Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11312. 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=\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\TS opt jmol pm6.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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.45626 0.69124 -0.25405 H 1.98371 1.24751 0.51068 H 1.29244 1.24342 -1.17158 C 1.45666 -0.69051 -0.25396 H 1.29336 -1.24289 -1.17146 H 1.98425 -1.24639 0.51096 C -1.26 -0.70585 -0.2851 C -1.26041 0.70522 -0.28505 H -1.84604 -1.22329 -1.04418 H -1.84677 1.22237 -1.04408 C -0.38002 1.4102 0.50971 H -0.26672 2.48066 0.40086 H -0.06429 1.04037 1.48027 C -0.37926 -1.41039 0.50968 H -0.26539 -2.48079 0.40077 H -0.06387 -1.04047 1.48031 Add virtual bond connecting atoms C11 and C1 Dist= 4.00D+00. Add virtual bond connecting atoms C14 and C4 Dist= 4.00D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0828 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0833 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3818 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.1147 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0833 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0828 calculate D2E/DX2 analytically ! ! R7 R(4,14) 2.1147 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.4111 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0897 calculate D2E/DX2 analytically ! ! R10 R(7,14) 1.3798 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.0897 calculate D2E/DX2 analytically ! ! R12 R(8,11) 1.3798 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0819 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0856 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0819 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0856 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.203 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.9007 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 89.6134 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 120.6505 calculate D2E/DX2 analytically ! ! A5 A(3,1,11) 90.0743 calculate D2E/DX2 analytically ! ! A6 A(4,1,11) 109.889 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 120.6502 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.9011 calculate D2E/DX2 analytically ! ! A9 A(1,4,14) 109.8887 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 114.203 calculate D2E/DX2 analytically ! ! A11 A(5,4,14) 90.08 calculate D2E/DX2 analytically ! ! A12 A(6,4,14) 89.6078 calculate D2E/DX2 analytically ! ! A13 A(8,7,9) 118.3415 calculate D2E/DX2 analytically ! ! A14 A(8,7,14) 120.7162 calculate D2E/DX2 analytically ! ! A15 A(9,7,14) 120.1387 calculate D2E/DX2 analytically ! ! A16 A(7,8,10) 118.3409 calculate D2E/DX2 analytically ! ! A17 A(7,8,11) 120.7159 calculate D2E/DX2 analytically ! ! A18 A(10,8,11) 120.1391 calculate D2E/DX2 analytically ! ! A19 A(1,11,8) 99.9224 calculate D2E/DX2 analytically ! ! A20 A(1,11,12) 102.0693 calculate D2E/DX2 analytically ! ! A21 A(1,11,13) 87.3935 calculate D2E/DX2 analytically ! ! A22 A(8,11,12) 120.9572 calculate D2E/DX2 analytically ! ! A23 A(8,11,13) 121.7692 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 113.364 calculate D2E/DX2 analytically ! ! A25 A(4,14,7) 99.9241 calculate D2E/DX2 analytically ! ! A26 A(4,14,15) 102.0678 calculate D2E/DX2 analytically ! ! A27 A(4,14,16) 87.4008 calculate D2E/DX2 analytically ! ! A28 A(7,14,15) 120.9556 calculate D2E/DX2 analytically ! ! A29 A(7,14,16) 121.7684 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.3636 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -155.4987 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0133 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,14) 102.0209 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) 0.013 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) 155.5251 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,14) -102.4673 calculate D2E/DX2 analytically ! ! D7 D(11,1,4,5) 102.4865 calculate D2E/DX2 analytically ! ! D8 D(11,1,4,6) -102.0014 calculate D2E/DX2 analytically ! ! D9 D(11,1,4,14) 0.0062 calculate D2E/DX2 analytically ! ! D10 D(2,1,11,8) -175.0089 calculate D2E/DX2 analytically ! ! D11 D(2,1,11,12) 60.142 calculate D2E/DX2 analytically ! ! D12 D(2,1,11,13) -53.2002 calculate D2E/DX2 analytically ! ! D13 D(3,1,11,8) 70.788 calculate D2E/DX2 analytically ! ! D14 D(3,1,11,12) -54.0611 calculate D2E/DX2 analytically ! ! D15 D(3,1,11,13) -167.4033 calculate D2E/DX2 analytically ! ! D16 D(4,1,11,8) -52.0732 calculate D2E/DX2 analytically ! ! D17 D(4,1,11,12) -176.9223 calculate D2E/DX2 analytically ! ! D18 D(4,1,11,13) 69.7355 calculate D2E/DX2 analytically ! ! D19 D(1,4,14,7) 52.0632 calculate D2E/DX2 analytically ! ! D20 D(1,4,14,15) 176.9107 calculate D2E/DX2 analytically ! ! D21 D(1,4,14,16) -69.746 calculate D2E/DX2 analytically ! ! D22 D(5,4,14,7) -70.8 calculate D2E/DX2 analytically ! ! D23 D(5,4,14,15) 54.0475 calculate D2E/DX2 analytically ! ! D24 D(5,4,14,16) 167.3908 calculate D2E/DX2 analytically ! ! D25 D(6,4,14,7) 174.9969 calculate D2E/DX2 analytically ! ! D26 D(6,4,14,15) -60.1556 calculate D2E/DX2 analytically ! ! D27 D(6,4,14,16) 53.1877 calculate D2E/DX2 analytically ! ! D28 D(9,7,8,10) 0.0012 calculate D2E/DX2 analytically ! ! D29 D(9,7,8,11) -169.7435 calculate D2E/DX2 analytically ! ! D30 D(14,7,8,10) 169.7488 calculate D2E/DX2 analytically ! ! D31 D(14,7,8,11) 0.0041 calculate D2E/DX2 analytically ! ! D32 D(8,7,14,4) -59.6271 calculate D2E/DX2 analytically ! ! D33 D(8,7,14,15) -170.2637 calculate D2E/DX2 analytically ! ! D34 D(8,7,14,16) 33.4796 calculate D2E/DX2 analytically ! ! D35 D(9,7,14,4) 109.9369 calculate D2E/DX2 analytically ! ! D36 D(9,7,14,15) -0.6997 calculate D2E/DX2 analytically ! ! D37 D(9,7,14,16) -156.9564 calculate D2E/DX2 analytically ! ! D38 D(7,8,11,1) 59.6221 calculate D2E/DX2 analytically ! ! D39 D(7,8,11,12) 170.2601 calculate D2E/DX2 analytically ! ! D40 D(7,8,11,13) -33.475 calculate D2E/DX2 analytically ! ! D41 D(10,8,11,1) -109.9388 calculate D2E/DX2 analytically ! ! D42 D(10,8,11,12) 0.6992 calculate D2E/DX2 analytically ! ! D43 D(10,8,11,13) 156.9641 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 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 1.456259 0.691243 -0.254047 2 1 0 1.983711 1.247514 0.510676 3 1 0 1.292442 1.243417 -1.171579 4 6 0 1.456655 -0.690507 -0.253958 5 1 0 1.293362 -1.242891 -1.171464 6 1 0 1.984247 -1.246385 0.510957 7 6 0 -1.260003 -0.705854 -0.285097 8 6 0 -1.260412 0.705224 -0.285046 9 1 0 -1.846043 -1.223292 -1.044177 10 1 0 -1.846772 1.222368 -1.044083 11 6 0 -0.380023 1.410203 0.509713 12 1 0 -0.266716 2.480656 0.400857 13 1 0 -0.064292 1.040365 1.480265 14 6 0 -0.379256 -1.410393 0.509680 15 1 0 -0.265387 -2.480787 0.400769 16 1 0 -0.063874 -1.040469 1.480311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082795 0.000000 3 H 1.083327 1.818750 0.000000 4 C 1.381750 2.149041 2.146871 0.000000 5 H 2.146873 3.083552 2.486308 1.083333 0.000000 6 H 2.149047 2.493899 3.083608 1.082797 1.818756 7 C 3.054656 3.869184 3.331739 2.716880 2.755672 8 C 2.716884 3.384019 2.755477 3.054748 3.332064 9 H 3.898070 4.815544 3.993867 3.437458 3.142045 10 H 3.437479 4.134067 3.141873 3.898207 3.994267 11 C 2.114749 2.369326 2.377330 2.893020 3.558860 12 H 2.568957 2.568486 2.536590 3.668115 4.332533 13 H 2.332767 2.275375 2.985671 2.883874 3.753418 14 C 2.892969 3.556414 3.558639 2.114698 2.377384 15 H 3.668054 4.355542 4.332298 2.568891 2.536533 16 H 2.884030 3.219885 3.753432 2.332846 2.985796 6 7 8 9 10 6 H 0.000000 7 C 3.383938 0.000000 8 C 3.869136 1.411078 0.000000 9 H 4.134017 1.089673 2.153699 0.000000 10 H 4.815558 2.153694 1.089676 2.445660 0.000000 11 C 3.556295 2.425651 1.379754 3.391030 2.144975 12 H 4.355432 3.407491 2.147104 4.278040 2.483489 13 H 3.219518 2.755995 2.158552 3.830351 3.095592 14 C 2.369187 1.379768 2.425667 2.144981 3.391049 15 H 2.568413 2.147105 3.407504 2.483473 4.278052 16 H 2.275269 2.158554 2.756018 3.095576 3.830368 11 12 13 14 15 11 C 0.000000 12 H 1.081923 0.000000 13 H 1.085559 1.811225 0.000000 14 C 2.820596 3.894197 2.654704 0.000000 15 H 3.894203 4.961443 3.688396 1.081929 0.000000 16 H 2.654770 3.688453 2.080834 1.085557 1.811225 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.456259 -0.691244 -0.254047 2 1 0 -1.983710 -1.247515 0.510676 3 1 0 -1.292441 -1.243418 -1.171579 4 6 0 -1.456655 0.690506 -0.253958 5 1 0 -1.293363 1.242890 -1.171464 6 1 0 -1.984248 1.246384 0.510957 7 6 0 1.260003 0.705854 -0.285097 8 6 0 1.260412 -0.705224 -0.285046 9 1 0 1.846042 1.223293 -1.044177 10 1 0 1.846773 -1.222367 -1.044083 11 6 0 0.380024 -1.410203 0.509713 12 1 0 0.266717 -2.480656 0.400857 13 1 0 0.064293 -1.040365 1.480265 14 6 0 0.379255 1.410393 0.509680 15 1 0 0.265386 2.480787 0.400769 16 1 0 0.063873 1.040469 1.480311 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3990636 3.8662641 2.4556319 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.751930086111 -1.306261732188 -0.480079337043 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 -3.748669363428 -2.357462100238 0.965037700476 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 -2.442360273332 -2.349719207645 -2.213963535202 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 -2.752679786132 1.304867351535 -0.479911151417 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 -2.444101283791 2.348721993446 -2.213746216697 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 12 - 12 -3.749684726569 2.355324012308 0.965568713519 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 13 - 16 2.381059815381 1.333871669049 -0.538755333469 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 C8 Shell 8 SP 6 bf 17 - 20 2.381834110888 -1.332679302686 -0.538658957437 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 3.488514405831 2.311688360206 -1.973208646420 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 3.489894438341 -2.309939253225 -1.973031012164 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 C11 Shell 11 SP 6 bf 23 - 26 0.718140708688 -2.664897414050 0.963217894210 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 H12 Shell 12 S 6 bf 27 - 27 0.504022569916 -4.687760534394 0.757509866288 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 0.121495220742 -1.966005193213 2.797295371934 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 29 - 32 0.716688495251 2.665256556702 0.963155533247 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 0.501506210118 4.688007958211 0.757343570388 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 0.120703254379 1.966201194369 2.797382299336 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0467761059 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860185542 A.U. after 15 cycles NFock= 14 Conv=0.75D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.26D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.16D-03 Max=3.