Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13272. 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 23-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\Extensionz\uno\ Correct-ts-opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=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=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; -------------- Correct-ts-opt -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.18634 1.56501 -0.13295 C -0.15772 1.53021 -0.49029 H 1.89464 2.36806 -0.23169 H -0.65566 1.94898 -1.34692 C -0.717 0.66712 0.47853 H -0.68657 0.82857 1.55393 C 1.3765 0.36352 0.59488 H 1.95622 0.32283 1.51496 Cl -1.98639 -0.40198 0.00375 Cl 1.33479 -1.17147 -0.20118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3912 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0753 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.4176 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0757 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.4129 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0879 calculate D2E/DX2 analytically ! ! R7 R(5,9) 1.7262 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0882 calculate D2E/DX2 analytically ! ! R9 R(7,10) 1.7296 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 129.1587 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 103.903 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 126.2813 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 129.943 calculate D2E/DX2 analytically ! ! A5 A(1,2,5) 102.8022 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 126.9145 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 125.1762 calculate D2E/DX2 analytically ! ! A8 A(2,5,9) 118.739 calculate D2E/DX2 analytically ! ! A9 A(6,5,9) 112.605 calculate D2E/DX2 analytically ! ! A10 A(1,7,8) 122.4967 calculate D2E/DX2 analytically ! ! A11 A(1,7,10) 120.8406 calculate D2E/DX2 analytically ! ! A12 A(8,7,10) 111.641 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 38.6361 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,5) -147.8178 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,4) -150.3335 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,5) 23.2127 calculate D2E/DX2 analytically ! ! D5 D(2,1,7,8) -137.3122 calculate D2E/DX2 analytically ! ! D6 D(2,1,7,10) 69.8648 calculate D2E/DX2 analytically ! ! D7 D(3,1,7,8) 34.0627 calculate D2E/DX2 analytically ! ! D8 D(3,1,7,10) -118.7603 calculate D2E/DX2 analytically ! ! D9 D(1,2,5,6) 58.8498 calculate D2E/DX2 analytically ! ! D10 D(1,2,5,9) -143.8105 calculate D2E/DX2 analytically ! ! D11 D(4,2,5,6) -127.3379 calculate D2E/DX2 analytically ! ! D12 D(4,2,5,9) 30.0018 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.186341 1.565014 -0.132951 2 6 0 -0.157718 1.530206 -0.490290 3 1 0 1.894639 2.368061 -0.231689 4 1 0 -0.655657 1.948980 -1.346922 5 6 0 -0.717002 0.667119 0.478529 6 1 0 -0.686568 0.828571 1.553933 7 6 0 1.376505 0.363523 0.594876 8 1 0 1.956221 0.322832 1.514961 9 17 0 -1.986394 -0.401976 0.003754 10 17 0 1.334792 -1.171470 -0.201184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391186 0.000000 3 H 1.075323 2.231825 0.000000 4 H 2.239221 1.075701 2.814850 0.000000 5 C 2.191538 1.412915 3.196605 2.231413 0.000000 6 H 2.625969 2.225044 3.495870 3.109860 1.087882 7 C 1.417560 2.211917 2.229315 3.227063 2.118603 8 H 2.202577 3.153969 2.690268 4.201980 2.887706 9 Cl 3.735503 2.705820 4.773987 3.020295 1.726190 10 Cl 2.741357 3.100036 3.583663 3.874508 2.837654 6 7 8 9 10 6 H 0.000000 7 C 2.322139 0.000000 8 H 2.691027 1.088248 0.000000 9 Cl 2.367878 3.499215 4.284076 0.000000 10 Cl 3.341631 1.729640 2.358870 3.415318 0.000000 Stoichiometry C4H4Cl2 Framework group C1[X(C4H4Cl2)] Deg. of freedom 24 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 1.161177 1.508965 -0.146418 2 6 0 -0.182882 1.474157 -0.503757 3 1 0 1.869475 2.312012 -0.245156 4 1 0 -0.680821 1.892931 -1.360389 5 6 0 -0.742166 0.611070 0.465062 6 1 0 -0.711732 0.772522 1.540466 7 6 0 1.351341 0.307474 0.581409 8 1 0 1.931057 0.266783 1.501494 9 17 0 -2.011558 -0.458025 -0.009713 10 17 0 1.309628 -1.227519 -0.214651 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4538077 1.8513065 1.3190345 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.194306824377 2.851530741193 -0.276690012363 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 -0.345596591309 2.785753124831 -0.951962858962 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 H3 Shell 3 S 6 bf 9 - 9 3.532796047444 4.369069658379 -0.463277791272 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 H4 Shell 4 S 6 bf 10 - 10 -1.286564941267 3.577121285612 -2.570762735629 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 C5 Shell 5 SP 6 bf 11 - 14 -1.402490163108 1.154755053856 0.878839723374 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 H6 Shell 6 S 6 bf 15 - 15 -1.344978241479 1.459855118122 2.911058765583 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 16 - 19 2.553664730750 0.581041804187 1.098703689757 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 20 - 20 3.649169206484 0.504146970678 2.837412358733 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 Cl9 Shell 9 SPD 6 bf 21 - 29 -3.801293375215 -0.865541733692 -0.018355001367 0.1898803636D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.5467587742D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.2150539150D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.9828694837D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.4891407334D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.2512041226D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom Cl10 Shell 10 SPD 6 bf 30 - 38 2.474838617836 -2.319674582613 -0.405631695588 0.1898803636D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.5467587742D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.2150539150D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.9828694837D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.4891407334D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.2512041226D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 38 symmetry adapted basis functions of A symmetry. 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.2328052379 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= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. 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) = 0.934752775651E-01 A.U. after 20 cycles NFock= 19 Conv=0.31D-08 -V/T= 1.0055 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=1.53D-02 Max=8.70D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=2.46D-03 Max=2.91D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=5.32D-04 Max=4.88D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.56D-04 Max=1.30D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=3.10D-05 Max=1.75D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=5.11D-06 Max=3.64D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=9.03D-07 Max=8.47D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=1.97D-07 Max=1.74D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 19 RMS=3.69D-08 Max=2.90D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=9.22D-09 Max=7.35D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.11638 -0.99053 -0.96650 -0.87197 -0.81516 Alpha occ. eigenvalues -- -0.70635 -0.63389 -0.59226 -0.57269 -0.52293 Alpha occ. eigenvalues -- -0.51048 -0.46641 -0.42570 -0.40575 -0.40093 Alpha occ. eigenvalues -- -0.37972 -0.33725 Alpha virt. eigenvalues -- -0.02389 -0.00365 0.03526 0.04877 0.13962 Alpha virt. eigenvalues -- 0.14127 0.17548 0.18093 0.19037 0.20493 Alpha virt. eigenvalues -- 0.20906 3.22064 3.22307 3.22923 3.23898 Alpha virt. eigenvalues -- 3.24221 3.24381 3.24450 3.25702 3.27332 Alpha virt. eigenvalues -- 3.27403 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.11638 -0.99053 -0.96650 -0.87197 -0.81516 1 1 C 1S 0.45832 -0.14752 -0.20087 0.30671 -0.28445 2 1PX -0.14192 -0.05292 0.08548 0.20224 0.08939 3 1PY -0.11561 0.05870 -0.04047 -0.08586 -0.18436 4 1PZ 0.04275 -0.03312 0.02252 0.10981 0.17734 5 2 C 1S 0.46763 0.08814 -0.22448 -0.31428 -0.27353 6 1PX 0.09583 -0.11073 -0.07298 0.19577 -0.17254 7 1PY -0.09468 -0.04127 -0.02235 0.04972 -0.16603 8 1PZ 0.13161 0.02599 -0.02073 -0.02688 0.16904 9 3 H 1S 0.12875 -0.06148 -0.08003 0.17317 -0.18485 10 4 H 1S 0.13110 0.04701 -0.08237 -0.16989 -0.19191 11 5 C 1S 0.39781 0.29567 0.02373 -0.32291 0.39109 12 1PX 0.11618 -0.12393 -0.09637 -0.00061 -0.00312 13 1PY 0.07824 -0.04085 -0.11435 -0.12313 -0.04671 14 1PZ -0.07867 -0.03955 0.03247 0.07840 0.16998 15 6 H 1S 0.15504 0.10349 0.01364 -0.11938 0.28369 16 7 C 1S 0.37848 -0.26599 0.12308 0.39191 0.31033 17 1PX -0.08719 -0.03936 0.03486 0.10847 -0.00112 18 1PY 0.10452 0.02508 -0.17624 0.14730 -0.06751 19 1PZ -0.08761 0.04435 -0.00214 0.00371 0.13632 20 8 H 1S 0.11550 -0.10935 0.06134 0.21444 0.21431 21 9 Cl 1S 0.13499 0.69947 0.48942 0.36476 -0.26559 22 1PX 0.08183 0.12503 0.05392 -0.08294 0.12892 23 1PY 0.06745 0.12108 0.04085 -0.08813 0.09915 24 1PZ 0.01619 0.05021 0.03217 -0.00896 0.08584 25 1D 0 -0.01260 -0.00527 0.00050 0.00873 -0.00413 26 1D+1 0.00436 0.00492 0.00322 -0.00195 0.01401 27 1D-1 0.00299 0.00466 0.00255 -0.00217 0.01165 28 1D+2 0.00551 -0.00161 0.00253 0.00224 0.00472 29 1D-2 0.02290 0.01385 -0.00194 -0.01729 0.01322 30 10 Cl 1S 0.16508 -0.44733 0.73749 -0.33585 -0.23292 31 1PX -0.01858 -0.01857 0.00850 0.02753 -0.00473 32 1PY 0.12316 -0.11218 0.10278 0.09735 0.11978 33 1PZ 0.04101 -0.05684 0.07237 0.04252 0.10058 34 1D 0 -0.01316 0.00068 0.00198 -0.00300 0.00122 35 1D+1 -0.00166 -0.00258 0.00015 0.00310 -0.00221 36 1D-1 0.01269 -0.00882 0.00734 0.01313 0.01911 37 1D+2 -0.02070 0.01331 0.00053 -0.01630 -0.00477 38 1D-2 -0.01090 -0.00655 0.00260 0.01016 -0.00204 6 7 8 9 10 O O O O O Eigenvalues -- -0.70635 -0.63389 -0.59226 -0.57269 -0.52293 1 1 C 1S 0.29449 0.07303 -0.08078 0.03052 0.03420 2 1PX 0.14339 0.28851 -0.29032 -0.14981 -0.03345 3 1PY 0.17411 0.34485 0.16866 0.05781 0.40829 4 1PZ 0.02680 -0.04428 0.03562 -0.29831 -0.14140 5 2 C 1S -0.28821 0.08372 0.08830 0.00516 -0.03069 6 1PX 0.19663 -0.22397 0.15244 0.27930 0.11041 7 1PY -0.00338 0.22937 0.22548 0.15039 -0.18010 8 1PZ 0.20045 -0.23759 0.12817 -0.25467 0.36484 9 3 H 1S 0.27484 0.33020 -0.09204 0.00049 0.24011 10 4 H 1S -0.28981 0.29057 -0.00963 0.09364 -0.32173 11 5 C 1S 0.20694 0.08190 -0.05311 -0.00498 0.06447 12 1PX -0.06607 -0.27051 0.20143 -0.06271 0.09898 13 1PY -0.07031 -0.03166 0.24802 -0.26154 0.06144 14 1PZ 0.29773 0.07674 0.40037 0.30177 -0.30699 15 6 H 1S 0.26539 0.09902 0.26702 0.17504 -0.18155 16 7 C 1S -0.27322 0.04146 -0.00413 0.00576 -0.08067 17 1PX -0.10028 0.27757 -0.01326 -0.11196 0.02100 18 1PY 0.22379 -0.04889 -0.06230 -0.39584 -0.38524 19 1PZ -0.10966 0.28554 0.35492 -0.21524 0.16728 20 8 H 1S -0.23258 0.27864 0.19772 -0.14039 0.08457 21 9 Cl 1S -0.08037 -0.09607 0.14147 -0.03726 -0.00226 22 1PX 0.07877 0.11499 -0.36034 0.11062 0.07534 23 1PY 0.04918 0.18379 -0.27401 -0.01499 0.01459 24 1PZ 0.13035 0.09394 0.02295 0.19317 -0.16712 25 1D 0 0.00259 -0.00045 0.00850 0.00373 -0.00533 26 1D+1 0.01212 0.00414 0.00448 0.00816 -0.00277 27 1D-1 0.01268 0.00319 0.00405 0.00517 -0.00265 28 1D+2 0.00200 -0.00697 -0.00359 0.00633 0.00302 29 1D-2 0.00221 0.00743 -0.00899 -0.00118 0.00166 30 10 Cl 1S 0.16897 0.02347 0.03727 -0.13633 -0.05584 31 1PX -0.03346 0.11071 0.02977 -0.05546 -0.00244 32 1PY -0.20472 -0.10309 -0.17362 0.40968 0.12626 33 1PZ -0.15442 0.07159 0.09322 0.19944 0.28764 34 1D 0 -0.00270 0.00670 0.01095 -0.00232 0.00460 35 1D+1 -0.00585 0.00428 -0.00022 -0.00369 0.00171 36 1D-1 -0.01338 0.00601 0.00688 0.00423 0.00563 37 1D+2 0.00793 0.00365 0.00354 -0.00519 0.00370 38 1D-2 -0.00325 0.00895 0.00205 -0.00334 -0.00096 11 12 13 14 15 O O O O O Eigenvalues -- -0.51048 -0.46641 -0.42570 -0.40575 -0.40093 1 1 C 1S 0.01567 0.03362 -0.02911 0.00616 0.05723 2 1PX -0.34542 -0.21713 0.05568 0.05954 0.06430 3 1PY -0.04190 -0.11259 -0.02934 -0.01158 -0.16755 4 1PZ -0.03597 -0.11411 -0.17623 0.08602 -0.00334 5 2 C 1S 0.01251 0.02432 0.03253 0.05683 -0.02886 6 1PX 0.35136 0.20756 0.02916 -0.12334 0.00249 7 1PY -0.00235 0.04818 -0.15520 -0.06012 -0.04623 8 1PZ -0.08022 0.16632 -0.04533 0.10010 -0.11106 9 3 H 1S -0.18264 -0.15837 0.00899 0.02487 -0.03626 10 4 H 1S -0.06797 -0.15704 -0.01512 -0.01222 0.04568 11 5 C 1S -0.05447 -0.03479 0.08493 -0.02140 0.01790 12 1PX -0.08072 -0.31157 0.17277 0.00687 0.02542 13 1PY -0.39537 0.15413 -0.06113 0.02837 -0.03223 14 1PZ -0.10508 -0.01582 0.01650 -0.15836 0.06933 15 6 H 1S -0.14167 -0.03856 0.06319 -0.16169 0.06923 16 7 C 1S 0.02240 -0.02915 -0.05909 -0.00894 -0.02376 17 1PX -0.03676 0.29696 0.23174 -0.01626 -0.04250 18 1PY 0.12853 -0.01421 -0.01100 0.01035 0.06257 19 1PZ 0.34429 -0.09285 -0.01104 -0.05492 -0.13908 20 8 H 1S 0.21144 0.04775 0.06616 -0.06185 -0.15231 21 9 Cl 1S -0.07511 -0.02912 0.01438 -0.00348 0.00347 22 1PX 0.41021 -0.21589 0.33869 -0.07274 0.04873 23 1PY 0.07188 0.46718 -0.55333 -0.25759 0.02024 24 1PZ 0.11174 0.15869 -0.03760 0.85439 -0.28896 25 1D 0 -0.00154 0.00223 0.00216 -0.00216 0.00197 26 1D+1 0.00203 -0.00031 0.00094 -0.00388 0.00392 27 1D-1 -0.00028 0.00391 -0.00073 -0.00362 0.00009 28 1D+2 0.00796 -0.01029 0.00075 -0.00090 -0.00160 29 1D-2 -0.00067 0.00242 0.00467 0.00115 0.00081 30 10 Cl 1S 0.06175 -0.00288 0.00599 -0.00387 -0.00272 31 1PX -0.12661 0.52534 0.57297 0.04868 0.33405 32 1PY -0.34534 0.05729 0.05065 -0.10911 -0.38550 33 1PZ -0.00002 -0.09108 -0.27461 0.28327 0.73402 34 1D 0 0.00346 0.00068 -0.00341 -0.00111 -0.00428 35 1D+1 -0.00006 0.00476 0.00192 -0.00192 -0.00045 36 1D-1 0.00162 -0.00247 -0.00180 -0.00131 -0.00490 37 1D+2 0.00732 -0.00417 0.00555 -0.00075 -0.00161 38 1D-2 -0.00483 0.00805 0.00175 0.00038 -0.00266 16 17 18 19 20 O O V V V Eigenvalues -- -0.37972 -0.33725 -0.02389 -0.00365 0.03526 1 1 C 1S 0.00180 0.04319 -0.04478 -0.04222 -0.04859 2 1PX -0.18970 0.01893 -0.08029 0.17828 0.08674 3 1PY 0.16159 -0.20094 0.14270 -0.15936 -0.02241 4 1PZ 0.49789 -0.23365 0.30596 -0.38610 0.01106 5 2 C 1S 0.00165 0.04747 0.05776 0.00521 0.02512 6 1PX -0.11961 0.02238 0.02904 -0.14182 0.04007 7 1PY 0.50320 0.09895 0.07344 0.49385 -0.10209 8 1PZ 0.27807 0.16997 0.06697 0.32968 -0.04557 9 3 H 1S -0.05502 -0.09886 -0.06324 0.00470 -0.00255 10 4 H 1S 0.03380 -0.08623 0.04917 0.00119 0.02452 11 5 C 1S -0.09931 -0.02705 0.11251 0.01039 -0.30408 12 1PX -0.19445 -0.32619 0.38073 0.35812 0.48143 13 1PY 0.04524 0.33693 -0.43305 -0.13583 0.37405 14 1PZ 0.00346 0.05533 -0.01107 0.00111 0.17884 15 6 H 1S -0.07933 0.06114 0.01854 -0.09067 0.04776 16 7 C 1S 0.04357 -0.04803 -0.15466 0.18482 -0.14283 17 1PX -0.14297 0.47616 0.61010 -0.07957 0.06133 18 1PY 0.03211 0.01338 0.07577 -0.20783 0.15860 19 1PZ -0.09167 -0.18523 -0.23359 -0.13909 0.10583 20 8 H 1S -0.13370 0.07275 0.01033 0.00934 -0.00180 21 9 Cl 1S -0.01021 0.00030 -0.00759 0.01527 0.06907 22 1PX 0.38252 0.24537 -0.14956 0.06578 0.44191 23 1PY -0.11035 -0.25015 0.07160 0.15766 0.37638 24 1PZ -0.08568 -0.06074 -0.01846 0.04156 0.16282 25 1D 0 0.00145 -0.00029 -0.00192 0.00034 0.01079 26 1D+1 0.00130 -0.00093 0.00344 0.00089 -0.00897 27 1D-1 0.00129 0.00403 -0.00174 -0.00229 -0.00766 28 1D+2 -0.00635 -0.00919 0.01301 0.00563 -0.00345 29 1D-2 -0.00142 -0.00142 0.00061 -0.00583 -0.02006 30 10 Cl 1S -0.01442 -0.00143 0.00858 -0.03323 0.02414 31 1PX 0.17862 -0.44482 -0.12285 0.02014 -0.00753 32 1PY 0.18648 -0.06876 0.05968 -0.32256 0.19086 33 1PZ 0.04918 0.13589 0.08934 -0.15522 0.09569 34 1D 0 -0.00080 -0.00299 -0.00379 -0.00377 0.00270 35 1D+1 -0.00221 0.00645 0.00431 -0.00257 0.00079 36 1D-1 0.00219 -0.00466 -0.00518 0.00976 -0.00707 37 1D+2 0.00351 -0.00129 0.00492 -0.01019 0.00619 38 1D-2 -0.00007 0.01364 0.00791 -0.00119 0.00135 21 22 23 24 25 V V V V V Eigenvalues -- 0.04877 0.13962 0.14127 0.17548 0.18093 1 1 C 1S 0.02895 -0.10301 -0.20486 -0.31375 0.26196 2 1PX 0.12023 0.32857 -0.27730 0.23339 -0.09360 3 1PY -0.15962 -0.05089 0.47011 0.07953 -0.07111 4 1PZ -0.32584 0.17959 -0.29309 -0.01154 0.03827 5 2 C 1S -0.00703 -0.11383 -0.21074 0.41332 -0.17821 6 1PX -0.07287 0.55323 -0.07661 0.14572 -0.16035 7 1PY 0.25833 0.31835 0.08129 0.02080 0.15059 8 1PZ 0.15394 -0.25547 -0.23021 0.05252 -0.15357 9 3 H 1S -0.07706 -0.10970 -0.03397 0.06014 -0.10902 10 4 H 1S -0.02314 0.03730 -0.10625 -0.27236 -0.11056 11 5 C 1S 0.12687 0.37018 0.13508 -0.29670 -0.17105 12 1PX -0.00878 0.10203 0.08530 -0.09703 0.08222 13 1PY -0.18495 0.28758 0.17042 -0.15505 0.01632 14 1PZ -0.07848 -0.29385 -0.12981 -0.20679 -0.48246 15 6 H 1S -0.05794 -0.07807 -0.01265 0.44736 0.55962 16 7 C 1S -0.25419 -0.01351 0.32299 0.25980 -0.24529 17 1PX -0.08184 0.02608 -0.01693 0.05085 -0.10330 18 1PY 0.48722 -0.08200 0.42197 0.12594 -0.12257 19 1PZ 0.31587 0.07944 -0.30526 0.10481 -0.11931 20 8 H 1S 0.04957 -0.09060 0.02799 -0.32570 0.32231 21 9 Cl 1S -0.01846 -0.00628 0.00235 -0.00110 0.00231 22 1PX -0.13160 -0.02199 0.01541 -0.01056 -0.00223 23 1PY -0.07305 -0.03902 -0.00292 0.00007 0.00331 24 1PZ -0.03931 0.02248 0.02483 0.00040 0.04261 25 1D 0 -0.00336 -0.00554 -0.00185 0.00215 0.00050 26 1D+1 0.00386 -0.00029 -0.00133 -0.00151 -0.00408 27 1D-1 0.00142 0.00165 -0.00029 -0.00067 -0.00306 28 1D+2 0.00332 -0.00013 -0.00098 0.00089 0.00025 29 1D-2 0.00583 0.00612 0.00141 -0.00162 -0.00133 30 10 Cl 1S 0.06027 -0.00127 -0.00094 -0.00147 -0.00056 31 1PX 0.02870 -0.00568 -0.00163 0.00048 0.01191 32 1PY 0.44846 -0.00343 -0.02584 -0.00630 -0.00432 33 1PZ 0.22205 -0.01253 0.04556 -0.00159 -0.00223 34 1D 0 0.00445 0.00040 -0.00563 -0.00123 0.00146 35 1D+1 -0.00205 -0.00022 -0.00001 -0.00077 0.00047 36 1D-1 -0.01502 0.00116 0.00076 0.00250 -0.00235 37 1D+2 0.01495 0.00087 -0.00503 -0.00216 0.00204 38 1D-2 -0.00274 -0.00026 0.00039 0.00044 -0.00107 26 27 28 29 30 V V V V V Eigenvalues -- 0.19037 0.20493 0.20906 3.22064 3.22307 1 1 C 1S -0.33888 -0.22820 -0.22587 0.00021 -0.00605 2 1PX 0.19677 -0.36153 -0.13373 0.00328 0.00113 3 1PY 0.01329 -0.41004 -0.08579 0.00043 0.00314 4 1PZ 0.08313 0.07281 -0.06233 -0.00002 -0.00157 5 2 C 1S 0.26473 0.00381 -0.32898 -0.00437 -0.00590 6 1PX 0.22304 -0.09558 0.24445 -0.00163 0.00095 7 1PY -0.01984 0.17762 -0.12481 0.00469 0.00101 8 1PZ 0.07533 -0.23321 0.36454 -0.00129 -0.00363 9 3 H 1S 0.14754 0.66292 0.29194 0.00071 -0.00091 10 4 H 1S -0.05289 -0.27267 0.63810 0.00053 -0.00062 11 5 C 1S -0.03507 0.09769 -0.10116 -0.02034 -0.02879 12 1PX -0.08466 0.05943 -0.03897 -0.01078 0.01049 13 1PY -0.04478 0.04692 -0.00171 0.02001 0.00293 14 1PZ 0.11270 -0.02925 -0.20100 0.00442 -0.00393 15 6 H 1S -0.06912 -0.04883 0.21803 -0.00304 -0.01026 16 7 C 1S -0.21407 -0.05192 0.04828 0.00533 -0.02604 17 1PX -0.27251 0.08202 0.01780 0.01708 0.00833 18 1PY 0.11417 -0.01340 0.08282 -0.00215 0.00946 19 1PZ -0.41379 0.06394 -0.01251 -0.00150 0.00166 20 8 H 1S 0.59557 -0.04680 -0.03280 0.00503 -0.00460 21 9 Cl 1S -0.00157 -0.00019 -0.00199 -0.00007 0.00191 22 1PX -0.00357 -0.00276 -0.00892 -0.00401 0.00251 23 1PY -0.00245 0.00034 -0.01249 0.00068 -0.00202 24 1PZ -0.01765 0.00400 0.01245 -0.00023 -0.00105 25 1D 0 0.00049 -0.00133 0.00105 -0.17409 0.06424 26 1D+1 0.00106 0.00019 -0.00147 0.20453 0.38460 27 1D-1 0.00121 0.00051 -0.00146 -0.14472 0.20333 28 1D+2 0.00028 0.00059 -0.00096 0.64933 -0.17897 29 1D-2 -0.00005 0.00116 -0.00143 0.09951 0.54963 30 10 Cl 1S 0.00172 0.00374 0.00154 -0.00121 0.00201 31 1PX 0.01975 -0.00713 0.00240 0.00400 -0.00358 32 1PY -0.00756 0.01773 0.00224 -0.00167 -0.00038 33 1PZ 0.03376 0.00822 0.01217 -0.00091 -0.00065 34 1D 0 -0.00100 0.00050 -0.00034 -0.10327 0.17980 35 1D+1 0.00034 0.00037 0.00011 -0.34221 -0.19213 36 1D-1 -0.00487 -0.00139 -0.00071 -0.03042 0.32689 37 1D+2 0.00156 0.00187 0.00027 0.21875 -0.51207 38 1D-2 -0.00250 0.00045 0.00037 -0.54538 -0.17920 31 32 33 34 35 V V V V V Eigenvalues -- 3.22923 3.23898 3.24221 3.24381 3.24450 1 1 C 1S 0.00675 0.00618 -0.00240 0.00000 -0.00711 2 1PX -0.00216 0.00163 -0.00035 -0.00011 -0.00147 3 1PY -0.00403 -0.00386 0.00148 -0.00056 0.00481 4 1PZ -0.00198 -0.00221 -0.00123 -0.00351 -0.00040 5 2 C 1S 0.01403 0.00208 0.00138 -0.00177 0.00242 6 1PX -0.00268 0.00028 -0.00288 0.00342 -0.00452 7 1PY -0.00791 0.00040 -0.00036 -0.00038 0.00036 8 1PZ -0.00136 0.00087 -0.00334 -0.00135 0.00164 9 3 H 1S 0.00106 0.00171 -0.00059 -0.00001 -0.00152 10 4 H 1S 0.00517 0.00079 0.00406 -0.00135 0.00047 11 5 C 1S 0.01333 0.00337 -0.01724 -0.00119 0.02030 12 1PX -0.00161 -0.00250 0.00512 -0.00310 -0.01456 13 1PY 0.00332 0.00139 0.00733 -0.00168 0.00101 14 1PZ -0.01881 -0.00017 -0.00557 0.00839 -0.00392 15 6 H 1S -0.00455 -0.00048 -0.00626 0.00446 0.00257 16 7 C 1S 0.00364 0.00018 -0.00996 -0.02279 -0.02750 17 1PX -0.00241 0.00104 -0.00408 -0.00067 -0.00051 18 1PY 0.00368 0.00756 0.00149 0.01233 0.00742 19 1PZ -0.01000 -0.01466 0.00558 -0.00358 0.01116 20 8 H 1S -0.00243 -0.00727 -0.00178 -0.00747 -0.00334 21 9 Cl 1S -0.00063 -0.00010 0.00031 -0.00005 -0.00077 22 1PX -0.00007 0.00031 -0.00194 -0.00031 0.00150 23 1PY 0.00087 -0.00028 0.00052 0.00035 -0.00048 24 1PZ -0.00111 0.00047 0.00068 -0.00019 -0.00018 25 1D 0 0.30054 0.26066 -0.17195 -0.54476 0.53726 26 1D+1 0.54457 -0.29804 0.10862 -0.10942 -0.09116 27 1D-1 0.13832 0.15288 0.73965 -0.32626 -0.27392 28 1D+2 0.03111 0.22594 0.21516 -0.10619 0.29802 29 1D-2 -0.46468 0.08599 -0.01743 -0.10050 -0.25503 30 10 Cl 1S -0.00024 -0.00019 -0.00003 0.00061 0.00126 31 1PX 0.00052 0.00019 0.00190 0.00216 0.00077 32 1PY 0.00078 -0.00078 -0.00063 -0.00061 -0.00001 33 1PZ -0.00133 0.00069 0.00026 0.00010 0.00033 34 1D 0 0.27954 0.55690 -0.48407 -0.06462 -0.39340 35 1D+1 -0.33248 0.42634 0.25966 -0.08784 0.10103 36 1D-1 0.21789 0.38332 0.20793 0.72599 0.30372 37 1D+2 0.25840 0.24886 0.08982 0.07782 -0.46359 38 1D-2 0.27033 -0.24543 0.10609 0.13249 -0.01737 36 37 38 V V V Eigenvalues -- 3.25702 3.27332 3.27403 1 1 C 1S -0.00007 -0.00040 0.00392 2 1PX -0.00163 0.00113 0.00084 3 1PY -0.00041 0.00046 -0.00282 4 1PZ -0.00009 0.00036 -0.00107 5 2 C 1S -0.00112 -0.00018 -0.00264 6 1PX 0.00116 -0.00084 0.00392 7 1PY 0.00036 -0.00004 0.00085 8 1PZ 0.00015 -0.00014 0.00002 9 3 H 1S -0.00054 0.00028 0.00080 10 4 H 1S -0.00018 -0.00038 -0.00247 11 5 C 1S -0.01055 -0.00012 -0.00896 12 1PX 0.00161 0.00012 0.00622 13 1PY 0.00925 0.00041 -0.00050 14 1PZ 0.00379 -0.00282 0.00064 15 6 H 1S 0.00024 -0.00012 -0.00364 16 7 C 1S -0.00011 0.00106 0.01087 17 1PX -0.01422 0.00056 -0.00111 18 1PY 0.00008 -0.00050 -0.00407 19 1PZ -0.00010 0.00019 -0.00308 20 8 H 1S -0.00436 -0.00131 0.00243 21 9 Cl 1S 0.00136 -0.00012 -0.00096 22 1PX 0.00253 -0.00069 -0.00569 23 1PY 0.00143 -0.00101 0.00235 24 1PZ 0.00082 0.00235 0.00053 25 1D 0 -0.07737 -0.16499 0.39814 26 1D+1 0.25983 0.55824 0.11382 27 1D-1 -0.27064 -0.22638 -0.20404 28 1D+2 0.46686 -0.19435 -0.30250 29 1D-2 0.38485 -0.24086 0.42571 30 10 Cl 1S -0.00051 0.00002 0.00066 31 1PX 0.00139 -0.00062 -0.00597 32 1PY -0.00203 0.00122 0.00022 33 1PZ -0.00113 -0.00201 0.00033 34 1D 0 0.11738 -0.01692 -0.40107 35 1D+1 0.28678 0.62081 0.02173 36 1D-1 -0.08588 -0.06144 0.14992 37 1D+2 -0.00949 -0.03715 0.57371 38 1D-2 0.61907 -0.35105 -0.02832 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11048 2 1PX 0.06684 1.00874 3 1PY 0.05903 0.04109 1.03507 4 1PZ -0.03419 -0.00152 0.03400 1.03028 5 2 C 1S 0.28372 -0.45292 0.01929 -0.18146 1.11479 6 1PX 0.47469 -0.52980 -0.03491 -0.39631 -0.04525 7 1PY 0.06779 -0.25155 0.31314 0.39112 0.06565 8 1PZ 0.09622 -0.24973 0.16262 0.35156 -0.05834 9 3 H 1S 0.59165 0.51125 0.58040 -0.06327 -0.01268 10 4 H 1S -0.01269 0.02612 -0.00135 0.00977 0.59194 11 5 C 1S -0.01606 0.03238 -0.00456 -0.04004 0.27969 12 1PX 0.01573 -0.04115 0.02594 0.03258 0.11558 13 1PY 0.01034 -0.00955 -0.02662 0.02352 0.32367 14 1PZ 0.00267 -0.00637 -0.01864 -0.02544 -0.32256 15 6 H 1S -0.00241 0.03142 -0.03896 -0.08632 -0.01746 16 7 C 1S 0.27582 0.07554 -0.39386 0.34274 -0.00432 17 1PX 0.00396 0.23690 -0.14958 -0.46410 0.00173 18 1PY 0.38447 0.11534 -0.36765 0.38970 -0.00223 19 1PZ -0.27747 -0.16921 0.45032 0.10094 -0.00158 20 8 H 1S -0.01431 -0.00290 0.01803 -0.04641 0.03832 21 9 Cl 1S 0.00414 -0.00788 0.00142 0.00636 -0.00215 22 1PX 0.03142 -0.06791 0.02232 0.06350 -0.00202 23 1PY 0.04240 -0.06996 0.02083 0.03285 -0.04579 24 1PZ 0.00817 -0.01663 0.00409 0.02129 0.04093 25 1D 0 -0.00238 0.00157 0.00129 -0.00016 -0.01603 26 1D+1 -0.00027 -0.00013 0.00116 0.00188 -0.00885 27 1D-1 0.00041 -0.00029 0.00017 0.00023 -0.00828 28 1D+2 0.00303 -0.00186 -0.00212 -0.00197 -0.00449 29 1D-2 0.00328 -0.00189 -0.00227 -0.00181 0.02699 30 10 Cl 1S -0.00085 -0.00211 0.01145 0.00712 -0.00058 31 1PX -0.00825 -0.03995 0.04689 0.10783 0.00775 32 1PY -0.03832 -0.00989 0.07135 -0.01235 -0.00952 33 1PZ 0.03973 0.02943 -0.03604 -0.00589 -0.00344 34 1D 0 -0.01822 -0.00343 0.01605 0.00005 -0.00782 35 1D+1 0.00012 0.00252 -0.00213 -0.00635 0.00186 36 1D-1 0.00001 -0.00074 -0.00220 0.01204 -0.00256 37 1D+2 -0.02650 -0.00356 0.02197 -0.00305 -0.00778 38 1D-2 -0.00175 0.01237 -0.00103 -0.00590 -0.01215 6 7 8 9 10 6 1PX 0.98908 7 1PY -0.01213 0.98978 8 1PZ 0.04214 -0.00331 1.04693 9 3 H 1S -0.02417 -0.00712 -0.00851 0.82974 10 4 H 1S -0.36189 0.30085 -0.61763 0.01693 0.82597 11 5 C 1S -0.23399 -0.40912 0.26546 0.06079 -0.01007 12 1PX 0.06241 -0.44050 -0.04469 0.07261 -0.01325 13 1PY -0.28206 0.14140 0.51529 -0.03121 -0.02716 14 1PZ 0.22815 0.40406 -0.17931 -0.04330 0.01644 15 6 H 1S 0.00934 0.06015 -0.01279 0.00257 0.05182 16 7 C 1S 0.00768 -0.01646 -0.02409 -0.02333 0.05439 17 1PX -0.02566 0.02323 0.03640 0.00279 -0.07408 18 1PY -0.01964 0.02012 0.00910 -0.00802 0.04414 19 1PZ 0.01124 0.01833 -0.01093 0.02381 -0.00024 20 8 H 1S 0.05367 -0.03512 -0.01086 0.00579 -0.01273 21 9 Cl 1S 0.00655 0.01213 0.00324 -0.00229 -0.00039 22 1PX 0.00725 0.12647 0.05947 -0.03060 -0.00505 23 1PY 0.05077 -0.03066 -0.06740 -0.00225 -0.01033 24 1PZ -0.01090 -0.01501 0.03342 0.00054 -0.01042 25 1D 0 0.00840 0.01272 -0.00720 -0.00158 -0.00324 26 1D+1 0.00388 0.00197 0.00222 0.00034 -0.00454 27 1D-1 0.00355 0.00369 0.00777 -0.00048 -0.00752 28 1D+2 0.00999 -0.01560 -0.00634 0.00181 -0.00443 29 1D-2 -0.01442 -0.01625 0.00835 0.00220 0.00974 30 10 Cl 1S -0.00237 0.00568 0.00368 0.00416 0.00008 31 1PX 0.01607 -0.01403 -0.01444 -0.00793 0.01179 32 1PY -0.03893 0.11904 0.07745 0.05539 0.00267 33 1PZ -0.02338 0.04775 0.03465 0.01956 -0.00104 34 1D 0 -0.00274 0.00756 -0.00062 -0.00276 -0.00179 35 1D+1 -0.00043 0.00093 -0.00069 -0.00032 0.00038 36 1D-1 -0.00082 0.00036 0.00338 -0.00016 -0.00108 37 1D+2 -0.00823 0.00444 0.00084 -0.00435 -0.00232 38 1D-2 -0.00251 0.01165 -0.00003 0.00191 -0.00406 11 12 13 14 15 11 5 C 1S 1.16553 12 1PX 0.04956 0.89669 13 1PY 0.01792 -0.06989 0.95814 14 1PZ 0.06950 -0.03764 0.00495 1.05703 15 6 H 1S 0.60744 0.02814 0.10338 0.75030 0.82264 16 7 C 1S 0.00602 0.13025 -0.09875 0.01859 0.01570 17 1PX -0.12821 -0.49786 0.40811 -0.01554 -0.01584 18 1PY -0.03299 -0.03615 0.02889 0.02395 0.00161 19 1PZ 0.04073 0.17843 -0.15074 -0.00564 0.00881 20 8 H 1S 0.00466 -0.01058 0.01979 -0.01129 0.01651 21 9 Cl 1S 0.05194 -0.07217 -0.05870 -0.02958 -0.00755 22 1PX 0.33780 -0.36184 -0.48672 -0.20053 -0.02800 23 1PY 0.25614 -0.52461 -0.18073 -0.16978 -0.02329 24 1PZ 0.10426 -0.19143 -0.16563 0.00522 -0.06329 25 1D 0 -0.02234 -0.00060 -0.00081 0.01746 0.00090 26 1D+1 0.02359 -0.00409 -0.00844 0.02296 0.02543 27 1D-1 0.02003 -0.00979 0.00008 0.02050 0.02254 28 1D+2 0.00791 0.01678 -0.02142 -0.00173 0.00106 29 1D-2 0.05217 -0.00351 0.00112 -0.00972 0.01876 30 10 Cl 1S -0.00199 -0.00476 0.00311 -0.00058 0.00001 31 1PX 0.02754 0.09107 -0.07885 0.00840 -0.00154 32 1PY -0.00384 0.01104 -0.00608 -0.00763 -0.01799 33 1PZ -0.01660 -0.04456 0.03938 0.00232 -0.01162 34 1D 0 -0.00844 -0.00140 0.00124 0.00462 -0.00115 35 1D+1 -0.00784 -0.00628 0.00729 -0.00490 -0.00573 36 1D-1 0.00648 0.00804 -0.00512 0.00421 0.00555 37 1D+2 0.00204 -0.00565 -0.00465 -0.00055 -0.00055 38 1D-2 -0.02134 -0.01740 0.01393 0.00479 -0.00577 16 17 18 19 20 16 7 C 1S 1.14333 17 1PX 0.01886 1.02974 18 1PY 0.03395 -0.02339 0.90480 19 1PZ 0.08782 0.01630 -0.05036 1.02887 20 8 H 1S 0.58368 0.43581 -0.05416 0.65102 0.84044 21 9 Cl 1S 0.00196 0.00045 0.00206 -0.00038 0.00022 22 1PX -0.01803 0.11846 0.02567 -0.05028 0.00973 23 1PY 0.03669 -0.11867 0.00603 0.04665 -0.00272 24 1PZ 0.00231 0.00049 0.00191 0.00016 0.00179 25 1D 0 -0.00331 0.00415 0.00114 0.00050 -0.00068 26 1D+1 0.00295 -0.00493 -0.00133 0.00278 0.00093 27 1D-1 -0.00064 0.00223 0.00052 -0.00042 0.00045 28 1D+2 0.00958 -0.01877 -0.00366 0.00399 0.00086 29 1D-2 0.00256 -0.00215 -0.00003 -0.00143 0.00079 30 10 Cl 1S 0.05471 -0.00852 -0.08130 -0.04767 -0.00778 31 1PX -0.01895 0.17320 -0.00049 -0.04838 -0.03303 32 1PY 0.43628 -0.08222 -0.61702 -0.40897 -0.02868 33 1PZ 0.20933 -0.09058 -0.37494 -0.10519 -0.06368 34 1D 0 -0.00930 0.00276 -0.00914 0.02231 0.00935 35 1D+1 0.00318 0.01622 -0.00098 0.00260 0.00951 36 1D-1 0.04647 -0.00010 -0.01431 0.01803 0.03224 37 1D+2 -0.04264 -0.00179 -0.00215 0.01577 -0.01195 38 1D-2 0.00310 0.03025 -0.00092 0.00003 0.01253 21 22 23 24 25 21 9 Cl 1S 1.98906 22 1PX -0.07062 1.51939 23 1PY -0.05896 -0.35301 1.64260 24 1PZ -0.02553 -0.16469 -0.13693 1.93289 25 1D 0 0.00026 -0.01093 -0.00964 -0.00240 0.00085 26 1D+1 0.00004 0.01117 0.00640 0.00278 -0.00005 27 1D-1 -0.00004 0.00694 0.00839 0.00403 -0.00003 28 1D+2 -0.00010 0.00686 -0.00230 0.00148 -0.00023 29 1D-2 -0.00010 0.02150 0.01737 0.00732 -0.00128 30 10 Cl 1S 0.00003 0.00145 -0.00016 0.00010 -0.00180 31 1PX -0.00043 -0.02520 0.02073 -0.00149 0.00813 32 1PY 0.00103 0.01021 0.01463 0.00346 -0.00225 33 1PZ 0.00087 0.01952 -0.00367 0.00182 -0.00117 34 1D 0 -0.00177 -0.00965 0.00269 0.00098 0.00033 35 1D+1 -0.00030 -0.00141 0.00000 -0.00553 0.00008 36 1D-1 0.00008 -0.00020 0.00104 0.00125 -0.00016 37 1D+2 0.00282 0.01398 -0.00595 -0.00106 0.00015 38 1D-2 -0.00113 -0.00610 -0.00535 0.00047 0.00057 26 27 28 29 30 26 1D+1 0.00110 27 1D-1 0.00091 0.00089 28 1D+2 0.00025 -0.00001 0.00096 29 1D-2 0.00077 0.00064 0.00020 0.00275 30 10 Cl 1S -0.00049 0.00016 0.00258 -0.00168 1.98915 31 1PX 0.00271 -0.00100 -0.00985 0.00808 0.00036 32 1PY -0.00068 0.00011 0.00535 0.00207 -0.08593 33 1PZ 0.00523 -0.00094 -0.00040 -0.00129 -0.04341 34 1D 0 -0.00004 -0.00002 -0.00021 -0.00058 0.00020 35 1D+1 -0.00030 -0.00017 -0.00032 -0.00023 0.00001 36 1D-1 0.00037 0.00015 0.00050 0.00024 -0.00014 37 1D+2 0.00008 0.00010 -0.00028 -0.00008 0.00023 38 1D-2 -0.00035 -0.00007 -0.00074 -0.00099 0.00006 31 32 33 34 35 31 1PX 1.96585 32 1PY 0.00534 1.30745 33 1PZ 0.01569 -0.34409 1.81172 34 1D 0 -0.00179 -0.00710 -0.00138 0.00088 35 1D+1 0.00228 -0.00090 -0.00025 0.00010 0.00034 36 1D-1 -0.00088 0.02442 0.01172 0.00008 0.00010 37 1D+2 0.00185 -0.02292 -0.01177 0.00082 -0.00014 38 1D-2 0.00174 0.00110 -0.00095 0.00032 0.00054 36 37 38 36 1D-1 0.00241 37 1D+2 -0.00141 0.00229 38 1D-2 0.00009 -0.00012 0.00133 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11048 2 1PX 0.00000 1.00874 3 1PY 0.00000 0.00000 1.03507 4 1PZ 0.00000 0.00000 0.00000 1.03028 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11479 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 Cl 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 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 26 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 27 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 28 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 29 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 30 10 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 38 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.98908 7 1PY 0.00000 0.98978 8 1PZ 0.00000 0.00000 1.04693 9 3 H 1S 0.00000 0.00000 0.00000 0.82974 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.82597 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 Cl 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 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 26 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 27 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 28 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 29 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 30 10 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 38 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 C 1S 1.16553 12 1PX 0.00000 0.89669 13 1PY 0.00000 0.00000 0.95814 14 1PZ 0.00000 0.00000 0.00000 1.05703 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.82264 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 Cl 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 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 26 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 27 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 28 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 29 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 30 10 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 38 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 C 1S 1.14333 17 1PX 0.00000 1.02974 18 1PY 0.00000 0.00000 0.90480 19 1PZ 0.00000 0.00000 0.00000 1.02887 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.84044 21 9 Cl 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 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 26 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 27 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 28 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 29 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 30 10 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 38 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 Cl 1S 1.98906 22 1PX 0.00000 1.51939 23 1PY 0.00000 0.00000 1.64260 24 1PZ 0.00000 0.00000 0.00000 1.93289 25 1D 0 0.00000 0.00000 0.00000 0.00000 0.00085 26 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 27 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 28 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 29 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 30 10 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 38 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1D+1 0.00110 27 1D-1 0.00000 0.00089 28 1D+2 0.00000 0.00000 0.00096 29 1D-2 0.00000 0.00000 0.00000 0.00275 30 10 Cl 1S 0.00000 0.00000 0.00000 0.00000 1.98915 31 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 38 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PX 1.96585 32 1PY 0.00000 1.30745 33 1PZ 0.00000 0.00000 1.81172 34 1D 0 0.00000 0.00000 0.00000 0.00088 35 1D+1 0.00000 0.00000 0.00000 0.00000 0.00034 36 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 38 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 36 1D-1 0.00241 37 1D+2 0.00000 0.00229 38 1D-2 0.00000 0.00000 0.00133 Gross orbital populations: 1 1 1 C 1S 1.11048 2 1PX 1.00874 3 1PY 1.03507 4 1PZ 1.03028 5 2 C 1S 1.11479 6 1PX 0.98908 7 1PY 0.98978 8 1PZ 1.04693 9 3 H 1S 0.82974 