Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11248. 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 14-Nov-2017 ****************************************** %chk=H:\Uni 3\Comp\Exercise 1\Butadiene\Optimisation_Butadiene_PM6_withMOs.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=calcfc freq pm6 geom=connectivity gfprint integral=grid=ultrafin e pop=full ---------------------------------------------------------------------- 1/10=4,14=-1,18=20,19=15,26=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; 1/10=4,14=-1,18=20,19=15,26=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; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.96296 -0.01235 0. H -1.17073 1.0481 -0.00004 H -1.85773 -0.61818 -0.00006 C 0.26742 -0.52975 0.00011 H 0.42623 -1.61166 0.00019 C 1.48296 0.29481 0.00008 H 1.32433 1.3768 0.00019 C 2.71338 -0.22247 0.00001 H 3.60799 0.38355 -0.00003 H 2.92112 -1.28289 -0.0001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0806 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0806 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3347 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0935 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.4688 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.0935 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.3347 calculate D2E/DX2 analytically ! ! R8 R(8,9) 1.0806 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.0806 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.0162 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.8931 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 123.0907 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 121.1587 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 123.0413 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 115.8 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 115.8101 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 123.0467 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 121.1432 calculate D2E/DX2 analytically ! ! A10 A(6,8,9) 123.0836 calculate D2E/DX2 analytically ! ! A11 A(6,8,10) 123.8869 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 113.0296 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 179.9975 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -0.0049 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -0.0027 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 179.9949 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) 0.0134 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) -179.9914 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) -179.9889 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,8) 0.0063 calculate D2E/DX2 analytically ! ! D9 D(4,6,8,9) 179.999 calculate D2E/DX2 analytically ! ! D10 D(4,6,8,10) 0.0056 calculate D2E/DX2 analytically ! ! D11 D(7,6,8,9) -0.0061 calculate D2E/DX2 analytically ! ! D12 D(7,6,8,10) -179.9995 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.962963 -0.012346 0.000000 2 1 0 -1.170730 1.048096 -0.000042 3 1 0 -1.857731 -0.618183 -0.000057 4 6 0 0.267416 -0.529748 0.000107 5 1 0 0.426231 -1.611662 0.000186 6 6 0 1.482964 0.294813 0.000075 7 1 0 1.324334 1.376795 0.000187 8 6 0 2.713375 -0.222467 0.000014 9 1 0 3.607993 0.383552 -0.000026 10 1 0 2.921122 -1.282894 -0.000104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080604 0.000000 3 H 1.080578 1.802347 0.000000 4 C 1.334742 2.134913 2.126986 0.000000 5 H 2.118413 3.102353 2.490679 1.093508 0.000000 6 C 2.465138 2.758537 3.463207 1.468829 2.179755 7 H 2.676087 2.516622 3.755726 2.179904 3.120491 8 C 3.682338 4.086637 4.588202 2.465185 2.675984 9 H 4.588069 4.824709 5.556763 3.463174 3.755594 10 H 4.086613 4.709222 4.824860 2.758511 2.516460 6 7 8 9 10 6 C 0.000000 7 H 1.093549 0.000000 8 C 1.334725 2.118271 0.000000 9 H 2.126881 2.490307 1.080556 0.000000 10 H 2.134820 3.102205 1.080585 1.802452 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] 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 1.838162 0.105080 0.000044 2 1 0 2.045929 1.165522 0.000086 3 1 0 2.732930 -0.500757 0.000101 4 6 0 0.607783 -0.412322 -0.000063 5 1 0 0.448968 -1.494236 -0.000142 6 6 0 -0.607765 0.412239 -0.000031 7 1 0 -0.449135 1.494221 -0.000143 8 6 0 -1.838176 -0.105041 0.000030 9 1 0 -2.732794 0.500978 0.000070 10 1 0 -2.045923 -1.165468 0.000148 --------------------------------------------------------------------- Rotational constants (GHZ): 41.8229550 4.4385906 4.0127275 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 3.473622849331 0.198572351036 0.000083147950 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 3.866245765106 2.202517274340 0.000162516447 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 5.164489215353 -0.946293817347 0.000190862339 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 1.148543408768 -0.779175513390 -0.000119052746 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 0.848426362878 -2.823696644820 -0.000268341111 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 C6 Shell 6 SP 6 bf 12 - 15 -1.148509267731 0.779019170044 -0.000058581510 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 16 - 16 -0.848741821163 2.823668802884 -0.000270230837 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 C8 Shell 8 SP 6 bf 17 - 20 -3.473649179508 -0.198498147787 0.000056691784 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 H9 Shell 9 S 6 bf 21 - 21 -5.164232086579 0.946711950725 0.000132280829 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 -3.866234300757 -2.202414725203 0.000279679468 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0512314328 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= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.455489404749E-01 A.U. after 13 cycles NFock= 12 Conv=0.15D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 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=871888. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=2.37D-02 Max=1.04D-01 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=2.34D-03 Max=1.76D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=2.44D-04 Max=1.11D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=3.91D-05 Max=2.76D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=6.10D-06 Max=2.62D-05 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=7.51D-07 Max=3.07D-06 NDo= 33 LinEq1: Iter= 6 NonCon= 26 RMS=1.43D-07 Max=6.87D-07 NDo= 33 LinEq1: Iter= 7 NonCon= 4 RMS=1.38D-08 Max=6.82D-08 NDo= 33 LinEq1: Iter= 8 NonCon= 0 RMS=1.38D-09 Max=4.67D-09 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 8 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03287 -0.95393 -0.77797 -0.71713 -0.58524 Alpha occ. eigenvalues -- -0.57803 -0.49600 -0.48224 -0.43929 -0.43386 Alpha occ. eigenvalues -- -0.35202 Alpha virt. eigenvalues -- 0.00930 0.07330 0.16013 0.19178 0.20968 Alpha virt. eigenvalues -- 0.21262 0.21870 0.23051 0.23438 0.23457 Alpha virt. eigenvalues -- 0.23991 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03287 -0.95393 -0.77797 -0.71713 -0.58524 1 1 C 1S 0.35672 0.48813 0.39297 0.17143 0.07769 2 1PX -0.15037 -0.08371 0.21401 0.15165 0.47134 