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.75D-04 Max=5.59D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.25D-04 Max=1.05D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.95D-05 Max=1.62D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.80D-06 Max=1.84D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.63D-07 Max=5.04D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.34D-07 Max=1.16D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.30D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.65D-08 NDo= 51 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22902 0.23496 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24927 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75184 1 1 C 1S 0.27704 0.50617 -0.11938 -0.12802 -0.40900 2 1PX 0.04591 -0.04490 -0.03284 0.05741 0.03687 3 1PY 0.06287 0.14401 0.08514 -0.08312 0.27845 4 1PZ 0.01256 -0.00509 -0.01092 0.06219 0.00322 5 2 H 1S 0.11320 0.21068 -0.07934 -0.01906 -0.28970 6 3 H 1S 0.11892 0.19662 -0.08208 -0.05942 -0.27196 7 4 C 1S 0.27704 0.50619 0.11931 -0.12798 0.40901 8 1PX 0.04594 -0.04481 0.03280 0.05736 -0.03704 9 1PY -0.06284 -0.14402 0.08518 0.08317 0.27843 10 1PZ 0.01256 -0.00510 0.01093 0.06220 -0.00317 11 5 H 1S 0.11891 0.19664 0.08205 -0.05940 0.27196 12 6 H 1S 0.11321 0.21069 0.07931 -0.01902 0.28971 13 7 C 1S 0.42078 -0.30400 0.28786 -0.26961 -0.18317 14 1PX -0.08915 -0.01588 -0.08316 -0.14994 -0.01598 15 1PY -0.06854 0.06945 0.20464 0.20392 -0.12115 16 1PZ 0.05899 -0.01161 0.06470 0.17737 -0.00871 17 8 C 1S 0.42079 -0.30404 -0.28781 -0.26959 0.18320 18 1PX -0.08920 -0.01582 0.08305 -0.14983 0.01608 19 1PY 0.06849 -0.06943 0.20469 -0.20401 -0.12112 20 1PZ 0.05899 -0.01161 -0.06470 0.17738 0.00870 21 9 H 1S 0.13873 -0.12362 0.13520 -0.18305 -0.11909 22 10 H 1S 0.13873 -0.12364 -0.13518 -0.18303 0.11911 23 11 C 1S 0.34935 -0.08935 -0.47057 0.36870 0.04131 24 1PX 0.04145 -0.11782 -0.05603 -0.05844 0.16477 25 1PY 0.09847 -0.03985 0.01111 -0.08497 0.02312 26 1PZ -0.05785 0.03548 0.05756 0.12101 -0.05069 27 12 H 1S 0.12145 -0.01631 -0.22680 0.21653 -0.00735 28 13 H 1S 0.16152 -0.00775 -0.17524 0.23629 -0.03399 29 14 C 1S 0.34935 -0.08927 0.47059 0.36869 -0.04135 30 1PX 0.04150 -0.11784 0.05604 -0.05849 -0.16478 31 1PY -0.09844 0.03979 0.01113 0.08495 0.02303 32 1PZ -0.05785 0.03547 -0.05756 0.12102 0.05068 33 15 H 1S 0.12145 -0.01628 0.22681 0.21652 0.00733 34 16 H 1S 0.16151 -0.00773 0.17526 0.23629 0.03396 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51234 1 1 C 1S -0.14379 -0.01035 -0.00305 -0.02074 0.02208 2 1PX 0.03181 0.00560 -0.20020 0.10988 0.11559 3 1PY 0.09367 0.09570 -0.04474 -0.19081 0.56140 4 1PZ 0.04973 0.13628 0.42616 -0.22205 -0.02990 5 2 H 1S -0.07765 0.02116 0.28216 -0.07455 -0.25523 6 3 H 1S -0.12474 -0.11913 -0.24208 0.19877 -0.17004 7 4 C 1S 0.14379 -0.01035 -0.00306 -0.02074 0.02208 8 1PX -0.03187 0.00565 -0.20018 0.10973 0.11590 9 1PY 0.09364 -0.09571 0.04456 0.19091 -0.56133 10 1PZ -0.04971 0.13629 0.42619 -0.22202 -0.02996 11 5 H 1S 0.12473 -0.11914 -0.24208 0.19876 -0.17006 12 6 H 1S 0.07764 0.02118 0.28216 -0.07453 -0.25520 13 7 C 1S 0.28060 -0.00137 0.02505 -0.01989 -0.01978 14 1PX 0.07040 -0.13018 0.20767 0.18654 0.14024 15 1PY 0.16665 -0.29726 -0.03797 -0.28609 0.05526 16 1PZ -0.11741 0.23168 -0.13231 -0.16006 -0.07082 17 8 C 1S -0.28060 -0.00137 0.02505 -0.01989 -0.01978 18 1PX -0.07050 -0.13035 0.20765 0.18637 0.14033 19 1PY 0.16662 0.29720 0.03808 0.28618 -0.05519 20 1PZ 0.11739 0.23166 -0.13231 -0.16008 -0.07089 21 9 H 1S 0.25961 -0.24394 0.13830 0.04718 0.10219 22 10 H 1S -0.25960 -0.24393 0.13830 0.04718 0.10225 23 11 C 1S 0.23979 -0.06008 -0.00923 -0.00421 0.02876 24 1PX -0.14988 -0.01561 -0.08309 -0.24090 -0.00979 25 1PY -0.11922 0.34621 -0.09876 -0.04825 -0.04913 26 1PZ 0.25303 0.15535 0.15882 0.30679 0.14788 27 12 H 1S 0.18741 -0.26312 0.05772 0.03527 0.03395 28 13 H 1S 0.24395 0.14804 0.10464 0.23684 0.10528 29 14 C 1S -0.23980 -0.06008 -0.00923 -0.00422 0.02878 30 1PX 0.14991 -0.01541 -0.08313 -0.24089 -0.00977 31 1PY -0.11915 -0.34621 0.09871 0.04813 0.04898 32 1PZ -0.25304 0.15537 0.15884 0.30682 0.14791 33 15 H 1S -0.18741 -0.26312 0.05770 0.03525 0.03385 34 16 H 1S -0.24395 0.14804 0.10465 0.23685 0.10534 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 1 1 C 1S 0.02235 0.01003 0.00113 0.00357 0.00033 2 1PX -0.00024 -0.30371 0.11810 -0.16848 -0.15841 3 1PY -0.00344 -0.03419 -0.00193 0.10860 -0.00105 4 1PZ 0.04549 -0.18846 -0.27046 -0.04912 0.37586 5 2 H 1S 0.03493 0.02582 -0.20533 -0.00873 0.28240 6 3 H 1S -0.02452 0.09086 0.20010 -0.03142 -0.27946 7 4 C 1S -0.02235 0.01004 -0.00105 0.00357 -0.00035 8 1PX 0.00029 -0.30281 -0.12018 -0.16832 0.15862 9 1PY -0.00361 0.03405 -0.00175 -0.10869 -0.00087 10 1PZ -0.04548 -0.19060 0.26913 -0.04936 -0.37576 11 5 H 1S 0.02446 0.09250 -0.19942 -0.03123 0.27943 12 6 H 1S -0.03501 0.02416 0.20551 -0.00893 -0.28242 13 7 C 1S -0.06369 0.02286 0.06565 0.04697 0.02026 14 1PX 0.14278 0.28374 0.25221 0.04253 0.14702 15 1PY 0.00408 0.18477 0.02622 -0.38706 -0.00523 16 1PZ -0.20135 0.27691 -0.20575 0.19831 -0.13775 17 8 C 1S 0.06368 0.02333 -0.06551 0.04693 -0.02031 18 1PX -0.14275 0.28555 -0.25018 0.04207 -0.14729 19 1PY 0.00401 -0.18477 0.02459 0.38710 -0.00553 20 1PZ 0.20129 0.27553 0.20767 0.19849 0.13734 21 9 H 1S 0.12694 0.05350 0.27289 -0.22236 0.16198 22 10 H 1S -0.12690 0.05537 -0.27241 -0.22262 -0.16181 23 11 C 1S 0.05073 -0.00720 0.05267 0.00575 0.01052 24 1PX 0.08730 0.31252 0.11497 0.07439 0.10585 25 1PY 0.48471 0.04646 -0.01111 -0.32992 -0.05671 26 1PZ 0.11767 0.22729 -0.29388 -0.03757 -0.23677 27 12 H 1S -0.34735 -0.08511 0.05343 0.26974 0.06246 28 13 H 1S 0.18671 0.09191 -0.20011 -0.15863 -0.18443 29 14 C 1S -0.05073 -0.00685 -0.05273 0.00571 -0.01051 30 1PX -0.08760 0.31333 -0.11268 0.07407 -0.10608 31 1PY 0.48468 -0.04620 -0.01160 0.32991 -0.05705 32 1PZ -0.11764 0.22527 0.29553 -0.03726 0.23670 33 15 H 1S 0.34737 -0.08474 -0.05415 0.26967 -0.06267 34 16 H 1S -0.18667 0.09057 0.20081 -0.15838 0.18456 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01732 0.03067 0.09826 1 1 C 1S 0.02571 0.07508 0.04538 -0.07011 -0.05849 2 1PX -0.21698 0.47777 0.21426 -0.48712 -0.34846 3 1PY -0.02296 -0.09985 -0.04212 0.07017 0.05623 4 1PZ -0.10858 0.18606 0.09092 -0.19700 -0.14648 5 2 H 1S 0.05222 0.01001 0.04854 0.04309 -0.00077 6 3 H 1S 0.07571 0.02332 0.04273 0.03128 0.00194 7 4 C 1S -0.02540 0.07518 0.04534 0.07014 0.05849 8 1PX 0.21898 0.47686 0.21399 0.48722 0.34848 9 1PY -0.02243 0.10019 0.04220 0.07044 0.05641 10 1PZ 0.10930 0.18547 0.09077 0.19696 0.14641 11 5 H 1S -0.07563 0.02369 0.04276 -0.03129 -0.00197 12 6 H 1S -0.05217 0.01017 0.04856 -0.04303 0.00081 13 7 C 1S 0.00050 0.00636 -0.00425 0.01676 -0.05367 14 1PX -0.20585 0.34224 -0.22896 0.34358 -0.30370 15 1PY -0.03530 0.02201 -0.04742 0.00937 -0.00299 16 1PZ -0.25351 0.29715 -0.20909 0.29244 -0.29854 17 8 C 1S -0.00047 0.00637 -0.00425 -0.01677 0.05368 18 1PX 0.20729 0.34135 -0.22881 -0.34368 0.30369 19 1PY -0.03525 -0.02165 0.04727 0.00919 -0.00280 20 1PZ 0.25475 0.29612 -0.20896 -0.29256 0.29855 21 9 H 1S 0.05373 -0.00675 -0.03356 -0.01098 0.00100 22 10 H 1S -0.05375 -0.00655 -0.03355 0.01096 -0.00100 23 11 C 1S -0.05762 -0.04435 -0.08130 0.01819 0.04925 24 1PX 0.46812 0.03426 0.47984 0.03034 -0.34799 25 1PY -0.15999 -0.03792 -0.14454 0.00640 0.09809 26 1PZ 0.26434 -0.04309 0.28366 0.02159 -0.17992 27 12 H 1S 0.04134 0.00865 0.00710 0.00184 0.02128 28 13 H 1S -0.00682 -0.09705 0.01200 0.07276 -0.01733 29 14 C 1S 0.05745 -0.04459 -0.08130 -0.01823 -0.04927 30 1PX -0.46790 0.03616 0.47980 -0.03009 0.34796 31 1PY -0.16010 0.03859 0.14481 0.00646 0.09830 32 1PZ -0.26445 -0.04197 0.28360 -0.02143 0.17989 33 15 H 1S -0.04130 0.00881 0.00710 -0.00185 -0.02128 34 16 H 1S 0.00641 -0.09706 0.01205 -0.07276 0.01734 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20970 0.21010 0.21629 1 1 C 1S 0.01089 0.00309 0.20518 -0.02474 -0.01618 2 1PX 0.00022 0.01142 0.06785 0.17227 -0.00053 3 1PY 0.02360 -0.00185 0.62748 0.02192 0.01619 4 1PZ 0.00048 -0.00453 0.02640 -0.39924 0.04774 5 2 H 1S 0.00908 0.00537 0.16512 0.41254 -0.02803 6 3 H 1S 0.00328 -0.00746 0.16697 -0.36557 0.06336 7 4 C 1S -0.01088 0.00309 -0.20513 -0.02512 -0.01620 8 1PX -0.00023 0.01142 -0.06852 0.17204 -0.00048 9 1PY 0.02360 0.00187 0.62749 -0.02069 -0.01621 10 1PZ -0.00049 -0.00453 -0.02562 -0.39938 0.04773 11 5 H 1S -0.00329 -0.00746 -0.16635 -0.36587 0.06337 12 6 H 1S -0.00907 0.00537 -0.16585 0.41229 -0.02799 13 7 C 1S -0.14336 0.07216 0.00621 0.02414 0.24214 14 1PX -0.05733 -0.29671 -0.00661 -0.00119 -0.07242 15 1PY 0.56920 0.06214 -0.03705 0.01720 0.15066 16 1PZ 0.04736 0.29521 -0.00635 0.00459 0.06977 17 8 C 1S 0.14337 0.07209 -0.00625 0.02408 0.24181 18 1PX 0.05695 -0.29668 0.00663 -0.00117 -0.07214 19 1PY 0.56922 -0.06238 -0.03702 -0.01729 -0.15072 20 1PZ -0.04735 0.29519 0.00634 0.00459 0.06963 21 9 H 1S -0.11078 0.31078 0.01453 -0.02077 -0.16612 22 10 H 1S 0.11082 0.31078 -0.01450 -0.02078 -0.16606 23 11 C 1S 0.03956 -0.14403 -0.02920 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0.09927 0.47080 0.02691 8 1PX -0.01918 0.03849 -0.02254 -0.13198 0.00496 9 1PY -0.00767 0.02381 0.06790 -0.03111 -0.04027 10 1PZ -0.00275 -0.01451 -0.01958 0.06233 -0.02914 11 5 H 1S -0.00438 0.03596 -0.10357 -0.25304 -0.01893 12 6 H 1S -0.00310 0.07163 -0.07826 -0.40774 0.02315 13 7 C 1S -0.35205 0.34035 -0.00626 0.07374 0.15142 14 1PX 0.24863 0.13157 0.05829 0.04255 -0.07857 15 1PY -0.03109 -0.05534 -0.03322 0.00483 -0.28454 16 1PZ -0.17392 -0.15558 -0.08052 -0.07039 0.10166 17 8 C 1S 0.35223 -0.34040 -0.00636 -0.07373 -0.15147 18 1PX -0.24871 -0.13153 0.05829 -0.04257 0.07872 19 1PY -0.03133 -0.05538 0.03319 0.00479 -0.28447 20 1PZ 0.17400 0.15558 -0.08050 0.07041 -0.10162 21 9 H 1S 0.04808 -0.39974 -0.05174 -0.11426 0.11030 22 10 H 1S -0.04816 0.39978 -0.05169 0.11426 -0.11023 23 11 C 1S -0.21336 0.16694 0.39966 -0.00833 -0.18661 24 1PX -0.23205 -0.01933 -0.04581 -0.01076 0.05076 25 1PY -0.03893 0.11584 -0.14261 0.01528 0.36980 26 1PZ 0.34142 0.15110 0.14481 -0.01122 0.00777 27 12 H 1S 0.14841 0.00136 -0.38435 0.00008 0.43426 28 13 H 1S -0.20143 -0.31411 -0.32125 -0.00299 0.02470 29 14 C 1S 0.21326 -0.16694 0.39968 0.00821 0.18656 30 1PX 0.23194 0.01927 -0.04587 0.01076 -0.05092 31 1PY -0.03848 0.11579 0.14267 0.01527 0.36972 32 1PZ -0.34148 -0.15114 0.14484 0.01117 -0.00783 33 15 H 1S -0.14868 -0.00132 -0.38441 0.00001 -0.43418 34 16 H 1S 0.20163 0.31412 -0.32127 0.00310 -0.02465 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24445 0.24462 0.24927 1 1 C 1S -0.04510 0.10423 -0.36022 0.06482 2 1PX 0.00377 0.16449 0.05069 0.01035 3 1PY 0.03323 0.00787 0.27289 -0.01622 4 1PZ 0.00747 -0.45072 0.05172 0.00113 5 2 H 1S 0.04085 0.27415 0.32890 -0.05599 6 3 H 1S 0.04566 -0.42283 0.37821 -0.05672 7 4 C 1S -0.04509 -0.11093 -0.35815 -0.06475 8 1PX 0.00379 -0.16344 0.05388 -0.01035 9 1PY -0.03322 0.00263 -0.27296 -0.01617 10 1PZ 0.00747 0.45160 0.04327 -0.00116 11 5 H 1S 0.04564 0.42978 0.37023 0.05664 12 6 H 1S 0.04084 -0.26795 0.33388 0.05595 13 7 C 1S -0.29822 0.01282 0.01748 0.06279 14 1PX -0.06800 -0.00993 0.03864 0.19796 15 1PY -0.24346 -0.02357 0.01520 0.05208 16 1PZ 0.12821 0.01371 -0.02882 -0.26130 17 8 C 1S -0.29821 -0.01249 0.01769 -0.06279 18 1PX -0.06812 0.01067 0.03841 -0.19802 19 1PY 0.24346 -0.02385 -0.01474 0.05199 20 1PZ 0.12818 -0.01425 -0.02849 0.26130 21 9 H 1S 0.39638 0.01043 -0.05148 -0.28377 22 10 H 1S 0.39637 -0.01139 -0.05120 0.28379 23 11 C 1S 0.09242 0.00211 0.10167 -0.31169 24 1PX 0.12671 0.00420 -0.04626 0.02352 25 1PY -0.14317 0.02448 0.01104 -0.08959 26 1PZ -0.22876 0.01095 0.05682 -0.17360 27 12 H 1S -0.19918 0.02380 -0.06185 0.10422 28 13 H 1S 0.17203 -0.01714 -0.12819 0.38437 29 14 C 1S 0.09239 -0.00019 0.10176 0.31165 30 1PX 0.12661 -0.00508 -0.04616 -0.02343 31 1PY 0.14318 0.02429 -0.01152 -0.08957 32 1PZ -0.22875 -0.00989 0.05705 0.17358 33 15 H 1S -0.19912 -0.02498 -0.06144 -0.10421 34 16 H 1S 0.17201 0.01475 -0.12857 -0.38431 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11900 2 1PX -0.01109 1.02284 3 1PY -0.05838 0.00965 1.02276 4 1PZ -0.00607 -0.03901 0.00813 1.11573 5 2 H 1S 0.55473 -0.38376 -0.39873 0.59514 0.86255 6 3 H 1S 0.55444 0.14444 -0.39644 -0.69515 -0.01058 7 4 C 1S 0.30558 0.07385 0.49434 0.03031 -0.00971 8 1PX 0.07414 0.66167 -0.05143 0.22471 -0.01903 9 1PY -0.49430 0.05214 -0.64642 0.02011 0.01500 10 1PZ 0.03024 0.22463 -0.02008 0.19349 -0.01896 11 5 H 1S -0.00745 -0.01685 -0.01203 0.00264 0.07692 12 6 H 1S -0.00971 -0.01901 -0.01501 -0.01896 -0.02606 13 7 C 1S -0.00625 -0.01331 0.00012 -0.00548 0.00204 14 1PX 0.03934 0.21619 -0.02927 0.08629 -0.00865 15 1PY 0.00580 0.02327 -0.00579 0.01112 -0.00212 16 1PZ 0.02949 0.17255 -0.02459 0.06741 -0.00719 17 8 C 1S -0.00181 -0.00221 0.00068 0.00571 0.00801 18 1PX 0.02101 -0.00769 -0.02388 0.00273 0.03162 19 1PY -0.00428 -0.00049 0.00598 -0.00784 -0.00794 20 1PZ 0.02367 -0.01321 -0.02096 0.00324 0.03353 21 9 H 1S 0.00346 0.00330 -0.00007 0.00161 0.00247 22 10 H 1S 0.00421 0.02530 -0.00142 0.00861 0.00014 23 11 C 1S 0.01373 0.13453 -0.01940 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1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.05071 17 8 C 1S 0.00000 1.10055 18 1PX 0.00000 0.00000 1.00958 19 1PY 0.00000 0.00000 0.00000 0.99307 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.05070 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.86250 22 10 H 1S 0.00000 0.86250 23 11 C 1S 0.00000 0.00000 1.12397 24 1PX 0.00000 0.00000 0.00000 0.98519 25 1PY 0.00000 0.00000 0.00000 0.00000 1.08812 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.07116 27 12 H 1S 0.00000 0.86534 28 13 H 1S 0.00000 0.00000 0.85079 29 14 C 1S 0.00000 0.00000 0.00000 1.12397 30 1PX 0.00000 0.00000 0.00000 0.00000 0.98518 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.08812 32 1PZ 0.00000 1.07116 33 15 H 1S 0.00000 0.00000 0.86534 34 16 H 1S 0.00000 0.00000 0.00000 0.85080 Gross orbital populations: 1 1 1 C 1S 1.11900 2 1PX 1.02284 3 1PY 1.02276 4 1PZ 1.11573 5 2 H 1S 0.86255 6 3 H 1S 0.85614 7 4 C 1S 1.11900 8 1PX 1.02285 9 1PY 1.02275 10 1PZ 1.11572 11 5 H 1S 0.85615 12 6 H 1S 0.86255 13 7 C 1S 1.10056 14 1PX 1.00954 15 1PY 0.99310 16 1PZ 1.05071 17 8 C 1S 1.10055 18 1PX 1.00958 19 1PY 0.99307 20 1PZ 1.05070 21 9 H 1S 0.86250 22 10 H 1S 0.86250 23 11 C 1S 1.12397 24 1PX 0.98519 25 1PY 1.08812 26 1PZ 1.07116 27 12 H 1S 0.86534 28 13 H 1S 0.85079 29 14 C 1S 1.12397 30 1PX 0.98518 31 1PY 1.08812 32 1PZ 1.07116 33 15 H 1S 0.86534 34 16 H 1S 0.85080 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280332 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862552 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856145 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280320 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856146 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862554 7 C 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 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.153906 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.153903 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862498 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862498 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.268436 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865343 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.850794 0.000000 0.000000 0.000000 14 C 0.000000 4.268430 0.000000 0.000000 15 H 0.000000 0.000000 0.865345 0.000000 16 H 0.000000 0.000000 0.000000 0.850798 Mulliken charges: 1 1 C -0.280332 2 H 0.137448 3 H 0.143855 4 C -0.280320 5 H 0.143854 6 H 0.137446 7 C -0.153906 8 C -0.153903 9 H 0.137502 10 H 0.137502 11 C -0.268436 12 H 0.134657 13 H 0.149206 14 C -0.268430 15 H 0.134655 16 H 0.149202 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000971 4 C 0.000980 7 C -0.016404 8 C -0.016401 11 C 0.015427 14 C 0.015427 APT charges: 1 1 C -0.280332 2 H 0.137448 3 H 0.143855 4 C -0.280320 5 H 0.143854 6 H 0.137446 7 C -0.153906 8 C -0.153903 9 H 0.137502 10 H 0.137502 11 C -0.268436 12 H 0.134657 13 H 0.149206 14 C -0.268430 15 H 0.134655 16 H 0.149202 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000971 4 C 0.000980 7 C -0.016404 8 C -0.016401 11 C 0.015427 14 C 0.015427 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5317 Y= -0.0001 Z= 0.1478 Tot= 0.5518 N-N= 1.440467761059D+02 E-N=-2.461435204190D+02 KE=-2.102708469548D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057657 -1.075203 2 O -0.952673 -0.971439 3 O -0.926223 -0.941267 4 O -0.805965 -0.818323 5 O -0.751844 -0.777571 6 O -0.656494 -0.680201 7 O -0.619259 -0.613086 8 O -0.588255 -0.586488 9 O -0.530476 -0.499584 10 O -0.512344 -0.489806 11 O -0.501746 -0.505155 12 O -0.462291 -0.453822 13 O -0.461046 -0.480586 14 O -0.440217 -0.447711 15 O -0.429246 -0.457708 16 O -0.327549 -0.360862 17 O -0.325329 -0.354729 18 V 0.017321 -0.260070 19 V 0.030668 -0.254563 20 V 0.098264 -0.218326 21 V 0.184951 -0.168042 22 V 0.193659 -0.188136 23 V 0.209700 -0.151705 24 V 0.210097 -0.237065 25 V 0.216292 -0.211598 26 V 0.218231 -0.178882 27 V 0.224917 -0.243714 28 V 0.229016 -0.244548 29 V 0.234959 -0.245855 30 V 0.238253 -0.189005 31 V 0.239730 -0.207077 32 V 0.244455 -0.201748 33 V 0.244618 -0.228602 34 V 0.249275 -0.209641 Total kinetic energy from orbitals=-2.102708469548D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.478 -0.003 60.151 -7.642 -0.002 24.971 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 0.000002441 0.000015415 -0.000001222 2 1 -0.000005004 0.000002179 0.000004330 3 1 0.000000006 0.000000219 -0.000002665 4 6 -0.000002988 -0.000016970 0.000002584 5 1 -0.000007900 0.000000284 0.000002576 6 1 0.000004860 -0.000000106 -0.000000225 7 6 -0.000005804 -0.000018812 0.000001513 8 6 -0.000008960 0.000012435 -0.000009711 9 1 0.000000257 0.000000152 -0.000001611 10 1 -0.000000320 0.000000213 -0.000000256 11 6 0.000016476 0.000002833 0.000011395 12 1 0.000003360 0.000000050 -0.000001499 13 1 -0.000004545 -0.000002650 -0.000001291 14 6 0.000003985 -0.000002643 0.000001330 15 1 0.000004340 0.000002208 -0.000001529 16 1 -0.000000204 0.000005195 -0.000003719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018812 RMS 0.000006395 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016776 RMS 0.000003535 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.10198 0.00172 0.00750 0.00994 0.01027 Eigenvalues --- 0.01719 0.01915 0.02329 0.02699 0.02798 Eigenvalues --- 0.03030 0.03066 0.03218 0.04148 0.04157 Eigenvalues --- 0.04301 0.04757 0.04799 0.05106 0.06053 Eigenvalues --- 0.06091 0.06242 0.07165 0.08993 0.10734 Eigenvalues --- 0.11016 0.12589 0.13263 0.25790 0.25891 