10 4 H 1S 0.82597 11 5 C 1S 1.16553 12 1PX 0.89669 13 1PY 0.95814 14 1PZ 1.05703 15 6 H 1S 0.82264 16 7 C 1S 1.14333 17 1PX 1.02974 18 1PY 0.90480 19 1PZ 1.02887 20 8 H 1S 0.84044 21 9 Cl 1S 1.98906 22 1PX 1.51939 23 1PY 1.64260 24 1PZ 1.93289 25 1D 0 0.00085 26 1D+1 0.00110 27 1D-1 0.00089 28 1D+2 0.00096 29 1D-2 0.00275 30 10 Cl 1S 1.98915 31 1PX 1.96585 32 1PY 1.30745 33 1PZ 1.81172 34 1D 0 0.00088 35 1D+1 0.00034 36 1D-1 0.00241 37 1D+2 0.00229 38 1D-2 0.00133 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.184566 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.140584 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.829743 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.825974 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.077392 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.822644 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 Cl 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 Cl 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 4.106746 0.000000 0.000000 0.000000 8 H 0.000000 0.840437 0.000000 0.000000 9 Cl 0.000000 0.000000 7.090499 0.000000 10 Cl 0.000000 0.000000 0.000000 7.081416 Mulliken charges: 1 1 C -0.184566 2 C -0.140584 3 H 0.170257 4 H 0.174026 5 C -0.077392 6 H 0.177356 7 C -0.106746 8 H 0.159563 9 Cl -0.090499 10 Cl -0.081416 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014309 2 C 0.033442 5 C 0.099965 7 C 0.052817 9 Cl -0.090499 10 Cl -0.081416 APT charges: 1 1 C -0.184566 2 C -0.140584 3 H 0.170257 4 H 0.174026 5 C -0.077392 6 H 0.177356 7 C -0.106746 8 H 0.159563 9 Cl -0.090499 10 Cl -0.081416 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.014309 2 C 0.033442 5 C 0.099965 7 C 0.052817 9 Cl -0.090499 10 Cl -0.081416 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7466 Y= 2.2334 Z= 1.0687 Tot= 2.5860 N-N= 1.382328052379D+02 E-N=-2.379156156940D+02 KE=-1.693323469930D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.116377 -1.041305 2 O -0.990531 -0.648763 3 O -0.966499 -0.601153 4 O -0.871975 -0.744748 5 O -0.815162 -0.736363 6 O -0.706355 -0.660850 7 O -0.633885 -0.572441 8 O -0.592260 -0.490749 9 O -0.572691 -0.453468 10 O -0.522928 -0.447975 11 O -0.510481 -0.403991 12 O -0.466412 -0.338524 13 O -0.425699 -0.265631 14 O -0.405752 -0.234448 15 O -0.400935 -0.235805 16 O -0.379718 -0.320219 17 O -0.337245 -0.270184 18 V -0.023889 -0.253706 19 V -0.003653 -0.225101 20 V 0.035265 -0.141858 21 V 0.048767 -0.164702 22 V 0.139623 -0.160634 23 V 0.141273 -0.159792 24 V 0.175482 -0.235128 25 V 0.180934 -0.214922 26 V 0.190374 -0.202229 27 V 0.204933 -0.204249 28 V 0.209060 -0.216655 29 V 3.220639 3.193198 30 V 3.223069 3.196912 31 V 3.229231 3.198750 32 V 3.238984 3.205235 33 V 3.242209 3.208724 34 V 3.243814 3.213288 35 V 3.244499 3.218696 36 V 3.257015 3.228996 37 V 3.273323 3.230979 38 V 3.274028 3.232671 Total kinetic energy from orbitals=-1.693323469930D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 60.622 7.154 45.965 6.870 -3.237 24.832 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000054296 -0.000028108 0.000021064 2 6 0.000044479 -0.000009086 0.000021228 3 1 0.000005152 -0.000009166 0.000005288 4 1 0.000003453 0.000001101 0.000001665 5 6 0.000030327 -0.000048101 -0.000014367 6 1 0.000012049 0.000019063 -0.000004561 7 6 -0.000010303 0.000057387 -0.000042937 8 1 -0.000006988 -0.000000438 0.000005437 9 17 0.000012579 0.000002654 0.000000498 10 17 -0.000036452 0.000014694 0.000006686 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057387 RMS 0.000024422 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000127397 RMS 0.000044751 Search for a saddle point. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.39344 0.01101 0.01609 0.03879 0.04321 Eigenvalues --- 0.04830 0.06204 0.08793 0.08926 0.09089 Eigenvalues --- 0.09541 0.14237 0.14554 0.16134 0.20404 Eigenvalues --- 0.26398 0.26708 0.27023 0.28334 0.28650 Eigenvalues --- 0.29648 0.45611 0.59221 0.72608 Eigenvectors required to have negative eigenvalues: A2 A5 D6 R1 R5 1 0.46495 0.43312 -0.26123 0.25610 -0.23020 A1 A3 R3 D9 A4 1 -0.22776 -0.22694 -0.22547 -0.22371 -0.22093 RFO step: Lambda0=4.770439804D-08 Lambda=-1.77843295D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00048291 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62896 -0.00010 0.00000 -0.00001 -0.00001 2.62895 R2 2.03207 0.00000 0.00000 0.00000 0.00000 2.03206 R3 2.67880 -0.00008 0.00000 -0.00019 -0.00019 2.67861 R4 2.03278 0.00000 0.00000 -0.00002 -0.00002 2.03276 R5 2.67002 -0.00002 0.00000 -0.00002 -0.00002 2.67000 R6 2.05580 0.00000 0.00000 0.00003 0.00003 2.05582 R7 3.26203 -0.00001 0.00000 -0.00014 -0.00014 3.26189 R8 2.05649 0.00000 0.00000 0.00000 0.00000 2.05649 R9 3.26855 -0.00002 0.00000 0.00008 0.00008 3.26863 A1 2.25424 0.00008 0.00000 0.00012 0.00012 2.25436 A2 1.81345 -0.00013 0.00000 -0.00001 -0.00001 1.81344 A3 2.20402 0.00005 0.00000 -0.00008 -0.00008 2.20394 A4 2.26793 0.00005 0.00000 0.00000 0.00000 2.26793 A5 1.79424 -0.00010 0.00000 -0.00009 -0.00009 1.79414 A6 2.21508 0.00005 0.00000 0.00009 0.00009 2.21516 A7 2.18474 -0.00003 0.00000 -0.00031 -0.00031 2.18443 A8 2.07239 0.00001 0.00000 0.00013 0.00013 2.07252 A9 1.96533 0.00002 0.00000 0.00020 0.00020 1.96553 A10 2.13797 0.00002 0.00000 0.00012 0.00012 2.13809 A11 2.10907 -0.00001 0.00000 0.00010 0.00010 2.10917 A12 1.94850 0.00001 0.00000 0.00000 0.00000 1.94850 D1 0.67433 0.00000 0.00000 0.00015 0.00015 0.67448 D2 -2.57991 -0.00003 0.00000 0.00007 0.00007 -2.57984 D3 -2.62381 -0.00001 0.00000 0.00027 0.00027 -2.62354 D4 0.40514 -0.00003 0.00000 0.00019 0.00019 0.40533 D5 -2.39655 0.00001 0.00000 -0.00040 -0.00040 -2.39695 D6 1.21937 -0.00005 0.00000 -0.00096 -0.00096 1.21841 D7 0.59451 0.00000 0.00000 -0.00026 -0.00026 0.59425 D8 -2.07276 -0.00005 0.00000 -0.00082 -0.00082 -2.07358 D9 1.02712 0.00001 0.00000 0.00007 0.00007 1.02720 D10 -2.50997 0.00002 0.00000 0.00021 0.00021 -2.50975 D11 -2.22247 -0.00001 0.00000 -0.00001 -0.00001 -2.22248 D12 0.52363 -0.00001 0.00000 0.00013 0.00013 0.52376 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.001967 0.001800 NO RMS Displacement 0.000483 0.001200 YES Predicted change in Energy=-6.506945D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.186307 1.565157 -0.132798 2 6 0 -0.157691 1.530210 -0.490327 3 1 0 1.894614 2.368218 -0.231350 4 1 0 -0.655531 1.948857 -1.347067 5 6 0 -0.716902 0.667078 0.478476 6 1 0 -0.686456 0.828893 1.553839 7 6 0 1.376517 0.363659 0.594804 8 1 0 1.956383 0.322693 1.514781 9 17 0 -1.985834 -0.402495 0.003808 10 17 0 1.333751 -1.171408 -0.201150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391179 0.000000 3 H 1.075322 2.231878 0.000000 4 H 2.239206 1.075692 2.814948 0.000000 5 C 2.191440 1.412903 3.196521 2.231442 0.000000 6 H 2.625656 2.224871 3.495474 3.109748 1.087895 7 C 1.417457 2.211819 2.229173 3.226908 2.118490 8 H 2.202556 3.154024 2.690160 4.201986 2.887730 9 Cl 3.735344 2.705850 4.773890 3.020501 1.726118 10 Cl 2.741386 3.099477 3.583913 3.873812 2.836741 6 7 8 9 10 6 H 0.000000 7 C 2.322078 0.000000 8 H 2.691164 1.088247 0.000000 9 Cl 2.367972 3.498810 4.283692 0.000000 10 Cl 3.341021 1.729683 2.358905 3.413631 0.000000 Stoichiometry C4H4Cl2 Framework group C1[X(C4H4Cl2)] Deg. of freedom 24 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 1.162241 1.508450 -0.146287 2 6 0 -0.181779 1.474378 -0.503816 3 1 0 1.871071 2.311050 -0.244839 4 1 0 -0.679347 1.893349 -1.360556 5 6 0 -0.741552 0.611610 0.464987 6 1 0 -0.711000 0.773405 1.540350 7 6 0 1.351669 0.306828 0.581315 8 1 0 1.931509 0.265485 1.501292 9 17 0 -2.011180 -0.457136 -0.009681 10 17 0 1.307903 -1.228210 -0.214639 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4533772 1.8525584 1.3195889 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 38 symmetry adapted basis functions of A symmetry. 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.2396959424 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= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\Extensionz\uno\Correct-ts-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 -0.000015 0.000317 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. 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) = 0.934752124878E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-08 -V/T= 1.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000012 0.000000032 0.000000006 2 6 -0.000000013 0.000000000 -0.000000010 3 1 0.000000004 0.000000001 0.000000003 4 1 0.000000003 0.000000001 0.000000001 5 6 -0.000000049 0.000000056 0.000000010 6 1 0.000000003 -0.000000005 0.000000003 7 6 0.000000018 -0.000000030 -0.000000012 8 1 0.000000003 0.000000001 0.000000000 9 17 0.000000039 -0.000000013 -0.000000003 10 17 0.000000004 -0.000000043 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000056 RMS 0.000000020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000060 RMS 0.000000023 Search for a saddle point. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.39344 0.01101 0.01608 0.03879 0.04318 Eigenvalues --- 0.04831 0.06203 0.08793 0.08926 0.09089 Eigenvalues --- 0.09541 0.14237 0.14554 0.16134 0.20404 Eigenvalues --- 0.26398 0.26708 0.27023 0.28334 0.28650 Eigenvalues --- 0.29648 0.45612 0.59222 0.72609 Eigenvectors required to have negative eigenvalues: A2 A5 D6 R1 R5 1 0.46495 0.43312 -0.26124 0.25610 -0.23020 A1 A3 R3 D9 A4 1 -0.22776 -0.22694 -0.22546 -0.22371 -0.22093 RFO step: Lambda0=0.000000000D+00 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62895 0.00000 0.00000 0.00000 0.00000 2.62895 R2 2.03206 0.00000 0.00000 0.00000 0.00000 2.03206 R3 2.67861 0.00000 0.00000 0.00000 0.00000 2.67861 R4 2.03276 0.00000 0.00000 0.00000 0.00000 2.03276 R5 2.67000 0.00000 0.00000 0.00000 0.00000 2.67000 R6 2.05582 0.00000 0.00000 0.00000 0.00000 2.05582 R7 3.26189 0.00000 0.00000 0.00000 0.00000 3.26189 R8 2.05649 0.00000 0.00000 0.00000 0.00000 2.05649 R9 3.26863 0.00000 0.00000 0.00000 0.00000 3.26863 A1 2.25436 0.00000 0.00000 0.00000 0.00000 2.25436 A2 1.81344 0.00000 0.00000 0.00000 0.00000 1.81344 A3 2.20394 0.00000 0.00000 0.00000 0.00000 2.20394 A4 2.26793 0.00000 0.00000 0.00000 0.00000 2.26793 A5 1.79414 0.00000 0.00000 0.00000 0.00000 1.79414 A6 2.21516 0.00000 0.00000 0.00000 0.00000 2.21516 A7 2.18443 0.00000 0.00000 0.00000 0.00000 2.18443 A8 2.07252 0.00000 0.00000 0.00000 0.00000 2.07252 A9 1.96553 0.00000 0.00000 0.00000 0.00000 1.96553 A10 2.13809 0.00000 0.00000 0.00000 0.00000 2.13809 A11 2.10917 0.00000 0.00000 0.00000 0.00000 2.10917 A12 1.94850 0.00000 0.00000 0.00000 0.00000 1.94850 D1 0.67448 0.00000 0.00000 0.00000 0.00000 0.67448 D2 -2.57984 0.00000 0.00000 0.00000 0.00000 -2.57984 D3 -2.62354 0.00000 0.00000 0.00000 0.00000 -2.62354 D4 0.40533 0.00000 0.00000 0.00000 0.00000 0.40533 D5 -2.39695 0.00000 0.00000 0.00000 0.00000 -2.39695 D6 1.21841 0.00000 0.00000 0.00000 0.00000 1.21841 D7 0.59425 0.00000 0.00000 0.00000 0.00000 0.59425 D8 -2.07358 0.00000 0.00000 0.00000 0.00000 -2.07358 D9 1.02720 0.00000 0.00000 0.00000 0.00000 1.02720 D10 -2.50975 0.00000 0.00000 0.00000 0.00000 -2.50975 D11 -2.22248 0.00000 0.00000 0.00000 0.00000 -2.22248 D12 0.52376 0.00000 0.00000 0.00000 0.00000 0.52376 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000002 0.001800 YES RMS Displacement 0.000001 0.001200 YES Predicted change in Energy=-9.798166D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3912 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0753 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4175 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0757 -DE/DX = 0.0 ! ! R5 R(2,5) 1.4129 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0879 -DE/DX = 0.0 ! ! R7 R(5,9) 1.7261 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0882 -DE/DX = 0.0 ! ! R9 R(7,10) 1.7297 -DE/DX = 0.0 ! ! A1 A(2,1,3) 129.1654 -DE/DX = 0.0 ! ! A2 A(2,1,7) 103.9023 -DE/DX = 0.0 ! ! A3 A(3,1,7) 126.2765 -DE/DX = 0.0 ! ! A4 A(1,2,4) 129.9429 -DE/DX = 0.0 ! ! A5 A(1,2,5) 102.7968 -DE/DX = 0.0 ! ! A6 A(4,2,5) 126.9195 -DE/DX = 0.0 ! ! A7 A(2,5,6) 125.1586 -DE/DX = 0.0 ! ! A8 A(2,5,9) 118.7466 -DE/DX = 0.0 ! ! A9 A(6,5,9) 112.6167 -DE/DX = 0.0 ! ! A10 A(1,7,8) 122.5038 -DE/DX = 0.0 ! ! A11 A(1,7,10) 120.8464 -DE/DX = 0.0 ! ! A12 A(8,7,10) 111.6408 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 38.6447 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) -147.814 -DE/DX = 0.0 ! ! D3 D(7,1,2,4) -150.3179 -DE/DX = 0.0 ! ! D4 D(7,1,2,5) 23.2234 -DE/DX = 0.0 ! ! D5 D(2,1,7,8) -137.335 -DE/DX = 0.0 ! ! D6 D(2,1,7,10) 69.8097 -DE/DX = 0.0 ! ! D7 D(3,1,7,8) 34.048 -DE/DX = 0.0 ! ! D8 D(3,1,7,10) -118.8073 -DE/DX = 0.0 ! ! D9 D(1,2,5,6) 58.854 -DE/DX = 0.0 ! ! D10 D(1,2,5,9) -143.7982 -DE/DX = 0.0 ! ! D11 D(4,2,5,6) -127.3387 -DE/DX = 0.0 ! ! D12 D(4,2,5,9) 30.0091 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.186307 1.565157 -0.132798 2 6 0 -0.157691 1.530210 -0.490327 3 1 0 1.894614 2.368218 -0.231350 4 1 0 -0.655531 1.948857 -1.347067 5 6 0 -0.716902 0.667078 0.478476 6 1 0 -0.686456 0.828893 1.553839 7 6 0 1.376517 0.363659 0.594804 8 1 0 1.956383 0.322693 1.514781 9 17 0 -1.985834 -0.402495 0.003808 10 17 0 1.333751 -1.171408 -0.201150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391179 0.000000 3 H 1.075322 2.231878 0.000000 4 H 2.239206 1.075692 2.814948 0.000000 5 C 2.191440 1.412903 3.196521 2.231442 0.000000 6 H 2.625656 2.224871 3.495474 3.109748 1.087895 7 C 1.417457 2.211819 2.229173 3.226908 2.118490 8 H 2.202556 3.154024 2.690160 4.201986 2.887730 9 Cl 3.735344 2.705850 4.773890 3.020501 1.726118 10 Cl 2.741386 3.099477 3.583913 3.873812 2.836741 6 7 8 9 10 6 H 0.000000 7 C 2.322078 0.000000 8 H 2.691164 1.088247 0.000000 9 Cl 2.367972 3.498810 4.283692 0.000000 10 Cl 3.341021 1.729683 2.358905 3.413631 0.000000 Stoichiometry C4H4Cl2 Framework group C1[X(C4H4Cl2)] Deg. of freedom 24 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 1.162241 1.508450 -0.146287 2 6 0 -0.181779 1.474378 -0.503816 3 1 0 1.871071 2.311050 -0.244839 4 1 0 -0.679347 1.893349 -1.360556 5 6 0 -0.741552 0.611610 0.464987 6 1 0 -0.711000 0.773405 1.540350 7 6 0 1.351669 0.306828 0.581315 8 1 0 1.931509 0.265485 1.501292 9 17 0 -2.011180 -0.457136 -0.009681 10 17 0 1.307903 -1.228210 -0.214639 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4533772 1.8525584 1.3195889 ********************************************************************** 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) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.11643 -0.99053 -0.96650 -0.87199 -0.81515 Alpha occ. eigenvalues -- -0.70635 -0.63389 -0.59228 -0.57269 -0.52293 Alpha occ. eigenvalues -- -0.51048 -0.46644 -0.42567 -0.40575 -0.40093 Alpha occ. eigenvalues -- -0.37971 -0.33726 Alpha virt. eigenvalues -- -0.02386 -0.00365 0.03527 0.04876 0.13963 Alpha virt. eigenvalues -- 0.14129 0.17549 0.18093 0.19038 0.20493 Alpha virt. eigenvalues -- 0.20907 3.22062 3.22304 3.22920 3.23899 Alpha virt. eigenvalues -- 3.24219 3.24382 3.24451 3.25705 3.27337 Alpha virt. eigenvalues -- 3.27405 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.11643 -0.99053 -0.96650 -0.87199 -0.81515 1 1 C 1S 0.45832 -0.14760 -0.20084 0.30668 -0.28448 2 1PX -0.14198 -0.05286 0.08545 0.20223 0.08925 3 1PY -0.11557 0.05873 -0.04053 -0.08601 -0.18442 4 1PZ 0.04273 -0.03311 0.02253 0.10983 0.17734 5 2 C 1S 0.46759 0.08807 -0.22449 -0.31433 -0.27354 6 1PX 0.09577 -0.11079 -0.07295 0.19576 -0.17265 7 1PY -0.09475 -0.04122 -0.02231 0.04960 -0.16594 8 1PZ 0.13163 0.02598 -0.02074 -0.02687 0.16902 9 3 H 1S 0.12874 -0.06151 -0.08002 0.17317 -0.18485 10 4 H 1S 0.13107 0.04698 -0.08238 -0.16989 -0.19192 11 5 C 1S 0.39781 0.29572 0.02366 -0.32287 0.39108 12 1PX 0.11625 -0.12400 -0.09636 -0.00071 -0.00315 13 1PY 0.07816 -0.04085 -0.11431 -0.12316 -0.04669 14 1PZ -0.07866 -0.03954 0.03247 0.07842 0.16997 15 6 H 1S 0.15506 0.10350 0.01359 -0.11937 0.28366 16 7 C 1S 0.37851 -0.26593 0.12314 0.39194 0.31028 17 1PX -0.08717 -0.03930 0.03469 0.10860 -0.00117 18 1PY 0.10459 0.02502 -0.17630 0.14723 -0.06756 19 1PZ -0.08761 0.04434 -0.00214 0.00373 0.13633 20 8 H 1S 0.11549 -0.10933 0.06138 0.21445 0.21429 21 9 Cl 1S 0.13495 0.69967 0.48907 0.36482 -0.26563 22 1PX 0.08185 0.12509 0.05390 -0.08295 0.12896 23 1PY 0.06742 0.12109 0.04080 -0.08808 0.09913 24 1PZ 0.01618 0.05022 0.03215 -0.00894 0.08584 25 1D 0 -0.01260 -0.00527 0.00049 0.00873 -0.00414 26 1D+1 0.00436 0.00492 0.00322 -0.00194 0.01401 27 1D-1 0.00299 0.00466 0.00255 -0.00217 0.01165 28 1D+2 0.00553 -0.00160 0.00253 0.00223 0.00473 29 1D-2 0.02289 0.01386 -0.00194 -0.01729 0.01321 30 10 Cl 1S 0.16508 -0.44701 0.73772 -0.33577 -0.23293 31 1PX -0.01846 -0.01874 0.00864 0.02766 -0.00459 32 1PY 0.12321 -0.11209 0.10280 0.09726 0.11980 33 1PZ 0.04101 -0.05679 0.07238 0.04250 0.10058 34 1D 0 -0.01317 0.00067 0.00198 -0.00300 0.00122 35 1D+1 -0.00164 -0.00259 0.00016 0.00311 -0.00219 36 1D-1 0.01269 -0.00881 0.00735 0.01312 0.01912 37 1D+2 -0.02072 0.01330 0.00054 -0.01627 -0.00477 38 1D-2 -0.01086 -0.00659 0.00260 0.01021 -0.00203 6 7 8 9 10 O O O O O Eigenvalues -- -0.70635 -0.63389 -0.59228 -0.57269 -0.52293 1 1 C 1S 0.29446 0.07302 -0.08075 0.03058 0.03423 2 1PX 0.14351 0.28872 -0.29014 -0.14973 -0.03328 3 1PY 0.17406 0.34465 0.16882 0.05808 0.40835 4 1PZ 0.02687 -0.04416 0.03562 -0.29835 -0.14130 5 2 C 1S -0.28821 0.08378 0.08828 0.00512 -0.03068 6 1PX 0.19655 -0.22388 0.15247 0.27948 0.11033 7 