3 1PY -0.03956 -0.05533 0.02748 0.23921 -0.06004 4 1PZ -0.00001 -0.00001 0.00002 0.00002 0.00004 5 2 H 1S 0.13707 0.19004 0.22368 0.24126 0.06345 6 3 H 1S 0.11969 0.20639 0.27651 0.08074 0.32589 7 4 C 1S 0.51735 0.30215 -0.26649 -0.31687 -0.09951 8 1PX -0.01805 0.26657 0.29018 -0.00382 -0.21679 9 1PY 0.09289 0.03130 -0.02065 0.32721 -0.27686 10 1PZ 0.00001 0.00001 0.00002 0.00001 -0.00001 11 5 H 1S 0.19691 0.09840 -0.13047 -0.34355 0.15566 12 6 C 1S 0.51741 -0.30201 -0.26638 0.31700 0.09944 13 1PX 0.01798 0.26662 -0.29016 -0.00372 -0.21614 14 1PY -0.09290 0.03125 0.02079 0.32721 -0.27751 15 1PZ 0.00000 -0.00001 0.00002 -0.00002 0.00001 16 7 H 1S 0.19691 -0.09837 -0.13031 0.34361 -0.15602 17 8 C 1S 0.35682 -0.48807 0.39287 -0.17160 -0.07764 18 1PX 0.15039 -0.08368 -0.21395 0.15178 0.47128 19 1PY 0.03957 -0.05533 -0.02738 0.23925 -0.06114 20 1PZ 0.00000 0.00000 0.00002 -0.00002 -0.00003 21 9 H 1S 0.11974 -0.20638 0.27645 -0.08083 -0.32621 22 10 H 1S 0.13711 -0.19002 0.22357 -0.24138 -0.06272 6 7 8 9 10 O O O O O Eigenvalues -- -0.57803 -0.49600 -0.48224 -0.43929 -0.43386 1 1 C 1S 0.03379 0.05942 -0.00305 0.00000 -0.01475 2 1PX -0.00568 -0.43051 -0.05205 0.00014 -0.13347 3 1PY 0.43979 -0.05278 0.46817 -0.00029 0.29166 4 1PZ 0.00002 0.00000 -0.00001 0.44163 0.00043 5 2 H 1S 0.29800 -0.07932 0.33702 -0.00021 0.22022 6 3 H 1S -0.14640 -0.21546 -0.23227 0.00025 -0.23797 7 4 C 1S -0.03074 -0.03575 0.09398 0.00005 -0.04290 8 1PX -0.26241 0.38516 -0.13552 -0.00028 0.21241 9 1PY 0.30403 0.22323 -0.19548 0.00033 -0.39759 10 1PZ 0.00002 0.00009 -0.00005 0.55221 0.00052 11 5 H 1S -0.18219 -0.23733 0.21198 -0.00025 0.29455 12 6 C 1S -0.03091 -0.03558 -0.09406 0.00006 -0.04294 13 1PX 0.26292 -0.38496 -0.13615 0.00027 -0.21240 14 1PY -0.30333 -0.22295 -0.19593 -0.00035 0.39761 15 1PZ 0.00002 0.00010 -0.00001 0.55223 0.00055 16 7 H 1S -0.18179 -0.23698 -0.21244 -0.00028 0.29457 17 8 C 1S 0.03398 0.05939 0.00317 -0.00001 -0.01476 18 1PX 0.00455 0.43068 -0.05127 -0.00016 0.13341 19 1PY -0.43967 0.05191 0.46823 0.00035 -0.29163 20 1PZ 0.00004 0.00002 -0.00005 0.44166 0.00048 21 9 H 1S -0.14566 -0.21590 0.23191 0.00028 -0.23794 22 10 H 1S 0.29818 -0.07874 -0.33713 -0.00024 0.22019 11 12 13 14 15 O V V V V Eigenvalues -- -0.35202 0.00930 0.07330 0.16013 0.19178 1 1 C 1S 0.00000 0.00001 -0.00001 0.01035 0.11733 2 1PX -0.00006 -0.00005 -0.00002 0.10049 -0.27097 3 1PY -0.00001 -0.00002 -0.00001 -0.09652 -0.24158 4 1PZ 0.56546 0.55223 0.42456 0.00002 -0.00002 5 2 H 1S 0.00001 0.00000 -0.00001 0.10885 0.21054 6 3 H 1S -0.00001 0.00001 0.00001 -0.22029 -0.01274 7 4 C 1S -0.00001 0.00001 0.00001 -0.27092 -0.00054 8 1PX -0.00001 0.00001 0.00003 0.46461 -0.32725 9 1PY -0.00003 0.00004 0.00005 -0.35204 -0.28312 10 1PZ 0.42459 -0.44166 -0.56544 -0.00003 -0.00005 11 5 H 1S 0.00000 -0.00001 0.00002 -0.08346 -0.34997 12 6 C 1S -0.00001 -0.00002 0.00001 0.27100 0.00051 13 1PX -0.00002 -0.00003 0.00002 0.46458 -0.32734 14 1PY -0.00001 -0.00003 0.00005 -0.35198 -0.28333 15 1PZ -0.42456 -0.44163 0.56546 0.00000 0.00005 16 7 H 1S 0.00002 -0.00001 -0.00002 0.08338 0.35019 17 8 C 1S 0.00001 -0.00001 0.00002 -0.01038 -0.11732 18 1PX -0.00003 0.00004 -0.00002 0.10042 -0.27111 19 1PY -0.00004 0.00004 -0.00003 -0.09648 -0.24162 20 1PZ -0.56545 0.55221 -0.42459 0.00000 0.00002 21 9 H 1S -0.00001 0.00000 -0.00001 0.22024 0.01268 22 10 H 1S 0.00000 0.00001 0.00000 -0.10876 -0.21065 16 17 18 19 20 V V V V V Eigenvalues -- 0.20968 0.21262 0.21870 0.23051 0.23438 1 1 C 1S -0.03496 -0.25574 0.01883 -0.11694 -0.30469 2 1PX 0.08079 0.29911 -0.47055 -0.21146 -0.02126 3 1PY -0.34263 0.00296 -0.08363 0.34638 0.24687 4 1PZ 0.00000 0.00002 -0.00004 0.00000 0.00000 5 2 H 1S 0.37143 0.13482 0.12920 -0.19856 0.00961 6 3 H 1S -0.24138 -0.03534 0.29932 0.41118 0.34686 7 4 C 1S 0.14001 0.45556 -0.22874 -0.00232 0.28603 8 1PX -0.06985 0.09931 -0.29073 0.14239 0.18670 9 1PY -0.22039 -0.00059 -0.16451 -0.24388 -0.15376 10 1PZ -0.00002 0.00001 -0.00002 -0.00001 0.00000 11 5 H 1S -0.32562 -0.32908 -0.03009 -0.18498 -0.29487 12 6 C 1S 0.13947 -0.45549 -0.22903 0.00303 0.28932 13 1PX 0.06971 0.09896 0.29069 0.14204 -0.18363 14 1PY 0.22051 -0.00101 0.16439 -0.24338 0.15826 15 1PZ -0.00002 0.00001 -0.00001 0.00001 -0.00001 16 7 H 1S -0.32529 0.32944 -0.02975 0.18413 -0.30137 17 8 C 1S -0.03465 0.25556 0.01885 0.11627 -0.29252 18 1PX -0.08050 0.29891 0.47073 -0.21136 0.01588 19 1PY 0.34240 0.00247 0.08351 0.34595 -0.25360 20 1PZ -0.00002 -0.00001 -0.00003 -0.00001 0.00000 21 9 H 1S -0.24130 0.03556 0.29947 -0.41047 0.33858 22 10 H 1S 0.37103 -0.13520 0.12913 0.19869 -0.00516 21 22 V V Eigenvalues -- 0.23457 0.23991 1 1 C 1S 0.36009 -0.35029 2 1PX 0.16563 0.00141 3 1PY 0.17538 -0.17201 4 1PZ 0.00002 0.00000 5 2 H 1S -0.41714 0.36487 6 3 H 1S -0.26243 0.13932 7 4 C 1S 0.09787 -0.05073 8 1PX -0.09962 0.17156 9 1PY -0.11812 0.30150 10 1PZ -0.00002 0.00002 11 5 H 1S -0.18107 0.26914 12 6 C 1S -0.08792 -0.05056 13 1PX -0.10608 -0.17148 14 1PY -0.11286 -0.30143 15 1PZ 0.00003 0.00003 16 7 H 1S 0.17084 0.26893 17 8 C 1S -0.37049 -0.35020 18 1PX 0.16613 -0.00154 19 1PY 0.16692 0.17202 20 1PZ -0.00004 -0.00003 21 9 H 1S 0.27411 0.13916 22 10 H 1S 0.41744 0.36480 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12055 2 1PX 0.05715 1.05294 3 1PY 0.02403 -0.03726 1.13331 4 1PZ 0.00000 0.00000 0.00000 1.02957 5 2 H 1S 0.55386 0.12674 0.80273 0.00004 0.84868 6 3 H 1S 0.55546 0.65438 -0.47994 0.00003 0.00083 7 4 C 1S 0.32488 -0.47735 -0.18897 -0.00005 0.00372 8 1PX 0.46304 -0.49177 -0.26237 -0.00009 -0.01846 9 1PY 0.20976 -0.27294 0.00674 -0.00009 -0.01021 10 1PZ 0.00004 -0.00011 -0.00005 0.96793 0.00000 11 5 H 1S -0.01010 0.01671 0.01842 0.00001 0.08868 12 6 C 1S -0.01541 0.02307 -0.01899 0.00000 -0.02163 13 1PX -0.01068 0.02022 -0.00219 0.00001 -0.02032 14 1PY -0.00788 -0.02109 0.00012 0.00001 0.01602 15 1PZ 0.00000 -0.00001 0.00000 0.00762 0.00000 16 7 H 1S -0.01224 0.00821 0.00930 0.00002 0.02009 17 8 C 1S 0.02574 -0.03059 -0.00743 0.00000 0.00188 18 1PX 0.03059 -0.03365 -0.01003 -0.00003 0.00534 19 1PY 0.00743 -0.01002 -0.00061 -0.00002 0.00214 20 1PZ -0.00001 0.00003 0.00001 -0.24937 0.00000 21 9 H 1S -0.00708 0.01177 0.00208 0.00000 -0.00339 22 10 H 1S 0.00188 -0.00534 -0.00214 0.00000 0.00089 6 7 8 9 10 6 3 H 1S 0.84908 7 4 C 1S -0.01367 1.10634 8 1PX -0.00301 -0.02178 0.96659 9 1PY -0.00906 -0.06351 0.01538 1.06461 10 1PZ 0.00000 -0.00001 0.00000 0.00000 0.97043 11 5 H 1S -0.02147 0.56223 -0.11476 -0.79672 -0.00005 12 6 C 1S 0.05639 0.26460 -0.38377 0.27684 0.00001 13 1PX 0.06566 0.38374 -0.42101 0.35939 0.00001 14 1PY -0.03922 -0.27680 0.35937 -0.17191 0.00000 15 1PZ 0.00000 -0.00001 0.00001 -0.00001 0.24937 16 7 H 1S 0.00210 -0.01003 0.02541 -0.02046 -0.00001 17 8 C 1S -0.00708 -0.01541 0.01068 0.00789 0.00000 18 1PX -0.01177 -0.02307 0.02023 -0.02109 0.00000 19 1PY -0.00208 0.01899 -0.00219 0.00012 0.00000 20 1PZ 0.00000 0.00000 0.00000 -0.00001 0.00762 21 9 H 1S 0.01188 0.05639 -0.06565 0.03922 0.00000 22 10 H 1S -0.00339 -0.02162 0.02031 -0.01602 0.00000 11 12 13 14 15 11 5 H 1S 0.85789 12 6 C 1S -0.01003 1.10635 13 1PX -0.02540 0.02180 0.96661 14 1PY 0.02044 0.06350 0.01538 1.06462 15 