S 0.11969 0.19795 0.06106 -0.04503 0.27672 12 6 H 1S 0.11468 0.21078 0.05756 -0.00269 0.29370 13 7 C 1S 0.42101 -0.27420 0.31469 -0.28354 -0.16670 14 1PX -0.07998 -0.02374 -0.10835 -0.17301 -0.00113 15 1PY -0.06767 0.06432 0.19257 0.18029 -0.11131 16 1PZ 0.06450 -0.01314 0.07256 0.18477 -0.01228 17 8 H 1S 0.14018 -0.11032 0.14233 -0.19682 -0.10504 18 9 C 1S 0.35646 -0.08083 0.47415 0.35887 -0.03425 19 1PX 0.05299 -0.10996 0.06449 -0.08394 -0.15427 20 1PY -0.09341 0.02777 0.00940 0.07599 0.00717 21 1PZ -0.06309 0.03789 -0.06883 0.12411 0.05749 22 10 H 1S 0.12329 -0.01186 0.22142 0.21441 0.01252 23 11 H 1S 0.16523 -0.00008 0.17026 0.23383 0.04392 24 12 C 1S 0.41793 -0.30750 -0.28951 -0.27714 0.17470 25 1PX -0.09316 0.00132 0.05449 -0.11851 0.03736 26 1PY 0.04601 -0.04395 0.22001 -0.22563 -0.10204 27 1PZ 0.06435 -0.02165 -0.07024 0.18396 -0.00022 28 13 H 1S 0.13892 -0.12503 -0.13138 -0.19339 0.11468 29 14 C 1S 0.34801 -0.13699 -0.46582 0.36326 0.02206 30 1PX 0.02730 -0.10002 -0.05327 -0.05825 0.14554 31 1PY 0.10521 -0.05683 -0.00558 -0.09543 0.04390 32 1PZ -0.06155 0.04652 0.06586 0.12051 -0.06633 33 15 H 1S 0.16182 -0.02070 -0.17137 0.23409 -0.05710 34 16 H 1S 0.11908 -0.03824 -0.21887 0.21591 -0.01523 6 7 8 9 10 O O O O O Eigenvalues -- -0.66117 -0.62070 -0.58864 -0.53766 -0.51572 1 1 C 1S -0.14230 0.02176 -0.00465 -0.02434 0.00846 2 1PX 0.00926 0.00363 -0.18037 0.14965 0.01561 3 1PY 0.10175 -0.07322 -0.06516 -0.19450 0.56127 4 1PZ 0.03270 -0.13273 0.43824 -0.20947 -0.05127 5 2 H 1S -0.08054 -0.02498 0.28128 -0.05871 -0.26278 6 3 H 1S -0.11687 0.11333 -0.24603 0.20163 -0.17143 7 4 C 1S 0.14513 0.01034 -0.00395 -0.02438 0.01212 8 1PX -0.03455 -0.01091 -0.19252 0.09803 0.15078 9 1PY 0.09353 0.06548 0.02018 0.22445 -0.54093 10 1PZ -0.04849 -0.13190 0.43911 -0.20588 -0.03956 11 5 H 1S 0.12561 0.10604 -0.24645 0.19899 -0.17873 12 6 H 1S 0.07388 -0.03192 0.28291 -0.05749 -0.25501 13 7 C 1S 0.27932 -0.00750 0.02681 -0.01802 -0.00588 14 1PX 0.04849 0.08323 0.19610 0.19498 0.11523 15 1PY 0.16786 0.31946 -0.01053 -0.25726 0.01532 16 1PZ -0.12287 -0.22736 -0.14522 -0.19190 -0.02510 17 8 H 1S 0.25740 0.23670 0.14224 0.06264 0.05733 18 9 C 1S -0.24250 0.06429 -0.01078 -0.00348 0.04215 19 1PX 0.17212 -0.01948 -0.09350 -0.26232 -0.00244 20 1PY -0.09453 0.35624 0.08693 0.01914 -0.01169 21 1PZ -0.25604 -0.14829 0.14578 0.28776 0.17705 22 10 H 1S -0.19037 0.26665 0.05965 0.04632 -0.00150 23 11 H 1S -0.24589 -0.15036 0.09787 0.22962 0.13360 24 12 C 1S -0.27889 -0.00203 0.02002 -0.01437 -0.02192 25 1PX -0.09017 0.16616 0.18120 0.11834 0.15901 26 1PY 0.14237 -0.28633 0.06646 0.30017 0.01848 27 1PZ 0.11888 -0.23337 -0.14098 -0.18862 -0.08984 28 13 H 1S -0.25298 0.24217 0.13445 0.06433 0.10050 29 14 C 1S 0.24388 0.05858 -0.00504 -0.00375 0.02655 30 1PX -0.14191 0.07565 -0.06847 -0.24900 -0.00807 31 1PY -0.14682 -0.34217 -0.11272 -0.08079 -0.13527 32 1PZ 0.24843 -0.15655 0.14696 0.29013 0.14697 33 15 H 1S 0.24113 -0.15410 0.10138 0.23428 0.08041 34 16 H 1S 0.19657 0.26041 0.06406 0.03937 0.09786 11 12 13 14 15 O O O O O Eigenvalues -- -0.50826 -0.46068 -0.45413 -0.43917 -0.42911 1 1 C 1S 0.01497 0.00619 0.02107 -0.00800 -0.00444 2 1PX 0.00469 0.07873 -0.29139 0.14707 0.16772 3 1PY 0.08393 -0.00177 -0.09386 -0.04066 0.02498 4 1PZ 0.02587 -0.24868 -0.17068 0.03809 -0.39794 5 2 H 1S -0.01642 -0.17472 0.02942 0.00212 -0.30351 6 3 H 1S -0.04702 0.18659 0.07564 0.01891 0.29287 7 4 C 1S -0.01156 -0.00459 0.02145 -0.00483 0.00429 8 1PX 0.01535 -0.10302 -0.30544 0.14054 -0.16911 9 1PY -0.08351 -0.01257 0.02427 0.07588 -0.01780 10 1PZ -0.03827 0.22887 -0.19449 0.02357 0.39861 11 5 H 1S -0.00732 -0.17425 0.09618 0.03057 -0.29460 12 6 H 1S -0.05907 0.17693 0.01917 -0.00981 0.30369 13 7 C 1S -0.05631 0.07724 0.01969 -0.05017 -0.02116 14 1PX 0.17630 0.24751 0.30258 -0.05606 -0.11009 15 1PY 0.03932 0.05547 0.16001 0.41604 0.00512 16 1PZ -0.22867 -0.20344 0.29389 -0.16922 0.12294 17 8 H 1S 0.16454 0.27936 0.02123 0.23419 -0.13285 18 9 C 1S -0.04541 -0.04200 0.00168 -0.00698 0.00061 19 1PX -0.13889 -0.10601 0.31390 -0.00747 0.10052 20 1PY 0.47445 -0.08219 0.02263 -0.33048 0.07965 21 1PZ -0.05181 0.31935 0.23379 0.06300 -0.19511 22 10 H 1S 0.34240 -0.08766 -0.05313 -0.27403 0.05673 23 11 H 1S -0.14713 0.23497 0.06446 0.17931 -0.16176 24 12 C 1S 0.05274 -0.07458 0.02350 -0.05130 0.01990 25 1PX -0.13597 -0.22931 0.35334 0.05171 0.10597 26 1PY -0.01052 -0.01714 -0.07418 -0.41555 0.01379 27 1PZ 0.22123 0.22706 0.26771 -0.16218 -0.12832 28 13 H 1S -0.14315 -0.27967 0.04627 0.22516 0.14320 29 14 C 1S 0.05531 0.04153 -0.00088 -0.00640 -0.00086 30 1PX 0.01509 0.14681 0.28895 -0.08221 -0.12009 31 1PY 0.47862 -0.04533 0.05722 0.31265 0.06406 32 1PZ 0.10380 -0.30403 0.25033 0.05905 0.19676 33 15 H 1S 0.17597 -0.23277 0.07652 0.17137 0.16728 34 16 H 1S -0.33030 0.08483 -0.05729 -0.26939 -0.06979 16 17 18 19 20 O O V V V Eigenvalues -- -0.33896 -0.33318 0.01617 0.03947 0.09139 1 1 C 1S 0.06856 -0.00739 0.02804 -0.03786 0.03609 2 1PX 0.41019 0.37483 0.17842 -0.53064 0.33041 3 1PY -0.03614 0.03631 -0.00694 -0.02209 0.00830 4 1PZ 0.13588 0.16971 0.07295 -0.20743 0.13399 5 2 H 1S 0.02758 -0.01593 0.03213 0.03332 0.00288 6 3 H 1S 0.05622 -0.03994 0.02736 0.02542 0.00150 7 4 C 1S 0.03514 0.06569 0.02205 0.04849 -0.04181 8 1PX 0.51347 0.13040 0.07528 0.53610 -0.33217 9 1PY 0.11807 0.08191 0.03122 0.11470 -0.07473 10 1PZ 0.21584 0.02775 0.03544 0.21576 -0.13946 11 5 H 1S -0.00709 0.06879 0.03336 -0.02315 -0.00321 12 6 H 1S 0.00141 0.03518 0.04085 -0.03167 -0.00481 13 7 C 1S 0.00502 0.00301 -0.00634 0.01467 0.05001 14 1PX 0.12707 0.37047 -0.30252 0.27342 0.33537 15 1PY 0.00369 0.08130 -0.08638 0.03359 0.04420 16 1PZ 0.08184 0.35064 -0.25726 0.21428 0.29909 17 8 H 1S 0.00549 -0.04162 -0.02286 -0.00925 -0.00377 18 9 C 1S -0.02541 -0.06284 -0.05209 -0.01707 0.03502 19 1PX -0.12687 0.42957 