1PY -0.00347 0.22944 0.22539 0.15027 -0.18014 8 1PZ 0.20051 -0.23755 0.12826 -0.25466 0.36484 9 3 H 1S 0.27485 0.33017 -0.09200 0.00060 0.24008 10 4 H 1S -0.28981 0.29056 -0.00966 0.09363 -0.32173 11 5 C 1S 0.20695 0.08194 -0.05310 -0.00498 0.06442 12 1PX -0.06613 -0.27052 0.20153 -0.06288 0.09902 13 1PY -0.07021 -0.03143 0.24814 -0.26165 0.06121 14 1PZ 0.29771 0.07668 0.40039 0.30175 -0.30712 15 6 H 1S 0.26536 0.09900 0.26709 0.17495 -0.18166 16 7 C 1S -0.27324 0.04149 -0.00414 0.00575 -0.08065 17 1PX -0.10011 0.27761 -0.01323 -0.11229 0.02069 18 1PY 0.22392 -0.04903 -0.06240 -0.39573 -0.38515 19 1PZ -0.10962 0.28556 0.35476 -0.21507 0.16742 20 8 H 1S -0.23259 0.27870 0.19763 -0.14025 0.08470 21 9 Cl 1S -0.08039 -0.09607 0.14152 -0.03732 -0.00228 22 1PX 0.07879 0.11498 -0.36052 0.11078 0.07550 23 1PY 0.04919 0.18379 -0.27393 -0.01493 0.01457 24 1PZ 0.13033 0.09391 0.02296 0.19324 -0.16716 25 1D 0 0.00259 -0.00045 0.00850 0.00373 -0.00533 26 1D+1 0.01212 0.00414 0.00448 0.00817 -0.00277 27 1D-1 0.01268 0.00319 0.00405 0.00517 -0.00266 28 1D+2 0.00199 -0.00697 -0.00360 0.00634 0.00302 29 1D-2 0.00221 0.00744 -0.00899 -0.00118 0.00166 30 10 Cl 1S 0.16897 0.02353 0.03723 -0.13631 -0.05581 31 1PX -0.03377 0.11061 0.02973 -0.05488 -0.00228 32 1PY -0.20471 -0.10334 -0.17349 0.40966 0.12617 33 1PZ -0.15436 0.07152 0.09326 0.19946 0.28750 34 1D 0 -0.00270 0.00670 0.01095 -0.00232 0.00459 35 1D+1 -0.00587 0.00429 -0.00021 -0.00369 0.00172 36 1D-1 -0.01337 0.00600 0.00689 0.00423 0.00563 37 1D+2 0.00793 0.00367 0.00354 -0.00519 0.00371 38 1D-2 -0.00328 0.00894 0.00205 -0.00332 -0.00097 11 12 13 14 15 O O O O O Eigenvalues -- -0.51048 -0.46644 -0.42567 -0.40575 -0.40093 1 1 C 1S 0.01563 0.03365 -0.02912 0.00618 0.05719 2 1PX -0.34545 -0.21726 0.05566 0.05955 0.06419 3 1PY -0.04174 -0.11250 -0.02937 -0.01169 -0.16756 4 1PZ -0.03577 -0.11425 -0.17642 0.08599 -0.00350 5 2 C 1S 0.01257 0.02430 0.03253 0.05683 -0.02886 6 1PX 0.35123 0.20770 0.02919 -0.12339 0.00256 7 1PY -0.00238 0.04799 -0.15531 -0.06014 -0.04626 8 1PZ -0.08018 0.16631 -0.04529 0.10006 -0.11108 9 3 H 1S -0.18273 -0.15840 0.00898 0.02487 -0.03626 10 4 H 1S -0.06782 -0.15710 -0.01520 -0.01222 0.04565 11 5 C 1S -0.05449 -0.03477 0.08496 -0.02137 0.01796 12 1PX -0.08076 -0.31154 0.17266 0.00694 0.02546 13 1PY -0.39524 0.15410 -0.06115 0.02832 -0.03228 14 1PZ -0.10488 -0.01594 0.01648 -0.15838 0.06937 15 6 H 1S -0.14159 -0.03862 0.06317 -0.16170 0.06930 16 7 C 1S 0.02240 -0.02907 -0.05906 -0.00896 -0.02379 17 1PX -0.03665 0.29685 0.23193 -0.01630 -0.04237 18 1PY 0.12878 -0.01447 -0.01123 0.01038 0.06258 19 1PZ 0.34444 -0.09283 -0.01101 -0.05496 -0.13902 20 8 H 1S 0.21148 0.04781 0.06635 -0.06192 -0.15223 21 9 Cl 1S -0.07506 -0.02915 0.01437 -0.00348 0.00348 22 1PX 0.41008 -0.21564 0.33857 -0.07286 0.04915 23 1PY 0.07157 0.46738 -0.55337 -0.25742 0.01994 24 1PZ 0.11174 0.15858 -0.03734 0.85427 -0.28941 25 1D 0 -0.00154 0.00224 0.00217 -0.00216 0.00197 26 1D+1 0.00203 -0.00031 0.00093 -0.00388 0.00393 27 1D-1 -0.00027 0.00391 -0.00072 -0.00362 0.00009 28 1D+2 0.00795 -0.01029 0.00075 -0.00090 -0.00161 29 1D-2 -0.00068 0.00243 0.00468 0.00115 0.00081 30 10 Cl 1S 0.06180 -0.00285 0.00599 -0.00388 -0.00272 31 1PX -0.12733 0.52531 0.57260 0.04890 0.33410 32 1PY -0.34541 0.05648 0.05002 -0.10931 -0.38577 33 1PZ -0.00007 -0.09121 -0.27528 0.28359 0.73369 34 1D 0 0.00346 0.00068 -0.00341 -0.00111 -0.00428 35 1D+1 -0.00006 0.00476 0.00192 -0.00192 -0.00045 36 1D-1 0.00162 -0.00248 -0.00180 -0.00131 -0.00490 37 1D+2 0.00732 -0.00416 0.00557 -0.00075 -0.00161 38 1D-2 -0.00485 0.00805 0.00174 0.00038 -0.00266 16 17 18 19 20 O O V V V Eigenvalues -- -0.37971 -0.33726 -0.02386 -0.00365 0.03527 1 1 C 1S 0.00181 0.04316 -0.04483 -0.04221 -0.04858 2 1PX -0.18963 0.01876 -0.08010 0.17828 0.08674 3 1PY 0.16169 -0.20082 0.14260 -0.15949 -0.02250 4 1PZ 0.49791 -0.23349 0.30568 -0.38630 0.01102 5 2 C 1S 0.00165 0.04746 0.05776 0.00516 0.02513 6 1PX -0.11943 0.02232 0.02891 -0.14167 0.04002 7 1PY 0.50319 0.09929 0.07391 0.49384 -0.10206 8 1PZ 0.27795 0.17020 0.06730 0.32954 -0.04552 9 3 H 1S -0.05498 -0.09886 -0.06322 0.00481 -0.00257 10 4 H 1S 0.03383 -0.08624 0.04919 0.00114 0.02450 11 5 C 1S -0.09931 -0.02711 0.11248 0.01029 -0.30413 12 1PX -0.19434 -0.32612 0.38088 0.35775 0.48153 13 1PY 0.04521 0.33708 -0.43326 -0.13563 0.37387 14 1PZ 0.00339 0.05524 -0.01095 0.00115 0.17876 15 6 H 1S -0.07937 0.06108 0.01844 -0.09070 0.04779 16 7 C 1S 0.04359 -0.04790 -0.15442 0.18500 -0.14283 17 1PX -0.14313 0.47601 0.61006 -0.08048 0.06149 18 1PY 0.03222 0.01292 0.07506 -0.20784 0.15856 19 1PZ -0.09154 -0.18546 -0.23391 -0.13885 0.10585 20 8 H 1S -0.13369 0.07265 0.01031 0.00930 -0.00179 21 9 Cl 1S -0.01020 0.00029 -0.00758 0.01528 0.06908 22 1PX 0.38242 0.24535 -0.14945 0.06592 0.44202 23 1PY -0.11046 -0.25015 0.07183 0.15761 0.37629 24 1PZ -0.08556 -0.06064 -0.01843 0.04155 0.16280 25 1D 0 0.00145 -0.00029 -0.00192 0.00034 0.01079 26 1D+1 0.00130 -0.00093 0.00345 0.00089 -0.00897 27 1D-1 0.00129 0.00403 -0.00174 -0.00229 -0.00766 28 1D+2 -0.00635 -0.00919 0.01302 0.00562 -0.00346 29 1D-2 -0.00141 -0.00143 0.00059 -0.00583 -0.02006 30 10 Cl 1S -0.01442 -0.00144 0.00855 -0.03325 0.02414 31 1PX 0.17926 -0.44492 -0.12263 0.01984 -0.00726 32 1PY 0.18641 -0.06814 0.05950 -0.32268 0.19090 33 1PZ 0.04888 0.13611 0.08925 -0.15532 0.09568 34 1D 0 -0.00080 -0.00300 -0.00380 -0.00376 0.00271 35 1D+1 -0.00221 0.00644 0.00429 -0.00257 0.00079 36 1D-1 0.00220 -0.00467 -0.00518 0.00977 -0.00708 37 1D+2 0.00351 -0.00126 0.00493 -0.01019 0.00619 38 1D-2 -0.00008 0.01365 0.00789 -0.00117 0.00133 21 22 23 24 25 V V V V V Eigenvalues -- 0.04876 0.13963 0.14129 0.17549 0.18093 1 1 C 1S 0.02893 -0.10297 -0.20475 -0.31356 0.26207 2 1PX 0.12021 0.32870 -0.27687 0.23317 -0.09369 3 1PY -0.15967 -0.05135 0.47029 0.07943 -0.07124 4 1PZ -0.32586 0.17979 -0.29295 -0.01158 0.03829 5 2 C 1S -0.00698 -0.11367 -0.21092 0.41313 -0.17832 6 1PX -0.07272 0.55351 -0.07634 0.14548 -0.16029 7 1PY 0.25840 0.31803 0.08152 0.02070 0.15062 8 1PZ 0.15394 -0.25525 -0.23042 0.05249 -0.15348 9 3 H 1S -0.07710 -0.10964 -0.03415 0.06011 -0.10894 10 4 H 1S -0.02315 0.03734 -0.10622 -0.27234 -0.11038 11 5 C 1S 0.12692 0.37001 0.13526 -0.29678 -0.17102 12 1PX -0.00882 0.10212 0.08548 -0.09707 0.08222 13 1PY -0.18501 0.28739 0.17055 -0.15510 0.01614 14 1PZ -0.07846 -0.29391 -0.13010 -0.20693 -0.48238 15 6 H 1S -0.05795 -0.07790 -0.01259 0.44758 0.55953 16 7 C 1S -0.25418 -0.01365 0.32296 0.25989 -0.24546 17 1PX -0.08126 0.02605 -0.01669 0.05104 -0.10341 18 1PY 0.48726 -0.08226 0.42190 0.12583 -0.12257 19 1PZ 0.31589 0.07958 -0.30512 0.10490 -0.11927 20 8 H 1S 0.04957 -0.09066 0.02798 -0.32585 0.32241 21 9 Cl 1S -0.01847 -0.00628 0.00235 -0.00110 0.00231 22 1PX -0.13167 -0.02201 0.01540 -0.01057 -0.00225 23 1PY -0.07305 -0.03901 -0.00294 0.00007 0.00331 24 1PZ -0.03932 0.02249 0.02486 0.00042 0.04261 25 1D 0 -0.00336 -0.00553 -0.00185 0.00215 0.00050 26 1D+1 0.00386 -0.00029 -0.00133 -0.00152 -0.00408 27 1D-1 0.00142 0.00165 -0.00029 -0.00067 -0.00306 28 1D+2 0.00332 -0.00013 -0.00098 0.00089 0.00025 29 1D-2 0.00583 0.00612 0.00141 -0.00162 -0.00133 30 10 Cl 1S 0.06026 -0.00128 -0.00093 -0.00148 -0.00056 31 1PX 0.02933 -0.00569 -0.00163 0.00048 0.01191 32 1PY 0.44841 -0.00344 -0.02581 -0.00631 -0.00434 33 1PZ 0.22197 -0.01256 0.04555 -0.00160 -0.00224 34 1D 0 0.00445 0.00041 -0.00563 -0.00123 0.00147 35 1D+1 -0.00207 -0.00022 -0.00001 -0.00077 0.00047 36 1D-1 -0.01501 0.00116 0.00075 0.00250 -0.00235 37 1D+2 0.01495 0.00087 -0.00503 -0.00216 0.00204 38 1D-2 -0.00278 -0.00026 0.00040 0.00044 -0.00107 26 27 28 29 30 V V V V V Eigenvalues -- 0.19038 0.20493 0.20907 3.22062 3.22304 1 1 C 1S -0.33906 -0.22825 -0.22585 0.00019 -0.00605 2 1PX 0.19681 -0.36187 -0.13370 0.00328 0.00113 3 1PY 0.01325 -0.40982 -0.08557 0.00043 0.00314 4 1PZ 0.08313 0.07268 -0.06240 -0.00003 -0.00156 5 2 C 1S 0.26490 0.00368 -0.32897 -0.00439 -0.00589 6 1PX 0.22305 -0.09541 0.24433 -0.00162 0.00095 7 1PY -0.01991 0.17762 -0.12501 0.00470 0.00099 8 1PZ 0.07532 -0.23315 0.36469 -0.00130 -0.00363 9 3 H 1S 0.14760 0.66299 0.29179 0.00070 -0.00092 10 4 H 1S -0.05309 -0.27249 0.63820 0.00053 -0.00062 11 5 C 1S -0.03517 0.09769 -0.10117 -0.02043 -0.02877 12 1PX -0.08470 0.05945 -0.03899 -0.01075 0.01054 13 1PY -0.04476 0.04691 -0.00176 0.02004 0.00287 14 1PZ 0.11262 -0.02930 -0.20088 0.00440 -0.00394 15 6 H 1S -0.06896 -0.04881 0.21793 -0.00307 -0.01026 16 7 C 1S -0.21391 -0.05187 0.04831 0.00526 -0.02601 17 1PX -0.27247 0.08205 0.01782 0.01708 0.00829 18 1PY 0.11455 -0.01341 0.08285 -0.00215 0.00943 19 1PZ -0.41372 0.06395 -0.01255 -0.00150 0.00167 20 8 H 1S 0.59543 -0.04686 -0.03276 0.00501 -0.00460 21 9 Cl 1S -0.00157 -0.00019 -0.00198 -0.00006 0.00191 22 1PX -0.00357 -0.00277 -0.00892 -0.00400 0.00252 23 1PY -0.00245 0.00033 -0.01248 0.00067 -0.00203 24 1PZ -0.01765 0.00401 0.01245 -0.00024 -0.00105 25 1D 0 0.00049 -0.00133 0.00105 -0.17380 0.06465 26 1D+1 0.00106 0.00019 -0.00147 0.20589 0.38436 27 1D-1 0.00121 0.00051 -0.00146 -0.14452 0.20398 28 1D+2 0.00028 0.00059 -0.00096 0.64958 -0.18074 29 1D-2 -0.00005 0.00116 -0.00143 0.10091 0.55026 30 10 Cl 1S 0.00172 0.00375 0.00154 -0.00121 0.00202 31 1PX 0.01974 -0.00711 0.00241 0.00400 -0.00361 32 1PY -0.00759 0.01775 0.00224 -0.00168 -0.00037 33 1PZ 0.03375 0.00823 0.01217 -0.00091 -0.00065 34 1D 0 -0.00100 0.00050 -0.00034 -0.10249 0.17992 35 1D+1 0.00034 0.00036 0.00010 -0.34243 -0.19050 36 1D-1 -0.00487 -0.00139 -0.00071 -0.02903 0.32617 37 1D+2 0.00155 0.00187 0.00027 0.21594 -0.51260 38 1D-2 -0.00251 0.00044 0.00037 -0.54565 -0.17651 31 32 33 34 35 V V V V V Eigenvalues -- 3.22920 3.23899 3.24219 3.24382 3.24451 1 1 C 1S 0.00672 0.00615 -0.00236 0.00022 -0.00716 2 1PX -0.00217 0.00161 -0.00034 -0.00007 -0.00147 3 1PY -0.00401 -0.00384 0.00147 -0.00071 0.00483 4 1PZ -0.00197 -0.00220 -0.00119 -0.00352 -0.00050 5 2 C 1S 0.01403 0.00213 0.00135 -0.00181 0.00235 6 1PX -0.00270 0.00023 -0.00286 0.00353 -0.00444 7 1PY -0.00791 0.00038 -0.00036 -0.00040 0.00035 8 1PZ -0.00136 0.00087 -0.00335 -0.00141 0.00156 9 3 H 1S 0.00105 0.00171 -0.00059 0.00004 -0.00153 10 4 H 1S 0.00518 0.00083 0.00406 -0.00134 0.00046 11 5 C 1S 0.01333 0.00339 -0.01742 -0.00185 0.02005 12 1PX -0.00160 -0.00251 0.00527 -0.00266 -0.01457 13 1PY 0.00332 0.00144 0.00731 -0.00166 0.00102 14 1PZ -0.01884 -0.00029 -0.00557 0.00845 -0.00372 15 6 H 1S -0.00456 -0.00053 -0.00629 0.00434 0.00264 16 7 C 1S 0.00362 0.00017 -0.00961 -0.02205 -0.02826 17 1PX -0.00241 0.00103 -0.00406 -0.00065 -0.00056 18 1PY 0.00367 0.00753 0.00134 0.01217 0.00777 19 1PZ -0.00995 -0.01460 0.00557 -0.00396 0.01116 20 8 H 1S -0.00242 -0.00725 -0.00167 -0.00743 -0.00355 21 9 Cl 1S -0.00063 -0.00010 0.00032 -0.00003 -0.00077 22 1PX -0.00007 0.00031 -0.00196 -0.00036 0.00148 23 1PY 0.00087 -0.00028 0.00053 0.00037 -0.00047 24 1PZ -0.00111 0.00047 0.00068 -0.00018 -0.00018 25 1D 0 0.30083 0.26551 -0.17583 -0.55925 0.51886 26 1D+1 0.54564 -0.29654 0.11051 -0.10696 -0.09265 27 1D-1 0.13847 0.15764 0.74329 -0.31373 -0.27677 28 1D+2 0.03058 0.22857 0.21188 -0.11258 0.29560 29 1D-2 -0.46506 0.08493 -0.01556 -0.09289 -0.25728 30 10 Cl 1S -0.00024 -0.00019 -0.00004 0.00057 0.00128 31 1PX 0.00052 0.00018 0.00189 0.00215 0.00084 32 1PY 0.00079 -0.00078 -0.00062 -0.00062 -0.00004 33 1PZ -0.00134 0.00070 0.00026 0.00010 0.00033 34 1D 0 0.27802 0.55422 -0.48266 -0.05177 -0.40156 35 1D+1 -0.33246 0.42760 0.25710 -0.08666 0.09985 36 1D-1 0.21733 0.38150 0.19945 0.72044 0.32516 37 1D+2 0.25767 0.24714 0.09229 0.09272 -0.46176 38 1D-2 0.26992 -0.24540 0.10601 0.13192 -0.01075 36 37 38 V V V Eigenvalues -- 3.25705 3.27337 3.27405 1 1 C 1S -0.00007 -0.00039 0.00392 2 1PX -0.00164 0.00113 0.00083 3 1PY -0.00041 0.00045 -0.00283 4 1PZ -0.00009 0.00035 -0.00108 5 2 C 1S -0.00111 -0.00019 -0.00264 6 1PX 0.00116 -0.00083 0.00392 7 1PY 0.00035 -0.00003 0.00084 8 1PZ 0.00015 -0.00014 0.00002 9 3 H 1S -0.00054 0.00028 0.00080 10 4 H 1S -0.00018 -0.00038 -0.00246 11 5 C 1S -0.01053 -0.00013 -0.00898 12 1PX 0.00163 0.00013 0.00622 13 1PY 0.00922 0.00041 -0.00049 14 1PZ 0.00377 -0.00281 0.00065 15 6 H 1S 0.00024 -0.00012 -0.00364 16 7 C 1S -0.00012 0.00108 0.01087 17 1PX -0.01425 0.00056 -0.00113 18 1PY 0.00010 -0.00051 -0.00407 19 1PZ -0.00010 0.00018 -0.00308 20 8 H 1S -0.00437 -0.00131 0.00244 21 9 Cl 1S 0.00136 -0.00012 -0.00096 22 1PX 0.00254 -0.00071 -0.00571 23 1PY 0.00143 -0.00101 0.00236 24 1PZ 0.00083 0.00236 0.00053 25 1D 0 -0.07736 -0.16380 0.39788 26 1D+1 0.25966 0.55784 0.11263 27 1D-1 -0.26988 -0.22655 -0.20318 28 1D+2 0.46653 -0.19474 -0.30161 29 1D-2 0.38422 -0.23972 0.42602 30 10 Cl 1S -0.00051 0.00002 0.00066 31 1PX 0.00139 -0.00063 -0.00598 32 1PY -0.00203 0.00122 0.00022 33 1PZ -0.00113 -0.00202 0.00034 34 1D 0 0.11713 -0.01785 -0.40151 35 1D+1 0.28739 0.62152 0.02062 36 1D-1 -0.08619 -0.06170 0.15025 37 1D+2 -0.00800 -0.03668 0.57430 38 1D-2 0.61986 -0.35141 -0.02858 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11045 2 1PX 0.06686 1.00879 3 1PY 0.05903 0.04110 1.03501 4 1PZ -0.03416 -0.00150 0.03400 1.03034 5 2 C 1S 0.28372 -0.45288 0.01958 -0.18151 1.11478 6 1PX 0.47470 -0.52986 -0.03440 -0.39623 -0.04522 7 1PY 0.06759 -0.25114 0.31319 0.39122 0.06568 8 1PZ 0.09631 -0.24973 0.16268 0.35139 -0.05834 9 3 H 1S 0.59164 0.51161 0.58010 -0.06316 -0.01267 10 4 H 1S -0.01268 0.02612 -0.00137 0.00977 0.59195 11 5 C 1S -0.01607 0.03238 -0.00458 -0.04004 0.27968 12 1PX 0.01576 -0.04115 0.02592 0.03259 0.11574 13 1PY 0.01032 -0.00955 -0.02661 0.02348 0.32358 14 1PZ 0.00266 -0.00637 -0.01863 -0.02546 -0.32261 15 6 H 1S -0.00242 0.03141 -0.03896 -0.08630 -0.01745 16 7 C 1S 0.27587 0.07530 -0.39403 0.34265 -0.00431 17 1PX 0.00415 0.23695 -0.14988 -0.46390 0.00172 18 1PY 0.38449 0.11491 -0.36761 0.39007 -0.00224 19 1PZ -0.27742 -0.16900 0.45045 0.10126 -0.00159 20 8 H 1S -0.01432 -0.00289 0.01805 -0.04640 0.03833 21 9 Cl 1S 0.00414 -0.00788 0.00142 0.00636 -0.00214 22 1PX 0.03143 -0.06791 0.02235 0.06348 -0.00204 23 1PY 0.04240 -0.06993 0.02085 0.03282 -0.04578 24 1PZ 0.00817 -0.01662 0.00409 0.02128 0.04095 25 1D 0 -0.00238 0.00157 0.00129 -0.00016 -0.01603 26 1D+1 -0.00027 -0.00013 0.00116 0.00188 -0.00885 27 1D-1 0.00041 -0.00029 0.00017 0.00023 -0.00828 28 1D+2 0.00304 -0.00187 -0.00212 -0.00197 -0.00447 29 1D-2 0.00328 -0.00189 -0.00227 -0.00181 0.02699 30 10 Cl 1S -0.00084 -0.00209 0.01145 0.00712 -0.00059 31 1PX -0.00825 -0.03993 0.04696 0.10782 0.00773 32 1PY -0.03830 -0.00980 0.07134 -0.01240 -0.00955 33 1PZ 0.03972 0.02944 -0.03607 -0.00597 -0.00345 34 1D 0 -0.01822 -0.00341 0.01605 0.00006 -0.00783 35 1D+1 0.00012 0.00252 -0.00213 -0.00634 0.00186 36 1D-1 0.00001 -0.00074 -0.00219 0.01205 -0.00256 37 1D+2 -0.02650 -0.00352 0.02197 -0.00306 -0.00781 38 1D-2 -0.00169 0.01237 -0.00108 -0.00589 -0.01214 6 7 8 9 10 6 1PX 0.98906 7 1PY -0.01212 0.98981 8 1PZ 0.04213 -0.00331 1.04696 9 3 H 1S -0.02417 -0.00714 -0.00852 0.82973 10 4 H 1S -0.36163 0.30099 -0.61772 0.01693 0.82597 11 5 C 1S -0.23420 -0.40900 0.26542 0.06079 -0.01007 12 1PX 0.06211 -0.44062 -0.04451 0.07259 -0.01326 13 1PY -0.28210 0.14186 0.51528 -0.03122 -0.02715 14 1PZ 0.22842 0.40389 -0.17938 -0.04329 0.01645 15 6 H 1S 0.00936 0.06014 -0.01277 0.00258 0.05182 16 7 C 1S 0.00769 -0.01646 -0.02407 -0.02333 0.05437 17 1PX -0.02567 0.02329 0.03643 0.00281 -0.07405 18 1PY -0.01962 0.02010 0.00904 -0.00799 0.04420 19 1PZ 0.01124 0.01832 -0.01095 0.02380 -0.00019 20 8 H 1S 0.05366 -0.03513 -0.01083 0.00579 -0.01273 21 9 Cl 1S 0.00655 0.01213 0.00324 -0.00229 -0.00039 22 1PX 0.00731 0.12652 0.05948 -0.03060 -0.00505 23 1PY 0.05078 -0.03076 -0.06743 -0.00224 -0.01033 24 1PZ -0.01093 -0.01500 0.03344 0.00054 -0.01041 25 1D 0 0.00840 0.01271 -0.00720 -0.00158 -0.00324 26 1D+1 0.00388 0.00197 0.00222 0.00034 -0.00454 27 1D-1 0.00355 0.00369 0.00777 -0.00048 -0.00751 28 1D+2 0.00998 -0.01562 -0.00634 0.00181 -0.00442 29 1D-2 -0.01443 -0.01623 0.00835 0.00220 0.00974 30 10 Cl 1S -0.00237 0.00568 0.00368 0.00416 0.00008 31 1PX 0.01601 -0.01393 -0.01436 -0.00784 0.01179 32 1PY -0.03894 0.11908 0.07744 0.05544 0.00268 33 1PZ -0.02338 0.04779 0.03466 0.01958 -0.00104 34 1D 0 -0.00274 0.00756 -0.00062 -0.00276 -0.00179 35 1D+1 -0.00043 0.00093 -0.00069 -0.00032 0.00038 36 1D-1 -0.00082 0.00036 0.00338 -0.00016 -0.00108 37 1D+2 -0.00823 0.00447 0.00084 -0.00434 -0.00233 38 1D-2 -0.00248 0.01166 -0.00003 0.00191 -0.00406 11 12 13 14 15 11 5 C 1S 1.16552 12 1PX 0.04957 0.89666 13 1PY 0.01789 -0.06984 0.95822 14 1PZ 0.06950 -0.03761 0.00497 1.05705 15 6 H 1S 0.60742 0.02821 0.10353 0.75029 0.82264 16 7 C 1S 0.00601 0.13011 -0.09872 0.01862 0.01570 17 1PX -0.12820 -0.49760 0.40822 -0.01563 -0.01584 18 1PY -0.03289 -0.03573 0.02856 0.02394 0.00162 19 1PZ 0.04074 0.17849 -0.15092 -0.00559 0.00881 20 8 H 1S 0.00468 -0.01054 0.01976 -0.01129 0.01650 21 9 Cl 1S 0.05195 -0.07219 -0.05868 -0.02958 -0.00755 22 1PX 0.33791 -0.36212 -0.48664 -0.20050 -0.02801 23 1PY 0.25610 -0.52464 -0.18041 -0.16971 -0.02329 24 1PZ 0.10426 -0.19144 -0.16556 0.00528 -0.06332 25 1D 0 -0.02235 -0.00060 -0.00081 0.01745 0.00089 26 1D+1 0.02359 -0.00409 -0.00843 0.02296 0.02543 27 1D-1 0.02003 -0.00979 0.00008 0.02050 0.02253 28 1D+2 0.00794 0.01678 -0.02142 -0.00173 0.00107 29 1D-2 0.05217 -0.00351 0.00113 -0.00971 0.01876 30 10 Cl 1S -0.00200 -0.00476 0.00311 -0.00059 0.00001 31 1PX 0.02750 0.09093 -0.07876 0.00843 -0.00158 32 1PY -0.00387 