1PZ -0.00001 0.00001 -0.00001 -0.00001 0.97043 16 7 H 1S 0.06972 0.56219 0.11472 0.79674 -0.00007 17 8 C 1S -0.01224 0.32486 -0.46303 -0.20975 0.00000 18 1PX -0.00821 0.47738 -0.49182 -0.27293 0.00008 19 1PY -0.00930 0.18892 -0.26232 0.00676 0.00007 20 1PZ 0.00002 0.00000 0.00008 0.00007 0.96793 21 9 H 1S 0.00210 -0.01366 0.00300 0.00905 0.00001 22 10 H 1S 0.02009 0.00373 0.01845 0.01021 0.00001 16 17 18 19 20 16 7 H 1S 0.85789 17 8 C 1S -0.01009 1.12054 18 1PX -0.01670 -0.05717 1.05295 19 1PY -0.01840 -0.02403 -0.03724 1.13330 20 1PZ 0.00000 -0.00001 0.00000 -0.00001 1.02958 21 9 H 1S -0.02147 0.55548 -0.65431 0.48002 0.00002 22 10 H 1S 0.08868 0.55386 -0.12681 -0.80271 0.00007 21 22 21 9 H 1S 0.84908 22 10 H 1S 0.00080 0.84868 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12055 2 1PX 0.00000 1.05294 3 1PY 0.00000 0.00000 1.13331 4 1PZ 0.00000 0.00000 0.00000 1.02957 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.84868 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.84908 7 4 C 1S 0.00000 1.10634 8 1PX 0.00000 0.00000 0.96659 9 1PY 0.00000 0.00000 0.00000 1.06461 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.97043 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.85789 12 6 C 1S 0.00000 1.10635 13 1PX 0.00000 0.00000 0.96661 14 1PY 0.00000 0.00000 0.00000 1.06462 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.97043 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.85789 17 8 C 1S 0.00000 1.12054 18 1PX 0.00000 0.00000 1.05295 19 1PY 0.00000 0.00000 0.00000 1.13330 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.02958 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 21 9 H 1S 0.84908 22 10 H 1S 0.00000 0.84868 Gross orbital populations: 1 1 1 C 1S 1.12055 2 1PX 1.05294 3 1PY 1.13331 4 1PZ 1.02957 5 2 H 1S 0.84868 6 3 H 1S 0.84908 7 4 C 1S 1.10634 8 1PX 0.96659 9 1PY 1.06461 10 1PZ 0.97043 11 5 H 1S 0.85789 12 6 C 1S 1.10635 13 1PX 0.96661 14 1PY 1.06462 15 1PZ 0.97043 16 7 H 1S 0.85789 17 8 C 1S 1.12054 18 1PX 1.05295 19 1PY 1.13330 20 1PZ 1.02958 21 9 H 1S 0.84908 22 10 H 1S 0.84868 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.336367 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.848681 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.849080 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.107960 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.857890 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.108000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.857892 0.000000 0.000000 0.000000 8 C 0.000000 4.336370 0.000000 0.000000 9 H 0.000000 0.000000 0.849079 0.000000 10 H 0.000000 0.000000 0.000000 0.848682 Mulliken charges: 1 1 C -0.336367 2 H 0.151319 3 H 0.150920 4 C -0.107960 5 H 0.142110 6 C -0.108000 7 H 0.142108 8 C -0.336370 9 H 0.150921 10 H 0.151318 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034128 4 C 0.034150 6 C 0.034109 8 C -0.034131 APT charges: 1 1 C -0.336367 2 H 0.151319 3 H 0.150920 4 C -0.107960 5 H 0.142110 6 C -0.108000 7 H 0.142108 8 C -0.336370 9 H 0.150921 10 H 0.151318 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.034128 4 C 0.034150 6 C 0.034109 8 C -0.034131 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0001 Z= 0.0001 Tot= 0.0002 N-N= 7.005123143284D+01 E-N=-1.132124396517D+02 KE=-1.310177769120D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.032873 -1.012102 2 O -0.953931 -0.926122 3 O -0.777966 -0.766039 4 O -0.717129 -0.705599 5 O -0.585242 -0.533369 6 O -0.578026 -0.533455 7 O -0.496002 -0.437109 8 O -0.482239 -0.473253 9 O -0.439286 -0.401656 10 O -0.433861 -0.427391 11 O -0.352018 -0.334793 12 V 0.009300 -0.244756 13 V 0.073298 -0.205369 14 V 0.160125 -0.167086 15 V 0.191783 -0.168258 16 V 0.209682 -0.212489 17 V 0.212619 -0.200402 18 V 0.218702 -0.133419 19 V 0.230505 -0.175670 20 V 0.234383 -0.191556 21 V 0.234572 -0.210875 22 V 0.239910 -0.186769 Total kinetic energy from orbitals=-1.310177769120D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 48.580 9.942 19.203 0.001 0.000 4.295 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 0.000007529 -0.000013608 0.000000591 2 1 -0.000001014 -0.000006409 -0.000001359 3 1 0.000008224 0.000005789 0.000001840 4 6 0.000007141 -0.000004647 -0.000004854 5 1 -0.000023083 0.000003864 -0.000000328 6 6 -0.000020042 0.000055640 0.000010842 7 1 -0.000000627 -0.000022134 -0.000002436 8 6 -0.000008202 -0.000004791 -0.000009227 9 1 0.000010843 -0.000012676 0.000002341 10 1 0.000019231 -0.000001027 0.000002590 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055640 RMS 0.000014122 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027331 RMS 0.000011044 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00061 0.01871 0.02067 0.02582 0.02747 Eigenvalues --- 0.04622 0.04721 0.08593 0.08596 0.10539 Eigenvalues --- 0.10694 0.11290 0.11423 0.14118 0.14601 Eigenvalues --- 0.26862 0.26901 0.27639 0.27671 0.28119 Eigenvalues --- 0.28167 0.42945 0.77464 0.78541 RFO step: Lambda=-2.51523533D-08 EMin= 6.07828058D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013429 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04205 -0.00001 0.00000 -0.00002 -0.00002 2.04202 R2 2.04200 -0.00001 0.00000 -0.00003 -0.00003 2.04196 R3 2.52230 -0.00002 0.00000 -0.00001 -0.00001 2.52229 R4 2.06643 -0.00001 0.00000 -0.00002 -0.00002 2.06641 R5 2.77568 0.00001 0.00000 0.00002 0.00002 2.77570 R6 2.06651 -0.00002 0.00000 -0.00010 -0.00010 2.06641 R7 2.52226 0.00003 0.00000 0.00002 0.00002 2.52229 R8 2.04195 0.00000 0.00000 0.00001 0.00001 2.04196 R9 2.04201 0.00000 0.00000 0.00001 0.00001 2.04202 A1 1.97251 0.00000 0.00000 -0.00003 -0.00003 1.97247 A2 2.16234 0.00000 0.00000 0.00004 0.00004 2.16238 A3 2.14834 0.00000 0.00000 0.00000 0.00000 2.14833 A4 2.11462 -0.00002 0.00000 -0.00019 -0.00019 2.11443 A5 2.14748 0.00000 0.00000 0.00000 0.00000 2.14748 A6 2.02109 0.00002 0.00000 0.00019 0.00019 2.02128 A7 2.02127 0.00000 0.00000 0.00001 0.00001 2.02128 A8 2.14757 -0.00001 0.00000 -0.00009 -0.00009 2.14748 A9 2.11435 0.00001 0.00000 0.00008 0.00008 2.11443 A10 2.14821 0.00001 0.00000 0.00012 0.00012 2.14833 A11 2.16223 0.00001 0.00000 0.00014 0.00014 2.16238 A12 1.97274 -0.00002 0.00000 -0.00026 -0.00026 1.97247 D1 3.14155 0.00000 0.00000 0.00004 0.00004 3.14159 D2 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D3 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D4 3.14150 0.00000 0.00000 0.00009 0.00009 3.14159 D5 0.00023 0.00000 0.00000 -0.00023 -0.00023 0.00000 D6 -3.14144 0.00000 0.00000 -0.00015 -0.00015 -3.14159 D7 -3.14140 0.00000 0.00000 -0.00019 -0.00019 -3.14159 D8 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D9 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D10 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D11 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D12 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000312 0.001800 YES RMS Displacement 0.000134 0.001200 YES Predicted change in Energy=-1.257618D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0806 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0806 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3347 