0.45337 -0.04462 -0.33739 20 1PY -0.02365 0.20131 0.17311 -0.00491 -0.12457 21 1PZ -0.13596 0.24848 0.30312 -0.03743 -0.19922 22 10 H 1S 0.00136 0.03499 0.00660 -0.00128 0.01767 23 11 H 1S -0.07067 -0.05473 0.01834 -0.05500 -0.01262 24 12 C 1S 0.00444 0.00204 -0.00496 -0.01507 -0.04883 25 1PX 0.38510 -0.10849 -0.27869 -0.31749 -0.33253 26 1PY 0.03174 0.01190 0.00957 -0.03711 -0.04516 27 1PZ 0.33871 -0.12589 -0.22845 -0.25105 -0.29371 28 13 H 1S -0.03325 0.02816 -0.02377 0.00515 0.00544 29 14 C 1S -0.06089 0.01058 -0.04954 0.01003 -0.03003 30 1PX 0.33327 -0.36689 0.47740 0.12422 0.34205 31 1PY -0.07846 0.03804 -0.05185 -0.00120 -0.03223 32 1PZ 0.14216 -0.25203 0.29861 0.08975 0.19110 33 15 H 1S -0.08209 -0.02606 0.00850 0.05326 0.01280 34 16 H 1S 0.03396 -0.01661 0.00497 -0.00212 -0.01709 21 22 23 24 25 V V V V V Eigenvalues -- 0.17555 0.19500 0.20986 0.21578 0.21707 1 1 C 1S 0.00515 0.00898 -0.02352 0.10570 0.02134 2 1PX -0.00164 0.00473 0.15683 -0.01479 0.01132 3 1PY 0.00536 -0.00654 0.03979 0.59668 0.00594 4 1PZ 0.00136 -0.00254 -0.39336 0.01015 -0.05288 5 2 H 1S 0.00238 0.00006 0.40628 0.23302 0.04484 6 3 H 1S -0.00021 -0.01423 -0.36313 0.22214 -0.06507 7 4 C 1S -0.00437 0.00820 -0.02520 -0.09621 0.01465 8 1PX -0.00034 0.00422 0.16940 -0.13135 0.00246 9 1PY 0.00598 0.00615 -0.00140 0.58938 0.03819 10 1PZ -0.00036 -0.00353 -0.40385 -0.00893 -0.05648 11 5 H 1S 0.00045 -0.01317 -0.36977 -0.22945 -0.08338 12 6 H 1S -0.00434 0.00118 0.41713 -0.24403 0.02931 13 7 C 1S -0.21458 0.01922 0.03750 -0.02564 -0.26197 14 1PX -0.09646 -0.27074 -0.01677 -0.03494 0.13431 15 1PY 0.57554 -0.01141 0.02319 -0.01037 -0.12584 16 1PZ 0.02724 0.29744 0.01504 0.02623 -0.11955 17 8 H 1S -0.07922 0.35539 -0.01936 0.06268 0.11444 18 9 C 1S -0.01170 -0.09953 -0.03094 0.05177 0.14233 19 1PX -0.10907 -0.20214 -0.02218 -0.02259 0.18340 20 1PY 0.17415 -0.00120 0.05157 0.00650 -0.41848 21 1PZ -0.00242 0.30801 -0.00776 0.04974 -0.00329 22 10 H 1S -0.24162 0.07198 -0.03188 -0.04204 0.32206 23 11 H 1S 0.08557 -0.25793 0.03838 -0.07991 -0.22565 24 12 C 1S 0.21685 0.01147 0.03427 0.04326 -0.22733 25 1PX -0.06301 -0.25784 -0.00758 0.03023 0.08342 26 1PY 0.57910 -0.06514 -0.02465 -0.01125 0.16234 27 1PZ -0.01936 0.29666 0.01206 -0.02007 -0.11048 28 13 H 1S 0.08065 0.35693 -0.01937 -0.07121 0.10047 29 14 C 1S 0.01132 -0.09658 -0.02951 -0.05322 0.12593 30 1PX 0.05705 -0.19174 -0.00418 0.01612 0.05566 31 1PY 0.19212 -0.05556 -0.05348 -0.02233 0.43234 32 1PZ 0.00756 0.29956 -0.01303 -0.04603 0.01096 33 15 H 1S -0.08718 -0.25221 0.04150 0.08954 -0.22088 34 16 H 1S 0.23876 0.06800 -0.03124 0.01023 0.31942 26 27 28 29 30 V V V V V Eigenvalues -- 0.21992 0.22134 0.22894 0.23588 0.23746 1 1 C 1S 0.00503 0.07009 0.07733 0.02743 -0.49929 2 1PX 0.01357 -0.02419 0.00481 -0.00644 0.10539 3 1PY 0.02702 0.11953 -0.07168 -0.02604 -0.14395 4 1PZ -0.00335 0.01570 -0.01405 0.01708 -0.08650 5 2 H 1S 0.01624 0.00331 -0.05733 -0.05055 0.36065 6 3 H 1S 0.00577 0.02133 -0.09297 -0.02129 0.19984 7 4 C 1S -0.00520 -0.07039 0.09462 -0.03815 0.51941 8 1PX -0.01891 -0.00337 -0.01542 0.01414 -0.07613 9 1PY 0.02298 0.12199 0.04792 -0.03162 -0.15026 10 1PZ 0.00132 -0.01672 -0.01912 -0.01541 0.07811 11 5 H 1S -0.00786 -0.02264 -0.09596 0.03266 -0.22489 12 6 H 1S -0.01360 -0.00134 -0.05769 0.05888 -0.37687 13 7 C 1S -0.32686 0.33922 -0.01241 0.07677 0.04556 14 1PX 0.24178 0.12358 0.08773 -0.04125 0.03248 15 1PY -0.06551 -0.01862 -0.04341 -0.27384 -0.01154 16 1PZ -0.18956 -0.16995 -0.10719 0.11609 -0.04977 17 8 H 1S 0.05261 -0.41503 -0.06730 0.15750 -0.06604 18 9 C 1S 0.19201 -0.14144 0.43049 0.18965 0.04809 19 1PX 0.25594 0.00511 -0.06778 -0.07465 -0.00251 20 1PY -0.04032 0.14870 0.10806 0.35876 0.03892 21 1PZ -0.34707 -0.11685 0.13235 -0.03555 0.01239 22 10 H 1S -0.09071 -0.03994 -0.38476 -0.44031 -0.04715 23 11 H 1S 0.21580 0.28578 -0.33992 0.00239 -0.02276 24 12 C 1S 0.33615 -0.35209 -0.03396 -0.10543 -0.05375 25 1PX -0.22583 -0.11530 0.07197 0.10072 -0.03657 26 1PY -0.13560 -0.04422 0.04276 -0.23393 -0.01560 27 1PZ 0.20408 0.17179 -0.10003 -0.10352 0.05852 28 13 H 1S -0.04523 0.42788 -0.05534 -0.11878 0.08203 29 14 C 1S -0.20062 0.13573 0.40746 -0.21258 -0.06893 30 1PX -0.23962 -0.03979 -0.04364 -0.00317 0.00372 31 1PY -0.13833 0.15440 -0.09007 0.37532 0.03880 32 1PZ 0.34714 0.10805 0.12933 0.01080 -0.02566 33 15 H 1S -0.20415 -0.27858 -0.33576 0.03398 0.04862 34 16 H 1S 0.07069 0.05517 -0.34228 0.46196 0.06145 31 32 33 34 V V V V Eigenvalues -- 0.23856 0.24648 0.24664 0.24897 1 1 C 1S -0.02921 -0.13571 -0.36896 0.09413 2 1PX -0.00355 0.12901 -0.10523 0.00090 3 1PY 0.02732 0.20983 0.20027 -0.02780 4 1PZ -0.00213 -0.33973 0.30512 0.01255 5 2 H 1S 0.03088 0.43351 0.10635 -0.09644 6 3 H 1S 0.02741 -0.10264 0.56585 -0.06964 7 4 C 1S -0.03937 -0.30773 -0.20300 -0.06120 8 1PX 0.00408 -0.09334 0.15289 -0.00084 9 1PY -0.02257 -0.16717 -0.21932 -0.00182 10 1PZ 0.00075 0.37659 -0.24266 -0.01434 11 5 H 1S 0.03343 0.55626 0.03467 0.03697 12 6 H 1S 0.03509 -0.01193 0.42162 0.06322 13 7 C 1S -0.31223 0.01302 -0.00052 0.03341 14 1PX -0.02005 0.02545 0.03517 0.18008 15 1PY -0.23921 0.00337 0.01510 0.07125 16 1PZ 0.11202 -0.02093 -0.03402 -0.25488 17 8 H 1S 0.37770 -0.03409 -0.03763 -0.25308 18 9 C 1S 0.09833 0.06264 0.08290 0.31495 19 1PX 0.12913 -0.02511 -0.02139 -0.02105 20 1PY 0.13893 -0.01293 -0.02704 -0.11034 21 1PZ -0.23686 0.03627 0.04177 0.15495 22 10 H 1S -0.17989 -0.03857 -0.03537 -0.09844 23 11 H 1S 0.17615 -0.08054 -0.10751 -0.38344 24 12 C 1S -0.30177 -0.00646 0.00751 -0.03195 25 1PX -0.08463 0.01664 0.01455 -0.19781 26 1PY 0.24805 -0.00533 0.00358 0.01677 27 1PZ 0.11330 -0.01084 -0.00378 0.26095 28 13 H 1S 0.37795 -0.01039 -0.01591 0.25699 29 14 C 1S 0.11780 0.04448 0.05002 -0.33605 30 1PX 0.16705 -0.01787 -0.02826 0.05842 31 1PY -0.12881 0.01398 0.00266 -0.10173 32 1PZ -0.24738 0.02367 