0.01097 -0.00605 -0.00765 -0.01800 33 1PZ -0.01661 -0.04456 0.03941 0.00230 -0.01163 34 1D 0 -0.00845 -0.00139 0.00124 0.00463 -0.00115 35 1D+1 -0.00784 -0.00627 0.00729 -0.00491 -0.00574 36 1D-1 0.00650 0.00805 -0.00513 0.00422 0.00556 37 1D+2 0.00200 -0.00569 -0.00463 -0.00054 -0.00056 38 1D-2 -0.02137 -0.01738 0.01395 0.00480 -0.00578 16 17 18 19 20 16 7 C 1S 1.14330 17 1PX 0.01901 1.02966 18 1PY 0.03393 -0.02356 0.90484 19 1PZ 0.08779 0.01622 -0.05037 1.02890 20 8 H 1S 0.58369 0.43589 -0.05464 0.65092 0.84043 21 9 Cl 1S 0.00195 0.00045 0.00206 -0.00038 0.00022 22 1PX -0.01800 0.11844 0.02557 -0.05030 0.00973 23 1PY 0.03667 -0.11869 0.00613 0.04671 -0.00272 24 1PZ 0.00230 0.00052 0.00192 0.00015 0.00179 25 1D 0 -0.00331 0.00416 0.00113 0.00050 -0.00068 26 1D+1 0.00295 -0.00494 -0.00132 0.00278 0.00093 27 1D-1 -0.00064 0.00223 0.00052 -0.00042 0.00045 28 1D+2 0.00958 -0.01877 -0.00365 0.00399 0.00087 29 1D-2 0.00256 -0.00214 -0.00003 -0.00144 0.00079 30 10 Cl 1S 0.05471 -0.00863 -0.08128 -0.04766 -0.00778 31 1PX -0.01833 0.17294 -0.00154 -0.04891 -0.03308 32 1PY 0.43630 -0.08320 -0.61697 -0.40890 -0.02866 33 1PZ 0.20930 -0.09109 -0.37479 -0.10511 -0.06367 34 1D 0 -0.00930 0.00275 -0.00914 0.02230 0.00934 35 1D+1 0.00324 0.01622 -0.00102 0.00262 0.00956 36 1D-1 0.04646 -0.00014 -0.01430 0.01803 0.03223 37 1D+2 -0.04263 -0.00171 -0.00214 0.01577 -0.01192 38 1D-2 0.00322 0.03026 -0.00096 -0.00001 0.01257 21 22 23 24 25 21 9 Cl 1S 1.98906 22 1PX -0.07065 1.51919 23 1PY -0.05895 -0.35301 1.64270 24 1PZ -0.02553 -0.16471 -0.13688 1.93290 25 1D 0 0.00026 -0.01094 -0.00964 -0.00240 0.00085 26 1D+1 0.00004 0.01117 0.00640 0.00278 -0.00005 27 1D-1 -0.00004 0.00694 0.00839 0.00403 -0.00003 28 1D+2 -0.00010 0.00687 -0.00230 0.00149 -0.00023 29 1D-2 -0.00010 0.02151 0.01737 0.00732 -0.00128 30 10 Cl 1S 0.00003 0.00145 -0.00016 0.00011 -0.00180 31 1PX -0.00043 -0.02514 0.02074 -0.00148 0.00815 32 1PY 0.00103 0.01023 0.01463 0.00346 -0.00226 33 1PZ 0.00087 0.01953 -0.00368 0.00182 -0.00117 34 1D 0 -0.00178 -0.00967 0.00270 0.00098 0.00033 35 1D+1 -0.00030 -0.00142 0.00001 -0.00555 0.00008 36 1D-1 0.00008 -0.00020 0.00104 0.00126 -0.00016 37 1D+2 0.00283 0.01400 -0.00598 -0.00106 0.00015 38 1D-2 -0.00113 -0.00614 -0.00535 0.00048 0.00057 26 27 28 29 30 26 1D+1 0.00110 27 1D-1 0.00091 0.00089 28 1D+2 0.00025 -0.00001 0.00096 29 1D-2 0.00077 0.00064 0.00020 0.00275 30 10 Cl 1S -0.00050 0.00016 0.00258 -0.00169 1.98915 31 1PX 0.00271 -0.00100 -0.00986 0.00811 0.00024 32 1PY -0.00068 0.00011 0.00537 0.00206 -0.08593 33 1PZ 0.00525 -0.00095 -0.00040 -0.00129 -0.04340 34 1D 0 -0.00004 -0.00002 -0.00021 -0.00058 0.00020 35 1D+1 -0.00030 -0.00017 -0.00032 -0.00023 0.00001 36 1D-1 0.00037 0.00015 0.00050 0.00024 -0.00014 37 1D+2 0.00008 0.00010 -0.00028 -0.00008 0.00023 38 1D-2 -0.00035 -0.00007 -0.00074 -0.00099 0.00006 31 32 33 34 35 31 1PX 1.96591 32 1PY 0.00442 1.30740 33 1PZ 0.01521 -0.34406 1.81176 34 1D 0 -0.00180 -0.00710 -0.00138 0.00088 35 1D+1 0.00228 -0.00087 -0.00023 0.00010 0.00034 36 1D-1 -0.00085 0.02442 0.01172 0.00008 0.00011 37 1D+2 0.00183 -0.02292 -0.01177 0.00082 -0.00014 38 1D-2 0.00174 0.00116 -0.00092 0.00032 0.00054 36 37 38 36 1D-1 0.00241 37 1D+2 -0.00141 0.00229 38 1D-2 0.00009 -0.00013 0.00134 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11045 2 1PX 0.00000 1.00879 3 1PY 0.00000 0.00000 1.03501 4 1PZ 0.00000 0.00000 0.00000 1.03034 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11478 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 Cl 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 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 26 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 27 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 28 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 29 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 30 10 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 38 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.98906 7 1PY 0.00000 0.98981 8 1PZ 0.00000 0.00000 1.04696 9 3 H 1S 0.00000 0.00000 0.00000 0.82973 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.82597 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 Cl 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 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 26 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 27 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 28 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 29 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 30 10 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 38 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 C 1S 1.16552 12 1PX 0.00000 0.89666 13 1PY 0.00000 0.00000 0.95822 14 1PZ 0.00000 0.00000 0.00000 1.05705 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.82264 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 Cl 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 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 26 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 27 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 28 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 29 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 30 10 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 38 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 C 1S 1.14330 17 1PX 0.00000 1.02966 18 1PY 0.00000 0.00000 0.90484 19 1PZ 0.00000 0.00000 0.00000 1.02890 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.84043 21 9 Cl 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 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 26 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 27 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 28 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 29 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 30 10 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 38 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 Cl 1S 1.98906 22 1PX 0.00000 1.51919 23 1PY 0.00000 0.00000 1.64270 24 1PZ 0.00000 0.00000 0.00000 1.93290 25 1D 0 0.00000 0.00000 0.00000 0.00000 0.00085 26 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 27 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 28 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 29 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 30 10 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 38 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1D+1 0.00110 27 1D-1 0.00000 0.00089 28 1D+2 0.00000 0.00000 0.00096 29 1D-2 0.00000 0.00000 0.00000 0.00275 30 10 Cl 1S 0.00000 0.00000 0.00000 0.00000 1.98915 31 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 38 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PX 1.96591 32 1PY 0.00000 1.30740 33 1PZ 0.00000 0.00000 1.81176 34 1D 0 0.00000 0.00000 0.00000 0.00088 35 1D+1 0.00000 0.00000 0.00000 0.00000 0.00034 36 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 38 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 36 1D-1 0.00241 37 1D+2 0.00000 0.00229 38 1D-2 0.00000 0.00000 0.00134 Gross orbital populations: 1 1 1 C 1S 1.11045 2 1PX 1.00879 3 1PY 1.03501 4 1PZ 1.03034 5 2 C 1S 1.11478 6 1PX 0.98906 7 1PY 0.98981 8 1PZ 1.04696 9 3 H 1S 0.82973 10 4 H 1S 0.82597 11 5 C 1S 1.16552 12 1PX 0.89666 13 1PY 0.95822 14 1PZ 1.05705 15 6 H 1S 0.82264 16 7 C 1S 1.14330 17 1PX 1.02966 18 1PY 0.90484 19 1PZ 1.02890 20 8 H 1S 0.84043 21 9 Cl 1S 1.98906 22 1PX 1.51919 23 1PY 1.64270 24 1PZ 1.93290 25 1D 0 0.00085 26 1D+1 0.00110 27 1D-1 0.00089 28 1D+2 0.00096 29 1D-2 0.00275 30 10 Cl 1S 1.98915 31 1PX 1.96591 32 1PY 1.30740 33 1PZ 1.81176 34 1D 0 0.00088 35 1D+1 0.00034 36 1D-1 0.00241 37 1D+2 0.00229 38 1D-2 0.00134 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.184589 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.140615 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.829734 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.825972 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.077436 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.822643 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 Cl 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 Cl 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 4.106701 0.000000 0.000000 0.000000 8 H 0.000000 0.840426 0.000000 0.000000 9 Cl 0.000000 0.000000 7.090400 0.000000 10 Cl 0.000000 0.000000 0.000000 7.081484 Mulliken charges: 1 1 C -0.184589 2 C -0.140615 3 H 0.170266 4 H 0.174028 5 C -0.077436 6 H 0.177357 7 C -0.106701 8 H 0.159574 9 Cl -0.090400 10 Cl -0.081484 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014323 2 C 0.033413 5 C 0.099920 7 C 0.052873 9 Cl -0.090400 10 Cl -0.081484 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7473 Y= 2.2330 Z= 1.0688 Tot= 2.5859 N-N= 1.382396959424D+02 E-N=-2.379290164225D+02 KE=-1.693348680692D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.116428 -1.041355 2 O -0.990525 -0.648768 3 O -0.966495 -0.601162 4 O -0.871989 -0.744768 5 O -0.815155 -0.736351 6 O -0.706353 -0.660851 7 O -0.633892 -0.572450 8 O -0.592276 -0.490754 9 O -0.572692 -0.453460 10 O -0.522934 -0.447998 11 O -0.510479 -0.403990 12 O -0.466442 -0.338564 13 O -0.425666 -0.265634 14 O -0.405751 -0.234458 15 O -0.400926 -0.235803 16 O -0.379707 -0.320194 17 O -0.337258 -0.270185 18 V -0.023863 -0.253696 19 V -0.003652 -0.225095 20 V 0.035273 -0.141849 21 V 0.048761 -0.164720 22 V 0.139627 -0.160615 23 V 0.141293 -0.159779 24 V 0.175489 -0.235157 25 V 0.180930 -0.214926 26 V 0.190378 -0.202215 27 V 0.204934 -0.204249 28 V 0.209067 -0.216653 29 V 3.220616 3.193178 30 V 3.223044 3.196879 31 V 3.229200 3.198719 32 V 3.238985 3.205163 33 V 3.242187 3.208761 34 V 3.243820 3.213161 35 V 3.244507 3.218811 36 V 3.257049 3.229024 37 V 3.273366 3.231007 38 V 3.274054 3.232682 Total kinetic energy from orbitals=-1.693348680692D+01 1|1| IMPERIAL COLLEGE-CHWS-278|FTS|RPM6|ZDO|C4H4Cl2|AS6115|23-Feb-2018 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine pop=full gfprint||Correct-ts-opt||0,1|C,1.1863070268,1.5651 572107,-0.1327983715|C,-0.1576905811,1.5302098372,-0.4903270626|H,1.89 46139847,2.3682181062,-0.2313499366|H,-0.6555313289,1.9488569326,-1.34 70670682|C,-0.7169022227,0.6670778422,0.4784759864|H,-0.6864556135,0.8 288926148,1.5538387622|C,1.3765166958,0.3636587951,0.5948043692|H,1.95 63834983,0.3226933203,1.5147813808|Cl,-1.9858337914,-0.4024949616,0.00 38082691|Cl,1.3337511319,-1.1714077974,-0.2011503288||Version=EM64W-G0 9RevD.01|State=1-A|HF=0.0934752|RMSD=4.211e-009|RMSF=2.013e-008|Dipole =0.2934302,0.8787146,0.4205049|PG=C01 [X(C4H4Cl2)]||@ IMAGINATION WILL OFTEN CARRY US TO WORLDS THAT NEVER WERE. BUT WITHOUT IT, WE GO NOWHERE. -- CARL SAGAN (COSMOS) Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 23 13:15:26 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\Extensionz\uno\Correct-ts-opt.chk" -------------- Correct-ts-opt -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.1863070268,1.5651572107,-0.1327983715 C,0,-0.1576905811,1.5302098372,-0.4903270626 H,0,1.8946139847,2.3682181062,-0.2313499366 H,0,-0.6555313289,1.9488569326,-1.3470670682 C,0,-0.7169022227,0.6670778422,0.4784759864 H,0,-0.6864556135,0.8288926148,1.5538387622 C,0,1.3765166958,0.3636587951,0.5948043692 H,0,1.9563834983,0.3226933203,1.5147813808 Cl,0,-1.9858337914,-0.4024949616,0.0038082691 Cl,0,1.3337511319,-1.1714077974,-0.2011503288 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3912 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0753 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.4175 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0757 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.4129 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0879 calculate D2E/DX2 analytically ! ! R7 R(5,9) 1.7261 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0882 calculate D2E/DX2 analytically ! ! R9 R(7,10) 1.7297 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 129.1654 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 103.9023 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 126.2765 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 129.9429 calculate D2E/DX2 analytically ! ! A5 A(1,2,5) 102.7968 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 126.9195 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 125.1586 calculate D2E/DX2 analytically ! ! A8 A(2,5,9) 118.7466 calculate D2E/DX2 analytically ! ! A9 A(6,5,9) 112.6167 calculate D2E/DX2 analytically ! ! A10 A(1,7,8) 122.5038 calculate D2E/DX2 analytically ! ! A11 A(1,7,10) 120.8464 calculate D2E/DX2 analytically ! ! A12 A(8,7,10) 111.6408 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 38.6447 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,5) -147.814 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,4) -150.3179 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,5) 23.2234 calculate D2E/DX2 analytically ! ! D5 D(2,1,7,8) -137.335 calculate D2E/DX2 analytically ! ! D6 D(2,1,7,10) 69.8097 calculate D2E/DX2 analytically ! ! D7 D(3,1,7,8) 34.048 calculate D2E/DX2 analytically ! ! D8 D(3,1,7,10) -118.8073 calculate D2E/DX2 analytically ! ! D9 D(1,2,5,6) 58.854 calculate D2E/DX2 analytically ! ! D10 D(1,2,5,9) -143.7982 calculate D2E/DX2 analytically ! ! D11 D(4,2,5,6) -127.3387 calculate D2E/DX2 analytically ! ! D12 D(4,2,5,9) 30.0091 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.186307 1.565157 -0.132798 2 6 0 -0.157691 1.530210 -0.490327 3 1 0 1.894614 2.368218 -0.231350 4 1 0 -0.655531 1.948857 -1.347067 5 6 0 -0.716902 0.667078 0.478476 6 1 0 -0.686456 0.828893 1.553839 7 6 0 1.376517 0.363659 0.594804 8 1 0 1.956383 0.322693 1.514781 9 17 0 -1.985834 -0.402495 0.003808 10 17 0 1.333751 -1.171408 -0.201150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391179 0.000000 3 H 1.075322 2.231878 0.000000 4 H 2.239206 1.075692 2.814948 0.000000 5 C 2.191440 1.412903 3.196521 2.231442 0.000000 6 H 2.625656 2.224871 3.495474 3.109748 1.087895 7 C 1.417457 2.211819 2.229173 3.226908 2.118490 8 H 2.202556 3.154024 2.690160 4.201986 2.887730 9 Cl 3.735344 2.705850 4.773890 3.020501 1.726118 10 Cl 2.741386 3.099477 3.583913 3.873812 2.836741 6 7 8 9 10 6 H 0.000000 7 C 2.322078 0.000000 8 H 2.691164 1.088247 0.000000 9 Cl 2.367972 3.498810 4.283692 0.000000 10 Cl 3.341021 1.729683 2.358905 3.413631 0.000000 Stoichiometry C4H4Cl2 Framework group C1[X(C4H4Cl2)] Deg. of freedom 24 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 1.162241 1.508450 -0.146287 2 6 0 -0.181779 1.474378 -0.503816 3 1 0 1.871071 2.311050 -0.244839 4 1 0 -0.679347 1.893349 -1.360556 5 6 0 -0.741552 0.611610 0.464987 6 1 0 -0.711000 0.773405 1.540350 7 6 0 1.351669 0.306828 0.581315 8 1 0 1.931509 0.265485 1.501292 9 17 0 -2.011180 -0.457136 -0.009681 10 17 0 1.307903 -1.228210 -0.214639 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4533772 1.8525584 1.3195889 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.196317827663 2.850557564451 -0.276443058257 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 -0.343512041901 2.786170524290 -0.952074369011 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 H3 Shell 3 S 6 bf 9 - 9 3.535811951523 4.367250767336 -0.462678526303 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 H4 Shell 4 S 6 bf 10 - 10 -1.283779330378 3.577911351138 -2.571078346646 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 C5 Shell 5 SP 6 bf 11 - 14 -1.401330832769 1.155775943486 0.878698070219 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 H6 Shell 6 S 6 bf 15 - 15 -1.343595964187 1.461524015846 2.910839209969 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 16 - 19 2.554283381104 0.579821021002 1.098526855328 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 20 - 20 3.650022187438 0.501693930715 2.837031455793 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 Cl9 Shell 9 SPD 6 bf 21 - 29 -3.800579676812 -0.863861771217 -0.018293919545 0.1898803636D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.5467587742D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.2150539150D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.9828694837D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.4891407334D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.2512041226D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom Cl10 Shell 10 SPD 6 bf 30 - 38 2.471579156283 -2.320981192571 -0.405609538248 0.1898803636D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.5467587742D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.2150539150D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.9828694837D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.4891407334D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.2512041226D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 38 symmetry adapted basis functions of A symmetry. 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.2396959424 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= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\Extensionz\uno\Correct-ts-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. 