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0935 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4688 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0935 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3347 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0806 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0806 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.0162 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.8931 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.0907 -DE/DX = 0.0 ! ! A4 A(1,4,5) 121.1587 -DE/DX = 0.0 ! ! A5 A(1,4,6) 123.0413 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.8 -DE/DX = 0.0 ! ! A7 A(4,6,7) 115.8101 -DE/DX = 0.0 ! ! A8 A(4,6,8) 123.0467 -DE/DX = 0.0 ! ! A9 A(7,6,8) 121.1432 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.0836 -DE/DX = 0.0 ! ! A11 A(6,8,10) 123.8869 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.0296 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.9975 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.0049 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.0027 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.9949 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 0.0134 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -179.9914 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) -179.9889 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 0.0063 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) 179.999 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) 0.0056 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) -0.0061 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) -179.9995 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.962963 -0.012346 0.000000 2 1 0 -1.170730 1.048096 -0.000042 3 1 0 -1.857731 -0.618183 -0.000057 4 6 0 0.267416 -0.529748 0.000107 5 1 0 0.426231 -1.611662 0.000186 6 6 0 1.482964 0.294813 0.000075 7 1 0 1.324334 1.376795 0.000187 8 6 0 2.713375 -0.222467 0.000014 9 1 0 3.607993 0.383552 -0.000026 10 1 0 2.921122 -1.282894 -0.000104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080604 0.000000 3 H 1.080578 1.802347 0.000000 4 C 1.334742 2.134913 2.126986 0.000000 5 H 2.118413 3.102353 2.490679 1.093508 0.000000 6 C 2.465138 2.758537 3.463207 1.468829 2.179755 7 H 2.676087 2.516622 3.755726 2.179904 3.120491 8 C 3.682338 4.086637 4.588202 2.465185 2.675984 9 H 4.588069 4.824709 5.556763 3.463174 3.755594 10 H 4.086613 4.709222 4.824860 2.758511 2.516460 6 7 8 9 10 6 C 0.000000 7 H 1.093549 0.000000 8 C 1.334725 2.118271 0.000000 9 H 2.126881 2.490307 1.080556 0.000000 10 H 2.134820 3.102205 1.080585 1.802452 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] 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 1.838162 0.105080 0.000044 2 1 0 2.045929 1.165522 0.000086 3 1 0 2.732930 -0.500757 0.000101 4 6 0 0.607783 -0.412322 -0.000063 5 1 0 0.448968 -1.494236 -0.000142 6 6 0 -0.607765 0.412239 -0.000031 7 1 0 -0.449135 1.494221 -0.000143 8 6 0 -1.838176 -0.105041 0.000030 9 1 0 -2.732794 0.500978 0.000070 10 1 0 -2.045923 -1.165468 0.000148 --------------------------------------------------------------------- Rotational constants (GHZ): 41.8229550 4.4385906 4.0127275 1|1| IMPERIAL COLLEGE-CHWS-272|FOpt|RPM6|ZDO|C4H6|RW1515|14-Nov-2017|0 ||# opt=calcfc freq pm6 geom=connectivity gfprint integral=grid=ultraf ine pop=full||Title Card Required||0,1|C,-0.96296295,-0.01234568,0.|H, -1.17072995,1.04809632,-0.000042|H,-1.85773095,-0.61818268,-0.000057|C ,0.26741605,-0.52974768,0.000107|H,0.42623105,-1.61166168,0.000186|C,1 .48296405,0.29481332,0.000075|H,1.32433405,1.37679532,0.000187|C,2.713 37505,-0.22246668,0.000014|H,3.60799305,0.38355232,-0.000026|H,2.92112 205,-1.28289368,-0.000104||Version=EM64W-G09RevD.01|State=1-A|HF=0.045 5489|RMSD=1.527e-009|RMSF=1.412e-005|Dipole=-0.0000484,0.0000557,-0.00 00232|Polar=0.,0.,0.,0.,0.,0.|PG=C01 [X(C4H6)]||@ IF AT FIRST YOU DON'T SUCCEED, TRY LOOKING IN THE WASTEBASKET FOR THE DIRECTIONS. Job cpu time: 0 days 0 hours 0 minutes 34.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 13:01:04 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Uni 3\Comp\Exercise 1\Butadiene\Optimisation_Butadiene_PM6_withMOs.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.96296295,-0.01234568,0. H,0,-1.17072995,1.04809632,-0.000042 H,0,-1.85773095,-0.61818268,-0.000057 C,0,0.26741605,-0.52974768,0.000107 H,0,0.42623105,-1.61166168,0.000186 C,0,1.48296405,0.29481332,0.000075 H,0,1.32433405,1.37679532,0.000187 C,0,2.71337505,-0.22246668,0.000014 H,0,3.60799305,0.38355232,-0.000026 H,0,2.92112205,-1.28289368,-0.000104 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0806 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0806 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3347 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0935 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.4688 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.0935 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.3347 calculate D2E/DX2 analytically ! ! R8 R(8,9) 1.0806 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.0806 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.0162 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.8931 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 123.0907 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 121.1587 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 123.0413 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 115.8 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 115.8101 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 123.0467 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 121.1432 calculate D2E/DX2 analytically ! ! A10 A(6,8,9) 123.0836 calculate D2E/DX2 analytically ! ! A11 A(6,8,10) 123.8869 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 113.0296 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 179.9975 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -0.0049 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -0.0027 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 179.9949 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) 0.0134 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) -179.9914 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) -179.9889 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,8) 0.0063 calculate D2E/DX2 analytically ! ! D9 D(4,6,8,9) 179.999 calculate D2E/DX2 analytically ! ! D10 D(4,6,8,10) 0.0056 calculate D2E/DX2 analytically ! ! D11 D(7,6,8,9) -0.0061 calculate D2E/DX2 analytically ! ! D12 D(7,6,8,10) -179.9995 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.962963 -0.012346 0.000000 2 1 0 -1.170730 1.048096 -0.000042 3 1 0 -1.857731 -0.618183 -0.000057 4 6 0 0.267416 -0.529748 0.000107 5 1 0 0.426231 -1.611662 0.000186 6 6 0 1.482964 0.294813 0.000075 7 1 0 1.324334 1.376795 0.000187 8 6 0 2.713375 -0.222467 0.000014 9 1 0 3.607993 0.383552 -0.000026 10 1 0 2.921122 -1.282894 -0.000104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080604 0.000000 3 H 1.080578 1.802347 0.000000 4 C 1.334742 2.134913 2.126986 0.000000 5 H 2.118413 3.102353 