0.03227 -0.16422 33 15 H 1S 0.18241 -0.06284 -0.06913 0.40783 34 16 H 1S -0.22028 -0.01644 -0.03504 0.10964 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11792 2 1PX 0.00101 1.02556 3 1PY -0.06303 0.00267 1.02893 4 1PZ -0.00469 -0.03854 0.00096 1.11830 5 2 H 1S 0.55568 -0.26504 -0.44936 0.62272 0.86159 6 3 H 1S 0.55574 0.24357 -0.38538 -0.67212 -0.00985 7 4 C 1S 0.31583 -0.00179 0.50737 0.02399 -0.00679 8 1PX 0.11004 0.77750 0.12963 0.26586 -0.01209 9 1PY -0.49538 0.20984 -0.60624 0.04698 0.01555 10 1PZ 0.01982 0.27068 0.01696 0.21655 -0.01621 11 5 H 1S -0.00520 -0.01134 -0.01451 0.00522 0.08460 12 6 H 1S -0.00665 -0.01075 -0.01794 -0.01729 -0.02599 13 7 C 1S -0.00436 -0.01165 -0.00142 -0.00434 0.00153 14 1PX 0.01935 0.17149 0.00475 0.06676 -0.00215 15 1PY 0.00528 0.03521 -0.00098 0.01477 -0.00210 16 1PZ 0.01368 0.12703 0.00279 0.04828 -0.00143 17 8 H 1S 0.00240 0.00165 0.00080 0.00058 0.00100 18 9 C 1S -0.00390 -0.03622 -0.00272 -0.01553 0.00388 19 1PX -0.00609 0.01396 0.01648 0.00627 -0.01915 20 1PY 0.00350 0.01191 0.01003 0.00544 -0.01030 21 1PZ -0.01032 -0.01829 0.00820 -0.00958 -0.01357 22 10 H 1S 0.00764 -0.00550 0.00964 -0.00157 -0.00101 23 11 H 1S -0.00344 -0.04699 -0.00049 -0.01554 0.00511 24 12 C 1S -0.00209 -0.00038 0.00084 0.00627 0.00506 25 1PX 0.02336 -0.00676 -0.02591 0.00056 0.02837 26 1PY 0.00014 -0.00146 0.00118 -0.00679 -0.00093 27 1PZ 0.02460 -0.00317 -0.02159 0.00336 0.02425 28 13 H 1S 0.00055 0.01413 0.00296 0.00333 0.00037 29 14 C 1S -0.00625 0.07432 0.00531 0.01992 -0.00060 30 1PX -0.05349 -0.25811 0.01380 -0.10514 -0.02778 31 1PY 0.01713 0.05098 0.00555 0.01447 -0.00348 32 1PZ -0.03870 -0.13859 0.01327 -0.06697 -0.01663 33 15 H 1S 0.00604 0.02947 0.00439 0.01906 0.01556 34 16 H 1S -0.00347 0.00243 -0.00019 0.00217 0.00767 6 7 8 9 10 6 3 H 1S 0.85423 7 4 C 1S -0.00534 1.11769 8 1PX -0.01256 -0.01271 1.02383 9 1PY 0.01198 0.06152 -0.00503 1.02709 10 1PZ 0.00588 -0.00400 -0.03839 -0.01099 1.11694 11 5 H 1S -0.02572 0.55496 0.13765 0.43110 -0.67493 12 6 H 1S 0.08451 0.55494 -0.37366 0.37033 0.61915 13 7 C 1S 0.00153 -0.00197 -0.00050 -0.00067 0.00663 14 1PX -0.00016 0.02380 -0.01350 0.02283 -0.00038 15 1PY 0.00094 0.00642 -0.00299 0.00759 0.00706 16 1PZ 0.00138 0.02613 -0.00975 0.02092 0.00427 17 8 H 1S 0.00211 0.00079 0.01451 0.00051 0.00359 18 9 C 1S 0.00406 -0.00372 0.08123 0.01555 0.02363 19 1PX -0.01844 -0.05578 -0.23214 -0.07616 -0.10336 20 1PY -0.00981 -0.03442 -0.11400 -0.02664 -0.04285 21 1PZ -0.01161 -0.04329 -0.13549 -0.04871 -0.06769 22 10 H 1S -0.00139 -0.00379 0.00414 0.00129 0.00254 23 11 H 1S 0.00192 0.00597 0.02902 0.00199 0.01808 24 12 C 1S 0.00177 -0.00444 -0.01161 -0.00152 -0.00452 25 1PX 0.02081 0.02069 0.15719 0.03683 0.06328 26 1PY -0.00063 -0.00025 0.00993 0.00032 0.00253 27 1PZ 0.01399 0.01401 0.11339 0.02678 0.04428 28 13 H 1S 0.00694 0.00255 0.00167 -0.00035 0.00073 29 14 C 1S 0.00819 -0.00391 -0.03414 -0.00581 -0.01461 30 1PX -0.01985 -0.00570 0.02323 -0.01356 0.00798 31 1PY 0.00033 -0.00459 -0.01060 0.00260 -0.00419 32 1PZ -0.01536 -0.01065 -0.01455 -0.01249 -0.00910 33 15 H 1S -0.00286 -0.00348 -0.04217 -0.01057 -0.01464 34 16 H 1S 0.00819 0.00698 -0.00013 -0.00924 -0.00046 11 12 13 14 15 11 5 H 1S 0.85462 12 6 H 1S -0.01048 0.86146 13 7 C 1S 0.00167 0.00590 1.10266 14 1PX 0.02273 0.03008 0.04802 1.00044 15 1PY 0.00661 0.00943 0.03034 0.02400 0.99483 16 1PZ 0.01582 0.02765 -0.03870 -0.00765 -0.02705 17 8 H 1S 0.00715 0.00039 0.56708 0.36080 0.41576 18 9 C 1S 0.00808 -0.00033 0.31216 -0.37688 0.20007 19 1PX -0.01855 -0.02976 0.35490 0.23934 0.33129 20 1PY -0.00539 -0.00391 -0.22196 0.37724 0.02330 21 1PZ -0.01490 -0.01713 -0.28576 0.60756 -0.11155 22 10 H 1S 0.00771 0.00780 -0.01376 0.01537 0.00137 23 11 H 1S -0.00231 0.01329 0.00260 0.02596 -0.00374 24 12 C 1S 0.00145 0.00161 0.27115 0.07571 -0.47379 25 1PX -0.00002 -0.00279 -0.05207 0.25745 0.10503 26 1PY -0.00101 0.00140 0.47676 0.14224 -0.64614 27 1PZ 0.00116 -0.00156 0.03285 0.15708 -0.01005 28 13 H 1S 0.00202 0.00119 -0.02104 -0.00968 0.02187 29 14 C 1S 0.00386 0.00408 -0.00318 -0.00509 0.00872 30 1PX -0.02112 -0.02299 0.00063 0.00613 0.02264 31 1PY 0.00472 0.00532 -0.01600 -0.01805 0.02134 32 1PZ -0.01255 -0.01423 -0.00844 -0.00847 -0.00082 33 15 H 1S 0.00211 0.00470 -0.01892 -0.02435 0.02081 34 16 H 1S -0.00138 -0.00122 0.05118 0.01371 -0.07253 16 17 18 19 20 16 1PZ 1.04533 17 8 H 1S -0.58429 0.86280 18 9 C 1S 0.27621 -0.01122 1.12340 19 1PX 0.68526 -0.01640 -0.04007 0.99464 20 1PY -0.05579 0.00292 0.02504 -0.00268 1.09666 21 1PZ 0.10788 0.01971 0.03689 -0.02266 -0.05006 22 10 H 1S -0.00293 -0.02086 0.55321 -0.17166 0.79248 23 11 H 1S -0.00394 0.08404 0.55318 -0.26430 -0.36776 24 12 C 1S 0.02800 -0.02091 -0.00314 -0.00350 0.01557 25 1PX 0.15040 -0.00379 -0.00253 0.00880 0.01425 26 1PY 0.04367 -0.02328 -0.00939 -0.02643 0.01866 27 1PZ 0.21569 -0.00949 -0.01361 -0.01151 -0.00021 28 13 H 1S -0.00910 -0.01329 0.03879 0.05262 -0.02012 29 14 C 1S -0.01371 0.03904 -0.02732 0.02334 0.02499 30 1PX -0.01160 0.04494 0.03187 -0.20203 -0.08395 31 1PY -0.00293 0.03353 -0.01835 0.02570 0.01444 32 1PZ -0.00643 -0.02064 0.00949 -0.11796 -0.04868 33 15 H 1S -0.01749 0.00779 0.00342 0.00269 -0.01504 34 16 H 1S 0.01021 -0.01303 0.01099 -0.00943 -0.00847 21 22 23 24 25 21 1PZ 1.06678 22 10 H 1S -0.08631 0.86165 23 11 H 1S 0.67049 -0.00596 0.84688 24 12 C 1S -0.00820 0.05111 -0.01870 1.10236 25 1PX -0.00725 -0.00702 -0.01818 0.05338 1.00969 26 1PY -0.00146 0.07320 -0.02626 -0.01604 -0.01857 27 1PZ -0.00533 0.01010 -0.01777 -0.03984 -0.01751 28 13 H 1S -0.02083 -0.01304 0.00782 0.56681 0.45769 29 14 C 1S 0.00777 0.01114 0.00361 0.31342 -0.30395 30 1PX -0.12644 -0.01211 -0.00220 0.28032 0.41304 31 1PY 0.01679 0.00588 0.01545 0.31124 -0.27640 32 1PZ -0.11554 -0.00070 0.00265 -0.28493 0.55717 33 15 H 1S 0.00280 -0.00078 0.04675 