Eigenvalues --- 0.25936 0.26063 0.26621 0.27253 0.27335 Eigenvalues --- 0.27569 0.27905 0.28108 0.40492 0.56163 Eigenvalues --- 0.56705 0.64388 Eigenvectors required to have negative eigenvalues: R7 R4 R3 R8 D1 1 -0.59267 -0.59264 0.16022 -0.15734 0.15619 D5 D40 D34 R10 R12 1 -0.15617 -0.13974 0.13974 0.13640 0.13639 RFO step: Lambda0=6.484345769D-10 Lambda=-1.23702687D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009939 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 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 R2 2.04719 0.00000 0.00000 0.00001 0.00001 2.04720 R3 2.61113 0.00001 0.00000 0.00001 0.00001 2.61114 R4 3.99630 -0.00001 0.00000 -0.00004 -0.00004 3.99626 R5 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R6 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 R7 3.99620 -0.00001 0.00000 0.00006 0.00006 3.99626 R8 2.66655 0.00002 0.00000 0.00005 0.00005 2.66661 R9 2.05918 0.00000 0.00000 -0.00001 -0.00001 2.05918 R10 2.60738 0.00000 0.00000 0.00000 0.00000 2.60738 R11 2.05919 0.00000 0.00000 -0.00001 -0.00001 2.05918 R12 2.60736 0.00001 0.00000 0.00002 0.00002 2.60738 R13 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R14 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R15 2.04455 0.00000 0.00000 -0.00001 -0.00001 2.04454 R16 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 A1 1.99322 0.00000 0.00000 0.00003 0.00003 1.99325 A2 2.11011 0.00000 0.00000 0.00001 0.00001 2.11013 A3 1.56405 0.00000 0.00000 -0.00004 -0.00004 1.56401 A4 2.10575 0.00000 0.00000 -0.00001 -0.00001 2.10574 A5 1.57209 0.00000 0.00000 -0.00001 -0.00001 1.57209 A6 1.91793 0.00000 0.00000 -0.00003 -0.00003 1.91790 A7 2.10574 0.00000 0.00000 0.00000 0.00000 2.10574 A8 2.11012 0.00000 0.00000 0.00001 0.00001 2.11013 A9 1.91792 0.00000 0.00000 -0.00002 -0.00002 1.91790 A10 1.99322 0.00000 0.00000 0.00003 0.00003 1.99325 A11 1.57219 0.00000 0.00000 -0.00011 -0.00011 1.57209 A12 1.56395 0.00000 0.00000 0.00006 0.00006 1.56401 A13 2.06545 0.00000 0.00000 0.00001 0.00001 2.06545 A14 2.10689 0.00000 0.00000 -0.00005 -0.00005 2.10684 A15 2.09682 0.00000 0.00000 0.00004 0.00004 2.09686 A16 2.06544 0.00000 0.00000 0.00002 0.00002 2.06545 A17 2.10689 0.00000 0.00000 -0.00005 -0.00005 2.10684 A18 2.09682 0.00000 0.00000 0.00003 0.00003 2.09686 A19 1.74398 0.00000 0.00000 0.00003 0.00003 1.74401 A20 1.78145 0.00000 0.00000 -0.00010 -0.00010 1.78134 A21 1.52530 0.00000 0.00000 0.00007 0.00007 1.52537 A22 2.11110 0.00000 0.00000 0.00002 0.00002 2.11113 A23 2.12527 0.00000 0.00000 -0.00007 -0.00007 2.12521 A24 1.97858 0.00000 0.00000 0.00004 0.00004 1.97862 A25 1.74400 0.00000 0.00000 0.00000 0.00000 1.74401 A26 1.78142 0.00000 0.00000 -0.00008 -0.00008 1.78134 A27 1.52543 0.00000 0.00000 -0.00006 -0.00006 1.52537 A28 2.11107 0.00000 0.00000 0.00005 0.00005 2.11113 A29 2.12526 0.00000 0.00000 -0.00005 -0.00005 2.12521 A30 1.97857 0.00000 0.00000 0.00005 0.00005 1.97862 D1 -2.71396 -0.00001 0.00000 -0.00032 -0.00032 -2.71429 D2 0.00023 0.00000 0.00000 -0.00023 -0.00023 0.00000 D3 1.78060 0.00000 0.00000 -0.00017 -0.00017 1.78043 D4 0.00023 0.00000 0.00000 -0.00023 -0.00023 0.00000 D5 2.71442 0.00000 0.00000 -0.00013 -0.00013 2.71429 D6 -1.78839 0.00000 0.00000 -0.00008 -0.00008 -1.78847 D7 1.78873 0.00000 0.00000 -0.00026 -0.00026 1.78847 D8 -1.78026 0.00000 0.00000 -0.00017 -0.00017 -1.78043 D9 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D10 -3.05448 0.00000 0.00000 0.00004 0.00004 -3.05445 D11 1.04968 0.00000 0.00000 0.00003 0.00003 1.04971 D12 -0.92852 0.00000 0.00000 -0.00002 -0.00002 -0.92854 D13 1.23548 0.00000 0.00000 0.00001 0.00001 1.23549 D14 -0.94354 0.00000 0.00000 0.00000 0.00000 -0.94354 D15 -2.92174 0.00000 0.00000 -0.00005 -0.00005 -2.92179 D16 -0.90885 0.00000 0.00000 0.00003 0.00003 -0.90882 D17 -3.08788 0.00000 0.00000 0.00002 0.00002 -3.08785 D18 1.21711 0.00000 0.00000 -0.00003 -0.00003 1.21709 D19 0.90867 0.00000 0.00000 0.00015 0.00015 0.90882 D20 3.08767 0.00000 0.00000 0.00018 0.00018 3.08785 D21 -1.21730 0.00000 0.00000 0.00021 0.00021 -1.21709 D22 -1.23569 0.00000 0.00000 0.00020 0.00020 -1.23549 D23 0.94331 0.00000 0.00000 0.00023 0.00023 0.94354 D24 2.92152 0.00000 0.00000 0.00027 0.00027 2.92179 D25 3.05427 0.00000 0.00000 0.00017 0.00017 3.05445 D26 -1.04991 0.00000 0.00000 0.00020 0.00020 -1.04971 D27 0.92830 0.00000 0.00000 0.00024 0.00024 0.92854 D28 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D29 -2.96258 0.00000 0.00000 -0.00003 -0.00003 -2.96261 D30 2.96268 0.00000 0.00000 -0.00006 -0.00006 2.96261 D31 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D32 -1.04069 0.00000 0.00000 0.00000 0.00000 -1.04069 D33 -2.97166 0.00000 0.00000 0.00007 0.00007 -2.97159 D34 0.58433 0.00000 0.00000 -0.00008 -0.00008 0.58425 D35 1.91876 0.00000 0.00000 -0.00005 -0.00005 1.91871 D36 -0.01221 0.00000 0.00000 0.00002 0.00002 -0.01219 D37 -2.73941 0.00000 0.00000 -0.00012 -0.00012 -2.73953 D38 1.04060 0.00000 0.00000 0.00009 0.00009 1.04069 D39 2.97160 0.00000 0.00000 0.00000 0.00000 2.97159 D40 -0.58425 0.00000 0.00000 0.00000 0.00000 -0.58425 D41 -1.91879 0.00000 0.00000 0.00008 0.00008 -1.91871 D42 0.01220 0.00000 0.00000 -0.00001 -0.00001 0.01219 D43 2.73954 0.00000 0.00000 -0.00001 -0.00001 2.73953 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000396 0.001800 YES RMS Displacement 0.000099 0.001200 YES Predicted change in Energy=-5.860917D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0828 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0833 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3818 -DE/DX = 0.0 ! ! R4 R(1,11) 2.1147 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0833 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0828 -DE/DX = 0.0 ! ! R7 R(4,14) 2.1147 -DE/DX = 0.0 ! ! R8 R(7,8) 1.4111 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0897 -DE/DX = 0.0 ! ! R10 R(7,14) 1.3798 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0897 -DE/DX = 0.0 ! ! R12 R(8,11) 1.3798 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0819 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0856 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0819 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0856 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.203 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.9007 -DE/DX = 0.0 ! ! A3 A(2,1,11) 89.6134 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.6505 -DE/DX = 0.0 ! ! A5 A(3,1,11) 90.0743 -DE/DX = 0.0 ! ! A6 A(4,1,11) 109.889 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.6502 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.9011 -DE/DX = 0.0 ! ! A9 A(1,4,14) 109.8887 -DE/DX = 0.0 ! ! A10 A(5,4,6) 114.203 -DE/DX = 0.0 ! ! A11 A(5,4,14) 90.08 -DE/DX = 0.0 ! ! A12 A(6,4,14) 89.6078 -DE/DX = 0.0 ! ! A13 A(8,7,9) 118.3415 -DE/DX = 0.0 ! ! A14 A(8,7,14) 120.7162 -DE/DX = 0.0 ! ! A15 A(9,7,14) 120.1387 -DE/DX = 0.0 ! ! A16 A(7,8,10) 118.3409 -DE/DX = 0.0 ! ! A17 A(7,8,11) 120.7159 -DE/DX = 0.0 ! ! A18 A(10,8,11) 120.1391 -DE/DX = 0.0 ! ! A19 A(1,11,8) 99.9224 -DE/DX = 0.0 ! ! A20 A(1,11,12) 102.0693 -DE/DX = 0.0 ! ! A21 A(1,11,13) 87.3935 -DE/DX = 0.0 ! ! A22 A(8,11,12) 120.9572 -DE/DX = 0.0 ! ! A23 A(8,11,13) 121.7692 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.364 -DE/DX = 0.0 ! ! A25 A(4,14,7) 99.9241 -DE/DX = 0.0 ! ! A26 A(4,14,15) 102.0678 -DE/DX = 0.0 ! ! A27 A(4,14,16) 87.4008 -DE/DX = 0.0 ! ! A28 A(7,14,15) 120.9556 -DE/DX = 0.0 ! ! A29 A(7,14,16) 121.7684 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.3636 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -155.4987 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0133 -DE/DX = 0.0 ! ! D3 D(2,1,4,14) 102.0209 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 0.013 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 155.5251 -DE/DX = 0.0 ! ! D6 D(3,1,4,14) -102.4673 -DE/DX = 0.0 ! ! D7 D(11,1,4,5) 102.4865 -DE/DX = 0.0 ! ! D8 D(11,1,4,6) -102.0014 -DE/DX = 0.0 ! ! D9 D(11,1,4,14) 0.0062 -DE/DX = 0.0 ! ! D10 D(2,1,11,8) -175.0089 -DE/DX = 0.0 ! ! D11 D(2,1,11,12) 60.142 -DE/DX = 0.0 ! ! D12 D(2,1,11,13) -53.2002 -DE/DX = 0.0 ! ! D13 D(3,1,11,8) 70.788 -DE/DX = 0.0 ! ! D14 D(3,1,11,12) -54.0611 -DE/DX = 0.0 ! ! D15 D(3,1,11,13) -167.4033 -DE/DX = 0.0 ! ! D16 D(4,1,11,8) -52.0732 -DE/DX = 0.0 ! ! D17 D(4,1,11,12) -176.9223 -DE/DX = 0.0 ! ! D18 D(4,1,11,13) 69.7355 -DE/DX = 0.0 ! ! D19 D(1,4,14,7) 52.0632 -DE/DX = 0.0 ! ! D20 D(1,4,14,15) 176.9107 -DE/DX = 0.0 ! ! D21 D(1,4,14,16) -69.746 -DE/DX = 0.0 ! ! D22 D(5,4,14,7) -70.8 -DE/DX = 0.0 ! ! D23 D(5,4,14,15) 54.0475 -DE/DX = 0.0 ! ! D24 D(5,4,14,16) 167.3908 -DE/DX = 0.0 ! ! D25 D(6,4,14,7) 174.9969 -DE/DX = 0.0 ! ! D26 D(6,4,14,15) -60.1556 -DE/DX = 0.0 ! ! D27 D(6,4,14,16) 53.1877 -DE/DX = 0.0 ! ! D28 D(9,7,8,10) 0.0012 -DE/DX = 0.0 ! ! D29 D(9,7,8,11) -169.7435 -DE/DX = 0.0 ! ! D30 D(14,7,8,10) 169.7488 -DE/DX = 0.0 ! ! D31 D(14,7,8,11) 0.0041 -DE/DX = 0.0 ! ! D32 D(8,7,14,4) -59.6271 -DE/DX = 0.0 ! ! D33 D(8,7,14,15) -170.2637 -DE/DX = 0.0 ! ! D34 D(8,7,14,16) 33.4796 -DE/DX = 0.0 ! ! D35 D(9,7,14,4) 109.9369 -DE/DX = 0.0 ! ! D36 D(9,7,14,15) -0.6997 -DE/DX = 0.0 ! ! D37 D(9,7,14,16) -156.9564 -DE/DX = 0.0 ! ! D38 D(7,8,11,1) 59.6221 -DE/DX = 0.0 ! ! D39 D(7,8,11,12) 170.2601 -DE/DX = 0.0 ! ! D40 D(7,8,11,13) -33.475 -DE/DX = 0.0 ! ! D41 D(10,8,11,1) -109.9388 -DE/DX = 0.0 ! ! D42 D(10,8,11,12) 0.6992 -DE/DX = 0.0 ! ! D43 D(10,8,11,13) 156.9641 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.456259 0.691243 -0.254047 2 1 0 1.983711 1.247514 0.510676 3 1 0 1.292442 1.243417 -1.171579 4 6 0 1.456655 -0.690507 -0.253958 5 1 0 1.293362 -1.242891 -1.171464 6 1 0 1.984247 -1.246385 0.510957 7 6 0 -1.260003 -0.705854 -0.285097 8 6 0 -1.260412 0.705224 -0.285046 9 1 0 -1.846043 -1.223292 -1.044177 10 1 0 -1.846772 1.222368 -1.044083 11 6 0 -0.380023 1.410203 0.509713 12 1 0 -0.266716 