2.490679 1.093508 0.000000 6 C 2.465138 2.758537 3.463207 1.468829 2.179755 7 H 2.676087 2.516622 3.755726 2.179904 3.120491 8 C 3.682338 4.086637 4.588202 2.465185 2.675984 9 H 4.588069 4.824709 5.556763 3.463174 3.755594 10 H 4.086613 4.709222 4.824860 2.758511 2.516460 6 7 8 9 10 6 C 0.000000 7 H 1.093549 0.000000 8 C 1.334725 2.118271 0.000000 9 H 2.126881 2.490307 1.080556 0.000000 10 H 2.134820 3.102205 1.080585 1.802452 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] 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 1.838162 0.105080 0.000044 2 1 0 2.045929 1.165522 0.000086 3 1 0 2.732930 -0.500757 0.000101 4 6 0 0.607783 -0.412322 -0.000063 5 1 0 0.448968 -1.494236 -0.000142 6 6 0 -0.607765 0.412239 -0.000031 7 1 0 -0.449135 1.494221 -0.000143 8 6 0 -1.838176 -0.105041 0.000030 9 1 0 -2.732794 0.500978 0.000070 10 1 0 -2.045923 -1.165468 0.000148 --------------------------------------------------------------------- Rotational constants (GHZ): 41.8229550 4.4385906 4.0127275 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 3.473622849331 0.198572351036 0.000083147950 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 3.866245765106 2.202517274340 0.000162516447 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 5.164489215353 -0.946293817347 0.000190862339 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 1.148543408768 -0.779175513390 -0.000119052746 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 0.848426362878 -2.823696644820 -0.000268341111 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 C6 Shell 6 SP 6 bf 12 - 15 -1.148509267731 0.779019170044 -0.000058581510 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 16 - 16 -0.848741821163 2.823668802884 -0.000270230837 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 C8 Shell 8 SP 6 bf 17 - 20 -3.473649179508 -0.198498147787 0.000056691784 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 H9 Shell 9 S 6 bf 21 - 21 -5.164232086579 0.946711950725 0.000132280829 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 -3.866234300757 -2.202414725203 0.000279679468 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0512314328 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= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 1\Butadiene\Optimisation_Butadiene_PM6_withMOs.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=887893. 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) = 0.455489404748E-01 A.U. after 2 cycles NFock= 1 Conv=0.29D-09 -V/T= 1.0035 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 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=871888. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 33 RMS=4.90D-01 Max=4.81D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=6.06D-02 Max=3.49D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=1.10D-02 Max=4.79D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=1.10D-03 Max=6.04D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=9.14D-05 Max=4.20D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=1.05D-05 Max=5.48D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 29 RMS=8.48D-07 Max=5.49D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 6 RMS=9.07D-08 Max=4.17D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 0 RMS=8.46D-09 Max=3.87D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 36.56 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03287 -0.95393 -0.77797 -0.71713 -0.58524 Alpha occ. eigenvalues -- -0.57803 -0.49600 -0.48224 -0.43929 -0.43386 Alpha occ. eigenvalues -- -0.35202 Alpha virt. eigenvalues -- 0.00930 0.07330 0.16013 0.19178 0.20968 Alpha virt. eigenvalues -- 0.21262 0.21870 0.23051 0.23438 0.23457 Alpha virt. eigenvalues -- 0.23991 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03287 -0.95393 -0.77797 -0.71713 -0.58524 1 1 C 1S 0.35672 0.48813 0.39297 0.17143 0.07769 2 1PX -0.15037 -0.08371 0.21401 0.15165 0.47134 3 1PY -0.03956 -0.05533 0.02748 0.23921 -0.06004 4 1PZ -0.00001 -0.00001 0.00002 0.00002 0.00004 5 2 H 1S 0.13707 0.19004 0.22368 0.24126 0.06345 6 3 H 1S 0.11969 0.20639 0.27651 0.08074 0.32589 7 4 C 1S 0.51735 0.30215 -0.26649 -0.31687 -0.09951 8 1PX -0.01805 0.26657 0.29018 -0.00382 -0.21679 9 1PY 0.09289 0.03130 -0.02065 0.32721 -0.27686 10 1PZ 0.00001 0.00001 0.00002 0.00001 -0.00001 11 5 H 1S 0.19691 0.09840 -0.13047 -0.34355 0.15566 12 6 C 1S 0.51741 -0.30201 -0.26638 0.31700 0.09944 13 1PX 0.01798 0.26662 -0.29016 -0.00372 -0.21614 14 1PY -0.09290 0.03125 0.02079 0.32721 -0.27751 15 1PZ 0.00000 -0.00001 0.00002 -0.00002 0.00001 16 7 H 1S 0.19691 -0.09837 -0.13031 0.34361 -0.15602 17 8 C 1S 0.35682 -0.48807 0.39287 -0.17160 -0.07764 18 1PX 0.15039 -0.08368 -0.21395 0.15178 0.47128 19 1PY 0.03957 -0.05533 -0.02738 0.23925 -0.06114 20 1PZ 0.00000 0.00000 0.00002 -0.00002 -0.00003 21 9 H 1S 0.11974 -0.20638 0.27645 -0.08083 -0.32621 22 10 H 1S 0.13711 -0.19002 0.22357 -0.24138 -0.06272 6 7 8 9 10 O O O O O Eigenvalues -- -0.57803 -0.49600 -0.48224 -0.43929 -0.43386 1 1 C 1S 0.03379 0.05942 -0.00305 0.00000 -0.01475 2 1PX -0.00568 -0.43051 -0.05205 0.00014 -0.13347 3 1PY 0.43979 -0.05278 0.46817 -0.00029 0.29166 4 1PZ 0.00002 0.00000 -0.00001 0.44163 0.00043 5 2 H 1S 0.29800 -0.07932 0.33702 -0.00021 0.22022 6 3 H 1S -0.14640 -0.21546 -0.23227 0.00025 -0.23797 7 4 C 1S -0.03074 -0.03575 0.09398 0.00005 -0.04290 8 1PX -0.26241 0.38516 -0.13552 -0.00028 0.21241 9 1PY 0.30403 0.22323 -0.19548 0.00033 -0.39759 10 1PZ 0.00002 0.00009 -0.00005 0.55221 0.00052 11 5 H 1S -0.18219 -0.23733 0.21198 -0.00025 0.29455 12 6 C 1S -0.03091 -0.03558 -0.09406 0.00006 -0.04294 13 1PX 0.26292 -0.38496 -0.13615 0.00027 -0.21240 14 1PY -0.30333 -0.22295 -0.19593 -0.00035 0.39761 15 1PZ 0.00002 0.00010 -0.00001 0.55223 0.00055 16 7 H 1S -0.18179 -0.23698 -0.21244 -0.00028 0.29457 17 8 C 1S 0.03398 0.05939 0.00317 -0.00001 -0.01476 18 1PX 0.00455 0.43068 -0.05127 -0.00016 0.13341 19 1PY -0.43967 0.05191 0.46823 0.00035 -0.29163 20 1PZ 0.00004 0.00002 -0.00005 0.44166 0.00048 21 9 H 1S -0.14566 -0.21590 0.23191 0.00028 -0.23794 22 10 H 1S 0.29818 -0.07874 -0.33713 -0.00024 0.22019 11 12 13 14 15 O V V V V Eigenvalues -- -0.35202 0.00930 0.07330 0.16013 0.19178 1 1 C 1S 0.00000 0.00001 -0.00001 0.01035 0.11733 2 1PX -0.00006 -0.00005 -0.00002 0.10049 -0.27097 3 1PY -0.00001 -0.00002 -0.00001 -0.09652 -0.24158 4 1PZ 0.56546 0.55223 0.42456 0.00002 -0.00002 5 2 H 1S 0.00001 0.00000 -0.00001 0.10885 0.21054 6 3 H 1S -0.00001 0.00001 0.00001 -0.22029 -0.01274 7 4 C 1S -0.00001 0.00001 0.00001 -0.27092 -0.00054 8 1PX -0.00001 0.00001 0.00003 0.46461 -0.32725 9 1PY -0.00003 0.00004 0.00005 -0.35204 -0.28312 10 1PZ 0.42459 -0.44166 -0.56544 -0.00003 -0.00005 11 5 H 1S 0.00000 -0.00001 0.00002 -0.08346 -0.34997 12 6 C 1S -0.00001 -0.00002 0.00001 0.27100 0.00051 13 1PX -0.00002 -0.00003 0.00002 0.46458 -0.32734 14 1PY -0.00001 -0.00003 0.00005 -0.35198 -0.28333 15 1PZ -0.42456 -0.44163 0.56546 0.00000 0.00005 16 7 H 1S 0.00002 -0.00001 -0.00002 0.08338 0.35019 17 8 C 1S 0.00001 -0.00001 0.00002 -0.01038 -0.11732 18 1PX -0.00003 0.00004 -0.00002 0.10042 -0.27111 19 1PY -0.00004 0.00004 -0.00003 -0.09648 -0.24162 20 1PZ -0.56545 0.55221 -0.42459 0.00000 0.00002 21 9 H 1S -0.00001 0.00000 -0.00001 0.22024 0.01268 22 10 H 1S 0.00000 0.00001 0.00000 -0.10876 -0.21065 16 17 18 19 20 V V V V V Eigenvalues -- 0.20968 0.21262 0.21870 0.23051 0.23438 1 1 C 1S -0.03496 -0.25574 0.01883 -0.11694 -0.30469 2 1PX 0.08079 0.29911 -0.47055 -0.21146 -0.02126 3 1PY -0.34263 0.00296 -0.08363 0.34638 0.24687 4 1PZ 0.00000 0.00002 -0.00004 0.00000 0.00000 5 2 H 1S 0.37143 0.13482 0.12920 -0.19856 0.00961 6 3 H 1S -0.24138 -0.03534 0.29932 0.41118 0.34686 7 4 C 1S 0.14001 0.45556 -0.22874 -0.00232 0.28603 8 1PX -0.06985 0.09931 -0.29073 0.14239 0.18670 9 1PY -0.22039 -0.00059 -0.16451 -0.24388 -0.15376 10 1PZ -0.00002 0.00001 -0.00002 -0.00001 0.00000 11 5 H 1S -0.32562 -0.32908 -0.03009 -0.18498 -0.29487 12 6 C 1S 0.13947 -0.45549 -0.22903 0.00303 0.28932 13 1PX 0.06971 0.09896 0.29069 0.14204 -0.18363 14 1PY 0.22051 -0.00101 0.16439 -0.24338 0.15826 15 1PZ -0.00002 0.00001 -0.00001 0.00001 -0.00001 16 7 H 1S -0.32529 0.32944 -0.02975 0.18413 -0.30137 17 8 C 1S -0.03465 0.25556 0.01885 0.11627 -0.29252 18 1PX -0.08050 0.29891 0.47073 -0.21136 0.01588 19 1PY 0.34240 0.00247 0.08351 0.34595 -0.25360 20 1PZ -0.00002 -0.00001 -0.00003 -0.00001 0.00000 21 9 H 1S -0.24130 0.03556 0.29947 -0.41047 0.33858 22 10 H 1S 0.37103 -0.13520 0.12913 0.19869 -0.00516 21 22 V V Eigenvalues -- 0.23457 0.23991 1 1 C 1S 0.36009 -0.35029 2 1PX 0.16563 0.00141 3 1PY 0.17538 -0.17201 4 1PZ 0.00002 0.00000 5 2 H 1S -0.41714 0.36487 6 3 H 1S -0.26244 0.13932 7 4 C 1S 0.09787 -0.05073 8 1PX -0.09962 0.17156 9 1PY -0.11812 0.30150 10 1PZ -0.00002 0.00002 11 5 H 1S -0.18106 0.26914 12 6 C 1S -0.08792 -0.05056 13 1PX -0.10608 -0.17148 14 1PY -0.11286 -0.30143 15 1PZ 0.00003 0.00003 16 7 H 1S 0.17084 0.26893 17 8 C 1S -0.37049 -0.35020 18 1PX 0.16613 -0.00154 19 1PY 0.16692 0.17202 20 1PZ -0.00004 -0.00003 21 9 H 1S 0.27411 0.13916 22 10 H 1S 0.41744 0.36480 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12055 2 1PX 0.05715 1.05294 3 1PY 0.02403 -0.03726 1.13331 4 1PZ 0.00000 0.00000 0.00000 1.02957 5 2 H 1S 0.55386 0.12674 0.80273 0.00004 0.84868 6 3 H 1S 0.55546 0.65438 -0.47994 0.00003 0.00083 7 4 C 1S 0.32488 -0.47735 -0.18897 -0.00005 0.00372 8 1PX 0.46304 -0.49177 -0.26237 -0.00009 -0.01846 9 1PY 0.20976 -0.27294 0.00674 -0.00009 -0.01021 10 1PZ 0.00004 -0.00011 -0.00005 0.96793 0.00000 11 5 H 1S -0.01010 0.01671 0.01842 0.00001 0.08868 12 6 C 1S -0.01541 0.02307 -0.01899 0.00000 -0.02163 13 1PX -0.01068 0.02022 -0.00219 0.00001 -0.02032 14 1PY -0.00788 -0.02109 0.00012 0.00001 0.01602 15 1PZ 0.00000 -0.00001 0.00000 0.00762 0.00000 16 7 H 1S -0.01224 0.00821 0.00930 0.00002 0.02009 17 8 C 1S 0.02574 -0.03059 -0.00743 0.00000 0.00188 18 1PX 0.03059 -0.03365 -0.01003 -0.00003 0.00534 19 1PY 0.00743 -0.01002 -0.00061 -0.00002 0.00214 20 1PZ -0.00001 0.00003 0.00001 -0.24937 0.00000 21 9 H 1S -0.00708 0.01177 0.00208 0.00000 -0.00339 22 10 H 1S 0.00188 -0.00534 -0.00214 0.00000 0.00089 6 7 8 9 10 6 3 H 1S 0.84908 7 4 C 1S -0.01367 1.10634 8 1PX -0.00301 -0.02178 0.96659 9 1PY -0.00906 -0.06351 0.01538 1.06461 10 1PZ 0.00000 -0.00001 0.00000 0.00000 0.97043 11 5 H 1S -0.02147 0.56223 -0.11476 -0.79672 -0.00005 12 6 C 1S 0.05639 0.26460 -0.38377 0.27684 0.00001 13 1PX 0.06566 0.38374 -0.42101 0.35939 0.00001 14 1PY -0.03922 -0.27680 0.35937 -0.17191 0.00000 15 1PZ 0.00000 -0.00001 0.00001 -0.00001 0.24937 16 7 H 1S 0.00210 -0.01003 0.02541 -0.02046 -0.00001 17 8 C 1S -0.00708 -0.01541 0.01068 0.00789 0.00000 18 1PX -0.01177 -0.02307 0.02023 -0.02109 0.00000 19 1PY -0.00208 0.01899 -0.00219 0.00012 0.00000 20 1PZ 0.00000 0.00000 0.00000 -0.00001 0.00762 21 9 H 1S 0.01188 0.05639 -0.06565 0.03922 0.00000 22 10 H 1S -0.00339 -0.02162 0.02031 -0.01602 0.00000 11 12 13 14 15 11 5 H 1S 0.85789 12 6 C 1S -0.01003 1.10635 13 1PX -0.02540 0.02180 0.96661 14 1PY 0.02044 0.06350 0.01538 1.06462 15 1PZ -0.00001 0.00001 -0.00001 -0.00001 0.97043 16 7 H 1S 0.06972 0.56219 0.11472 0.79674 -0.00007 17 8 C 1S -0.01224 0.32486 -0.46303 -0.20975 0.00000 18 1PX -0.00821 0.47738 -0.49182 -0.27293 0.00008 19 1PY -0.00930 0.18892 -0.26232 0.00676 0.00007 20 1PZ 0.00002 0.00000 0.00008 0.00007 0.96793 21 9 H 1S 0.00210 -0.01366 0.00300 0.00905 0.00001 22 10 H 1S 0.02009 0.00373 0.01845 0.01021 0.00001 16 17 18 19 20 16 7 H 1S 0.85789 17 8 C 1S -0.01009 1.12054 18 1PX -0.01670 -0.05717 1.05295 19 1PY -0.01840 -0.02403 -0.03724 1.13330 20 1PZ 0.00000 -0.00001 0.00000 -0.00001 1.02958 21 9 H 1S -0.02147 0.55548 -0.65431 0.48002 0.00002 22 10 H 1S 0.08868 0.55386 -0.12681 -0.80271 0.00007 21 22 21 9 H 1S 0.84908 22 10 H 1S 0.00080 0.84868 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12055 2 1PX 0.00000 1.05294 3 1PY 0.00000 0.00000 1.13331 4 1PZ 0.00000 0.00000 0.00000 1.02957 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.84868 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.84908 7 4 C 1S 0.00000 1.10634 8 1PX 0.00000 0.00000 0.96659 9 1PY 0.00000 0.00000 0.00000 1.06461 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.97043 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.85789 12 6 C 1S 0.00000 1.10635 13 1PX 0.00000 0.00000 0.96661 14 1PY 0.00000 0.00000 0.00000 1.06462 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.97043 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.85789 17 8 C 1S 0.00000 1.12054 18 1PX 0.00000 0.00000 1.05295 19 1PY 0.00000 0.00000 0.00000 1.13330 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.02958 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 21 9 H 1S 0.84908 22 10 H 1S 0.00000 0.84868 Gross orbital populations: 1 1 1 C 1S 1.12055 2 1PX 1.05294 3 1PY 1.13331 4 1PZ 1.02957 5 2 H 1S 0.84868 6 3 H 1S 0.84908 7 4 C 1S 1.10634 8 1PX 0.96659 9 1PY 1.06461 10 1PZ 0.97043 11 5 H 1S 0.85789 12 6 C 1S 1.10635 13 1PX 0.96661 14 1PY 1.06462 15 1PZ 0.97043 16 7 H 1S 0.85789 17 8 C 1S 1.12054 18 1PX 1.05295 19 1PY 1.13330 20 1PZ 1.02958 21 9 H 1S 0.84908 22 10 H 1S 0.84868 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.336367 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.848681 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.849080 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.107960 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.857890 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.108000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.857892 0.000000 0.000000 0.000000 8 C 0.000000 4.336370 0.000000 0.000000 9 H 0.000000 0.000000 0.849079 0.000000 10 H 0.000000 0.000000 0.000000 0.848682 Mulliken charges: 1 1 C -0.336367 2 H 0.151319 3 H 0.150920 4 C -0.107960 5 H 0.142110 6 C -0.108000 7 H 0.142108 8 C -0.336370 9 H 0.150921 10 H 0.151318 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034128 4 C 0.034150 6 C 0.034109 8 C -0.034131 APT charges: 1 1 C -0.450608 2 H 0.188716 3 H 0.197419 4 C -0.071132 5 H 0.135633 6 C -0.071165 7 H 0.135624 8 C -0.450600 9 H 0.197413 10 H 0.188713 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.064473 4 C 0.064501 6 C 0.064460 8 C -0.064475 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0001 Z= 0.0001 Tot= 