0.00256 0.02300 34 16 H 1S -0.00044 0.00427 -0.00109 -0.01385 0.01384 26 27 28 29 30 26 1PY 0.98164 27 1PZ 0.02373 1.04203 28 13 H 1S -0.29957 -0.58784 0.86332 29 14 C 1S -0.29615 0.27976 -0.01124 1.12321 30 1PX -0.22895 0.64315 -0.01507 -0.03182 1.00581 31 1PY -0.14717 0.23427 -0.00733 -0.03519 -0.02343 32 1PZ 0.26838 0.11202 0.01980 0.03671 -0.03296 33 15 H 1S 0.01061 -0.00465 0.08443 0.55352 -0.35903 34 16 H 1S 0.00256 -0.00395 -0.02089 0.55378 0.03924 31 32 33 34 31 1PY 1.09080 32 1PZ 0.04284 1.06922 33 15 H 1S 0.27861 0.66924 0.84666 34 16 H 1S -0.80831 -0.09650 -0.00522 0.86105 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11792 2 1PX 0.00000 1.02556 3 1PY 0.00000 0.00000 1.02893 4 1PZ 0.00000 0.00000 0.00000 1.11830 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86159 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 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 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 3 H 1S 0.85423 7 4 C 1S 0.00000 1.11769 8 1PX 0.00000 0.00000 1.02383 9 1PY 0.00000 0.00000 0.00000 1.02709 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.11694 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 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 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 5 H 1S 0.85462 12 6 H 1S 0.00000 0.86146 13 7 C 1S 0.00000 0.00000 1.10266 14 1PX 0.00000 0.00000 0.00000 1.00044 15 1PY 0.00000 0.00000 0.00000 0.00000 0.99483 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 1.04533 17 8 H 1S 0.00000 0.86280 18 9 C 1S 0.00000 0.00000 1.12340 19 1PX 0.00000 0.00000 0.00000 0.99464 20 1PY 0.00000 0.00000 0.00000 0.00000 1.09666 21 1PZ 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 1PZ 1.06678 22 10 H 1S 0.00000 0.86165 23 11 H 1S 0.00000 0.00000 0.84688 24 12 C 1S 0.00000 0.00000 0.00000 1.10236 25 1PX 0.00000 0.00000 0.00000 0.00000 1.00969 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 1PY 0.98164 27 1PZ 0.00000 1.04203 28 13 H 1S 0.00000 0.00000 0.86332 29 14 C 1S 0.00000 0.00000 0.00000 1.12321 30 1PX 0.00000 0.00000 0.00000 0.00000 1.00581 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 1PY 1.09080 32 1PZ 0.00000 1.06922 33 15 H 1S 0.00000 0.00000 0.84666 34 16 H 1S 0.00000 0.00000 0.00000 0.86105 Gross orbital populations: 1 1 1 C 1S 1.11792 2 1PX 1.02556 3 1PY 1.02893 4 1PZ 1.11830 5 2 H 1S 0.86159 6 3 H 1S 0.85423 7 4 C 1S 1.11769 8 1PX 1.02383 9 1PY 1.02709 10 1PZ 1.11694 11 5 H 1S 0.85462 12 6 H 1S 0.86146 13 7 C 1S 1.10266 14 1PX 1.00044 15 1PY 0.99483 16 1PZ 1.04533 17 8 H 1S 0.86280 18 9 C 1S 1.12340 19 1PX 0.99464 20 1PY 1.09666 21 1PZ 1.06678 22 10 H 1S 0.86165 23 11 H 1S 0.84688 24 12 C 1S 1.10236 25 1PX 1.00969 26 1PY 0.98164 27 1PZ 1.04203 28 13 H 1S 0.86332 29 14 C 1S 1.12321 30 1PX 1.00581 31 1PY 1.09080 32 1PZ 1.06922 33 15 H 1S 0.84666 34 16 H 1S 0.86105 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.290710 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.861586 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.854229 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.285543 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.854620 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861462 7 C 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 C 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 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 C 4.143266 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862799 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.281482 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861651 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.846878 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.135721 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 3 H 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 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 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 C 0.000000 0.000000 0.000000 0.000000 13 H 0.863316 0.000000 0.000000 0.000000 14 C 0.000000 4.289034 0.000000 0.000000 15 H 0.000000 0.000000 0.846657 0.000000 16 H 0.000000 0.000000 0.000000 0.861047 Mulliken charges: 1 1 C -0.290710 2 H 0.138414 3 H 0.145771 4 C -0.285543 5 H 0.145380 6 H 0.138538 7 C -0.143266 8 H 0.137201 9 C -0.281482 10 H 0.138349 11 H 0.153122 12 C -0.135721 13 H 0.136684 14 C -0.289034 15 H 0.153343 16 H 0.138953 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006524 4 C -0.001624 7 C -0.006065 9 C 0.009988 12 C 0.000963 14 C 0.003262 APT charges: 1 1 C -0.304893 2 H 0.156680 3 H 0.144609 4 C -0.295432 5 H 0.143757 6 H 0.156578 7 C -0.185498 8 H 0.154486 9 C -0.280526 10 H 0.172179 11 H 0.136206 12 C -0.162559 13 H 0.151829 14 C -0.297400 15 H 0.138093 16 H 0.171903 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.003604 4 C 0.004903 7 C -0.031012 9 C 0.027859 12 C -0.010730 14 C 0.012596 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2823 Y= -0.0022 Z= 0.1249 Tot= 0.3087 N-N= 1.434679297201D+02 E-N=-2.449089654058D+02 KE=-2.102105730224D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.058121 -1.072607 2 O -0.958870 -0.975261 3 O -0.934018 -0.943548 4 O -0.805278 -0.816320 5 O -0.752489 -0.778728 6 O -0.661175 -0.681873 7 O -0.620702 -0.611861 8 O -0.588641 -0.585999 9 O -0.537655 -0.502661 10 O -0.515721 -0.491416 11 O -0.508262 -0.504616 12 O -0.460679 -0.479215 13 O -0.454134 -0.446252 14 O -0.439168 -0.446901 15 O -0.429106 -0.460007 16 O -0.338955 -0.357723 17 O -0.333178 -0.355543 18 V 0.016167 -0.263082 19 V 0.039470 -0.251671 20 V 0.091391 -0.220081 21 V 0.175551 -0.176578 22 V 0.195002 -0.202547 23 V 0.209856 -0.237608 24 V 0.215775 -0.163341 25 V 0.217066 -0.195673 26 V 0.219917 -0.164614 27 V 0.221343 -0.240261 28 V 0.228938 -0.244650 29 V 0.235875 -0.196449 30 V 0.237456 -0.233886 31 V 0.238558 -0.202742 32 V 0.246477 -0.209818 33 V 0.246645 -0.217205 34 V 0.248967 -0.209275 Total kinetic energy from orbitals=-2.102105730224D+01 Exact polarizability: 48.993 -2.151 66.304 -12.841 -1.786 33.810 Approx polarizability: 37.905 -2.040 56.122 -12.917 -1.759 26.199 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 --- -301.7720 -98.6228 -90.4992 -46.6279 -0.0192 -0.0049 Low frequencies --- 0.0391 98.1167 207.2055 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.4975414 4.1493492 3.9993305 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 -- -301.7663 90.9901 205.3947 Red. masses -- 7.1802 2.0390 3.8556 Frc consts -- 0.3852 0.0099 0.0958 IR Inten -- 9.2982 0.2195 0.8769 Atom AN X Y Z X Y Z X Y Z 1 6 0.35 -0.01 0.12 -0.06 0.01 0.18 0.03 0.21 -0.01 2 1 0.04 0.03 0.02 -0.09 0.26 0.36 0.13 0.17 -0.01 3 1 0.01 0.03 -0.02 -0.13 -0.26 0.32 0.14 0.26 0.00 4 6 0.36 0.10 0.13 0.06 0.03 -0.18 -0.09 0.20 0.02 5 1 0.01 -0.03 -0.02 0.20 -0.22 -0.32 -0.21 0.22 0.00 6 1 0.04 -0.03 0.01 0.02 0.28 -0.37 -0.18 0.13 0.01 7 6 -0.01 -0.06 -0.01 -0.01 0.02 0.05 -0.11 -0.09 -0.06 8 1 -0.01 0.04 0.07 0.00 0.08 0.10 -0.25 -0.07 -0.13 9 6 -0.31 -0.17 -0.12 -0.04 -0.05 0.07 -0.17 -0.16 -0.06 10 1 -0.34 -0.17 -0.17 -0.04 -0.04 0.14 -0.27 -0.18 -0.08 11 1 0.11 -0.02 0.12 -0.06 -0.11 0.03 0.00 -0.15 0.02 12 6 -0.03 0.05 -0.01 0.00 0.02 -0.05 0.13 -0.06 0.06 13 1 -0.01 -0.04 0.06 -0.02 0.08 -0.10 0.28 0.00 0.14 14 6 -0.33 0.09 -0.11 0.05 -0.03 -0.07 0.21 -0.11 0.05 15 1 0.09 0.06 0.12 0.09 -0.09 -0.03 0.03 -0.15 -0.03 16 1 -0.40 0.09 -0.17 0.05 -0.03 -0.14 0.33 -0.11 0.08 4 5 6 A A A Frequencies -- 235.6870 321.6588 333.9754 Red. masses -- 2.8959 2.6940 1.8808 Frc consts -- 0.0948 0.1642 0.1236 IR Inten -- 0.7327 0.8644 0.6879 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.02 0.09 0.10 0.02 0.01 0.09 0.04 0.02 2 1 -0.09 -0.01 0.10 0.14 0.02 0.03 0.17 0.01 0.03 3 1 -0.15 -0.02 0.08 0.07 0.02 -0.01 0.14 0.07 0.01 4 6 -0.10 -0.02 0.09 0.07 0.01 0.00 -0.12 0.01 -0.02 5 1 -0.14 -0.03 0.07 0.02 0.00 -0.01 -0.17 0.03 -0.01 6 1 -0.08 -0.02 0.10 0.08 0.00 0.02 -0.19 -0.04 -0.03 7 6 0.16 0.02 0.08 -0.09 -0.01 0.07 0.12 0.00 0.10 8 1 0.36 0.02 0.20 -0.06 -0.12 -0.01 0.42 0.07 0.34 9 6 -0.05 0.04 -0.16 -0.02 0.23 -0.04 -0.05 -0.04 -0.06 10 1 -0.06 0.03 -0.32 0.09 0.24 -0.28 0.05 -0.01 -0.02 11 1 -0.17 0.13 -0.17 -0.11 0.47 0.03 -0.28 -0.09 -0.17 12 6 0.17 0.03 0.09 -0.12 -0.02 0.04 -0.09 -0.03 -0.10 13 1 0.38 0.07 0.23 -0.19 0.08 -0.08 -0.38 -0.05 -0.32 14 6 -0.05 -0.05 -0.17 0.05 -0.23 -0.03 0.05 0.01 0.06 15 1 -0.17 -0.16 -0.19 0.08 -0.47 0.06 0.30 0.06 0.17 16 1 -0.06 -0.04 -0.32 0.14 -0.21 -0.27 -0.09 0.01 0.04 7 8 9 A A A Frequencies -- 464.4893 569.7795 577.0411 Red. masses -- 3.4190 1.0653 2.3515 Frc consts -- 0.4346 0.2038 0.4613 IR Inten -- 4.8594 1.0831 1.4330 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 0.04 0.10 0.00 0.00 0.04 0.00 0.00 -0.01 2 1 0.34 0.05 0.16 -0.44 -0.08 -0.23 0.06 0.01 0.03 3 1 0.32 0.03 0.12 0.48 0.08 0.15 -0.07 -0.01 -0.02 4 6 -0.25 -0.02 -0.10 0.00 0.00 0.04 0.00 0.00 0.00 5 1 -0.31 -0.04 -0.11 0.46 0.03 0.13 -0.05 -0.01 -0.02 6 1 -0.29 -0.03 -0.15 -0.43 -0.03 -0.22 0.06 0.00 0.03 7 6 -0.04 -0.02 -0.05 -0.01 -0.01 -0.01 -0.10 -0.14 0.14 8 1 -0.20 -0.08 -0.20 0.02 0.00 0.01 -0.18 -0.07 0.11 9 6 0.14 0.03 0.10 0.00 0.02 -0.01 -0.05 0.08 0.06 10 1 0.15 0.03 0.15 0.06 0.03 0.00 0.15 0.11 -0.29 11 1 0.11 -0.02 0.05 -0.07 0.03 -0.03 -0.19 0.45 0.16 12 6 0.05 -0.01 0.05 0.00 -0.01 -0.03 0.13 -0.11 -0.14 13 1 0.22 -0.03 0.20 0.04 0.00 0.00 0.17 -0.02 -0.12 14 6 -0.15 0.00 -0.09 0.00 0.00 -0.02 0.02 0.09 -0.05 15 1 -0.12 -0.02 -0.06 -0.05 0.02 -0.05 0.09 0.48 -0.14 16 1 -0.19 0.00 -0.14 0.05 -0.01 0.04 -0.20 0.07 0.27 10 11 12 A A A Frequencies -- 650.4830 768.3987 844.1951 Red. masses -- 1.1263 1.2470 1.0464 Frc consts -- 0.2808 0.4338 0.4394 IR Inten -- 24.1552 0.4380 13.0686 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.02 0.02 0.01 0.01 0.02 0.00 -0.04 2 1 0.10 0.02 0.06 0.02 0.01 0.02 -0.22 0.40 0.21 3 1 -0.06 -0.02 0.00 0.05 -0.01 0.03 0.03 -0.42 0.27 4 6 0.03 0.00 0.01 -0.02 0.00 -0.01 0.02 0.00 -0.04 5 1 -0.06 0.01 0.00 -0.04 -0.02 -0.03 -0.10 0.41 0.25 6 1 0.09 0.00 0.06 -0.03 0.00 -0.02 -0.08 -0.44 0.23 7 6 -0.04 0.00 -0.03 0.08 0.02 0.06 0.00 0.00 0.00 8 1 0.27 0.07 0.23 -0.06 0.00 -0.05 -0.02 0.00 -0.02 9 6 -0.01 0.01 -0.01 0.02 -0.02 0.02 0.00 0.00 0.00 10 1 0.30 0.11 0.27 -0.42 -0.15 -0.37 0.00 0.00 0.00 11 1 -0.27 -0.14 -0.17 0.34 0.16 0.22 -0.01 0.00 -0.01 12 6 -0.05 -0.01 -0.04 -0.08 0.00 -0.05 0.00 0.00 0.00 13 1 0.27 0.00 0.22 0.00 0.01 0.00 -0.03 0.00 -0.02 14 6 -0.01 -0.01 -0.01 -0.02 -0.01 -0.02 0.00 0.00 0.00 15 1 -0.34 0.08 -0.20 -0.34 0.05 -0.20 -0.01 -0.01 0.00 16 1 0.37 -0.03 0.32 0.41 -0.03 0.32 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 911.4786 943.6355 945.4614 Red. masses -- 1.3374 1.2057 1.0391 Frc consts -- 0.6547 0.6325 0.5473 IR Inten -- 3.4474 28.9439 0.5695 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.03 2 1 0.05 0.01 0.03 0.08 -0.01 0.03 -0.44 -0.06 -0.23 3 1 0.08 0.01 0.03 -0.05 0.01 -0.02 0.43 0.06 0.13 4 6 0.01 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 -0.03 5 1 0.07 0.01 0.02 0.06 -0.01 0.02 -0.45 -0.08 -0.15 6 1 0.06 0.00 0.03 -0.04 0.01 -0.02 0.47 0.08 0.23 7 6 -0.01 0.07 0.00 0.05 0.02 0.05 -0.01 0.00 0.00 8 1 0.11 -0.03 0.02 -0.42 -0.14 -0.36 0.02 0.01 0.03 9 6 -0.01 0.10 -0.02 -0.03 0.01 -0.04 -0.01 0.00 0.00 10 1 -0.48 -0.02 0.26 0.15 0.07 0.23 0.02 0.01 0.05 11 1 0.21 -0.33 -0.10 -0.21 -0.15 -0.17 0.03 -0.02 0.00 12 6 0.00 -0.06 0.00 0.06 -0.01 0.05 0.02 0.00 0.01 13 1 0.11 0.06 0.03 -0.43 0.02 -0.35 -0.12 0.01 -0.11 14 6 0.02 -0.10 -0.02 -0.02 -0.01 -0.04 0.00 0.00 0.00 15 1 0.11 0.38 -0.10 -0.22 0.09 -0.16 -0.07 -0.01 -0.04 16 1 -0.45 -0.11 0.28 0.15 -0.03 0.22 0.01 0.00 -0.01 16 17 18 A A A Frequencies -- 982.0353 1014.1926 1043.3635 Red. masses -- 1.4575 1.0837 1.5506 Frc consts -- 0.8281 0.6567 0.9945 IR Inten -- 0.1194 6.7492 13.1744 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.01 -0.02 0.00 0.00 0.00 0.00 2 1 0.07 0.02 0.04 -0.29 -0.02 -0.13 -0.03 0.00 -0.01 3 1 -0.08 -0.02 -0.02 -0.29 -0.03 -0.09 0.02 0.01 0.00 4 6 -0.01 0.00 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 5 1 0.11 0.01 0.03 -0.28 -0.04 -0.09 0.00 0.01 0.01 6 1 -0.06 0.00 -0.04 -0.28 -0.05 -0.14 0.05 0.01 0.02 7 6 -0.11 -0.03 -0.08 0.02 -0.01 0.01 0.00 0.07 -0.08 8 1 0.48 0.09 0.39 0.06 -0.05 0.01 -0.02 0.23 0.04 9 6 0.03 0.02 0.03 -0.03 0.03 -0.02 0.04 -0.10 0.05 10 1 -0.21 -0.04 -0.08 0.21 0.10 0.25 0.23 -0.06 -0.42 11 1 0.15 0.00 0.06 0.38 0.05 0.15 -0.35 0.25 0.03 12 6 0.11 -0.01 0.08 0.02 0.02 0.01 -0.02 0.06 0.08 13 1 -0.49 -0.05 -0.39 0.03 0.05 0.00 -0.05 0.22 -0.04 14 6 -0.03 0.02 -0.03 -0.03 -0.03 -0.03 -0.01 -0.11 -0.05 15 1 -0.16 -0.04 -0.07 0.39 0.05 0.16 0.27 0.33 -0.02 16 1 0.18 0.01 0.06 0.25 -0.04 0.27 -0.18 -0.12 0.43 19 20 21 A A A Frequencies -- 1050.7568 1086.9006 1099.5025 Red. masses -- 1.1858 1.3099 1.2191 Frc consts -- 0.7714 0.9117 0.8683 IR Inten -- 5.9024 33.6339 163.1019 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.01 -0.04 -0.10 0.00 -0.03 -0.02 0.00 -0.01 2 1 0.33 0.02 0.17 0.35 -0.02 0.15 0.23 0.02 0.11 3 1 0.36 -0.02 0.12 0.46 0.05 0.13 0.25 -0.02 0.09 4 6 0.07 0.01 0.03 0.06 0.01 0.01 -0.08 -0.02 -0.03 5 1 -0.34 -0.11 -0.12 -0.14 0.01 -0.02 0.50 0.09 0.14 6 1 -0.32 -0.06 -0.18 -0.05 -0.04 -0.02 0.40 0.11 0.19 7 6 0.01 0.01 -0.01 -0.01 -0.02 0.01 0.00 -0.01 0.02 8 1 0.06 0.04 0.04 -0.01 -0.09 -0.04 0.04 -0.02 0.03 9 6 -0.03 -0.02 -0.01 0.03 0.03 0.02 -0.07 -0.03 -0.06 10 1 0.29 0.07 0.10 -0.21 -0.04 -0.04 0.29 0.07 0.15 11 1 0.27 0.16 0.18 -0.19 -0.14 -0.14 0.39 0.12 0.19 12 6 -0.01 0.01 0.01 0.01 -0.01 0.00 -0.01 0.02 0.02 13 1 -0.07 0.03 -0.04 0.05 -0.05 0.06 0.01 0.08 0.00 14 6 0.03 -0.02 0.01 -0.09 0.03 -0.05 -0.03 0.00 -0.03 15 1 -0.26 0.09 -0.16 0.45 -0.08 0.25 0.14 0.03 0.05 16 1 -0.27 -0.01 -0.08 0.38 0.01 0.13 0.08 0.00 0.08 22 23 24 A A A Frequencies -- 1132.0532 1161.0881 1255.9479 Red. masses -- 1.5403 1.4305 1.1409 Frc consts -- 1.1630 1.1362 1.0604 IR Inten -- 0.3712 3.5372 0.7276 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 0.15 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.19 -0.43 -0.14 0.02 0.00 0.01 0.02 0.00 0.02 3 1 -0.05 0.43 -0.18 0.02 0.01 0.00 0.01 0.01 -0.01 4 6 0.05 0.01 -0.15 -0.01 0.00 0.00 0.00 0.00 0.00 5 1 -0.04 0.44 0.18 0.03 0.00 0.00 -0.01 0.01 0.00 6 1 -0.08 -0.47 0.14 0.03 0.00 0.02 -0.03 0.00 -0.02 7 6 0.00 0.00 0.00 0.05 0.11 -0.05 -0.01 -0.04 0.02 8 1 0.02 0.00 0.01 -0.24 0.58 0.13 -0.31 0.53 0.22 9 6 -0.01 0.00 0.00 -0.05 0.02 0.02 0.04 0.01 -0.05 10 1 0.03 0.01 0.02 0.00 0.06 0.11 0.03 0.00 -0.07 11 1 0.06 0.04 0.04 -0.04 0.22 0.10 0.13 -0.19 -0.10 12 6 0.00 0.00 0.00 0.07 -0.09 -0.05 0.02 -0.04 -0.02 13 1 -0.01 0.00 -0.01 -0.08 -0.62 0.12 0.16 0.59 -0.21 14 6 0.01 0.00 0.00 -0.04 -0.03 0.02 -0.04 0.00 0.05 15 1 -0.06 0.02 -0.03 0.02 -0.22 0.10 -0.08 -0.21 0.10 16 1 -0.02 0.00 -0.02 0.01 -0.06 0.11 -0.03 -0.01 0.07 25 26 27 A A A Frequencies -- 1297.9085 1317.7554 1329.2355 Red. masses -- 1.2308 1.0195 1.1071 Frc consts -- 1.2216 1.0431 1.1526 IR Inten -- 2.0737 0.2207 1.1269 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 -0.05 0.00 2 1 -0.01 0.05 0.03 -0.14 0.40 0.23 -0.10 0.27 0.20 3 1 0.01 0.05 -0.03 0.05 0.42 -0.23 0.05 0.31 -0.20 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.05 0.00 5 1 0.02 -0.05 -0.03 0.16 -0.43 -0.25 -0.12 0.27 0.19 6 1 0.01 -0.04 0.03 -0.04 -0.45 0.25 0.03 0.27 -0.19 7 6 0.02 0.08 -0.04 0.00 -0.01 0.01 -0.02 0.02 0.02 8 1 0.25 -0.34 -0.18 -0.03 0.03 0.02 0.05 -0.12 -0.04 9 6 -0.02 -0.03 0.03 0.00 0.00 0.00 -0.02 0.01 0.02 10 1 -0.12 -0.01 0.24 0.02 0.00 0.00 0.19 0.04 -0.29 11 1 -0.20 0.38 0.14 0.02 -0.03 -0.01 0.14 -0.29 -0.07 12 6 0.04 -0.07 -0.04 -0.01 0.01 0.01 0.01 0.02 -0.02 13 1 0.15 0.40 -0.18 -0.02 -0.04 0.02 -0.02 -0.13 0.04 14 6 -0.03 0.02 0.03 0.00 0.00 -0.01 0.02 0.02 -0.02 15 1 -0.09 -0.42 0.14 0.02 0.03 -0.01 -0.06 -0.32 0.06 16 1 -0.12 -0.02 0.23 0.02 0.00 0.00 -0.19 -0.02 0.29 28 29 30 A A A Frequencies -- 1331.2651 1365.3353 1592.6184 Red. masses -- 1.0993 1.6845 6.9262 Frc consts -- 1.1479 1.8501 10.3507 IR Inten -- 28.2048 21.8841 0.5535 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.38 0.02 2 1 0.11 -0.28 -0.20 -0.01 0.02 0.01 -0.05 0.03 -0.26 3 1 -0.05 -0.30 0.20 0.00 0.02 -0.01 -0.20 0.01 0.16 4 6 -0.01 0.05 0.00 0.00 0.00 0.00 0.10 -0.37 0.02 5 1 0.12 -0.26 -0.18 0.00 -0.01 -0.01 -0.20 -0.06 0.15 6 1 -0.04 -0.28 0.19 -0.01 -0.02 0.01 -0.06 -0.05 -0.27 7 6 -0.02 0.02 0.02 0.00 0.14 -0.02 -0.16 0.18 0.14 8 1 0.05 -0.11 -0.03 0.13 -0.15 -0.12 -0.04 0.02 0.13 9 6 -0.02 0.01 0.02 -0.07 0.01 0.07 0.10 -0.14 -0.16 10 1 0.20 0.04 -0.29 0.32 0.08 -0.43 0.10 -0.10 0.05 11 1 0.13 -0.30 -0.07 0.14 -0.31 -0.02 0.18 0.15 0.01 12 6 0.01 0.02 -0.02 0.04 -0.14 -0.02 -0.10 -0.21 0.12 13 1 -0.01 -0.11 0.03 0.09 0.19 -0.12 -0.04 -0.05 0.13 14 6 0.01 0.02 -0.02 -0.06 -0.03 0.07 0.06 0.15 -0.15 15 1 -0.05 -0.33 0.07 0.05 0.34 -0.02 0.19 -0.09 0.01 16 1 -0.20 -0.02 0.29 0.33 0.01 -0.43 0.06 0.11 0.04 31 32 33 A A A Frequencies -- 1682.9278 1700.8376 2706.3907 Red. masses -- 8.6260 7.8340 1.0854 Frc consts -- 14.3942 13.3524 4.6840 IR Inten -- 2.0228 0.0759 0.6095 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.39 0.00 -0.01 0.03 0.00 0.02 0.00 -0.05 2 1 0.08 0.05 -0.19 0.03 0.00 0.00 -0.15 -0.30 0.34 3 1 -0.09 0.03 0.19 -0.01 0.00 0.02 -0.12 0.26 0.37 4 6 0.04 -0.39 0.00 0.01 -0.02 0.00 -0.02 0.00 0.06 5 1 -0.09 -0.05 0.19 0.00 -0.01 0.00 0.06 0.29 -0.39 6 1 0.09 -0.02 -0.19 -0.02 -0.02 -0.02 0.25 -0.27 -0.36 7 6 0.22 -0.26 -0.18 -0.25 0.16 0.24 0.00 0.00 0.00 8 1 0.06 0.02 -0.12 0.08 -0.31 0.02 0.02 0.02 -0.03 9 6 -0.19 