2.480656 0.400857 13 1 0 -0.064292 1.040365 1.480265 14 6 0 -0.379256 -1.410393 0.509680 15 1 0 -0.265387 -2.480787 0.400769 16 1 0 -0.063874 -1.040469 1.480311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082795 0.000000 3 H 1.083327 1.818750 0.000000 4 C 1.381750 2.149041 2.146871 0.000000 5 H 2.146873 3.083552 2.486308 1.083333 0.000000 6 H 2.149047 2.493899 3.083608 1.082797 1.818756 7 C 3.054656 3.869184 3.331739 2.716880 2.755672 8 C 2.716884 3.384019 2.755477 3.054748 3.332064 9 H 3.898070 4.815544 3.993867 3.437458 3.142045 10 H 3.437479 4.134067 3.141873 3.898207 3.994267 11 C 2.114749 2.369326 2.377330 2.893020 3.558860 12 H 2.568957 2.568486 2.536590 3.668115 4.332533 13 H 2.332767 2.275375 2.985671 2.883874 3.753418 14 C 2.892969 3.556414 3.558639 2.114698 2.377384 15 H 3.668054 4.355542 4.332298 2.568891 2.536533 16 H 2.884030 3.219885 3.753432 2.332846 2.985796 6 7 8 9 10 6 H 0.000000 7 C 3.383938 0.000000 8 C 3.869136 1.411078 0.000000 9 H 4.134017 1.089673 2.153699 0.000000 10 H 4.815558 2.153694 1.089676 2.445660 0.000000 11 C 3.556295 2.425651 1.379754 3.391030 2.144975 12 H 4.355432 3.407491 2.147104 4.278040 2.483489 13 H 3.219518 2.755995 2.158552 3.830351 3.095592 14 C 2.369187 1.379768 2.425667 2.144981 3.391049 15 H 2.568413 2.147105 3.407504 2.483473 4.278052 16 H 2.275269 2.158554 2.756018 3.095576 3.830368 11 12 13 14 15 11 C 0.000000 12 H 1.081923 0.000000 13 H 1.085559 1.811225 0.000000 14 C 2.820596 3.894197 2.654704 0.000000 15 H 3.894203 4.961443 3.688396 1.081929 0.000000 16 H 2.654770 3.688453 2.080834 1.085557 1.811225 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.456259 -0.691244 -0.254047 2 1 0 -1.983710 -1.247515 0.510676 3 1 0 -1.292441 -1.243418 -1.171579 4 6 0 -1.456655 0.690506 -0.253958 5 1 0 -1.293363 1.242890 -1.171464 6 1 0 -1.984248 1.246384 0.510957 7 6 0 1.260003 0.705854 -0.285097 8 6 0 1.260412 -0.705224 -0.285046 9 1 0 1.846042 1.223293 -1.044177 10 1 0 1.846773 -1.222367 -1.044083 11 6 0 0.380024 -1.410203 0.509713 12 1 0 0.266717 -2.480656 0.400857 13 1 0 0.064293 -1.040365 1.480265 14 6 0 0.379255 1.410393 0.509680 15 1 0 0.265386 2.480787 0.400769 16 1 0 0.063873 1.040469 1.480311 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3990636 3.8662641 2.4556319 1|1| IMPERIAL COLLEGE-CHWS-278|FTS|RPM6|ZDO|C6H10|RS5215|14-Nov-2017|0 ||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=u ltrafine pop=full gfprint||Title Card Required||0,1|C,1.456259,0.69124 3,-0.254047|H,1.983711,1.247514,0.510676|H,1.292442,1.243417,-1.171579 |C,1.456655,-0.690507,-0.253958|H,1.293362,-1.242891,-1.171464|H,1.984 247,-1.246385,0.510957|C,-1.260003,-0.705854,-0.285097|C,-1.260412,0.7 05224,-0.285046|H,-1.846043,-1.223292,-1.044177|H,-1.846772,1.222368,- 1.044083|C,-0.380023,1.410203,0.509713|H,-0.266716,2.480656,0.400857|H ,-0.064292,1.040365,1.480265|C,-0.379256,-1.410393,0.50968|H,-0.265387 ,-2.480787,0.400769|H,-0.063874,-1.040469,1.480311||Version=EM64W-G09R evD.01|State=1-A|HF=0.1128602|RMSD=7.457e-009|RMSF=6.395e-006|Dipole=0 .2091808,0.0000228,0.0581459|Polar=0.,0.,0.,0.,0.,0.|PG=C01 [X(C6H10)] ||@ THERE IS MORE TO LIFE THAN INCREASING ITS SPEED. -- GANDHI Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 12:00:10 2017. 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: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\TS opt jmol pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.456259,0.691243,-0.254047 H,0,1.983711,1.247514,0.510676 H,0,1.292442,1.243417,-1.171579 C,0,1.456655,-0.690507,-0.253958 H,0,1.293362,-1.242891,-1.171464 H,0,1.984247,-1.246385,0.510957 C,0,-1.260003,-0.705854,-0.285097 C,0,-1.260412,0.705224,-0.285046 H,0,-1.846043,-1.223292,-1.044177 H,0,-1.846772,1.222368,-1.044083 C,0,-0.380023,1.410203,0.509713 H,0,-0.266716,2.480656,0.400857 H,0,-0.064292,1.040365,1.480265 C,0,-0.379256,-1.410393,0.50968 H,0,-0.265387,-2.480787,0.400769 H,0,-0.063874,-1.040469,1.480311 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0828 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0833 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3818 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.1147 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0833 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0828 calculate D2E/DX2 analytically ! ! R7 R(4,14) 2.1147 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.4111 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0897 calculate D2E/DX2 analytically ! ! R10 R(7,14) 1.3798 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.0897 calculate D2E/DX2 analytically ! ! R12 R(8,11) 1.3798 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0819 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0856 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0819 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0856 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.203 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.9007 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 89.6134 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 120.6505 calculate D2E/DX2 analytically ! ! A5 A(3,1,11) 90.0743 calculate D2E/DX2 analytically ! ! A6 A(4,1,11) 109.889 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 120.6502 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.9011 calculate D2E/DX2 analytically ! ! A9 A(1,4,14) 109.8887 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 114.203 calculate D2E/DX2 analytically ! ! A11 A(5,4,14) 90.08 calculate D2E/DX2 analytically ! ! A12 A(6,4,14) 89.6078 calculate D2E/DX2 analytically ! ! A13 A(8,7,9) 118.3415 calculate D2E/DX2 analytically ! ! A14 A(8,7,14) 120.7162 calculate D2E/DX2 analytically ! ! A15 A(9,7,14) 120.1387 calculate D2E/DX2 analytically ! ! A16 A(7,8,10) 118.3409 calculate D2E/DX2 analytically ! ! A17 A(7,8,11) 120.7159 calculate D2E/DX2 analytically ! ! A18 A(10,8,11) 120.1391 calculate D2E/DX2 analytically ! ! A19 A(1,11,8) 99.9224 calculate D2E/DX2 analytically ! ! A20 A(1,11,12) 102.0693 calculate D2E/DX2 analytically ! ! A21 A(1,11,13) 87.3935 calculate D2E/DX2 analytically ! ! A22 A(8,11,12) 120.9572 calculate D2E/DX2 analytically ! ! A23 A(8,11,13) 121.7692 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 113.364 calculate D2E/DX2 analytically ! ! A25 A(4,14,7) 99.9241 calculate D2E/DX2 analytically ! ! A26 A(4,14,15) 102.0678 calculate D2E/DX2 analytically ! ! A27 A(4,14,16) 87.4008 calculate D2E/DX2 analytically ! ! A28 A(7,14,15) 120.9556 calculate D2E/DX2 analytically ! ! A29 A(7,14,16) 121.7684 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.3636 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -155.4987 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0133 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,14) 102.0209 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) 0.013 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) 155.5251 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,14) -102.4673 calculate D2E/DX2 analytically ! ! D7 D(11,1,4,5) 102.4865 calculate D2E/DX2 analytically ! ! D8 D(11,1,4,6) -102.0014 calculate D2E/DX2 analytically ! ! D9 D(11,1,4,14) 0.0062 calculate D2E/DX2 analytically ! ! D10 D(2,1,11,8) -175.0089 calculate D2E/DX2 analytically ! ! D11 D(2,1,11,12) 60.142 calculate D2E/DX2 analytically ! ! D12 D(2,1,11,13) -53.2002 calculate D2E/DX2 analytically ! ! D13 D(3,1,11,8) 70.788 calculate D2E/DX2 analytically ! ! D14 D(3,1,11,12) -54.0611 calculate D2E/DX2 analytically ! ! D15 D(3,1,11,13) -167.4033 calculate D2E/DX2 analytically ! ! D16 D(4,1,11,8) -52.0732 calculate D2E/DX2 analytically ! ! D17 D(4,1,11,12) -176.9223 calculate D2E/DX2 analytically ! ! D18 D(4,1,11,13) 69.7355 calculate D2E/DX2 analytically ! ! D19 D(1,4,14,7) 52.0632 calculate D2E/DX2 analytically ! ! D20 D(1,4,14,15) 176.9107 calculate D2E/DX2 analytically ! ! D21 D(1,4,14,16) -69.746 calculate D2E/DX2 analytically ! ! D22 D(5,4,14,7) -70.8 calculate D2E/DX2 analytically ! ! D23 D(5,4,14,15) 54.0475 calculate D2E/DX2 analytically ! ! D24 D(5,4,14,16) 167.3908 calculate D2E/DX2 analytically ! ! D25 D(6,4,14,7) 174.9969 calculate D2E/DX2 analytically ! ! D26 D(6,4,14,15) -60.1556 calculate D2E/DX2 analytically ! ! D27 D(6,4,14,16) 53.1877 calculate D2E/DX2 analytically ! ! D28 D(9,7,8,10) 0.0012 calculate D2E/DX2 analytically ! ! D29 D(9,7,8,11) -169.7435 calculate D2E/DX2 analytically ! ! D30 D(14,7,8,10) 169.7488 calculate D2E/DX2 analytically ! ! D31 D(14,7,8,11) 0.0041 calculate D2E/DX2 analytically ! ! D32 D(8,7,14,4) -59.6271 calculate D2E/DX2 analytically ! ! D33 D(8,7,14,15) -170.2637 calculate D2E/DX2 analytically ! ! D34 D(8,7,14,16) 33.4796 calculate D2E/DX2 analytically ! ! D35 D(9,7,14,4) 109.9369 calculate D2E/DX2 analytically ! ! D36 D(9,7,14,15) -0.6997 calculate D2E/DX2 analytically ! ! D37 D(9,7,14,16) -156.9564 calculate D2E/DX2 analytically ! ! D38 D(7,8,11,1) 59.6221 calculate D2E/DX2 analytically ! ! D39 D(7,8,11,12) 170.2601 calculate D2E/DX2 analytically ! ! D40 D(7,8,11,13) -33.475 calculate D2E/DX2 analytically ! ! D41 D(10,8,11,1) -109.9388 calculate D2E/DX2 analytically ! ! D42 D(10,8,11,12) 0.6992 calculate D2E/DX2 analytically ! ! D43 D(10,8,11,13) 156.9641 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 1.456259 0.691243 -0.254047 2 1 0 1.983711 1.247514 0.510676 3 1 0 1.292442 1.243417 -1.171579 4 6 0 1.456655 -0.690507 -0.253958 5 1 0 1.293362 -1.242891 -1.171464 6 1 0 1.984247 -1.246385 0.510957 7 6 0 -1.260003 -0.705854 -0.285097 8 6 0 -1.260412 0.705224 -0.285046 9 1 0 -1.846043 -1.223292 -1.044177 10 1 0 -1.846772 1.222368 -1.044083 11 6 0 -0.380023 1.410203 0.509713 12 1 0 -0.266716 2.480656 0.400857 13 1 0 -0.064292 1.040365 1.480265 14 6 0 -0.379256 -1.410393 0.509680 15 1 0 -0.265387 -2.480787 0.400769 16 1 0 -0.063874 -1.040469 1.480311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082795 