0.0002 N-N= 7.005123143284D+01 E-N=-1.132124396522D+02 KE=-1.310177769111D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.032873 -1.012102 2 O -0.953931 -0.926122 3 O -0.777966 -0.766039 4 O -0.717129 -0.705599 5 O -0.585242 -0.533369 6 O -0.578026 -0.533455 7 O -0.496002 -0.437109 8 O -0.482239 -0.473253 9 O -0.439286 -0.401656 10 O -0.433861 -0.427391 11 O -0.352018 -0.334793 12 V 0.009300 -0.244756 13 V 0.073298 -0.205369 14 V 0.160125 -0.167086 15 V 0.191783 -0.168258 16 V 0.209682 -0.212489 17 V 0.212619 -0.200402 18 V 0.218702 -0.133419 19 V 0.230505 -0.175670 20 V 0.234383 -0.191556 21 V 0.234572 -0.210875 22 V 0.239910 -0.186769 Total kinetic energy from orbitals=-1.310177769111D+01 Exact polarizability: 75.811 13.241 27.036 0.002 0.000 6.841 Approx polarizability: 48.580 9.942 19.203 0.001 0.000 4.295 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 --- -0.8785 -0.0202 -0.0026 -0.0012 0.6199 5.2107 Low frequencies --- 52.5425 311.7382 483.5478 Diagonal vibrational polarizability: 1.9466188 1.7831395 6.2549230 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 -- 52.5391 311.7382 483.5478 Red. masses -- 2.2597 2.2617 1.1100 Frc consts -- 0.0037 0.1295 0.1529 IR Inten -- 0.0136 1.7334 7.4702 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.16 -0.06 0.14 0.00 0.00 0.00 0.03 2 1 0.00 0.00 0.45 -0.37 0.20 0.00 0.00 0.00 -0.40 3 1 0.00 0.00 0.18 0.12 0.42 0.00 0.00 0.00 0.53 4 6 0.00 0.00 -0.18 0.06 -0.17 0.00 0.00 0.00 -0.06 5 1 0.00 0.00 -0.45 0.20 -0.18 0.00 0.00 0.00 0.22 6 6 0.00 0.00 -0.18 0.06 -0.17 0.00 0.00 0.00 -0.06 7 1 0.00 0.00 -0.46 0.20 -0.18 0.00 0.00 0.00 0.22 8 6 0.00 0.00 0.16 -0.06 0.14 0.00 0.00 0.00 0.03 9 1 0.00 0.00 0.18 0.12 0.42 0.00 0.00 0.00 0.53 10 1 0.00 0.00 0.45 -0.37 0.20 0.00 0.00 0.00 -0.40 4 5 6 A A A Frequencies -- 500.7943 686.0645 915.3802 Red. masses -- 2.9540 1.3008 1.5792 Frc consts -- 0.4365 0.3607 0.7796 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 -0.02 0.00 0.00 0.00 -0.01 -0.11 0.07 0.00 2 1 0.52 -0.09 0.00 0.00 0.00 0.41 0.37 -0.06 0.00 3 1 0.06 -0.27 0.00 0.00 0.00 -0.56 -0.40 -0.41 0.00 4 6 0.12 0.16 0.00 0.00 0.00 0.12 -0.07 0.06 0.00 5 1 0.21 0.13 0.00 0.00 0.00 0.12 0.02 0.03 0.00 6 6 -0.12 -0.16 0.00 0.00 0.00 -0.12 0.07 -0.06 0.00 7 1 -0.21 -0.13 0.00 0.00 0.00 -0.12 -0.02 -0.03 0.00 8 6 -0.22 0.02 0.00 0.00 0.00 0.01 0.11 -0.07 0.00 9 1 -0.06 0.27 0.00 0.00 0.00 0.56 0.40 0.41 0.00 10 1 -0.52 0.09 0.00 0.00 0.00 -0.41 -0.37 0.06 0.00 7 8 9 A A A Frequencies -- 943.6389 981.4370 981.6777 Red. masses -- 1.1713 1.2759 1.4184 Frc consts -- 0.6145 0.7241 0.8054 IR Inten -- 30.8429 33.8337 0.0052 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.04 -0.09 0.00 0.00 0.00 -0.01 2 1 0.00 0.00 -0.22 -0.44 0.05 0.00 -0.01 0.00 -0.24 3 1 0.00 0.00 0.23 0.29 0.35 0.00 0.00 0.00 0.03 4 6 0.00 0.00 0.08 -0.01 0.05 0.00 0.00 0.00 0.14 5 1 0.00 0.00 -0.63 -0.28 0.08 0.01 0.00 0.00 -0.65 6 6 0.00 0.00 0.08 -0.01 0.05 0.00 0.00 0.00 -0.14 7 1 0.00 0.00 -0.63 -0.28 0.08 -0.01 0.00 0.00 0.65 8 6 0.00 0.00 -0.03 0.04 -0.09 0.00 0.00 0.00 0.01 9 1 0.00 0.00 0.23 0.29 0.35 0.00 0.00 0.00 -0.03 10 1 0.00 0.00 -0.22 -0.44 0.05 0.00 -0.01 0.00 0.24 10 11 12 A A A Frequencies -- 1044.5147 1047.3982 1238.6218 Red. masses -- 1.3717 1.3137 2.7085 Frc consts -- 0.8817 0.8491 2.4483 IR Inten -- 0.0221 176.5034 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.12 0.00 0.00 -0.12 -0.01 -0.08 0.00 2 1 0.00 0.00 -0.49 0.00 0.00 0.52 -0.53 0.06 0.00 3 1 0.00 0.00 -0.48 0.00 0.00 0.47 -0.01 0.00 0.00 4 6 0.00 0.00 -0.04 0.00 0.00 0.03 -0.10 0.25 0.00 5 1 0.00 0.00 0.02 0.00 0.00 0.09 -0.29 0.23 0.00 6 6 0.00 0.00 0.04 0.00 0.00 0.03 0.10 -0.25 0.00 7 1 0.00 0.00 -0.02 0.00 0.00 0.09 0.29 -0.23 0.00 8 6 0.00 0.00 -0.12 0.00 0.00 -0.11 0.01 0.08 0.00 9 1 0.00 0.00 0.49 0.00 0.00 0.46 0.01 0.00 0.00 10 1 0.00 0.00 0.50 0.00 0.00 0.51 0.53 -0.06 0.00 13 14 15 A A A Frequencies -- 1277.6577 1283.1816 1329.4378 Red. masses -- 1.0565 1.1926 1.0531 Frc consts -- 1.0162 1.1570 1.0966 IR Inten -- 0.0001 2.6859 29.5001 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.00 -0.01 -0.06 0.00 0.03 0.01 0.00 2 1 -0.23 0.00 0.00 -0.09 -0.03 0.00 -0.50 0.11 0.00 3 1 -0.07 -0.11 0.00 0.08 0.11 0.00 -0.26 -0.41 0.00 4 6 -0.01 0.01 0.00 -0.05 0.05 0.00 0.03 0.02 0.00 5 1 0.65 -0.10 0.00 0.67 -0.06 0.00 0.06 0.01 0.00 6 6 0.01 -0.01 0.00 -0.05 0.05 0.00 0.03 0.02 0.00 7 1 -0.65 0.10 0.00 0.68 -0.06 0.00 0.06 0.01 0.00 8 6 0.02 0.04 0.00 -0.01 -0.06 0.00 0.03 0.01 0.00 9 1 0.07 0.11 0.00 0.08 0.11 0.00 -0.26 -0.41 0.00 10 1 0.23 0.00 0.00 -0.10 -0.03 0.00 -0.50 0.11 0.00 16 17 18 A A A Frequencies -- 1352.2485 1765.8624 1785.8192 Red. masses -- 1.2855 8.7580 9.1931 Frc consts -- 1.3850 16.0905 17.2739 IR Inten -- 0.0000 5.9070 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.04 0.00 -0.39 -0.15 0.00 0.34 0.14 0.00 2 1 0.41 -0.13 0.00 0.01 -0.23 0.00 0.00 0.22 0.00 3 1 0.27 0.45 0.00 -0.18 0.16 0.00 0.14 -0.11 0.00 4 6 -0.07 0.05 0.00 0.40 0.14 0.00 -0.47 -0.10 0.00 5 1 0.17 0.00 0.00 0.02 0.19 0.00 0.09 -0.20 0.00 6 6 0.07 -0.05 0.00 0.40 0.14 0.00 0.48 0.10 0.00 7 1 -0.17 0.00 0.00 0.02 0.19 0.00 -0.09 0.20 0.00 8 6 0.06 0.04 0.00 -0.39 -0.15 0.00 -0.34 -0.15 0.00 9 1 -0.27 -0.45 0.00 -0.18 0.16 0.00 -0.14 0.11 0.00 10 1 -0.41 0.13 0.00 0.01 -0.23 0.00 0.00 -0.22 0.00 19 20 21 A A A Frequencies -- 2721.1568 2723.2016 2742.1761 Red. masses -- 1.0765 1.0865 1.0826 Frc consts -- 4.6964 4.7472 4.7962 IR Inten -- 0.0103 60.4959 0.0011 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.00 -0.02 0.05 0.00 0.01 -0.04 0.00 2 1 0.10 0.39 0.00 -0.12 -0.45 0.00 0.08 0.29 0.00 3 1 -0.34 0.20 0.00 0.38 -0.22 0.00 -0.26 0.15 0.00 4 6 0.01 0.03 0.00 0.00 -0.02 0.00 -0.01 -0.04 0.00 5 1 -0.07 -0.43 0.00 0.04 0.27 0.00 0.09 0.55 0.00 6 6 -0.01 -0.03 0.00 -0.01 -0.02 0.00 0.01 0.04 0.00 7 1 0.06 0.43 0.00 0.04 0.28 0.00 -0.09 -0.55 0.00 8 6 -0.02 0.04 0.00 -0.02 0.05 0.00 -0.01 0.04 0.00 9 1 0.33 -0.19 0.00 0.39 -0.23 0.00 0.26 -0.16 0.00 10 1 -0.10 -0.38 0.00 -0.12 -0.46 0.00 -0.08 -0.29 0.00 22 23 24 A A A Frequencies -- 2760.1992 2785.6939 2790.9078 Red. masses -- 1.0860 1.0556 1.0546 Frc consts -- 4.8747 4.8264 4.8397 IR Inten -- 135.8144 305.9388 0.0043 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.00 -0.04 -0.02 0.00 0.04 0.02 0.00 2 1 0.04 0.12 0.00 0.10 0.50 0.00 -0.09 -0.48 0.00 3 1 -0.22 0.14 0.00 0.40 -0.27 0.00 -0.41 0.28 0.00 4 6 -0.01 -0.05 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 0.09 0.64 0.00 0.02 0.09 0.00 0.00 -0.01 0.00 6 6 -0.01 -0.05 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 0.09 0.63 0.00 0.02 0.09 0.00 0.00 0.01 0.00 8 6 0.02 -0.02 0.00 -0.04 -0.02 0.00 -0.04 -0.02 0.00 9 1 -0.22 0.14 0.00 0.39 -0.27 0.00 0.42 -0.28 0.00 10 1 0.04 0.12 0.00 0.10 0.50 0.00 0.10 0.49 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 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 43.15193 406.60231 449.75424 X 0.99998 0.00672 0.00000 Y -0.00672 0.99998 -0.00001 Z 0.00000 0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 2.00718 0.21302 0.19258 Rotational constants (GHZ): 41.82295 4.43859 4.01273 Zero-point vibrational energy 206385.1 (Joules/Mol) 