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) = 0.934752124870E-01 A.U. after 2 cycles NFock= 1 Conv=0.90D-09 -V/T= 1.0055 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 33 RMS=3.19D-01 Max=4.14D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=5.41D-02 Max=3.52D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=1.32D-02 Max=1.27D-01 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=3.18D-03 Max=2.36D-02 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=6.54D-04 Max=4.92D-03 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=8.58D-05 Max=4.30D-04 NDo= 33 LinEq1: Iter= 6 NonCon= 33 RMS=1.61D-05 Max=9.27D-05 NDo= 33 LinEq1: Iter= 7 NonCon= 33 RMS=3.28D-06 Max=2.01D-05 NDo= 33 LinEq1: Iter= 8 NonCon= 22 RMS=6.95D-07 Max=4.29D-06 NDo= 33 LinEq1: Iter= 9 NonCon= 3 RMS=1.37D-07 Max=1.11D-06 NDo= 33 LinEq1: Iter= 10 NonCon= 3 RMS=2.88D-08 Max=2.45D-07 NDo= 33 LinEq1: Iter= 11 NonCon= 0 RMS=5.10D-09 Max=3.48D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 58.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.11643 -0.99053 -0.96650 -0.87199 -0.81515 Alpha occ. eigenvalues -- -0.70635 -0.63389 -0.59228 -0.57269 -0.52293 Alpha occ. eigenvalues -- -0.51048 -0.46644 -0.42567 -0.40575 -0.40093 Alpha occ. eigenvalues -- -0.37971 -0.33726 Alpha virt. eigenvalues -- -0.02386 -0.00365 0.03527 0.04876 0.13963 Alpha virt. eigenvalues -- 0.14129 0.17549 0.18093 0.19038 0.20493 Alpha virt. eigenvalues -- 0.20907 3.22062 3.22304 3.22920 3.23899 Alpha virt. eigenvalues -- 3.24219 3.24382 3.24451 3.25705 3.27337 Alpha virt. eigenvalues -- 3.27405 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.11643 -0.99053 -0.96650 -0.87199 -0.81515 1 1 C 1S 0.45832 -0.14760 -0.20084 0.30668 -0.28448 2 1PX -0.14198 -0.05286 0.08545 0.20223 0.08925 3 1PY -0.11557 0.05873 -0.04053 -0.08601 -0.18442 4 1PZ 0.04273 -0.03311 0.02253 0.10983 0.17734 5 2 C 1S 0.46759 0.08807 -0.22449 -0.31433 -0.27354 6 1PX 0.09577 -0.11078 -0.07295 0.19576 -0.17265 7 1PY -0.09475 -0.04122 -0.02231 0.04960 -0.16594 8 1PZ 0.13163 0.02598 -0.02074 -0.02687 0.16902 9 3 H 1S 0.12874 -0.06151 -0.08002 0.17317 -0.18485 10 4 H 1S 0.13107 0.04698 -0.08238 -0.16989 -0.19192 11 5 C 1S 0.39781 0.29572 0.02366 -0.32287 0.39108 12 1PX 0.11625 -0.12400 -0.09636 -0.00071 -0.00315 13 1PY 0.07816 -0.04085 -0.11431 -0.12316 -0.04669 14 1PZ -0.07866 -0.03954 0.03247 0.07842 0.16997 15 6 H 1S 0.15506 0.10350 0.01359 -0.11937 0.28366 16 7 C 1S 0.37851 -0.26593 0.12314 0.39194 0.31028 17 1PX -0.08717 -0.03930 0.03469 0.10860 -0.00117 18 1PY 0.10459 0.02502 -0.17630 0.14723 -0.06756 19 1PZ -0.08761 0.04434 -0.00214 0.00373 0.13633 20 8 H 1S 0.11549 -0.10933 0.06138 0.21445 0.21429 21 9 Cl 1S 0.13495 0.69967 0.48907 0.36482 -0.26563 22 1PX 0.08185 0.12509 0.05390 -0.08295 0.12896 23 1PY 0.06742 0.12109 0.04080 -0.08808 0.09913 24 1PZ 0.01618 0.05022 0.03215 -0.00894 0.08584 25 1D 0 -0.01260 -0.00527 0.00049 0.00873 -0.00414 26 1D+1 0.00436 0.00492 0.00322 -0.00194 0.01401 27 1D-1 0.00299 0.00466 0.00255 -0.00217 0.01165 28 1D+2 0.00553 -0.00160 0.00253 0.00223 0.00473 29 1D-2 0.02289 0.01386 -0.00194 -0.01729 0.01321 30 10 Cl 1S 0.16508 -0.44701 0.73772 -0.33577 -0.23293 31 1PX -0.01846 -0.01874 0.00864 0.02766 -0.00459 32 1PY 0.12321 -0.11209 0.10280 0.09726 0.11980 33 1PZ 0.04101 -0.05679 0.07238 0.04250 0.10058 34 1D 0 -0.01317 0.00067 0.00198 -0.00300 0.00122 35 1D+1 -0.00164 -0.00259 0.00016 0.00311 -0.00219 36 1D-1 0.01269 -0.00881 0.00735 0.01312 0.01912 37 1D+2 -0.02072 0.01330 0.00054 -0.01627 -0.00477 38 1D-2 -0.01086 -0.00659 0.00260 0.01021 -0.00203 6 7 8 9 10 O O O O O Eigenvalues -- -0.70635 -0.63389 -0.59228 -0.57269 -0.52293 1 1 C 1S 0.29446 0.07302 -0.08075 0.03058 0.03423 2 1PX 0.14351 0.28872 -0.29014 -0.14973 -0.03328 3 1PY 0.17406 0.34465 0.16882 0.05808 0.40835 4 1PZ 0.02687 -0.04416 0.03562 -0.29835 -0.14130 5 2 C 1S -0.28821 0.08378 0.08828 0.00512 -0.03068 6 1PX 0.19655 -0.22388 0.15247 0.27948 0.11033 7 1PY -0.00347 0.22944 0.22539 0.15027 -0.18014 8 1PZ 0.20051 -0.23755 0.12826 -0.25466 0.36484 9 3 H 1S 0.27485 0.33017 -0.09200 0.00060 0.24008 10 4 H 1S -0.28981 0.29056 -0.00966 0.09363 -0.32173 11 5 C 1S 0.20695 0.08194 -0.05310 -0.00498 0.06442 12 1PX -0.06613 -0.27052 0.20153 -0.06288 0.09902 13 1PY -0.07021 -0.03143 0.24814 -0.26165 0.06121 14 1PZ 0.29771 0.07668 0.40039 0.30175 -0.30712 15 6 H 1S 0.26536 0.09900 0.26709 0.17495 -0.18166 16 7 C 1S -0.27324 0.04149 -0.00414 0.00575 -0.08065 17 1PX -0.10011 0.27761 -0.01323 -0.11229 0.02069 18 1PY 0.22392 -0.04903 -0.06240 -0.39573 -0.38515 19 1PZ -0.10962 0.28556 0.35476 -0.21507 0.16742 20 8 H 1S -0.23259 0.27870 0.19763 -0.14025 0.08470 21 9 Cl 1S -0.08039 -0.09607 0.14152 -0.03732 -0.00228 22 1PX 0.07879 0.11498 -0.36052 0.11078 0.07550 23 1PY 0.04919 0.18379 -0.27393 -0.01493 0.01457 24 1PZ 0.13033 0.09391 0.02296 0.19324 -0.16716 25 1D 0 0.00259 -0.00045 0.00850 0.00373 -0.00533 26 1D+1 0.01212 0.00414 0.00448 0.00817 -0.00277 27 1D-1 0.01268 0.00319 0.00405 0.00517 -0.00266 28 1D+2 0.00199 -0.00697 -0.00360 0.00634 0.00302 29 1D-2 0.00221 0.00744 -0.00899 -0.00118 0.00166 30 10 Cl 1S 0.16897 0.02353 0.03723 -0.13631 -0.05581 31 1PX -0.03377 0.11061 0.02973 -0.05488 -0.00228 32 1PY -0.20471 -0.10334 -0.17349 0.40966 0.12617 33 1PZ -0.15436 0.07152 0.09326 0.19946 0.28750 34 1D 0 -0.00270 0.00670 0.01095 -0.00232 0.00459 35 1D+1 -0.00587 0.00429 -0.00021 -0.00369 0.00172 36 1D-1 -0.01337 0.00600 0.00689 0.00423 0.00563 37 1D+2 0.00793 0.00367 0.00354 -0.00519 0.00371 38 1D-2 -0.00328 0.00894 0.00205 -0.00332 -0.00097 11 12 13 14 15 O O O O O Eigenvalues -- -0.51048 -0.46644 -0.42567 -0.40575 -0.40093 1 1 C 1S 0.01563 0.03365 -0.02912 0.00618 0.05719 2 1PX -0.34545 -0.21726 0.05566 0.05955 0.06419 3 1PY -0.04174 -0.11250 -0.02937 -0.01169 -0.16756 4 1PZ -0.03577 -0.11425 -0.17642 0.08599 -0.00350 5 2 C 1S 0.01257 0.02430 0.03253 0.05683 -0.02886 6 1PX 0.35123 0.20770 0.02919 -0.12339 0.00256 7 1PY -0.00238 0.04799 -0.15531 -0.06014 -0.04626 8 1PZ -0.08018 0.16631 -0.04529 0.10006 -0.11108 9 3 H 1S -0.18273 -0.15840 0.00898 0.02487 -0.03626 10 4 H 1S -0.06782 -0.15710 -0.01520 -0.01222 0.04565 11 5 C 1S -0.05449 -0.03477 0.08496 -0.02137 0.01796 12 1PX -0.08076 -0.31154 0.17266 0.00694 0.02546 13 1PY -0.39524 0.15410 -0.06115 0.02832 -0.03228 14 1PZ -0.10488 -0.01594 0.01648 -0.15838 0.06937 15 6 H 1S -0.14159 -0.03862 0.06317 -0.16170 0.06930 16 7 C 1S 0.02240 -0.02907 -0.05906 -0.00896 -0.02379 17 1PX -0.03665 0.29685 0.23193 -0.01630 -0.04237 18 1PY 0.12878 -0.01447 -0.01123 0.01038 0.06258 19 1PZ 0.34444 -0.09283 -0.01101 -0.05496 -0.13902 20 8 H 1S 0.21148 0.04781 0.06635 -0.06192 -0.15223 21 9 Cl 1S -0.07506 -0.02915 0.01437 -0.00348 0.00348 22 1PX 0.41008 -0.21564 0.33857 -0.07286 0.04915 23 1PY 0.07157 0.46738 -0.55337 -0.25742 0.01994 24 1PZ 0.11174 0.15858 -0.03734 0.85427 -0.28941 25 1D 0 -0.00154 0.00224 0.00217 -0.00216 0.00197 26 1D+1 0.00203 -0.00031 0.00093 -0.00388 0.00393 27 1D-1 -0.00027 0.00391 -0.00072 -0.00362 0.00009 28 1D+2 0.00795 -0.01029 0.00075 -0.00090 -0.00161 29 1D-2 -0.00068 0.00243 0.00468 0.00115 0.00081 30 10 Cl 1S 0.06180 -0.00285 0.00599 -0.00388 -0.00272 31 1PX -0.12733 0.52531 0.57260 0.04890 0.33410 32 1PY -0.34541 0.05648 0.05002 -0.10931 -0.38577 33 1PZ -0.00007 -0.09121 -0.27528 0.28359 0.73369 34 1D 0 0.00346 0.00068 -0.00341 -0.00111 -0.00428 35 1D+1 -0.00006 0.00476 0.00192 -0.00192 -0.00045 36 1D-1 0.00162 -0.00248 -0.00180 -0.00131 -0.00490 37 1D+2 0.00732 -0.00416 0.00557 -0.00075 -0.00161 38 1D-2 -0.00485 0.00805 0.00174 0.00038 -0.00266 16 17 18 19 20 O O V V V Eigenvalues -- -0.37971 -0.33726 -0.02386 -0.00365 0.03527 1 1 C 1S 0.00181 0.04316 -0.04483 -0.04221 -0.04858 2 1PX -0.18963 0.01876 -0.08010 0.17828 0.08674 3 1PY 0.16169 -0.20082 0.14260 -0.15949 -0.02250 4 1PZ 0.49791 -0.23349 0.30568 -0.38630 0.01102 5 2 C 1S 0.00165 0.04746 0.05776 0.00516 0.02513 6 1PX -0.11943 0.02232 0.02891 -0.14167 0.04002 7 1PY 0.50319 0.09929 0.07391 0.49384 -0.10206 8 1PZ 0.27795 0.17020 0.06730 0.32954 -0.04552 9 3 H 1S -0.05498 -0.09886 -0.06322 0.00481 -0.00257 10 4 H 1S 0.03383 -0.08624 0.04919 0.00114 0.02450 11 5 C 1S -0.09931 -0.02711 0.11248 0.01029 -0.30413 12 1PX -0.19434 -0.32612 0.38088 0.35775 0.48153 13 1PY 0.04521 0.33708 -0.43326 -0.13563 0.37387 14 1PZ 0.00339 0.05524 -0.01095 0.00115 0.17876 15 6 H 1S -0.07937 0.06108 0.01844 -0.09070 0.04779 16 7 C 1S 0.04359 -0.04790 -0.15442 0.18500 -0.14283 17 1PX -0.14313 0.47601 0.61006 -0.08048 0.06149 18 1PY 0.03222 0.01292 0.07506 -0.20784 0.15856 19 1PZ -0.09154 -0.18546 -0.23391 -0.13885 0.10585 20 8 H 1S -0.13369 0.07265 0.01031 0.00930 -0.00179 21 9 Cl 1S -0.01020 0.00029 -0.00758 0.01528 0.06908 22 1PX 0.38242 0.24535 -0.14945 0.06592 0.44202 23 1PY -0.11046 -0.25015 0.07183 0.15761 0.37629 24 1PZ -0.08556 -0.06064 -0.01843 0.04155 0.16280 25 1D 0 0.00145 -0.00029 -0.00192 0.00034 0.01079 26 1D+1 0.00130 -0.00093 0.00345 0.00089 -0.00897 27 1D-1 0.00129 0.00403 -0.00174 -0.00229 -0.00766 28 1D+2 -0.00635 -0.00919 0.01302 0.00562 -0.00346 29 1D-2 -0.00141 -0.00143 0.00059 -0.00583 -0.02006 30 10 Cl 1S -0.01442 -0.00144 0.00855 -0.03325 0.02414 31 1PX 0.17926 -0.44492 -0.12263 0.01984 -0.00726 32 1PY 0.18641 -0.06814 0.05950 -0.32268 0.19090 33 1PZ 0.04888 0.13611 0.08925 -0.15532 0.09568 34 1D 0 -0.00080 -0.00300 -0.00380 -0.00376 0.00271 35 1D+1 -0.00221 0.00644 0.00429 -0.00257 0.00079 36 1D-1 0.00220 -0.00467 -0.00518 0.00977 -0.00708 37 1D+2 0.00351 -0.00126 0.00493 -0.01019 0.00619 38 1D-2 -0.00008 0.01365 0.00789 -0.00117 0.00133 21 22 23 24 25 V V V V V Eigenvalues -- 0.04876 0.13963 0.14129 0.17549 0.18093 1 1 C 1S 0.02893 -0.10297 -0.20475 -0.31356 0.26207 2 1PX 0.12021 0.32870 -0.27687 0.23317 -0.09369 3 1PY -0.15967 -0.05135 0.47029 0.07943 -0.07124 4 1PZ -0.32586 0.17979 -0.29295 -0.01158 0.03829 5 2 C 1S -0.00698 -0.11367 -0.21092 0.41313 -0.17832 6 1PX -0.07272 0.55351 -0.07633 0.14548 -0.16029 7 1PY 0.25840 0.31803 0.08152 0.02070 0.15062 8 1PZ 0.15394 -0.25525 -0.23042 0.05249 -0.15348 9 3 H 1S -0.07710 -0.10964 -0.03415 0.06011 -0.10894 10 4 H 1S -0.02315 0.03734 -0.10622 -0.27234 -0.11038 11 5 C 1S 0.12692 0.37001 0.13526 -0.29678 -0.17102 12 1PX -0.00882 0.10212 0.08548 -0.09707 0.08222 13 1PY -0.18501 0.28739 0.17055 -0.15510 0.01614 14 1PZ -0.07846 -0.29391 -0.13010 -0.20693 -0.48238 15 6 H 1S -0.05795 -0.07790 -0.01259 0.44758 0.55953 16 7 C 1S -0.25418 -0.01365 0.32296 0.25989 -0.24546 17 1PX -0.08126 0.02605 -0.01669 0.05104 -0.10341 18 1PY 0.48726 -0.08226 0.42190 0.12583 -0.12257 19 1PZ 0.31589 0.07958 -0.30512 0.10490 -0.11927 20 8 H 1S 0.04957 -0.09066 0.02798 -0.32585 0.32241 21 9 Cl 1S -0.01847 -0.00628 0.00235 -0.00110 0.00231 22 1PX -0.13168 -0.02201 0.01540 -0.01057 -0.00225 23 1PY -0.07305 -0.03901 -0.00294 0.00007 0.00331 24 1PZ -0.03932 0.02249 0.02486 0.00042 0.04261 25 1D 0 -0.00336 -0.00553 -0.00185 0.00215 0.00050 26 1D+1 0.00386 -0.00029 -0.00133 -0.00152 -0.00408 27 1D-1 0.00142 0.00165 -0.00029 -0.00067 -0.00306 28 1D+2 0.00332 -0.00013 -0.00098 0.00089 0.00025 29 1D-2 0.00583 0.00612 0.00141 -0.00162 -0.00133 30 10 Cl 1S 0.06026 -0.00128 -0.00093 -0.00148 -0.00056 31 1PX 0.02933 -0.00569 -0.00163 0.00048 0.01191 32 1PY 0.44841 -0.00344 -0.02581 -0.00631 -0.00434 33 1PZ 0.22197 -0.01256 0.04555 -0.00160 -0.00224 34 1D 0 0.00445 0.00041 -0.00563 -0.00123 0.00147 35 1D+1 -0.00207 -0.00022 -0.00001 -0.00077 0.00047 36 1D-1 -0.01501 0.00116 0.00075 0.00250 -0.00235 37 1D+2 0.01495 0.00087 -0.00503 -0.00216 0.00204 38 1D-2 -0.00278 -0.00026 0.00040 0.00044 -0.00107 26 27 28 29 30 V V V V V Eigenvalues -- 0.19038 0.20493 0.20907 3.22062 3.22304 1 1 C 1S -0.33906 -0.22825 -0.22585 0.00019 -0.00605 2 1PX 0.19681 -0.36187 -0.13370 0.00328 0.00113 3 1PY 0.01325 -0.40982 -0.08557 0.00043 0.00314 4 1PZ 0.08313 0.07268 -0.06240 -0.00003 -0.00156 5 2 C 1S 0.26490 0.00368 -0.32897 -0.00439 -0.00589 6 1PX 0.22305 -0.09541 0.24433 -0.00162 0.00095 7 1PY -0.01991 0.17762 -0.12501 0.00470 0.00099 8 1PZ 0.07532 -0.23315 0.36469 -0.00130 -0.00363 9 3 H 1S 0.14760 0.66299 0.29179 0.00070 -0.00092 10 4 H 1S -0.05309 -0.27249 0.63820 0.00053 -0.00062 11 5 C 1S -0.03517 0.09769 -0.10117 -0.02043 -0.02877 12 1PX -0.08470 0.05945 -0.03899 -0.01075 0.01054 13 1PY -0.04476 0.04691 -0.00176 0.02004 0.00287 14 1PZ 0.11262 -0.02930 -0.20088 0.00440 -0.00394 15 6 H 1S -0.06896 -0.04881 0.21793 -0.00307 -0.01026 16 7 C 1S -0.21391 -0.05187 0.04831 0.00526 -0.02601 17 1PX -0.27247 0.08205 0.01782 0.01708 0.00829 18 1PY 0.11455 -0.01341 0.08285 -0.00215 0.00943 19 1PZ -0.41372 0.06395 -0.01255 -0.00150 0.00167 20 8 H 1S 0.59543 -0.04686 -0.03276 0.00501 -0.00460 21 9 Cl 1S -0.00157 -0.00019 -0.00198 -0.00006 0.00191 22 1PX -0.00357 -0.00277 -0.00892 -0.00400 0.00252 23 1PY -0.00245 0.00033 -0.01248 0.00067 -0.00203 24 1PZ -0.01765 0.00401 0.01245 -0.00024 -0.00105 25 1D 0 0.00049 -0.00133 0.00105 -0.17380 0.06465 26 1D+1 0.00106 0.00019 -0.00147 0.20589 0.38436 27 1D-1 0.00121 0.00051 -0.00146 -0.14452 0.20398 28 1D+2 0.00028 0.00059 -0.00096 0.64958 -0.18074 29 1D-2 -0.00005 0.00116 -0.00143 0.10091 0.55026 30 10 Cl 1S 0.00172 0.00375 0.00154 -0.00121 0.00202 31 1PX 0.01974 -0.00711 0.00241 0.00400 -0.00361 32 1PY -0.00759 0.01775 0.00224 -0.00168 -0.00037 33 1PZ 0.03375 0.00823 0.01217 -0.00091 -0.00065 34 1D 0 -0.00100 0.00050 -0.00034 -0.10249 0.17992 35 1D+1 0.00034 0.00036 0.00010 -0.34243 -0.19050 36 1D-1 -0.00487 -0.00139 -0.00071 -0.02903 0.32617 37 1D+2 0.00155 0.00187 0.00027 0.21594 -0.51260 38 1D-2 -0.00251 0.00044 0.00037 -0.54565 -0.17651 31 32 33 34 35 V V V V V Eigenvalues -- 3.22920 3.23899 3.24219 3.24382 3.24451 1 1 C 1S 0.00672 0.00615 -0.00236 0.00022 -0.00716 2 1PX -0.00217 0.00161 -0.00034 -0.00007 -0.00147 3 1PY -0.00401 -0.00384 0.00147 -0.00071 0.00483 4 1PZ -0.00197 -0.00220 -0.00119 -0.00352 -0.00050 5 2 C 1S 0.01403 0.00213 0.00135 -0.00181 0.00235 6 1PX -0.00270 0.00023 -0.00286 0.00353 -0.00444 7 1PY -0.00791 0.00038 -0.00036 -0.00040 0.00035 8 1PZ -0.00136 0.00087 -0.00335 -0.00141 0.00156 9 3 H 1S 0.00105 0.00171 -0.00059 0.00004 -0.00153 10 4 H 1S 0.00518 0.00083 0.00406 -0.00134 0.00046 11 5 C 1S 0.01333 0.00339 -0.01742 -0.00185 0.02005 12 1PX -0.00160 -0.00251 0.00527 -0.00266 -0.01457 13 1PY 0.00332 0.00144 0.00731 -0.00166 0.00102 14 1PZ -0.01884 -0.00029 -0.00557 0.00845 -0.00372 15 6 H 1S -0.00456 -0.00053 -0.00629 0.00434 0.00264 16 7 C 1S 0.00362 0.00017 -0.00961 -0.02205 -0.02826 17 1PX -0.00241 0.00103 -0.00406 -0.00065 -0.00056 18 1PY 0.00367 0.00753 0.00134 0.01217 0.00777 19 1PZ -0.00995 -0.01460 0.00557 -0.00396 0.01116 20 8 H 1S -0.00242 -0.00725 -0.00167 -0.00743 -0.00355 21 9 Cl 1S -0.00063 -0.00010 0.00032 -0.00003 -0.00077 22 1PX -0.00007 0.00031 -0.00196 -0.00036 0.00148 23 1PY 0.00087 -0.00028 0.00053 0.00037 -0.00047 24 1PZ -0.00111 0.00047 0.00068 -0.00018 -0.00018 25 1D 0 0.30083 0.26551 -0.17583 -0.55925 0.51886 26 1D+1 0.54564 -0.29654 0.11051 -0.10696 -0.09265 27 1D-1 0.13847 0.15764 0.74329 -0.31373 -0.27677 28 1D+2 0.03058 0.22856 0.21188 -0.11258 0.29560 29 1D-2 -0.46506 0.08493 -0.01556 -0.09289 -0.25728 30 10 Cl 1S -0.00024 -0.00019 -0.00004 0.00057 0.00128 31 1PX 0.00052 0.00018 0.00189 0.00215 0.00084 32 1PY 0.00079 -0.00078 -0.00062 -0.00062 -0.00004 33 1PZ -0.00134 0.00070 0.00026 0.00010 0.00033 34 1D 0 0.27802 0.55422 -0.48266 -0.05177 -0.40156 35 1D+1 -0.33246 0.42760 0.25710 -0.08666 0.09985 36 1D-1 0.21733 0.38150 0.19945 0.72044 0.32515 37 1D+2 0.25767 0.24714 0.09229 0.09272 -0.46176 38 1D-2 0.26992 -0.24540 0.10601 0.13192 -0.01075 36 37 38 V V V Eigenvalues -- 3.25705 3.27337 3.27405 1 1 C 1S -0.00007 -0.00039 0.00392 2 1PX -0.00164 0.00113 0.00083 3 1PY -0.00041 0.00045 -0.00283 4 1PZ -0.00009 0.00035 -0.00108 5 2 C 1S -0.00111 -0.00019 -0.00264 6 1PX 0.00116 -0.00083 0.00392 7 1PY 0.00035 -0.00003 0.00084 8 1PZ 0.00015 -0.00014 0.00002 9 3 H 1S -0.00054 0.00028 0.00080 10 4 H 1S -0.00018 -0.00038 -0.00246 11 5 C 1S -0.01053 -0.00013 -0.00898 12 1PX 0.00163 0.00013 0.00622 13 1PY 0.00922 0.00041 -0.00049 14 1PZ 0.00377 -0.00281 0.00065 15 6 H 1S 0.00024 -0.00012 -0.00364 16 7 C 1S -0.00012 0.00108 0.01087 17 1PX -0.01425 0.00056 -0.00113 18 1PY 0.00010 -0.00051 -0.00407 19 1PZ -0.00010 0.00018 -0.00308 20 8 H 1S -0.00437 -0.00131 0.00244 21 9 Cl 1S 0.00136 -0.00012 -0.00096 22 1PX 0.00254 -0.00071 -0.00571 23 1PY 0.00143 -0.00101 0.00236 24 1PZ 0.00083 0.00236 0.00053 25 1D 0 -0.07736 -0.16380 0.39788 26 1D+1 0.25966 0.55784 0.11263 27 1D-1 -0.26988 -0.22655 -0.20318 28 1D+2 0.46653 -0.19474 -0.30161 29 1D-2 0.38422 -0.23972 0.42602 30 10 Cl 1S -0.00051 0.00002 0.00066 31 1PX 0.00139 -0.00063 -0.00598 32 1PY -0.00203 0.00122 0.00022 33 1PZ -0.00113 -0.00202 0.00034 34 1D 0 0.11713 -0.01785 -0.40151 35 1D+1 0.28739 0.62152 0.02062 36 1D-1 -0.08619 -0.06170 0.15025 37 1D+2 -0.00800 -0.03668 0.57430 38 1D-2 0.61986 -0.35141 -0.02858 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11045 2 1PX 0.06686 1.00879 3 1PY 0.05903 0.04110 1.03501 4 1PZ -0.03416 -0.00150 0.03400 1.03034 5 2 C 1S 0.28372 -0.45288 0.01958 -0.18151 1.11478 6 1PX 0.47470 -0.52986 -0.03440 -0.39623 -0.04522 7 1PY 0.06759 -0.25114 0.31319 0.39122 0.06568 8 1PZ 0.09631 -0.24973 0.16268 0.35139 -0.05834 9 3 H 1S 0.59164 0.51161 0.58010 -0.06316 -0.01267 10 4 H 1S -0.01268 0.02612 -0.00137 0.00977 0.59195 11 5 C 1S -0.01607 0.03238 -0.00458 -0.04004 0.27968 12 1PX 0.01576 -0.04115 0.02592 0.03259 0.11574 13 1PY 0.01032 -0.00955 -0.02661 0.02348 0.32358 14 1PZ 0.00266 -0.00637 -0.01863 -0.02546 -0.32261 15 6 H 1S -0.00242 0.03141 -0.03896 -0.08630 -0.01745 16 7 C 1S 0.27587 0.07530 -0.39403 0.34265 -0.00431 17 1PX 0.00415 0.23695 -0.14988 -0.46390 0.00172 