0.000000 3 H 1.083327 1.818750 0.000000 4 C 1.381750 2.149041 2.146871 0.000000 5 H 2.146873 3.083552 2.486308 1.083333 0.000000 6 H 2.149047 2.493899 3.083608 1.082797 1.818756 7 C 3.054656 3.869184 3.331739 2.716880 2.755672 8 C 2.716884 3.384019 2.755477 3.054748 3.332064 9 H 3.898070 4.815544 3.993867 3.437458 3.142045 10 H 3.437479 4.134067 3.141873 3.898207 3.994267 11 C 2.114749 2.369326 2.377330 2.893020 3.558860 12 H 2.568957 2.568486 2.536590 3.668115 4.332533 13 H 2.332767 2.275375 2.985671 2.883874 3.753418 14 C 2.892969 3.556414 3.558639 2.114698 2.377384 15 H 3.668054 4.355542 4.332298 2.568891 2.536533 16 H 2.884030 3.219885 3.753432 2.332846 2.985796 6 7 8 9 10 6 H 0.000000 7 C 3.383938 0.000000 8 C 3.869136 1.411078 0.000000 9 H 4.134017 1.089673 2.153699 0.000000 10 H 4.815558 2.153694 1.089676 2.445660 0.000000 11 C 3.556295 2.425651 1.379754 3.391030 2.144975 12 H 4.355432 3.407491 2.147104 4.278040 2.483489 13 H 3.219518 2.755995 2.158552 3.830351 3.095592 14 C 2.369187 1.379768 2.425667 2.144981 3.391049 15 H 2.568413 2.147105 3.407504 2.483473 4.278052 16 H 2.275269 2.158554 2.756018 3.095576 3.830368 11 12 13 14 15 11 C 0.000000 12 H 1.081923 0.000000 13 H 1.085559 1.811225 0.000000 14 C 2.820596 3.894197 2.654704 0.000000 15 H 3.894203 4.961443 3.688396 1.081929 0.000000 16 H 2.654770 3.688453 2.080834 1.085557 1.811225 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.456259 -0.691244 -0.254047 2 1 0 -1.983710 -1.247515 0.510676 3 1 0 -1.292441 -1.243418 -1.171579 4 6 0 -1.456655 0.690506 -0.253958 5 1 0 -1.293363 1.242890 -1.171464 6 1 0 -1.984248 1.246384 0.510957 7 6 0 1.260003 0.705854 -0.285097 8 6 0 1.260412 -0.705224 -0.285046 9 1 0 1.846042 1.223293 -1.044177 10 1 0 1.846773 -1.222367 -1.044083 11 6 0 0.380024 -1.410203 0.509713 12 1 0 0.266717 -2.480656 0.400857 13 1 0 0.064293 -1.040365 1.480265 14 6 0 0.379255 1.410393 0.509680 15 1 0 0.265386 2.480787 0.400769 16 1 0 0.063873 1.040469 1.480311 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3990636 3.8662641 2.4556319 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.751930086111 -1.306261732188 -0.480079337043 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 -3.748669363428 -2.357462100238 0.965037700476 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 -2.442360273332 -2.349719207645 -2.213963535202 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 -2.752679786132 1.304867351535 -0.479911151417 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 -2.444101283791 2.348721993446 -2.213746216697 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 12 - 12 -3.749684726569 2.355324012308 0.965568713519 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 13 - 16 2.381059815381 1.333871669049 -0.538755333469 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 C8 Shell 8 SP 6 bf 17 - 20 2.381834110888 -1.332679302686 -0.538658957437 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 3.488514405831 2.311688360206 -1.973208646420 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 3.489894438341 -2.309939253225 -1.973031012164 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 C11 Shell 11 SP 6 bf 23 - 26 0.718140708688 -2.664897414050 0.963217894210 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 H12 Shell 12 S 6 bf 27 - 27 0.504022569916 -4.687760534394 0.757509866288 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 0.121495220742 -1.966005193213 2.797295371934 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 29 - 32 0.716688495251 2.665256556702 0.963155533247 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 0.501506210118 4.688007958211 0.757343570388 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 0.120703254379 1.966201194369 2.797382299336 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0467761059 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\TS opt jmol pm6.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860185542 A.U. after 2 cycles NFock= 1 Conv=0.92D-09 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.53D-01 Max=3.92D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.89D-03 Max=3.27D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.42D-04 Max=8.91D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.45D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.47D-07 Max=1.94D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 19 RMS=3.98D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.81D-09 Max=3.37D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 54.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22902 0.23496 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24927 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75184 1 1 C 1S 0.27704 0.50617 -0.11938 -0.12802 -0.40900 2 1PX 0.04591 -0.04490 -0.03284 0.05741 0.03687 3 1PY 0.06287 0.14401 0.08514 -0.08312 0.27845 4 1PZ 0.01256 -0.00509 -0.01092 0.06219 0.00322 5 2 H 1S 0.11320 0.21068 -0.07934 -0.01906 -0.28970 6 3 H 1S 0.11892 0.19662 -0.08208 -0.05942 -0.27196 7 4 C 1S 0.27704 0.50619 0.11931 -0.12798 0.40901 8 1PX 0.04594 -0.04481 0.03280 0.05736 -0.03704 9 1PY -0.06284 -0.14402 0.08518 0.08317 0.27843 10 1PZ 0.01256 -0.00510 0.01093 0.06220 -0.00317 11 5 H 1S 0.11891 0.19664 0.08205 -0.05940 0.27196 12 6 H 1S 0.11321 0.21069 0.07931 -0.01902 0.28971 13 7 C 1S 0.42078 -0.30400 0.28786 -0.26961 -0.18317 14 1PX -0.08915 -0.01588 -0.08316 -0.14994 -0.01598 15 1PY -0.06854 0.06945 0.20464 0.20392 -0.12115 16 1PZ 0.05899 -0.01161 0.06470 0.17737 -0.00871 17 8 C 1S 0.42079 -0.30404 -0.28781 -0.26959 0.18320 18 1PX -0.08920 -0.01582 0.08305 -0.14983 0.01608 19 1PY 0.06849 -0.06943 0.20469 -0.20401 -0.12112 20 1PZ 0.05899 -0.01161 -0.06470 0.17738 0.00870 21 9 H 1S 0.13873 -0.12362 0.13520 -0.18305 -0.11909 22 10 H 1S 0.13873 -0.12364 -0.13518 -0.18303 0.11911 23 11 C 1S 0.34935 -0.08935 -0.47057 0.36870 0.04131 24 1PX 0.04145 -0.11782 -0.05603 -0.05844 0.16477 25 1PY 0.09847 -0.03985 0.01111 -0.08497 0.02312 26 1PZ -0.05785 0.03548 0.05756 0.12101 -0.05069 27 12 H 1S 0.12145 -0.01631 -0.22680 0.21653 -0.00735 28 13 H 1S 0.16152 -0.00775 -0.17524 0.23629 -0.03399 29 14 C 1S 0.34935 -0.08927 0.47059 0.36869 -0.04135 30 1PX 0.04150 -0.11784 0.05604 -0.05849 -0.16478 31 1PY -0.09844 0.03979 0.01113 0.08495 0.02303 32 1PZ -0.05785 0.03547 -0.05756 0.12102 0.05068 33 15 H 1S 0.12145 -0.01628 0.22681 0.21652 0.00733 34 16 H 1S 0.16151 -0.00773 0.17526 0.23629 0.03396 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51234 1 1 C 1S -0.14379 -0.01035 -0.00305 -0.02074 0.02208 2 1PX 0.03181 0.00560 -0.20020 0.10988 0.11559 3 1PY 0.09367 0.09570 -0.04474 -0.19081 0.56140 4 1PZ 0.04973 0.13628 0.42616 -0.22205 -0.02990 5 2 H 1S -0.07765 0.02116 0.28216 -0.07455 -0.25523 6 3 H 1S -0.12474 -0.11913 -0.24208 0.19877 -0.17004 7 4 C 1S 0.14379 -0.01035 -0.00306 -0.02074 0.02208 8 1PX -0.03187 0.00565 -0.20018 0.10973 0.11590 9 1PY 0.09364 -0.09571 0.04456 0.19091 -0.56133 10 1PZ -0.04971 0.13629 0.42619 -0.22202 -0.02996 11 5 H 1S 0.12473 -0.11914 -0.24208 0.19876 -0.17006 12 6 H 1S 0.07764 0.02118 0.28216 -0.07453 -0.25520 13 7 C 1S 0.28060 -0.00137 0.02505 -0.01989 -0.01978 14 1PX 0.07040 -0.13018 0.20767 0.18654 0.14024 15 1PY 0.16665 -0.29726 -0.03797 -0.28609 0.05526 16 1PZ -0.11741 0.23168 -0.13231 -0.16006 -0.07082 17 8 C 1S -0.28060 -0.00137 0.02505 -0.01989 -0.01978 18 1PX -0.07050 -0.13035 0.20765 0.18637 0.14033 19 1PY 0.16662 0.29720 0.03808 0.28618 -0.05519 20 1PZ 0.11739 0.23166 -0.13231 -0.16008 -0.07089 21 9 H 1S 0.25961 -0.24394 0.13830 0.04718 0.10219 22 10 H 1S -0.25960 -0.24393 0.13830 0.04718 0.10225 23 11 C 1S 0.23979 -0.06008 -0.00923 -0.00421 0.02876 24 1PX -0.14988 -0.01561 -0.08309 -0.24090 -0.00979 25 1PY -0.11922 0.34621 -0.09876 -0.04825 -0.04913 26 1PZ 0.25303 0.15535 0.15882 0.30679 0.14788 27 12 H 1S 0.18741 -0.26312 0.05772 0.03527 0.03395 28 13 H 1S 0.24395 0.14804 0.10464 0.23684 0.10528 29 14 C 1S -0.23980 -0.06008 -0.00923 -0.00422 0.02878 30 1PX 0.14991 -0.01541 -0.08313 -0.24089 -0.00977 31 1PY -0.11915 -0.34621 0.09871 0.04813 0.04898 32 1PZ -0.25304 0.15537 0.15884 0.30682 0.14791 33 15 H 1S -0.18741 -0.26312 0.05770 0.03525 0.03385 34 16 H 1S -0.24395 0.14804 0.10465 0.23685 0.10534 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 1 1 C 1S 0.02235 0.01003 0.00113 0.00357 0.00033 2 1PX -0.00024 -0.30371 0.11810 -0.16848 -0.15841 3 1PY -0.00344 -0.03419 -0.00193 0.10860 -0.00105 4 1PZ 0.04549 -0.18846 -0.27046 -0.04912 0.37586 5 2 H 1S 0.03493 0.02582 -0.20533 -0.00873 0.28240 6 3 H 1S -0.02452 0.09086 0.20010 -0.03142 -0.27946 7 4 C 1S -0.02235 0.01004 -0.00105 0.00357 -0.00035 8 1PX 0.00029 -0.30281 -0.12018 -0.16832 0.15862 9 1PY -0.00361 0.03405 -0.00175 -0.10869 -0.00087 10 1PZ -0.04548 -0.19060 0.26913 -0.04936 -0.37576 11 5 H 1S 0.02446 0.09250 -0.19942 -0.03123 0.27943 12 6 H 1S -0.03501 0.02416 0.20551 -0.00893 -0.28242 13 7 C 1S -0.06369 0.02286 0.06565 0.04697 0.02026 14 1PX 0.14278 0.28374 0.25221 0.04253 0.14702 15 1PY 0.00408 0.18477 0.02622 -0.38706 -0.00523 16 1PZ -0.20135 0.27691 -0.20575 0.19831 -0.13775 17 8 C 1S 0.06368 0.02333 -0.06551 0.04693 -0.02031 18 1PX -0.14275 0.28555 -0.25018 0.04207 -0.14729 19 1PY 0.00401 -0.18477 0.02459 0.38710 -0.00553 20 1PZ 0.20129 0.27553 0.20767 0.19849 0.13734 21 9 H 1S 0.12694 0.05350 0.27289 -0.22236 0.16198 22 10 H 1S -0.12690 0.05537 -0.27241 -0.22262 -0.16181 23 11 C 1S 0.05073 -0.00720 0.05267 0.00575 0.01052 24 1PX 0.08730 0.31252 0.11497 0.07439 0.10585 25 1PY 0.48471 0.04646 -0.01111 -0.32992 -0.05671 26 1PZ 0.11767 0.22729 -0.29388 -0.03757 -0.23677 27 12 H 1S -0.34735 -0.08511 0.05343 0.26974 0.06246 28 13 H 1S 0.18671 0.09191 -0.20011 -0.15863 -0.18443 29 14 C 1S -0.05073 -0.00685 -0.05273 0.00571 -0.01051 30 1PX -0.08760 0.31333 -0.11268 0.07407 -0.10608 31 1PY 0.48468 -0.04620 -0.01160 0.32991 -0.05705 32 1PZ -0.11764 0.22527 0.29553 -0.03726 0.23670 33 15 H 1S 0.34737 -0.08474 -0.05415 0.26967 -0.06267 34 16 H 1S -0.18667 0.09057 0.20081 -0.15838 0.18456 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01732 0.03067 0.09826 1 1 C 1S 0.02571 0.07508 0.04538 -0.07011 -0.05849 2 1PX -0.21698 0.47777 0.21426 -0.48712 -0.34846 3 1PY -0.02296 -0.09985 -0.04212 0.07017 0.05623 4 1PZ -0.10858 0.18606 0.09092 -0.19700 -0.14648 5 2 H 1S 0.05222 0.01001 0.04854 0.04309 -0.00077 6 3 H 1S 0.07571 0.02332 0.04273 0.03128 0.00194 7 4 C 1S -0.02540 0.07518 0.04534 0.07014 0.05849 8 1PX 0.21898 0.47686 0.21399 0.48722 0.34848 9 1PY -0.02243 0.10019 0.04220 0.07044 0.05641 10 1PZ 0.10930 0.18547 0.09077 0.19696 0.14641 11 5 H 1S -0.07563 0.02369 0.04276 -0.03129 -0.00197 12 6 H 1S -0.05217 0.01017 0.04856 -0.04303 0.00081 13 7 C 1S 0.00050 0.00636 -0.00425 0.01676 -0.05367 14 1PX -0.20585 0.34224 -0.22896 0.34358 -0.30370 15 1PY -0.03530 0.02201 -0.04742 0.00937 -0.00299 16 1PZ -0.25351 0.29715 -0.20909 0.29244 -0.29854 17 8 C 1S -0.00047 0.00637 -0.00425 -0.01677 0.05368 18 1PX 0.20729 0.34135 -0.22881 -0.34368 0.30369 19 1PY -0.03525 -0.02165 0.04727 0.00919 -0.00280 20 1PZ 0.25475 0.29612 -0.20896 -0.29256 0.29855 21 9 H 1S 0.05373 -0.00675 -0.03356 -0.01098 0.00100 22 10 H 1S -0.05375 -0.00655 -0.03355 0.01096 -0.00100 23 11 C 1S -0.05762 -0.04435 -0.08130 0.01819 0.04925 24 1PX 0.46812 0.03426 0.47984 0.03034 -0.34799 25 1PY -0.15999 -0.03792 -0.14454 0.00640 0.09809 26 1PZ 0.26434 -0.04309 0.28366 0.02159 -0.17992 27 12 H 1S 0.04134 0.00865 0.00710 0.00184 0.02128 28 13 H 1S -0.00682 -0.09705 0.01200 0.07276 -0.01733 29 14 C 1S 0.05745 -0.04459 -0.08130 -0.01823 -0.04927 30 1PX -0.46790 0.03616 0.47980 -0.03009 0.34796 31 1PY -0.16010 0.03859 0.14481 0.00646 0.09830 32 1PZ -0.26445 -0.04197 0.28360 -0.02143 0.17989 33 15 H 1S -0.04130 0.00881 0.00710 -0.00185 -0.02128 34 16 H 1S 0.00641 -0.09706 0.01205 -0.07276 0.01734 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20970 0.21010 0.21629 1 1 C 1S 0.01089 0.00309 0.20518 -0.02474 -0.01618 2 1PX 0.00022 0.01142 0.06785 0.17227 -0.00053 3 1PY 0.02360 -0.00185 0.62748 0.02192 0.01619 4 1PZ 0.00048 -0.00453 0.02640 -0.39924 0.04774 5 2 H 1S 0.00908 0.00537 0.16512 0.41254 -0.02803 6 3 H 1S 0.00328 -0.00746 0.16697 -0.36557 0.06336 7 4 C 1S -0.01088 0.00309 -0.20513 -0.02512 -0.01620 8 1PX -0.00023 0.01142 -0.06852 0.17204 -0.00048 9 1PY 0.02360 0.00187 0.62749 -0.02069 -0.01621 10 1PZ -0.00049 -0.00453 -0.02562 -0.39938 0.04773 11 5 H 1S -0.00329 -0.00746 -0.16635 -0.36587 0.06337 12 6 H 1S -0.00907 0.00537 -0.16585 0.41229 -0.02799 13 7 C 1S -0.14336 0.07216 0.00621 0.02414 0.24214 14 1PX -0.05733 -0.29671 -0.00661 -0.00119 -0.07242 15 1PY 0.56920 0.06214 -0.03705 0.01720 0.15066 16 1PZ 0.04736 0.29521 -0.00635 0.00459 0.06977 17 8 C 1S 0.14337 0.07209 -0.00625 0.02408 0.24181 18 1PX 0.05695 -0.29668 0.00663 -0.00117 -0.07214 19 1PY 0.56922 -0.06238 -0.03702 -0.01729 -0.15072 20 1PZ -0.04735 0.29519 0.00634 0.00459 0.06963 21 9 H 1S -0.11078 0.31078 0.01453 -0.02077 -0.16612 22 10 H 1S 0.11082 0.31078 -0.01450 -0.02078 -0.16606 23 11 C 1S 0.03956 -0.14403 -0.02920 -0.01869 -0.14522 24 1PX 0.12994 -0.22018 -0.00107 -0.00918 -0.10913 25 1PY 0.22598 -0.08936 0.00196 -0.04001 -0.40401 26 1PZ -0.02698 0.31185 -0.00551 -0.01830 -0.08003 27 12 H 1S 0.24694 0.04556 0.02660 -0.02825 -0.29834 28 13 H 1S -0.07522 -0.20584 0.01953 0.03865 0.28608 29 14 C 1S -0.03957 -0.14405 0.02923 -0.01867 -0.14539 30 1PX -0.13010 -0.22021 0.00108 -0.00922 -0.10956 31 1PY 0.22594 0.08924 0.00190 0.04002 0.40402 32 1PZ 0.02702 0.31189 0.00553 -0.01832 -0.07980 33 15 H 1S -0.24695 0.04561 -0.02656 -0.02829 -0.29825 34 16 H 1S 0.07519 -0.20586 -0.01959 0.03865 0.28595 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22902 0.23496 0.23825 1 1 C 1S -0.00711 0.08897 0.09915 -0.47076 -0.02692 2 1PX 0.01919 -0.03852 -0.02247 0.13201 -0.00494 3 1PY -0.00765 0.02379 -0.06794 -0.03106 -0.04028 4 1PZ 0.00278 0.01454 -0.01958 -0.06233 0.02914 5 2 H 1S 0.00308 -0.07167 -0.07819 0.40770 -0.02315 6 3 H 1S 0.00440 -0.03592 -0.10350 0.25299 0.01894 7 4 C 1S 0.00711 -0.08897 0.09927 0.47080 0.02691 8 1PX -0.01918 0.03849 -0.02254 -0.13198 0.00496 9 1PY -0.00767 0.02381 0.06790 -0.03111 -0.04027 10 1PZ -0.00275 -0.01451 -0.01958 0.06233 -0.02914 11 5 H 1S -0.00438 0.03596 -0.10357 -0.25304 -0.01893 12 6 H 1S -0.00310 0.07163 -0.07826 -0.40774 0.02315 13 7 C 1S -0.35205 0.34035 -0.00626 0.07374 0.15142 14 1PX 0.24863 0.13157 0.05829 0.04255 -0.07857 15 1PY -0.03109 -0.05534 -0.03322 0.00483 -0.28454 16 1PZ -0.17392 -0.15558 -0.08052 -0.07039 0.10166 17 8 C 1S 0.35223 -0.34040 -0.00636 -0.07373 -0.15147 18 1PX -0.24871 -0.13153 0.05829 -0.04257 0.07872 19 1PY -0.03133 -0.05538 0.03319 0.00479 -0.28446 20 1PZ 0.17400 0.15558 -0.08050 0.07041 -0.10162 21 9 H 1S 0.04808 -0.39974 -0.05174 -0.11426 0.11030 22 10 H 1S -0.04816 0.39978 -0.05169 0.11426 -0.11023 23 11 C 1S -0.21336 0.16694 0.39966 -0.00833 -0.18661 24 1PX -0.23205 -0.01933 -0.04581 -0.01076 0.05076 25 1PY -0.03893 0.11584 -0.14261 0.01528 0.36980 26 1PZ 0.34142 0.15110 0.14481 -0.01122 0.00777 27 12 H 1S 0.14841 0.00136 -0.38435 0.00008 0.43426 28 13 H 1S -0.20143 -0.31411 -0.32125 -0.00299 0.02470 29 14 C 1S 0.21326 -0.16694 0.39968 0.00821 0.18656 30 1PX 0.23194 0.01927 -0.04587 0.01076 -0.05092 31 1PY -0.03848 0.11579 0.14267 0.01527 0.36972 32 1PZ -0.34148 -0.15114 0.14484 0.01117 -0.00783 33 15 H 1S -0.14868 -0.00132 -0.38441 0.00001 -0.43418 34 16 H 1S 0.20163 0.31412 -0.32127 0.00310 -0.02465 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24445 0.24462 0.24927 1 1 C 1S -0.04510 0.10423 -0.36022 0.06482 2 1PX 0.00377 0.16449 0.05069 0.01035 3 1PY 0.03323 0.00787 0.27289 -0.01622 4 1PZ 0.00747 -0.45072 0.05172 0.00113 5 2 H 1S 0.04085 0.27415 0.32890 -0.05599 6 3 H 1S 0.04566 -0.42283 0.37821 -0.05672 7 4 C 1S -0.04509 -0.11093 -0.35815 -0.06475 8 1PX 0.00379 -0.16344 0.05388 -0.01035 9 1PY -0.03322 0.00263 -0.27296 -0.01617 10 1PZ 0.00747 0.45160 0.04327 -0.00116 11 5 H 1S 0.04564 0.42978 0.37023 0.05664 12 6 H 1S 0.04084 -0.26795 0.33388 0.05595 13 7 C 1S -0.29822 0.01282 0.01748 0.06279 14 1PX -0.06800 -0.00993 0.03864 0.19796 15 1PY -0.24346 -0.02357 0.01520 0.05208 16 1PZ 0.12821 0.01371 -0.02882 -0.26130 17 8 C 1S -0.29821 -0.01249 0.01769 -0.06279 18 1PX -0.06812 0.01067 0.03841 -0.19802 19 1PY 0.24346 -0.02385 -0.01474 0.05199 20 1PZ 0.12818 -0.01425 -0.02849 0.26130 21 9 H 1S 0.39638 0.01043 -0.05148 -0.28377 22 10 H 1S 0.39637 -0.01139 -0.05120 0.28379 23 11 C 1S 0.09242 0.00211 0.10167 -0.31169 24 1PX 0.12671 0.00420 -0.04626 0.02352 25 1PY -0.14317 0.02448 0.01104 -0.08959 26 1PZ -0.22876 0.01095 0.05682 -0.17360 27 12 H 1S -0.19918 0.02380 -0.06185 0.10422 28 13 H 1S 0.17203 -0.01714 -0.12819 0.38437 29 14 C 1S 0.09239 -0.00019 0.10176 0.31165 30 1PX 0.12661 -0.00508 -0.04616 -0.02343 31 1PY 0.14318 0.02429 -0.01152 -0.08957 32 1PZ -0.22875 -0.00989 0.05705 0.17358 33 15 H 1S -0.19912 -0.02498 -0.06144 -0.10421 34 16 H 1S 0.17201 0.01475 -0.12857 -0.38431 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11900 2 1PX -0.01109 1.02284 3 1PY -0.05838 0.00965 1.02276 4 1PZ -0.00607 -0.03901 0.00813 1.11573 5 2 H 1S 0.55473 -0.38376 -0.39873 0.59514 0.86255 6 3 H 1S 0.55444 0.14444 -0.39644 -0.69515 -0.01058 7 4 C 1S 0.30558 0.07385 0.49434 0.03031 -0.00971 8 1PX 0.07414 0.66167 -0.05143 0.22471 -0.01903 9 1PY -0.49430 0.05214 -0.64642 0.02011 0.01500 10 1PZ 0.03024 0.22463 -0.02008 0.19349 -0.01896 11 5 H 1S -0.00745 -0.01685 -0.01203 0.00264 0.07692 12 6 H 1S -0.00971 -0.01901 -0.01501 -0.01896 -0.02606 13 7 C 1S -0.00625 -0.01331 0.00012 -0.00548 0.00204 14 1PX 0.03934 0.21619 -0.02927 0.08629 -0.00865 15 1PY 0.00580 0.02327 -0.00579 0.01112 -0.00212 16 1PZ 0.02949 0.17255 -0.02459 0.06741 -0.00719 17 8 C 1S -0.00181 -0.00221 0.00068 0.00571 0.00801 18 1PX 0.02101 -0.00769 -0.02388 0.00273 0.03162 19 1PY -0.00428 -0.00049 0.00598 -0.00784 -0.00794 20 1PZ 0.02367 -0.01321 -0.02096 0.00324 0.03353 21 9 H 1S 0.00346 0.00330 -0.00007 0.00161 0.00247 22 10 H 1S 0.00421 0.02530 -0.00142 0.00861 0.00014 23 11 C 1S 0.01373 0.13453 -0.01940 0.04805 -0.00044 24 1PX -0.10902 -0.39985 0.08571 -0.17384 -0.02489 25 1PY 0.04822 0.14896 -0.01728 0.05793 0.00039 26 1PZ -0.06670 -0.22201 0.04986 -0.09429 -0.01253 27 12 H 1S -0.00498 -0.00257 -0.00106 -0.00025 0.00681 28 13 H 1S 0.00531 0.02224 0.00135 0.01236 0.00609 29 14 C 1S -0.00427 -0.03244 0.00091 -0.01398 0.00897 30 1PX -0.00869 0.00865 0.02250 0.00303 -0.03441 31 1PY 0.00408 0.00737 0.01018 0.00281 -0.01419 32 1PZ -0.01254 -0.01817 0.01455 -0.00979 -0.02080 33 15 H 1S 0.00903 -0.00544 0.01366 -0.00214 -0.00197 34 16 H 1S -0.00851 -0.05384 0.00733 -0.01924 0.00585 6 7 8 9 10 6 3 H 1S 0.85614 7 4 C 1S -0.00745 1.11900 8 1PX -0.01684 -0.01113 1.02285 9 1PY 0.01202 0.05837 -0.00965 1.02275 10 1PZ 0.00265 -0.00607 -0.03901 -0.00817 1.11572 11 5 H 1S -0.02617 0.55445 0.14410 0.39662 -0.69511 12 6 H 1S 0.07692 0.55472 -0.38390 0.39843 0.59525 13 7 C 1S 0.00161 -0.00181 -0.00221 -0.00068 0.00571 14 1PX -0.00247 0.02101 -0.00770 0.02388 0.00273 15 1PY 0.00098 0.00430 0.00048 0.00599 0.00784 16 1PZ -0.00104 0.02367 -0.01323 0.02095 0.00325 17 8 C 1S 0.00072 -0.00625 -0.01330 -0.00013 -0.00548 18 1PX 0.02823 0.03933 0.21617 0.02938 0.08625 19 1PY -0.00428 -0.00578 -0.02313 -0.00578 -0.01106 20 1PZ 0.02078 0.02949 0.17254 0.02468 0.06738 21 9 H 1S 0.00308 0.00421 0.02531 0.00143 0.00860 22 10 H 1S 0.00670 0.00346 0.00329 0.00007 0.00160 23 11 C 1S 0.00667 -0.00427 -0.03245 -0.00093 -0.01398 24 1PX -0.01389 -0.00868 0.00867 -0.02250 0.00304 25 1PY 0.00271 -0.00408 -0.00738 0.01017 -0.00281 26 1PZ -0.01079 -0.01255 -0.01816 -0.01456 -0.00979 27 12 H 1S 0.00619 0.00903 -0.00542 -0.01367 -0.00214 28 13 H 1S 0.00105 -0.00851 -0.05383 -0.00736 -0.01923 29 