0.15 0.18 0.21 -0.15 -0.21 0.00 0.01 -0.01 10 1 -0.03 0.14 0.00 0.01 -0.17 0.07 0.03 -0.09 0.00 11 1 -0.08 -0.14 0.08 0.07 0.14 -0.11 -0.05 -0.06 0.14 12 6 0.10 0.26 -0.13 0.23 0.29 -0.27 0.00 0.00 0.00 13 1 0.06 0.07 -0.12 0.02 -0.32 -0.05 -0.01 0.01 0.02 14 6 -0.11 -0.15 0.14 -0.20 -0.24 0.24 0.00 0.01 0.01 15 1 -0.09 0.09 0.06 -0.13 0.14 0.13 0.04 -0.02 -0.07 16 1 0.00 -0.11 0.01 0.04 -0.20 -0.07 0.00 -0.05 0.00 34 35 36 A A A Frequencies -- 2710.6718 2713.0905 2739.0485 Red. masses -- 1.0886 1.0875 1.1064 Frc consts -- 4.7128 4.7165 4.8905 IR Inten -- 18.5752 17.6680 81.0207 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.01 0.03 0.00 -0.06 2 1 0.03 0.07 -0.07 0.02 0.04 -0.05 -0.17 -0.33 0.37 3 1 0.02 -0.04 -0.06 0.02 -0.04 -0.06 -0.13 0.28 0.39 4 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 -0.06 5 1 -0.01 -0.03 0.04 -0.01 -0.06 0.07 -0.05 -0.28 0.37 6 1 -0.01 0.01 0.01 -0.05 0.05 0.07 -0.23 0.26 0.35 7 6 -0.01 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 8 1 0.11 0.12 -0.16 0.07 0.08 -0.11 0.02 0.02 -0.03 9 6 0.01 0.05 -0.05 0.00 0.03 -0.02 0.00 0.00 0.00 10 1 0.13 -0.45 0.01 0.07 -0.25 0.00 0.01 -0.05 0.00 11 1 -0.23 -0.25 0.60 -0.12 -0.13 0.30 0.00 0.00 0.01 12 6 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 13 1 0.07 -0.05 -0.08 -0.16 0.10 0.19 0.02 -0.01 -0.02 14 6 0.01 -0.03 -0.03 -0.02 0.05 0.05 0.00 0.00 0.00 15 1 -0.17 0.09 0.34 0.29 -0.17 -0.58 -0.01 0.00 0.02 16 1 0.00 0.26 0.01 -0.01 -0.47 -0.01 0.00 0.04 0.00 37 38 39 A A A Frequencies -- 2751.2205 2760.6993 2766.9346 Red. masses -- 1.0747 1.0786 1.0506 Frc consts -- 4.7929 4.8434 4.7390 IR Inten -- 42.4831 141.3508 34.9083 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 2 1 -0.01 -0.01 0.01 0.04 0.07 -0.09 0.08 0.14 -0.19 3 1 0.01 -0.02 -0.03 -0.03 0.05 0.08 -0.08 0.14 0.23 4 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.04 -0.01 5 1 0.00 -0.02 0.02 -0.02 -0.06 0.09 -0.07 -0.28 0.42 6 1 0.01 -0.01 -0.01 0.06 -0.06 -0.10 0.21 -0.21 -0.33 7 6 0.02 0.03 -0.03 -0.03 -0.02 0.04 0.01 0.00 -0.01 8 1 -0.31 -0.34 0.47 0.31 0.35 -0.48 -0.08 -0.08 0.12 9 6 0.00 0.02 -0.01 0.00 -0.02 0.01 0.02 -0.02 -0.02 10 1 0.04 -0.15 0.00 -0.04 0.14 -0.01 -0.11 0.46 -0.04 11 1 -0.05 -0.05 0.12 0.04 0.04 -0.10 -0.11 -0.15 0.31 12 6 -0.03 0.02 0.04 -0.03 0.01 0.04 0.01 0.00 -0.01 13 1 0.40 -0.25 -0.49 0.38 -0.24 -0.47 -0.08 0.05 0.09 14 6 -0.01 0.02 0.01 -0.01 0.02 0.01 0.00 0.00 0.00 15 1 0.07 -0.03 -0.13 0.05 -0.03 -0.11 -0.02 0.01 0.03 16 1 0.00 -0.16 -0.01 0.00 -0.13 -0.01 0.00 -0.04 0.00 40 41 42 A A A Frequencies -- 2769.0006 2776.4413 2779.1246 Red. masses -- 1.0525 1.0525 1.0535 Frc consts -- 4.7548 4.7805 4.7941 IR Inten -- 49.0760 44.1060 151.9053 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 2 1 -0.11 -0.19 0.25 -0.03 -0.04 0.06 0.18 0.31 -0.40 3 1 0.10 -0.18 -0.30 0.01 -0.02 -0.05 -0.15 0.27 0.44 4 6 0.00 0.00 0.00 0.01 -0.03 0.00 0.01 -0.03 0.00 5 1 0.01 0.03 -0.04 0.05 0.20 -0.30 0.05 0.19 -0.28 6 1 -0.03 0.03 0.04 -0.18 0.18 0.28 -0.16 0.16 0.24 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.02 0.02 -0.03 0.01 0.01 -0.02 -0.03 -0.03 0.04 9 6 0.02 -0.02 -0.02 0.02 -0.03 -0.02 0.00 0.00 0.00 10 1 -0.09 0.39 -0.03 -0.12 0.49 -0.04 -0.01 0.06 -0.01 11 1 -0.09 -0.12 0.24 -0.11 -0.15 0.30 -0.02 -0.03 0.06 12 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.05 -0.03 -0.07 0.03 -0.02 -0.03 0.02 -0.01 -0.02 14 6 -0.01 -0.03 0.03 0.01 0.03 -0.02 -0.01 -0.02 0.02 15 1 0.18 -0.13 -0.36 -0.13 0.10 0.27 0.11 -0.08 -0.22 16 1 -0.01 0.56 0.05 0.01 -0.47 -0.04 -0.01 0.33 0.03 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 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 -- 417.11708 483.04491 756.35819 X 0.99827 -0.05116 -0.02910 Y 0.05105 0.99869 -0.00436 Z 0.02928 0.00287 0.99957 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20765 0.17931 0.11451 Rotational constants (GHZ): 4.32670 3.73618 2.38609 1 imaginary frequencies ignored. Zero-point vibrational energy 339613.9 (Joules/Mol) 81.16968 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 130.91 295.52 339.10 462.79 480.52 (Kelvin) 668.30 819.78 830.23 935.90 1105.55 1214.61 1311.41 1357.68 1360.31 1412.93 1459.20 1501.17 1511.80 1563.81 1581.94 1628.77 1670.54 1807.03 1867.40 1895.95 1912.47 1915.39 1964.41 2291.42 2421.35 2447.12 3893.89 3900.05 3903.53 3940.87 3958.39 3972.03 3981.00 3983.97 3994.67 3998.54 Zero-point correction= 0.129352 (Hartree/Particle) Thermal correction to Energy= 0.136103 Thermal correction to Enthalpy= 0.137047 Thermal correction to Gibbs Free Energy= 0.099322 Sum of electronic and zero-point Energies= 0.236119 Sum of electronic and thermal Energies= 0.242870 Sum of electronic and thermal Enthalpies= 0.243814 Sum of electronic and thermal Free Energies= 0.206090 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.406 25.317 79.398 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.524 Vibrational 83.628 19.356 13.744 Vibration 1 0.602 1.956 3.639 Vibration 2 0.640 1.832 2.084 Vibration 3 0.655 1.786 1.835 Vibration 4 0.707 1.632 1.302 Vibration 5 0.716 1.608 1.241 Vibration 6 0.822 1.329 0.753 Vibration 7 0.926 1.097 0.505 Vibration 8 0.934 1.081 0.491 Q Log10(Q) Ln(Q) Total Bot 0.206504D-45 -45.685072 -105.193766 Total V=0 0.649595D+14 13.812643 31.804786 Vib (Bot) 0.505589D-58 -58.296202 -134.231966 Vib (Bot) 1 0.225925D+01 0.353964 0.815033 Vib (Bot) 2 0.968765D+00 -0.013781 -0.031733 Vib (Bot) 3 0.833577D+00 -0.079054 -0.182029 Vib (Bot) 4 0.583835D+00 -0.233710 -0.538136 Vib (Bot) 5 0.558088D+00 -0.253297 -0.583239 Vib (Bot) 6 0.364820D+00 -0.437921 -1.008350 Vib (Bot) 7 0.270173D+00 -0.568358 -1.308693 Vib (Bot) 8 0.264857D+00 -0.576988 -1.328564 Vib (V=0) 0.159042D+02 1.201513 2.766585 Vib (V=0) 1 0.281392D+01 0.449311 1.034577 Vib (V=0) 2 0.159019D+01 0.201448 0.463851 Vib (V=0) 3 0.147203D+01 0.167918 