18 1PY 0.38449 0.11491 -0.36761 0.39007 -0.00224 19 1PZ -0.27742 -0.16900 0.45045 0.10126 -0.00159 20 8 H 1S -0.01432 -0.00289 0.01805 -0.04640 0.03833 21 9 Cl 1S 0.00414 -0.00788 0.00142 0.00636 -0.00214 22 1PX 0.03143 -0.06791 0.02235 0.06348 -0.00204 23 1PY 0.04240 -0.06993 0.02085 0.03282 -0.04578 24 1PZ 0.00817 -0.01662 0.00409 0.02128 0.04095 25 1D 0 -0.00238 0.00157 0.00129 -0.00016 -0.01603 26 1D+1 -0.00027 -0.00013 0.00116 0.00188 -0.00885 27 1D-1 0.00041 -0.00029 0.00017 0.00023 -0.00828 28 1D+2 0.00304 -0.00187 -0.00212 -0.00197 -0.00447 29 1D-2 0.00328 -0.00189 -0.00227 -0.00181 0.02699 30 10 Cl 1S -0.00084 -0.00209 0.01145 0.00712 -0.00059 31 1PX -0.00825 -0.03993 0.04696 0.10782 0.00773 32 1PY -0.03830 -0.00980 0.07134 -0.01240 -0.00955 33 1PZ 0.03972 0.02944 -0.03607 -0.00597 -0.00345 34 1D 0 -0.01822 -0.00341 0.01605 0.00006 -0.00783 35 1D+1 0.00012 0.00252 -0.00213 -0.00634 0.00186 36 1D-1 0.00001 -0.00074 -0.00219 0.01205 -0.00256 37 1D+2 -0.02650 -0.00352 0.02197 -0.00306 -0.00781 38 1D-2 -0.00169 0.01237 -0.00108 -0.00589 -0.01214 6 7 8 9 10 6 1PX 0.98906 7 1PY -0.01212 0.98981 8 1PZ 0.04213 -0.00331 1.04696 9 3 H 1S -0.02417 -0.00714 -0.00852 0.82973 10 4 H 1S -0.36163 0.30099 -0.61772 0.01693 0.82597 11 5 C 1S -0.23420 -0.40900 0.26542 0.06079 -0.01007 12 1PX 0.06211 -0.44062 -0.04451 0.07259 -0.01326 13 1PY -0.28210 0.14186 0.51528 -0.03122 -0.02715 14 1PZ 0.22842 0.40389 -0.17938 -0.04329 0.01645 15 6 H 1S 0.00936 0.06014 -0.01277 0.00258 0.05182 16 7 C 1S 0.00769 -0.01646 -0.02407 -0.02333 0.05437 17 1PX -0.02567 0.02329 0.03643 0.00281 -0.07405 18 1PY -0.01962 0.02010 0.00904 -0.00799 0.04420 19 1PZ 0.01124 0.01832 -0.01095 0.02380 -0.00019 20 8 H 1S 0.05366 -0.03513 -0.01083 0.00579 -0.01273 21 9 Cl 1S 0.00655 0.01213 0.00324 -0.00229 -0.00039 22 1PX 0.00731 0.12652 0.05948 -0.03060 -0.00505 23 1PY 0.05078 -0.03076 -0.06743 -0.00224 -0.01033 24 1PZ -0.01093 -0.01500 0.03344 0.00054 -0.01041 25 1D 0 0.00840 0.01271 -0.00720 -0.00158 -0.00324 26 1D+1 0.00388 0.00197 0.00222 0.00034 -0.00454 27 1D-1 0.00355 0.00369 0.00777 -0.00048 -0.00751 28 1D+2 0.00998 -0.01562 -0.00634 0.00181 -0.00442 29 1D-2 -0.01443 -0.01623 0.00835 0.00220 0.00974 30 10 Cl 1S -0.00237 0.00568 0.00368 0.00416 0.00008 31 1PX 0.01601 -0.01393 -0.01436 -0.00784 0.01179 32 1PY -0.03894 0.11908 0.07744 0.05544 0.00268 33 1PZ -0.02338 0.04779 0.03466 0.01958 -0.00104 34 1D 0 -0.00274 0.00756 -0.00062 -0.00276 -0.00179 35 1D+1 -0.00043 0.00093 -0.00069 -0.00032 0.00038 36 1D-1 -0.00082 0.00036 0.00338 -0.00016 -0.00108 37 1D+2 -0.00823 0.00447 0.00084 -0.00434 -0.00233 38 1D-2 -0.00248 0.01166 -0.00003 0.00191 -0.00406 11 12 13 14 15 11 5 C 1S 1.16552 12 1PX 0.04957 0.89666 13 1PY 0.01789 -0.06984 0.95822 14 1PZ 0.06950 -0.03761 0.00497 1.05705 15 6 H 1S 0.60742 0.02821 0.10353 0.75029 0.82264 16 7 C 1S 0.00601 0.13011 -0.09872 0.01862 0.01570 17 1PX -0.12820 -0.49760 0.40822 -0.01563 -0.01584 18 1PY -0.03289 -0.03573 0.02856 0.02394 0.00162 19 1PZ 0.04074 0.17849 -0.15092 -0.00559 0.00881 20 8 H 1S 0.00468 -0.01054 0.01976 -0.01129 0.01650 21 9 Cl 1S 0.05195 -0.07219 -0.05868 -0.02958 -0.00755 22 1PX 0.33791 -0.36212 -0.48664 -0.20050 -0.02801 23 1PY 0.25610 -0.52464 -0.18041 -0.16971 -0.02329 24 1PZ 0.10426 -0.19144 -0.16556 0.00528 -0.06332 25 1D 0 -0.02235 -0.00060 -0.00081 0.01745 0.00089 26 1D+1 0.02359 -0.00409 -0.00843 0.02296 0.02543 27 1D-1 0.02003 -0.00979 0.00008 0.02050 0.02253 28 1D+2 0.00794 0.01678 -0.02142 -0.00173 0.00107 29 1D-2 0.05217 -0.00351 0.00113 -0.00971 0.01876 30 10 Cl 1S -0.00200 -0.00476 0.00311 -0.00059 0.00001 31 1PX 0.02750 0.09093 -0.07876 0.00843 -0.00158 32 1PY -0.00387 0.01097 -0.00605 -0.00765 -0.01800 33 1PZ -0.01661 -0.04456 0.03941 0.00230 -0.01163 34 1D 0 -0.00845 -0.00139 0.00124 0.00463 -0.00115 35 1D+1 -0.00784 -0.00627 0.00729 -0.00491 -0.00574 36 1D-1 0.00650 0.00805 -0.00513 0.00422 0.00556 37 1D+2 0.00200 -0.00569 -0.00463 -0.00054 -0.00056 38 1D-2 -0.02137 -0.01738 0.01395 0.00480 -0.00578 16 17 18 19 20 16 7 C 1S 1.14330 17 1PX 0.01901 1.02966 18 1PY 0.03393 -0.02356 0.90484 19 1PZ 0.08779 0.01622 -0.05037 1.02890 20 8 H 1S 0.58369 0.43589 -0.05464 0.65092 0.84043 21 9 Cl 1S 0.00195 0.00045 0.00206 -0.00038 0.00022 22 1PX -0.01800 0.11844 0.02557 -0.05030 0.00973 23 1PY 0.03667 -0.11869 0.00613 0.04671 -0.00272 24 1PZ 0.00230 0.00052 0.00192 0.00015 0.00179 25 1D 0 -0.00331 0.00416 0.00113 0.00050 -0.00068 26 1D+1 0.00295 -0.00494 -0.00132 0.00278 0.00093 27 1D-1 -0.00064 0.00223 0.00052 -0.00042 0.00045 28 1D+2 0.00958 -0.01877 -0.00365 0.00399 0.00087 29 1D-2 0.00256 -0.00214 -0.00003 -0.00144 0.00079 30 10 Cl 1S 0.05471 -0.00863 -0.08128 -0.04766 -0.00778 31 1PX -0.01833 0.17294 -0.00154 -0.04891 -0.03308 32 1PY 0.43630 -0.08320 -0.61697 -0.40890 -0.02866 33 1PZ 0.20930 -0.09109 -0.37479 -0.10511 -0.06367 34 1D 0 -0.00930 0.00275 -0.00914 0.02230 0.00934 35 1D+1 0.00324 0.01622 -0.00102 0.00262 0.00956 36 1D-1 0.04646 -0.00014 -0.01430 0.01803 0.03223 37 1D+2 -0.04263 -0.00171 -0.00214 0.01577 -0.01192 38 1D-2 0.00322 0.03026 -0.00096 -0.00001 0.01257 21 22 23 24 25 21 9 Cl 1S 1.98906 22 1PX -0.07065 1.51919 23 1PY -0.05895 -0.35301 1.64270 24 1PZ -0.02553 -0.16471 -0.13688 1.93290 25 1D 0 0.00026 -0.01094 -0.00964 -0.00240 0.00085 26 1D+1 0.00004 0.01117 0.00640 0.00278 -0.00005 27 1D-1 -0.00004 0.00694 0.00839 0.00403 -0.00003 28 1D+2 -0.00010 0.00687 -0.00230 0.00149 -0.00023 29 1D-2 -0.00010 0.02151 0.01737 0.00732 -0.00128 30 10 Cl 1S 0.00003 0.00145 -0.00016 0.00011 -0.00180 31 1PX -0.00043 -0.02514 0.02074 -0.00148 0.00815 32 1PY 0.00103 0.01023 0.01463 0.00346 -0.00226 33 1PZ 0.00087 0.01953 -0.00368 0.00182 -0.00117 34 1D 0 -0.00178 -0.00967 0.00270 0.00098 0.00033 35 1D+1 -0.00030 -0.00142 0.00001 -0.00555 0.00008 36 1D-1 0.00008 -0.00020 0.00104 0.00126 -0.00016 37 1D+2 0.00283 0.01400 -0.00598 -0.00106 0.00015 38 1D-2 -0.00113 -0.00614 -0.00535 0.00048 0.00057 26 27 28 29 30 26 1D+1 0.00110 27 1D-1 0.00091 0.00089 28 1D+2 0.00025 -0.00001 0.00096 29 1D-2 0.00077 0.00064 0.00020 0.00275 30 10 Cl 1S -0.00050 0.00016 0.00258 -0.00169 1.98915 31 1PX 0.00271 -0.00100 -0.00986 0.00811 0.00024 32 1PY -0.00068 0.00011 0.00537 0.00206 -0.08593 33 1PZ 0.00525 -0.00095 -0.00040 -0.00129 -0.04340 34 1D 0 -0.00004 -0.00002 -0.00021 -0.00058 0.00020 35 1D+1 -0.00030 -0.00017 -0.00032 -0.00023 0.00001 36 1D-1 0.00037 0.00015 0.00050 0.00024 -0.00014 37 1D+2 0.00008 0.00010 -0.00028 -0.00008 0.00023 38 1D-2 -0.00035 -0.00007 -0.00074 -0.00099 0.00006 31 32 33 34 35 31 1PX 1.96591 32 1PY 0.00442 1.30740 33 1PZ 0.01521 -0.34406 1.81176 34 1D 0 -0.00180 -0.00710 -0.00138 0.00088 35 1D+1 0.00228 -0.00087 -0.00023 0.00010 0.00034 36 1D-1 -0.00085 0.02442 0.01172 0.00008 0.00011 37 1D+2 0.00183 -0.02292 -0.01177 0.00082 -0.00014 38 1D-2 0.00174 0.00116 -0.00092 0.00032 0.00054 36 37 38 36 1D-1 0.00241 37 1D+2 -0.00141 0.00229 38 1D-2 0.00009 -0.00013 0.00134 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11045 2 1PX 0.00000 1.00879 3 1PY 0.00000 0.00000 1.03501 4 1PZ 0.00000 0.00000 0.00000 1.03034 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11478 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 Cl 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 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 26 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 27 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 28 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 29 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 30 10 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 38 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.98906 7 1PY 0.00000 0.98981 8 1PZ 0.00000 0.00000 1.04696 9 3 H 1S 0.00000 0.00000 0.00000 0.82973 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.82597 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 Cl 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 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 26 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 27 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 28 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 29 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 30 10 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 38 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 C 1S 1.16552 12 1PX 0.00000 0.89666 13 1PY 0.00000 0.00000 0.95822 14 1PZ 0.00000 0.00000 0.00000 1.05705 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.82264 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 Cl 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 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 26 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 27 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 28 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 29 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 30 10 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 38 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 C 1S 1.14330 17 1PX 0.00000 1.02966 18 1PY 0.00000 0.00000 0.90484 19 1PZ 0.00000 0.00000 0.00000 1.02890 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.84043 21 9 Cl 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 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 26 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 27 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 28 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 29 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 30 10 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 38 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 Cl 1S 1.98906 22 1PX 0.00000 1.51919 23 1PY 0.00000 0.00000 1.64270 24 1PZ 0.00000 0.00000 0.00000 1.93290 25 1D 0 0.00000 0.00000 0.00000 0.00000 0.00085 26 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 27 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 28 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 29 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 30 10 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 38 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1D+1 0.00110 27 1D-1 0.00000 0.00089 28 1D+2 0.00000 0.00000 0.00096 29 1D-2 0.00000 0.00000 0.00000 0.00275 30 10 Cl 1S 0.00000 0.00000 0.00000 0.00000 1.98915 31 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 38 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PX 1.96591 32 1PY 0.00000 1.30740 33 1PZ 0.00000 0.00000 1.81176 34 1D 0 0.00000 0.00000 0.00000 0.00088 35 1D+1 0.00000 0.00000 0.00000 0.00000 0.00034 36 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 38 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 36 1D-1 0.00241 37 1D+2 0.00000 0.00229 38 1D-2 0.00000 0.00000 0.00134 Gross orbital populations: 1 1 1 C 1S 1.11045 2 1PX 1.00879 3 1PY 1.03501 4 1PZ 1.03034 5 2 C 1S 1.11478 6 1PX 0.98906 7 1PY 0.98981 8 1PZ 1.04696 9 3 H 1S 0.82973 10 4 H 1S 0.82597 11 5 C 1S 1.16552 12 1PX 0.89666 13 1PY 0.95822 14 1PZ 1.05705 15 6 H 1S 0.82264 16 7 C 1S 1.14330 17 1PX 1.02966 18 1PY 0.90484 19 1PZ 1.02890 20 8 H 1S 0.84043 21 9 Cl 1S 1.98906 22 1PX 1.51919 23 1PY 1.64270 24 1PZ 1.93290 25 1D 0 0.00085 26 1D+1 0.00110 27 1D-1 0.00089 28 1D+2 0.00096 29 1D-2 0.00275 30 10 Cl 1S 1.98915 31 1PX 1.96591 32 1PY 1.30740 33 1PZ 1.81176 34 1D 0 0.00088 35 1D+1 0.00034 36 1D-1 0.00241 37 1D+2 0.00229 38 1D-2 0.00134 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.184589 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.140615 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.829734 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.825972 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.077436 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.822643 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 Cl 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 Cl 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 4.106701 0.000000 0.000000 0.000000 8 H 0.000000 0.840426 0.000000 0.000000 9 Cl 0.000000 0.000000 7.090400 0.000000 10 Cl 0.000000 0.000000 0.000000 7.081484 Mulliken charges: 1 1 C -0.184589 2 C -0.140615 3 H 0.170266 4 H 0.174028 5 C -0.077436 6 H 0.177357 7 C -0.106701 8 H 0.159574 9 Cl -0.090400 10 Cl -0.081484 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014323 2 C 0.033413 5 C 0.099920 7 C 0.052873 9 Cl -0.090400 10 Cl -0.081484 APT charges: 1 1 C -0.292345 2 C -0.243280 3 H 0.224126 4 H 0.208369 5 C 0.403760 6 H 0.115615 7 C 0.263777 8 H 0.137843 9 Cl -0.473994 10 Cl -0.343841 Sum of APT charges = 0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.068218 2 C -0.034911 5 C 0.519375 7 C 0.401620 9 Cl -0.473994 10 Cl -0.343841 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7473 Y= 2.2330 Z= 1.0688 Tot= 2.5859 N-N= 1.382396959424D+02 E-N=-2.379290164228D+02 KE=-1.693348680730D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.116428 -1.041355 2 O -0.990525 -0.648768 3 O -0.966495 -0.601162 4 O -0.871989 -0.744768 5 O -0.815155 -0.736351 6 O -0.706353 -0.660851 7 O -0.633892 -0.572450 8 O -0.592276 -0.490754 9 O -0.572692 -0.453460 10 O -0.522934 -0.447998 11 O -0.510479 -0.403990 12 O -0.466442 -0.338564 13 O -0.425666 -0.265634 14 O -0.405751 -0.234458 15 O -0.400926 -0.235803 16 O -0.379707 -0.320194 17 O -0.337258 -0.270185 18 V -0.023863 -0.253696 19 V -0.003652 -0.225095 20 V 0.035273 -0.141849 21 V 0.048761 -0.164720 22 V 0.139627 -0.160615 23 V 0.141293 -0.159779 24 V 0.175489 -0.235157 25 V 0.180930 -0.214926 26 V 0.190378 -0.202215 27 V 0.204934 -0.204249 28 V 0.209067 -0.216653 29 V 3.220616 3.193178 30 V 3.223044 3.196879 31 V 3.229200 3.198719 32 V 3.238985 3.205163 33 V 3.242187 3.208761 34 V 3.243820 3.213161 35 V 3.244507 3.218811 36 V 3.257049 3.229024 37 V 3.273366 3.231007 38 V 3.274054 3.232682 Total kinetic energy from orbitals=-1.693348680730D+01 Exact polarizability: 83.409 4.187 62.133 6.048 -3.630 30.629 Approx polarizability: 60.604 7.160 45.967 6.870 -3.243 24.831 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 --- -691.2290 -1.7519 -0.8655 -0.8533 0.5969 1.0153 Low frequencies --- 1.6504 93.2123 179.7991 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 9.3136551 10.0077393 3.8002193 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 -- -691.2290 93.2123 179.7991 Red. masses -- 3.3347 24.9771 3.7143 Frc consts -- 0.9387 0.1279 0.0707 IR Inten -- 12.0450 0.2245 0.2226 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.12 0.07 0.11 0.02 -0.08 0.03 -0.14 2 6 -0.06 -0.10 0.01 0.05 0.19 0.04 -0.15 0.14 0.19 3 1 -0.18 0.20 0.33 0.10 0.09 0.01 -0.06 0.00 -0.30 4 1 0.12 -0.24 -0.17 0.07 0.18 0.03 -0.35 0.34 0.41 5 6 -0.20 0.09 -0.09 0.05 0.19 0.04 0.03 -0.07 0.12 6 1 0.32 -0.36 -0.03 0.01 0.21 0.03 0.14 -0.32 0.15 7 6 0.34 0.05 -0.07 0.06 0.09 -0.05 0.08 0.03 -0.17 8 1 0.49 0.00 -0.17 0.28 -0.03 -0.20 0.27 0.16 -0.27 9 17 -0.04 0.00 -0.01 0.50 -0.25 -0.06 0.01 0.04 -0.09 10 17 -0.02 0.01 0.02 -0.59 0.04 0.05 0.03 -0.09 0.09 4 5 6 A A A Frequencies -- 320.7124 377.7201 441.3655 Red. masses -- 5.4145 5.4417 3.3255 Frc consts -- 0.3281 0.4574 0.3817 IR Inten -- 0.8936 3.8157 1.7168 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.05 0.13 0.10 0.21 0.07 -0.15 0.14 0.14 2 6 -0.04 0.30 -0.05 0.13 0.12 -0.02 -0.10 -0.14 -0.11 3 1 -0.04 0.09 0.51 0.06 0.27 0.30 -0.37 0.37 0.50 4 1 0.11 0.53 -0.03 0.08 0.41 0.15 -0.11 -0.47 -0.25 5 6 -0.16 0.24 -0.20 0.26 -0.27 -0.26 0.13 -0.09 0.05 6 1 -0.06 0.24 -0.18 0.27 -0.41 -0.22 0.10 0.01 0.04 7 6 -0.10 -0.08 -0.11 0.04 0.08 -0.09 -0.07 0.04 -0.08 8 1 -0.13 -0.11 -0.07 -0.02 0.04 -0.04 -0.05 -0.02 -0.08 9 17 0.04 -0.04 0.07 -0.13 -0.06 0.05 0.08 0.10 0.00 10 17 0.09 -0.15 0.00 -0.06 0.01 0.05 0.00 -0.08 0.00 7 8 9 A A A Frequencies -- 605.3928 738.6963 772.7496 Red. masses -- 3.6483 1.7743 3.3698 Frc consts -- 0.7878 0.5705 1.1856 IR Inten -- 22.2396 85.2145 52.9194 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.23 0.00 -0.10 -0.02 0.06 -0.01 0.13 0.01 2 6 0.13 -0.04 0.09 -0.03 0.06 -0.07 -0.01 -0.01 0.03 3 1 0.12 0.23 -0.04 -0.05 -0.07 -0.14 0.08 -0.05 -0.77 4 1 0.19 -0.46 -0.17 -0.05 0.14 -0.01 0.01 0.02 0.02 5 6 -0.03 0.12 0.18 0.12 -0.01 0.01 -0.11 -0.04 -0.09 6 1 -0.47 0.46 0.12 -0.39 0.60 -0.07 0.17 -0.33 -0.04 7 6 -0.01 0.11 -0.13 0.12 0.01 0.11 0.03 0.23 0.24 8 1 -0.03 0.00 -0.11 0.58 0.03 -0.18 -0.11 0.04 0.26 9 17 -0.09 -0.07 -0.03 -0.03 -0.01 -0.01 0.03 0.02 0.02 10 17 0.01 -0.08 -0.01 0.00 -0.02 -0.02 0.00 -0.12 -0.06 10 11 12 A A A Frequencies -- 850.1892 875.2273 914.2718 Red. masses -- 2.3637 1.3279 1.5607 Frc consts -- 1.0066 0.5993 0.7686 IR Inten -- 69.2930 85.1602 52.2794 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.05 -0.02 0.03 0.08 0.06 -0.01 -0.07 2 6 -0.06 0.12 -0.05 0.00 0.03 0.04 0.06 -0.08 -0.01 3 1 -0.04 0.03 0.25 0.31 -0.32 -0.36 -0.11 0.20 0.39 4 1 0.00 -0.36 -0.31 0.22 -0.36 -0.29 -0.06 0.33 0.26 5 6 0.17 0.17 0.08 -0.02 -0.03 -0.04 -0.06 -0.01 0.01 6 1 0.51 -0.55 0.16 0.05 -0.17 -0.01 0.03 -0.08 0.02 7 6 -0.04 0.04 0.12 -0.10 -0.04 -0.04 -0.14 0.06 0.07 8 1 0.11 0.03 0.01 0.47 -0.04 -0.37 0.62 0.11 -0.40 9 17 -0.05 -0.05 -0.02 0.01 0.01 0.01 0.01 0.01 0.00 10 17 0.00 -0.02 -0.02 0.01 0.02 0.01 0.01 -0.01 -0.01 13 14 15 A A A Frequencies -- 927.4016 1105.1426 1143.8703 Red. masses -- 2.1118 1.0490 1.1309 Frc consts -- 1.0702 0.7548 0.8718 IR Inten -- 24.0364 5.4322 4.9936 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.08 0.13 -0.02 -0.03 0.00 -0.05 -0.01 0.00 2 6 0.06 -0.13 -0.15 0.01 0.00 0.03 -0.02 -0.02 -0.01 3 1 0.16 -0.19 -0.42 -0.51 0.37 -0.32 0.33 -0.30 0.28 4 1 -0.16 0.57 0.33 0.62 0.25 -0.20 0.50 0.26 -0.17 5 6 0.03 0.12 0.09 0.02 0.00 0.02 -0.01 -0.03 0.05 6 1 0.37 -0.23 0.11 0.04 -0.04 0.03 0.01 -0.01 0.05 7 6 0.00 -0.05 -0.06 -0.02 -0.02 -0.01 0.02 0.05 -0.02 8 1 0.00 -0.08 -0.05 0.01 -0.06 -0.02 -0.09 0.60 0.07 9 17 -0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 17 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 16 17 18 A A A Frequencies -- 1202.0131 1225.7019 1373.2536 Red. masses -- 1.1837 1.0665 7.0708 Frc consts -- 1.0076 0.9440 7.8563 IR Inten -- 8.7062 15.8368 49.0164 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.04 0.02 0.00 0.01 -0.13 0.31 -0.22 2 6 0.06 0.01 0.01 -0.01 0.00 0.05 0.18 0.18 -0.19 3 1 -0.24 0.18 -0.20 -0.04 0.04 -0.06 0.04 0.22 0.26 4 1 -0.26 -0.19 0.10 -0.05 -0.09 0.03 0.06 -0.14 -0.29 5 6 0.01 0.04 -0.04 -0.01 -0.02 -0.01 -0.23 -0.17 0.19 6 1 -0.20 -0.19 0.00 0.75 0.59 -0.11 0.32 -0.18 0.16 7 6 -0.01 -0.08 0.00 -0.02 -0.02 0.01 0.14 -0.34 0.17 8 1 0.02 0.81 0.04 0.00 0.22 0.01 0.22 -0.07 0.11 9 17 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.01 0.00 10 17 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 0.01 19 20 21 A A A Frequencies -- 1450.0770 1508.7573 2702.4758 Red. masses -- 7.1107 6.4363 1.0723 Frc consts -- 8.8094 8.6323 4.6142 IR Inten -- 66.1930 2.7522 120.2754 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.30 -0.19 0.46 0.06 0.11 0.00 0.00 0.00 2 6 -0.25 -0.27 0.24 -0.41 0.06 -0.22 0.00 0.00 0.00 3 1 0.34 -0.02 0.19 0.14 0.29 -0.29 0.00 0.00 0.00 4 1 0.37 0.23 0.09 -0.08 0.34 -0.26 -0.04 0.03 -0.06 5 6 0.17 0.23 -0.23 -0.06 -0.12 0.11 0.00 -0.01 -0.07 6 1 -0.19 0.01 -0.18 -0.17 0.03 0.09 0.01 0.12 0.87 7 6 0.03 -0.28 0.16 -0.02 -0.10 0.03 0.02 0.00 0.03 8 1 0.14 0.04 0.10 0.07 0.28 0.04 -0.25 0.02 -0.40 9 17 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 10 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 2710.7314 2769.3709 2776.8816 Red. masses -- 1.0713 1.0746 1.0845 Frc consts -- 4.6380 4.8556 4.9273 IR Inten -- 137.4517 112.3478 159.4608 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 -0.04 0.00 0.04 0.04 -0.01 2 6 0.00 0.00 0.00 -0.03 0.02 -0.04 -0.03 0.03 -0.05 3 1 -0.04 -0.05 0.00 0.50 0.56 -0.08 -0.42 -0.48 0.06 4 1 -0.01 0.01 -0.01 0.30 -0.26 0.51 0.35 -0.30 0.60 5 6 0.00 0.00 -0.04 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 0.01 0.06 0.46 0.00 0.01 0.07 0.00 0.00 0.04 7 6 -0.03 0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.45 -0.04 0.75 0.01 0.00 0.02 -0.03 0.00 -0.05 9 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - 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 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 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 17 and mass 34.96885 Atom 10 has atomic number 17 and mass 34.96885 Molecular mass: 121.96901 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 522.60182 974.188561367.65410 X 0.99948 0.03048 0.01049 Y -0.03032 0.99943 -0.01513 Z -0.01094 0.01480 0.99983 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.16574 0.08891 0.06333 Rotational constants (GHZ): 3.45338 1.85256 1.31959 1 imaginary frequencies ignored. Zero-point vibrational energy 161884.7 (Joules/Mol) 38.69138 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 134.11 258.69 461.43 543.45 635.03 (Kelvin) 871.02 1062.82 1111.81 1223.23 1259.26 1315.43 1334.32 1590.05 1645.77 1729.43 1763.51 1975.80 2086.33 2170.76 3888.26 3900.13 3984.50 3995.31 Zero-point correction= 0.061659 (Hartree/Particle) Thermal correction to Energy= 0.067492 Thermal correction to Enthalpy= 0.068436 Thermal correction to Gibbs Free Energy= 0.030807 Sum of electronic and zero-point Energies= 0.155134 Sum of electronic and thermal Energies= 0.160967 Sum of electronic and thermal Enthalpies= 0.161911 Sum of electronic and thermal Free Energies= 0.124283 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 42.352 20.032 79.196 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.310 Rotational 0.889 2.981 28.034 Vibrational 40.574 14.070 10.852 Vibration 1 0.602 1.954 3.592 Vibration 2 0.629 1.867 2.331 Vibration 3 0.706 1.634 1.306 Vibration 4 0.748 1.518 1.048 Vibration 5 0.801 1.380 0.822 Vibration 6 0.964 1.020 0.440 Q Log10(Q) Ln(Q) Total Bot 0.675485D-14 -14.170384 -32.628516 Total V=0 0.155081D+15 14.190560 32.674971 Vib (Bot) 0.427115D-27 -27.369455 -63.020500 Vib (Bot) 1 0.220452D+01 0.343314 0.790509 Vib (Bot) 2 0.111716D+01 0.048116 0.110792 Vib (Bot) 3 0.585891D+00 -0.232183 -0.534622 Vib (Bot) 4 0.479438D+00 -0.319268 -0.735141 Vib (Bot) 5 0.391247D+00 -0.407548 -0.938415 Vib (Bot) 6 0.245280D+00 -0.610337 -1.405353 Vib (V=0) 0.980593D+01 0.991489 2.282987 Vib (V=0) 1 0.276051D+01 0.440989 1.015415 Vib (V=0) 2 0.172395D+01 0.236524 0.544618 Vib (V=0) 3 0.127024D+01 0.103885 0.239205 Vib (V=0) 4 0.119272D+01 0.076538 0.176236 Vib (V=0) 5 0.113488D+01 0.054951 0.126528 Vib (V=0) 6 0.105692D+01 0.024043 0.055361 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.529455D+08 7.723829 17.784775 Rotational 0.298704D+06 5.475242 12.607210 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000011 0.000000033 0.000000006 2 6 -0.000000013 0.000000000 -0.000000010 3 1 0.000000004 0.000000001 0.000000003 4 1 0.000000003 0.000000001 0.000000001 5 6 -0.000000049 0.000000055 0.000000011 6 1 0.000000003 -0.000000005 0.000000002 7 6 0.000000018 -0.000000029 -0.000000013 8 1 0.000000003 0.000000000 0.000000001 9 17 0.000000039 -0.000000013 -0.000000003 10 17 0.000000004 -0.000000043 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000055 RMS 0.000000020 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000060 RMS 0.000000023 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.39348 0.01102 0.01609 0.03881 0.04311 Eigenvalues --- 0.04831 0.06201 0.08793 0.08926 0.09091 Eigenvalues --- 0.09540 0.14242 0.14553 0.16135 0.20412 Eigenvalues --- 0.26399 0.26711 0.27024 0.28336 0.28653 Eigenvalues --- 0.29657 0.45618 0.59241 0.72631 Eigenvectors required to have negative eigenvalues: A2 A5 D6 R1 R5 1 0.46487 0.43316 -0.26122 0.25609 -0.23015 A1 A3 R3 D9 A4 1 -0.22773 -0.22690 -0.22549 -0.22374 -0.22092 Angle between quadratic step and forces= 90.00 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62895 0.00000 0.00000 0.00000 0.00000 2.62895 R2 2.03206 0.00000 0.00000 0.00000 0.00000 2.03206 R3 2.67861 0.00000 0.00000 0.00000 0.00000 2.67861 R4 2.03276 0.00000 0.00000 0.00000 0.00000 2.03276 R5 2.67000 0.00000 0.00000 0.00000 0.00000 2.67000 R6 2.05582 0.00000 0.00000 0.00000 0.00000 2.05582 R7 3.26189 0.00000 0.00000 0.00000 0.00000 3.26189 R8 2.05649 0.00000 0.00000 0.00000 0.00000 2.05649 R9 3.26863 0.00000 0.00000 0.00000 0.00000 3.26863 A1 2.25436 0.00000 0.00000 0.00000 0.00000 2.25436 A2 1.81344 0.00000 0.00000 0.00000 0.00000 1.81344 A3 2.20394 0.00000 0.00000 0.00000 0.00000 2.20394 A4 2.26793 0.00000 0.00000 0.00000 0.00000 2.26793 A5 1.79414 0.00000 0.00000 0.00000 0.00000 1.79414 A6 2.21516 0.00000 0.00000 0.00000 0.00000 2.21516 A7 2.18443 0.00000 0.00000 0.00000 0.00000 2.18443 A8 2.07252 0.00000 0.00000 0.00000 0.00000 2.07252 A9 1.96553 0.00000 0.00000 0.00000 0.00000 1.96553 A10 2.13809 0.00000 0.00000 0.00000 0.00000 2.13809 A11 2.10917 0.00000 0.00000 0.00000 0.00000 2.10917 A12 1.94850 0.00000 0.00000 0.00000 0.00000 1.94850 D1 0.67448 0.00000 0.00000 0.00000 0.00000 0.67448 D2 -2.57984 0.00000 0.00000 0.00000 0.00000 -2.57984 D3 -2.62354 0.00000 0.00000 0.00000 0.00000 -2.62354 D4 0.40533 0.00000 0.00000 0.00000 0.00000 0.40533 D5 -2.39695 0.00000 0.00000 0.00000 0.00000 -2.39695 D6 1.21841 0.00000 0.00000 0.00000 0.00000 1.21841 D7 0.59425 0.00000 0.00000 0.00000 0.00000 0.59425 D8 -2.07358 0.00000 0.00000 0.00000 0.00000 -2.07358 D9 1.02720 0.00000 0.00000 0.00000 0.00000 1.02720 D10 -2.50975 0.00000 0.00000 0.00000 0.00000 -2.50975 D11 -2.22248 0.00000 0.00000 0.00000 0.00000 -2.22248 D12 0.52376 0.00000 0.00000 0.00000 0.00000 0.52376 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000002 0.001800 YES RMS Displacement 0.000001 0.001200 YES Predicted change in Energy=-9.786013D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3912 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0753 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4175 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0757 -DE/DX = 0.0 ! ! R5 R(2,5) 1.4129 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0879 -DE/DX = 0.0 ! ! R7 R(5,9) 1.7261 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0882 -DE/DX = 0.0 ! ! R9 R(7,10) 1.7297 -DE/DX = 0.0 ! ! A1 A(2,1,3) 129.1654 -DE/DX = 0.0 ! ! A2 A(2,1,7) 103.9023 -DE/DX = 0.0 ! ! A3 A(3,1,7) 126.2765 -DE/DX = 0.0 ! ! A4 A(1,2,4) 129.9429 -DE/DX = 0.0 ! ! A5 A(1,2,5) 102.7968 -DE/DX = 0.0 ! ! A6 A(4,2,5) 126.9195 -DE/DX = 0.0 ! ! A7 A(2,5,6) 125.1586 -DE/DX = 0.0 ! ! A8 A(2,5,9) 118.7466 -DE/DX = 0.0 ! ! A9 A(6,5,9) 112.6167 -DE/DX = 0.0 ! ! A10 A(1,7,8) 122.5038 -DE/DX = 0.0 ! ! A11 A(1,7,10) 120.8464 -DE/DX = 0.0 ! ! A12 A(8,7,10) 111.6408 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 38.6447 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) -147.814 -DE/DX = 0.0 ! ! D3 D(7,1,2,4) -150.3179 -DE/DX = 0.0 ! ! D4 D(7,1,2,5) 23.2234 -DE/DX = 0.0 ! ! D5 D(2,1,7,8) -137.335 -DE/DX = 0.0 ! ! D6 D(2,1,7,10) 69.8097 -DE/DX = 0.0 ! ! D7 D(3,1,7,8) 34.048 -DE/DX = 0.0 ! ! D8 D(3,1,7,10) -118.8073 -DE/DX = 0.0 ! ! D9 D(1,2,5,6) 58.854 -DE/DX = 0.0 ! ! D10 D(1,2,5,9) -143.7982 -DE/DX = 0.0 ! ! D11 D(4,2,5,6) -127.3387 -DE/DX = 0.0 ! ! D12 D(4,2,5,9) 30.0091 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-278|Freq|RPM6|ZDO|C4H4Cl2|AS6115|23-Feb-201 8|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Co rrect-ts-opt||0,1|C,1.1863070268,1.5651572107,-0.1327983715|C,-0.15769 05811,1.5302098372,-0.4903270626|H,1.8946139847,2.3682181062,-0.231349 9366|H,-0.6555313289,1.9488569326,-1.3470670682|C,-0.7169022227,0.6670 778422,0.4784759864|H,-0.6864556135,0.8288926148,1.5538387622|C,1.3765 166958,0.3636587951,0.5948043692|H,1.9563834983,0.3226933203,1.5147813 808|Cl,-1.9858337914,-0.4024949616,0.0038082691|Cl,1.3337511319,-1.171 4077974,-0.2011503288||Version=EM64W-G09RevD.01|State=1-A|HF=0.0934752 |RMSD=9.017e-010|RMSF=2.010e-008|ZeroPoint=0.0616586|Thermal=0.067492| Dipole=0.2934302,0.8787146,0.4205049|DipoleDeriv=-0.3222213,-0.0825106 ,0.0686176,-0.0371881,-0.2827398,-0.1351505,-0.0534655,0.0032441,-0.27 20734,-0.3357833,0.030051,-0.1819375,-0.0989697,-0.2436823,-0.060838,- 0.0650943,-0.0744961,-0.1503757,0.2134652,0.1380632,-0.0504026,0.13006 7,0.2657901,0.0234345,0.0099373,-0.0133474,0.1931242,0.1435005,-0.0966 494,0.0768969,-0.0234315,0.2259324,-0.0391498,0.077749,-0.0787991,0.25 56745,1.0861295,0.6945347,0.2009044,0.8002373,0.3079295,0.1991251,0.34 49272,0.1652959,-0.182778,-0.0611295,-0.134651,0.0027868,-0.0719773,0. 1043802,0.015155,-0.1547329,0.0484832,0.3035946,-0.0170379,-0.1525895, 0.0222806,-0.490565,0.8454152,0.3630402,-0.3147082,0.4458016,-0.037046 ,0.1730469,0.0692771,0.0279919,0.0085476,-0.0133433,-0.0421515,0.22475 63,-0.097463,0.2538256,-0.8239529,-0.46576,-0.1146085,-0.5139081,-0.44 47695,-0.1110153,-0.2111664,-0.1340638,-0.1532599,-0.0559508,0.0002847 ,-0.0525027,0.2972365,-0.7648462,-0.2124474,0.1417565,-0.2646369,-0.21 07274|Polar=83.4031647,4.2009568,62.1388373,6.0501988,-3.6257821,30.62 94806|HyperPolar=227.6220848,188.5031909,-87.5597118,155.7418227,99.45 34537,-38.1697326,26.9402877,3.392689,26.7214253,9.8650296|PG=C01 [X(C 4H4Cl2)]|NImag=1||0.62912773,0.12185545,0.51473876,0.08103361,-0.14820 887,0.24530159,-0.36999211,-0.06150804,-0.04340705,0.59575445,0.031451 89,-0.07248931,0.02963803,0.02227020,0.31277912,-0.12553713,-0.0140098 7,-0.09044716,0.12504431,-0.22287192,0.49091217,-0.11260948,-0.0960347 4,0.01389330,-0.03283471,-0.02089854,-0.00112886,0.14274501,-0.1001551 9,-0.13668040,0.00788243,-0.00123061,0.00203690,-0.00040830,0.11637604 ,0.16815278,-0.00141702,0.02068295,-0.05193522,0.00895964,-0.00135899, 0.00375443,-0.00832047,-0.02548326,0.02927146,-0.02335945,0.01037879,- 0.02417814,-0.07282856,0.03498432,-0.07135137,-0.00051050,-0.00021171, -0.00062721,0.09267940,0.01404682,0.00068753,0.00633399,0.02013894,-0. 07668878,0.05904261,-0.00049101,0.00088932,0.00139094,-0.03762943,0.06 636691,-0.00411247,0.00201543,-0.00175615,-0.07985579,0.05199095,-0.15 475847,-0.00065401,-0.00018162,0.00093395,0.08702524,-0.08268590,0.183 03162,-0.04054227,-0.05913973,0.04688493,-0.11580417,-0.11484765,0.112 78387,-0.00348294,-0.00001673,0.00474962,0.00775029,-0.00110854,-0.002 31240,0.22227289,-0.07509717,0.01911136,-0.02602083,-0.01283148,-0.144 29028,0.13378093,0.00012708,-0.00299119,-0.00496311,-0.00515661,0.0010 5384,0.02269919,0.19670119,0.28512500,0.05553447,-0.00942449,0.0364230 6,0.04070883,0.11563670,-0.21520725,-0.00352023,0.00404664,0.01015504, 0.01022741,0.01464425,-0.02505864,-0.11868088,-0.07538015,0.47275502,- 0.01198419,0.00515925,-0.00442865,0.01492484,0.00874241,0.00415803,0.0 0071447,-0.00053276,-0.00176073,-0.00016717,-0.00080974,-0.00070164,-0 .00850084,-0.00778615,0.01162602,0.04198977,0.00798666,-0.00653652,0.0 0902704,-0.01603233,-0.00867080,0.02286910,-0.00032187,0.00079252,0.00 146077,-0.00104098,-0.00026272,0.00135414,-0.00789824,-0.01971740,-0.0 4116452,0.01746597,0.03683148,0.00045652,0.00067933,-0.00167186,0.0064 8167,0.00695184,-0.02775948,0.00004738,0.00037038,0.00050372,0.0004449 0,0.00102499,-0.00076850,-0.00636814,-0.02751268,-0.21502547,0.0021400 4,0.03069852,0.25773006,-0.08504007,0.08362700,-0.07598105,0.02518498, 0.07395082,-0.04961774,0.00626638,-0.01521075,-0.00242249,-0.00305319, 0.00692861,0.00312420,0.05567839,-0.05130734,0.05132433,-0.02410392,0. 01681139,0.00849026,0.12452090,-0.01123701,-0.26476247,0.10456419,0.07 366392,0.01182709,0.02324721,-0.00064827,-0.03219073,0.00835156,-0.000 75728,0.00745711,0.00665335,0.03092573,-0.02952651,0.02211009,-0.00392 104,0.00540625,-0.00257953,-0.09222178,0.47070324,0.00794649,0.1344327 3,-0.12158291,-0.06862642,0.00845411,-0.00963504,-0.00131575,0.0120848 7,0.00854752,-0.00103927,-0.00050952,-0.00053724,-0.01312901,0.0178604 4,-0.03060804,0.01050243,-0.00687770,-0.00331678,0.16072290,-0.1052242 5,0.38011351,-0.00315250,0.01531202,-0.01420595,0.00810245,0.00269413, -0.00512198,0.00036550,-0.00032950,-0.00070082,-0.00052530,0.00089537, 0.00025784,0.00201686,-0.00568445,0.00100022,-0.00181333,0.00118799,-0 .00012062,-0.09701861,-0.00428563,-0.07967855,0.08735152,0.01427215,-0 .00675108,0.02229276,0.00051025,-0.00187540,0.00187302,0.00021414,-0.0 0007553,0.00024476,0.00034342,-0.00030845,-0.00039541,-0.00071147,-0.0 0012559,-0.00009795,0.00008957,0.00014132,0.00004389,0.00132992,-0.023 68847,0.00976708,-0.00610357,0.05162076,-0.01143858,0.00813913,-0.0144 1115,-0.00391866,-0.00006578,0.00111136,0.00039537,0.00079130,-0.00002 998,-0.00007202,-0.00026165,-0.00025616,-0.00448301,0.00229716,-0.0019 8610,0.00084933,-0.00062684,0.00102779,-0.07847632,0.01426926,-0.16714 697,0.10618501,-0.00688275,0.19833383,0.00405281,-0.00953781,0.0072427 6,-0.03705381,-0.03382391,0.00718190,-0.00066340,0.00167557,0.00165422 ,-0.00055606,-0.00013507,-0.00180756,-0.09896301,-0.06117702,-0.043892 08,-0.01283252,-0.01645256,-0.01137133,0.00360361,-0.00200751,-0.00632 362,0.00087246,0.00027963,0.00066303,0.14037714,-0.00683023,0.00223679 ,-0.00009604,-0.02876031,-0.02068417,-0.00199392,0.00017815,0.00076917 ,-0.00029542,-0.00024871,-0.00019874,-0.00092544,-0.05916857,-0.088426 32,-0.02780619,-0.01814544,-0.00852315,-0.01053823,-0.00840669,-0.0059 0443,0.00183240,0.00053618,0.00035888,0.00039359,0.11982912,0.11792018 ,0.00053212,0.00067527,0.00045453,0.00635991,0.00689812,0.00440172,0.0 0034433,0.00015557,-0.00015249,-0.00007661,0.00026068,-0.00078635,-0.0 3029078,-0.02791025,-0.03620493,-0.02119133,-0.01786814,-0.01116462,-0 .00177269,-0.00185948,-0.00036943,0.00019894,0.00010377,0.00016695,0.0 4544616,0.03869015,0.04307558,0.01349847,-0.01011167,0.01314922,-0.015 45488,-0.00452467,0.00358959,0.00001017,-0.00036445,-0.00011442,0.0005 7005,-0.00183621,-0.00096308,-0.02042998,0.02221055,-0.00432806,0.0017 7357,-0.00170583,-0.00020121,-0.00603794,0.01048688,-0.00906360,0.0038 0154,-0.01022371,-0.00970382,0.00116578,0.00101784,0.00044968,0.021105 86,0.00370417,-0.04955237,-0.00541688,0.00378280,-0.00194462,-0.001529 19,0.00149922,-0.00070322,-0.00002992,-0.00066183,0.00100409,-0.000525 26,0.01526553,-0.02021479,-0.00256009,-0.00026213,0.00053968,0.0008602 2,-0.01550545,-0.13932348,-0.07181788,-0.00422330,-0.01929592,-0.01805 346,0.00135026,0.00245342,0.00085390,-0.00494685,0.22703696,-0.0029992 5,0.00501875,-0.00037601,0.00825318,0.00472785,-0.00237070,0.00025862, 0.00074176,-0.00104814,-0.00035279,0.00075930,-0.00004394,0.01084274,- 0.01485083,0.00475613,-0.00119266,0.00112787,0.00044470,-0.01538847,-0 .06953298,-0.05546831,-0.00781331,-0.02694960,-0.01680937,0.00120682,0 .00073937,0.00058071,0.00718570,0.09821849,0.07033757||0.00000001,-0.0 0000003,0.,0.00000001,0.,0.00000001,0.,0.,0.,0.,0.,0.,0.00000005,-0.00 000005,-0.00000001,0.,0.,0.,-0.00000002,0.00000003,0.00000001,0.,0.,0. ,-0.00000004,0.00000001,0.,0.,0.00000004,0.|||@ IMAGINATION WILL OFTEN CARRY US TO WORLDS THAT NEVER WERE. BUT WITHOUT IT, WE GO NOWHERE. -- CARL SAGAN (COSMOS) Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 23 13:15:29 2018.