49.32722 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 75.59 448.52 695.72 720.53 987.09 (Kelvin) 1317.03 1357.68 1412.07 1412.41 1502.82 1506.97 1782.10 1838.26 1846.21 1912.76 1945.58 2540.68 2569.39 3915.13 3918.07 3945.37 3971.31 4007.99 4015.49 Zero-point correction= 0.078608 (Hartree/Particle) Thermal correction to Energy= 0.083552 Thermal correction to Enthalpy= 0.084497 Thermal correction to Gibbs Free Energy= 0.051250 Sum of electronic and zero-point Energies= 0.124157 Sum of electronic and thermal Energies= 0.129101 Sum of electronic and thermal Enthalpies= 0.130046 Sum of electronic and thermal Free Energies= 0.096799 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.430 16.172 69.972 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.583 Vibrational 50.652 10.211 8.506 Vibration 1 0.596 1.977 4.719 Vibration 2 0.700 1.651 1.353 Vibration 3 0.840 1.287 0.701 Vibration 4 0.856 1.248 0.656 Q Log10(Q) Ln(Q) Total Bot 0.266989D-23 -23.573507 -54.280005 Total V=0 0.383315D+13 12.583556 28.974709 Vib (Bot) 0.537604D-35 -35.269538 -81.211112 Vib (Bot) 1 0.393366D+01 0.594796 1.369569 Vib (Bot) 2 0.605963D+00 -0.217554 -0.500936 Vib (Bot) 3 0.344820D+00 -0.462407 -1.064733 Vib (Bot) 4 0.327954D+00 -0.484188 -1.114883 Vib (V=0) 0.771836D+01 0.887525 2.043602 Vib (V=0) 1 0.446531D+01 0.649851 1.496338 Vib (V=0) 2 0.128562D+01 0.109111 0.251237 Vib (V=0) 3 0.110737D+01 0.044294 0.101990 Vib (V=0) 4 0.109796D+01 0.040586 0.093452 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.317994D+05 4.502419 10.367203 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007529 -0.000013608 0.000000591 2 1 -0.000001014 -0.000006409 -0.000001359 3 1 0.000008224 0.000005789 0.000001840 4 6 0.000007141 -0.000004647 -0.000004853 5 1 -0.000023083 0.000003864 -0.000000328 6 6 -0.000020042 0.000055640 0.000010842 7 1 -0.000000627 -0.000022134 -0.000002436 8 6 -0.000008202 -0.000004791 -0.000009228 9 1 0.000010843 -0.000012676 0.000002341 10 1 0.000019231 -0.000001027 0.000002590 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055640 RMS 0.000014122 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027331 RMS 0.000011045 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00061 0.01871 0.02067 0.02582 0.02747 Eigenvalues --- 0.04622 0.04721 0.08593 0.08596 0.10539 Eigenvalues --- 0.10694 0.11290 0.11423 0.14118 0.14601 Eigenvalues --- 0.26862 0.26901 0.27639 0.27671 0.28119 Eigenvalues --- 0.28167 0.42945 0.77464 0.78541 Angle between quadratic step and forces= 49.55 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013429 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04205 -0.00001 0.00000 -0.00002 -0.00002 2.04202 R2 2.04200 -0.00001 0.00000 -0.00003 -0.00003 2.04196 R3 2.52230 -0.00002 0.00000 -0.00001 -0.00001 2.52229 R4 2.06643 -0.00001 0.00000 -0.00002 -0.00002 2.06641 R5 2.77568 0.00001 0.00000 0.00002 0.00002 2.77570 R6 2.06651 -0.00002 0.00000 -0.00010 -0.00010 2.06641 R7 2.52226 0.00003 0.00000 0.00002 0.00002 2.52229 R8 2.04195 0.00000 0.00000 0.00001 0.00001 2.04196 R9 2.04201 0.00000 0.00000 0.00001 0.00001 2.04202 A1 1.97251 0.00000 0.00000 -0.00003 -0.00003 1.97247 A2 2.16234 0.00000 0.00000 0.00004 0.00004 2.16238 A3 2.14834 0.00000 0.00000 0.00000 0.00000 2.14833 A4 2.11462 -0.00002 0.00000 -0.00019 -0.00019 2.11443 A5 2.14748 0.00000 0.00000 0.00000 0.00000 2.14748 A6 2.02109 0.00002 0.00000 0.00019 0.00019 2.02128 A7 2.02127 0.00000 0.00000 0.00001 0.00001 2.02128 A8 2.14757 -0.00001 0.00000 -0.00009 -0.00009 2.14748 A9 2.11435 0.00001 0.00000 0.00008 0.00008 2.11443 A10 2.14821 0.00001 0.00000 0.00012 0.00012 2.14833 A11 2.16223 0.00001 0.00000 0.00014 0.00014 2.16238 A12 1.97274 -0.00002 0.00000 -0.00026 -0.00026 1.97247 D1 3.14155 0.00000 0.00000 0.00004 0.00004 -3.14159 D2 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D3 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D4 3.14150 0.00000 0.00000 0.00009 0.00009 3.14159 D5 0.00023 0.00000 0.00000 -0.00023 -0.00023 0.00000 D6 -3.14144 0.00000 0.00000 -0.00015 -0.00015 -3.14159 D7 -3.14140 0.00000 0.00000 -0.00019 -0.00019 -3.14159 D8 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D9 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D10 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D11 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D12 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000312 0.001800 YES RMS Displacement 0.000134 0.001200 YES Predicted change in Energy=-1.257616D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0806 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0806 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3347 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0935 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4688 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0935 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3347 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0806 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0806 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.0162 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.8931 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.0907 -DE/DX = 0.0 ! ! A4 A(1,4,5) 121.1587 -DE/DX = 0.0 ! ! A5 A(1,4,6) 123.0413 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.8 -DE/DX = 0.0 ! ! A7 A(4,6,7) 115.8101 -DE/DX = 0.0 ! ! A8 A(4,6,8) 123.0467 -DE/DX = 0.0 ! ! A9 A(7,6,8) 121.1432 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.0836 -DE/DX = 0.0 ! ! A11 A(6,8,10) 123.8869 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.0296 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -180.0025 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.0049 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.0027 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.9949 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 0.0134 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -179.9914 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) -179.9889 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 0.0063 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) 179.999 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) 0.0056 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) -0.0061 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) -179.9995 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-272|Freq|RPM6|ZDO|C4H6|RW1515|14-Nov-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-0.96296295,-0.01234568,0.|H,-1.17072995,1.04809 632,-0.000042|H,-1.85773095,-0.61818268,-0.000057|C,0.26741605,-0.5297 4768,0.000107|H,0.42623105,-1.61166168,0.000186|C,1.48296405,0.2948133 2,0.000075|H,1.32433405,1.37679532,0.000187|C,2.71337505,-0.22246668,0 .000014|H,3.60799305,0.38355232,-0.000026|H,2.92112205,-1.28289368,-0. 000104||Version=EM64W-G09RevD.01|State=1-A|HF=0.0455489|RMSD=2.901e-01 0|RMSF=1.412e-005|ZeroPoint=0.0786079|Thermal=0.0835524|Dipole=-0.0000 484,0.0000557,-0.0000232|DipoleDeriv=-0.5367967,-0.0185357,0.0000029,- 0.0374122,-0.3948815,0.0000016,0.000004,-0.0000054,-0.4201445,0.144407 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