0.386645 Vib (V=0) 4 0.126868D+01 0.103351 0.237974 Vib (V=0) 5 0.124931D+01 0.096669 0.222590 Vib (V=0) 6 0.111895D+01 0.048809 0.112387 Vib (V=0) 7 0.106833D+01 0.028703 0.066092 Vib (V=0) 8 0.106582D+01 0.027683 0.063742 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.139744D+06 5.145333 11.847567 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.018436946 -0.004758931 -0.006871423 2 1 -0.000007084 0.000008518 -0.000009119 3 1 0.000000379 -0.000004938 0.000001436 4 6 0.019032769 0.010106096 -0.008074653 5 1 -0.000009426 -0.000003316 0.000000919 6 1 -0.000003231 0.000005001 0.000002503 7 6 0.000006116 -0.000009114 0.000004058 8 1 0.000002668 0.000006149 0.000000893 9 6 -0.019012148 -0.010085654 0.008050166 10 1 -0.000001373 0.000004570 0.000007593 11 1 -0.000030828 -0.000015184 0.000018092 12 6 0.000015965 0.000003514 -0.000008153 13 1 -0.000005894 -0.000000550 0.000006046 14 6 -0.018447663 0.004754741 0.006904920 15 1 0.000030409 -0.000013001 -0.000027759 16 1 -0.000007607 0.000002097 -0.000005521 ------------------------------------------------------------------- Cartesian Forces: Max 0.019032769 RMS 0.006254928 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 --- -0.03105 0.00056 0.00521 0.00547 0.00824 Eigenvalues --- 0.00989 0.01415 0.02042 0.02481 0.02992 Eigenvalues --- 0.03061 0.03279 0.03500 0.04022 0.05360 Eigenvalues --- 0.06042 0.06479 0.06654 0.08144 0.10056 Eigenvalues --- 0.10578 0.11295 0.12800 0.13072 0.15368 Eigenvalues --- 0.15894 0.20566 0.24601 0.25398 0.27294 Eigenvalues --- 0.35241 0.44747 0.46024 0.53681 0.55564 Eigenvalues --- 0.61256 0.63359 0.64662 0.84766 1.22671 Eigenvalues --- 1.36323 1.36996 Eigenvalue 1 is -3.10D-02 should be greater than 0.000000 Eigenvector: X4 X1 X14 X9 X16 1 0.45689 0.45093 -0.37015 -0.36074 -0.21931 X10 Y9 Z4 Z1 Z9 1 -0.18780 -0.18429 -0.16469 -0.15455 0.15094 Quadratic step=1.374D+00 exceeds max=3.000D-01 adjusted using Lamda=-1.081D-01. Angle between NR and scaled steps= 9.78 degrees. Angle between quadratic step and forces= 11.65 degrees. Linear search not attempted -- first point. TrRot= 0.000533 0.000021 -0.002636 0.162352 0.000554 -0.162353 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -4.09538 0.01844 0.00000 0.13685 0.13736 -3.95803 Y1 1.78442 -0.00476 0.00000 -0.00571 -0.00570 1.77872 Z1 0.00000 -0.00687 0.00000 -0.05189 -0.05252 -0.05252 X2 -3.40623 -0.00001 0.00000 -0.00236 -0.00099 -3.40722 Y2 2.97127 0.00001 0.00000 0.00292 0.00308 2.97435 Z2 1.51521 -0.00001 0.00000 0.00142 0.00038 1.51559 X3 -4.66127 0.00000 0.00000 -0.00056 -0.00095 -4.66222 Y3 2.81132 0.00000 0.00000 0.00231 0.00218 2.81350 Z3 -1.67605 0.00000 0.00000 -0.00009 -0.00043 -1.67648 X4 -3.79437 0.01903 0.00000 0.14385 0.14436 -3.65001 Y4 -0.75513 0.01011 0.00000 0.04534 0.04536 -0.70977 Z4 0.00393 -0.00807 0.00000 -0.05786 -0.05843 -0.05450 X5 -4.07709 -0.00001 0.00000 0.00074 0.00035 -4.07674 Y5 -1.88221 0.00000 0.00000 -0.00093 -0.00106 -1.88328 Z5 -1.68154 0.00000 0.00000 -0.00041 -0.00065 -1.68220 X6 -2.81222 0.00000 0.00000 -0.00099 0.00037 -2.81185 Y6 -1.73432 0.00001 0.00000 -0.00201 -0.00186 -1.73618 Z6 1.50862 0.00000 0.00000 0.00063 -0.00032 1.50830 X7 -8.94804 0.00001 0.00000 -0.00771 -0.00721 -8.95526 Y7 -1.46527 -0.00001 0.00000 -0.02006 -0.02005 -1.48532 Z7 -0.07734 0.00000 0.00000 0.00833 0.01072 -0.06662 X8 -9.88928 0.00000 0.00000 0.00075 0.00042 -9.88886 Y8 -2.53487 0.00001 0.00000 0.00068 0.00057 -2.53431 Z8 -1.56536 0.00000 0.00000 -0.01019 -0.00719 -1.57255 X9 -7.23322 -0.01901 0.00000 -0.12697 -0.12560 -7.35882 Y9 -2.57913 -0.01009 0.00000 -0.05813 -0.05797 -2.63710 Z9 1.46383 0.00805 0.00000 0.05840 0.06002 1.52385 X10 -6.76634 0.00000 0.00000 -0.00251 -0.00126 -6.76760 Y10 -4.56397 0.00000 0.00000 -0.01167 -0.01153 -4.57550 Z10 1.30703 0.00001 0.00000 0.00119 0.00266 1.30970 X11 -6.58914 -0.00003 0.00000 -0.00961 -0.00732 -6.59646 Y11 -1.73135 -0.00002 0.00000 -0.00414 -0.00384 -1.73518 Z11 3.21642 0.00002 0.00000 -0.00660 -0.00548 3.21094 X12 -9.31281 0.00002 0.00000 -0.01102 -0.01053 -9.32334 Y12 1.23828 0.00000 0.00000 0.01756 0.01757 1.25585 Z12 -0.08948 -0.00001 0.00000 0.00757 0.00991 -0.07957 X13 -10.50236 -0.00001 0.00000 0.00144 0.00111 -10.50126 Y13 2.00555 0.00000 0.00000 -0.00016 -0.00028 2.00527 Z13 -1.58705 0.00001 0.00000 -0.00942 -0.00649 -1.59354 X14 -7.96814 -0.01845 0.00000 -0.12196 -0.12061 -8.08876 Y14 2.78113 0.00475 0.00000 0.02210 0.02225 2.80338 Z14 1.44467 0.00690 0.00000 0.05046 0.05200 1.49667 X15 -7.10067 0.00003 0.00000 -0.00976 -0.00749 -7.10816 Y15 2.15131 -0.00001 0.00000 0.00086 0.00117 2.15248 Z15 3.19086 -0.00003 0.00000 -0.00675 -0.00570 3.18516 X16 -8.02643 -0.00001 0.00000 -0.00321 -0.00199 -8.02842 Y16 4.81571 0.00000 0.00000 0.00997 0.01010 4.82581 Z16 1.26109 -0.00001 0.00000 0.00020 0.00152 1.26261 Item Value Threshold Converged? Maximum Force 0.019033 0.000450 NO RMS Force 0.006255 0.000300 NO Maximum Displacement 0.144356 0.001800 NO RMS Displacement 0.043324 0.001200 NO Predicted change in Energy=-1.366034D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-277|Freq|RPM6|ZDO|C6H10|GCF14|08-Mar-2017|0 ||# freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprin t||Title Card Required||0,1|C,-2.16718265,0.94427243,0.|H,-1.80249765, 1.57232743,0.801817|H,-2.46663965,1.48768543,-0.886929|C,-2.00789465,- 0.39959657,0.002082|H,-2.15750265,-0.99602357,-0.889834|H,-1.48816265, -0.91776357,0.798327|C,-4.73510065,-0.77538757,-0.040925|H,-5.23318365 ,-1.34139757,-0.828353|C,-3.82765565,-1.36481657,0.774624|H,-3.5805916 5,-2.41514757,0.691652|H,-3.48682165,-0.91618957,1.702054|C,-4.9281276 5,0.65526843,-0.047351|H,-5.55761065,1.06129243,-0.839831|C,-4.2165606 5,1.47170943,0.764486|H,-3.75751165,1.13842543,1.68853|H,-4.24740265,2 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 08 13:36:33 2017.