14 C 1S 0.00882 0.01374 0.13455 0.01948 0.04803 30 1PX -0.03340 -0.10901 -0.39979 -0.08592 -0.17376 31 1PY -0.01342 -0.04829 -0.14919 -0.01740 -0.05800 32 1PZ -0.01841 -0.06670 -0.22196 -0.04998 -0.09423 33 15 H 1S -0.00233 -0.00498 -0.00257 0.00106 -0.00025 34 16 H 1S 0.00253 0.00531 0.02223 -0.00134 0.01234 11 12 13 14 15 11 5 H 1S 0.85615 12 6 H 1S -0.01059 0.86255 13 7 C 1S 0.00072 0.00801 1.10056 14 1PX 0.02824 0.03161 0.05277 1.00954 15 1PY 0.00430 0.00796 0.02900 0.02693 0.99310 16 1PZ 0.02079 0.03352 -0.03461 -0.00523 -0.02304 17 8 C 1S 0.00161 0.00203 0.28491 0.01672 -0.48757 18 1PX -0.00247 -0.00865 0.01643 0.36982 -0.01328 19 1PY -0.00098 0.00212 0.48758 0.01388 -0.64803 20 1PZ -0.00104 -0.00719 0.03087 0.24246 -0.01643 21 9 H 1S 0.00669 0.00015 0.56719 0.42540 0.38017 22 10 H 1S 0.00308 0.00247 -0.01954 -0.00766 0.01994 23 11 C 1S 0.00882 0.00897 -0.00276 -0.00709 0.00748 24 1PX -0.03342 -0.03439 -0.00241 0.00221 0.02565 25 1PY 0.01341 0.01416 -0.01311 -0.01877 0.01553 26 1PZ -0.01842 -0.02080 -0.00890 -0.01477 -0.00069 27 12 H 1S -0.00233 -0.00197 0.04892 0.00311 -0.06705 28 13 H 1S 0.00253 0.00585 -0.01652 -0.03883 0.01707 29 14 C 1S 0.00666 -0.00043 0.29853 -0.36416 0.23875 30 1PX -0.01388 -0.02491 0.33406 0.19626 0.30670 31 1PY -0.00271 -0.00040 -0.25606 0.34422 -0.06638 32 1PZ -0.01079 -0.01253 -0.27035 0.51658 -0.18063 33 15 H 1S 0.00619 0.00681 -0.01343 0.01604 -0.00251 34 16 H 1S 0.00105 0.00609 0.00167 0.02994 -0.00606 16 17 18 19 20 16 1PZ 1.05071 17 8 C 1S 0.03090 1.10055 18 1PX 0.24244 0.05279 1.00958 19 1PY 0.01663 -0.02897 -0.02692 0.99307 20 1PZ 0.31149 -0.03461 -0.00524 0.02304 1.05070 21 9 H 1S -0.56414 -0.01954 -0.00765 -0.01995 -0.01000 22 10 H 1S -0.01000 0.56719 0.42564 -0.37996 -0.56411 23 11 C 1S -0.01580 0.29854 -0.36403 -0.23895 0.25176 24 1PX -0.02080 0.33394 0.19657 -0.30652 0.62760 25 1PY -0.00115 0.25622 -0.34405 -0.06672 0.12793 26 1PZ -0.01489 -0.27034 0.51653 0.18091 0.07689 27 12 H 1S 0.00972 -0.01343 0.01603 0.00252 -0.00266 28 13 H 1S -0.03440 0.00167 0.02993 0.00608 0.00068 29 14 C 1S 0.25174 -0.00276 -0.00708 -0.00748 -0.01580 30 1PX 0.62765 -0.00242 0.00221 -0.02566 -0.02079 31 1PY -0.12759 0.01311 0.01875 0.01553 0.00113 32 1PZ 0.07682 -0.00890 -0.01477 0.00069 -0.01488 33 15 H 1S -0.00266 0.04892 0.00306 0.06705 0.00971 34 16 H 1S 0.00068 -0.01652 -0.03882 -0.01709 -0.03440 21 22 23 24 25 21 9 H 1S 0.86250 22 10 H 1S -0.01510 0.86250 23 11 C 1S 0.03982 -0.01270 1.12397 24 1PX 0.05911 -0.01419 -0.03117 0.98519 25 1PY 0.02670 -0.00702 -0.03050 -0.00296 1.08812 26 1PZ -0.02000 0.02011 0.03544 -0.02440 0.04793 27 12 H 1S -0.01274 -0.01992 0.55286 -0.07252 -0.80676 28 13 H 1S 0.00759 0.07759 0.55216 -0.24692 0.30640 29 14 C 1S -0.01270 0.03982 -0.03375 0.04140 -0.02944 30 1PX -0.01419 0.05912 0.04138 -0.22931 0.07217 31 1PY 0.00702 -0.02667 0.02946 -0.07231 0.02695 32 1PZ 0.02011 -0.02001 0.01851 -0.12795 0.04454 33 15 H 1S -0.01992 -0.01274 0.01342 -0.01323 0.00995 34 16 H 1S 0.07758 0.00759 0.00452 -0.00087 0.01640 26 27 28 29 30 26 1PZ 1.07116 27 12 H 1S -0.10564 0.86534 28 13 H 1S 0.70772 -0.00634 0.85079 29 14 C 1S 0.01852 0.01342 0.00452 1.12397 30 1PX -0.12796 -0.01322 -0.00086 -0.03119 0.98518 31 1PY -0.04463 -0.00996 -0.01640 0.03048 0.00290 32 1PZ -0.11506 -0.00218 0.00242 0.03544 -0.02437 33 15 H 1S -0.00218 0.00219 0.00060 0.55286 -0.07296 34 16 H 1S 0.00241 0.00060 0.04881 0.55217 -0.24666 31 32 33 34 31 1PY 1.08812 32 1PZ -0.04794 1.07116 33 15 H 1S 0.80672 -0.10569 0.86534 34 16 H 1S -0.30648 0.70777 -0.00634 0.85080 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11900 2 1PX 0.00000 1.02284 3 1PY 0.00000 0.00000 1.02276 4 1PZ 0.00000 0.00000 0.00000 1.11573 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86255 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 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 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.85614 7 4 C 1S 0.00000 1.11900 8 1PX 0.00000 0.00000 1.02285 9 1PY 0.00000 0.00000 0.00000 1.02275 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.11572 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 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 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.85615 12 6 H 1S 0.00000 0.86255 13 7 C 1S 0.00000 0.00000 1.10056 14 1PX 0.00000 0.00000 0.00000 1.00954 15 1PY 0.00000 0.00000 0.00000 0.00000 0.99310 16 1PZ 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 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.05071 17 8 C 1S 0.00000 1.10055 18 1PX 0.00000 0.00000 1.00958 19 1PY 0.00000 0.00000 0.00000 0.99307 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.05070 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.86250 22 10 H 1S 0.00000 0.86250 23 11 C 1S 0.00000 0.00000 1.12397 24 1PX 0.00000 0.00000 0.00000 0.98519 25 1PY 0.00000 0.00000 0.00000 0.00000 1.08812 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.07116 27 12 H 1S 0.00000 0.86534 28 13 H 1S 0.00000 0.00000 0.85079 29 14 C 1S 0.00000 0.00000 0.00000 1.12397 30 1PX 0.00000 0.00000 0.00000 0.00000 0.98518 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.08812 32 1PZ 0.00000 1.07116 33 15 H 1S 0.00000 0.00000 0.86534 34 16 H 1S 0.00000 0.00000 0.00000 0.85080 Gross orbital populations: 1 1 1 C 1S 1.11900 2 1PX 1.02284 3 1PY 1.02276 4 1PZ 1.11573 5 2 H 1S 0.86255 6 3 H 1S 0.85614 7 4 C 1S 1.11900 8 1PX 1.02285 9 1PY 1.02275 10 1PZ 1.11572 11 5 H 1S 0.85615 12 6 H 1S 0.86255 13 7 C 1S 1.10056 14 1PX 1.00954 15 1PY 0.99310 16 1PZ 1.05071 17 8 C 1S 1.10055 18 1PX 1.00958 19 1PY 0.99307 20 1PZ 1.05070 21 9 H 1S 0.86250 22 10 H 1S 0.86250 23 11 C 1S 1.12397 24 1PX 0.98519 25 1PY 1.08812 26 1PZ 1.07116 27 12 H 1S 0.86534 28 13 H 1S 0.85079 29 14 C 1S 1.12397 30 1PX 0.98518 31 1PY 1.08812 32 1PZ 1.07116 33 15 H 1S 0.86534 34 16 H 1S 0.85080 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280332 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862552 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856145 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280320 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856146 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862554 7 C 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 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.153906 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.153903 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862498 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862498 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.268436 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865343 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.850794 0.000000 0.000000 0.000000 14 C 0.000000 4.268430 0.000000 0.000000 15 H 0.000000 0.000000 0.865345 0.000000 16 H 0.000000 0.000000 0.000000 0.850798 Mulliken charges: 1 1 C -0.280332 2 H 0.137448 3 H 0.143855 4 C -0.280320 5 H 0.143854 6 H 0.137446 7 C -0.153906 8 C -0.153903 9 H 0.137502 10 H 0.137502 11 C -0.268436 12 H 0.134657 13 H 0.149206 14 C -0.268430 15 H 0.134655 16 H 0.149202 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000971 4 C 0.000980 7 C -0.016404 8 C -0.016401 11 C 0.015427 14 C 0.015427 APT charges: 1 1 C -0.303762 2 H 0.150695 3 H 0.135699 4 C -0.303747 5 H 0.135708 6 H 0.150687 7 C -0.194386 8 C -0.194356 9 H 0.154269 10 H 0.154269 11 C -0.219739 12 H 0.154923 13 H 0.122230 14 C -0.219717 15 H 0.154920 16 H 0.122230 Sum of APT charges = -0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.017367 4 C -0.017352 7 C -0.040116 8 C -0.040087 11 C 0.057414 14 C 0.057434 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5317 Y= -0.0001 Z= 0.1478 Tot= 0.5518 N-N= 1.440467761059D+02 E-N=-2.461435204142D+02 KE=-2.102708469569D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057657 -1.075203 2 O -0.952673 -0.971439 3 O -0.926223 -0.941267 4 O -0.805965 -0.818323 5 O -0.751844 -0.777571 6 O -0.656494 -0.680201 7 O -0.619259 -0.613086 8 O -0.588255 -0.586488 9 O -0.530476 -0.499584 10 O -0.512344 -0.489806 11 O -0.501746 -0.505155 12 O -0.462291 -0.453822 13 O -0.461046 -0.480586 14 O -0.440217 -0.447711 15 O -0.429246 -0.457708 16 O -0.327549 -0.360862 17 O -0.325329 -0.354729 18 V 0.017321 -0.260070 19 V 0.030668 -0.254563 20 V 0.098264 -0.218326 21 V 0.184951 -0.168042 22 V 0.193659 -0.188136 23 V 0.209700 -0.151705 24 V 0.210097 -0.237065 25 V 0.216292 -0.211598 26 V 0.218231 -0.178882 27 V 0.224917 -0.243714 28 V 0.229016 -0.244548 29 V 0.234959 -0.245855 30 V 0.238253 -0.189005 31 V 0.239730 -0.207077 32 V 0.244455 -0.201748 33 V 0.244618 -0.228602 34 V 0.249275 -0.209641 Total kinetic energy from orbitals=-2.102708469569D+01 Exact polarizability: 62.762 -0.002 67.158 -6.714 -0.002 33.559 Approx polarizability: 52.478 -0.003 60.151 -7.642 -0.002 24.971 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 --- -948.7838 -2.7201 -1.0792 -0.2285 -0.0063 2.6840 Low frequencies --- 3.1588 145.0185 200.4882 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5130802 4.9037634 3.6313129 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 -- -948.7838 145.0185 200.4882 Red. masses -- 6.8307 2.0454 4.7269 Frc consts -- 3.6229 0.0253 0.1119 IR Inten -- 15.7346 0.5778 2.1970 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 -0.14 0.12 -0.07 0.04 0.16 -0.02 0.21 -0.09 2 1 -0.19 0.05 -0.08 -0.02 0.28 0.37 0.09 0.09 -0.12 3 1 -0.19 0.05 -0.08 -0.20 -0.21 0.29 0.17 0.30 -0.09 4 6 0.31 0.14 0.12 0.07 0.04 -0.16 0.02 0.21 0.09 5 1 -0.19 -0.05 -0.08 0.20 -0.21 -0.29 -0.17 0.30 0.09 6 1 -0.19 -0.05 -0.08 0.02 0.28 -0.37 -0.09 0.09 0.12 7 6 0.03 -0.11 -0.04 -0.01 0.02 0.05 -0.12 -0.08 -0.06 8 6 0.03 0.11 -0.04 0.01 0.02 -0.05 0.12 -0.08 0.06 9 1 0.10 0.05 0.13 0.00 0.08 0.10 -0.22 -0.04 -0.12 10 1 0.10 -0.05 0.13 0.00 0.08 -0.10 0.22 -0.04 0.12 11 6 -0.33 0.09 -0.09 0.07 -0.05 -0.05 0.24 -0.15 0.10 12 1 -0.10 0.06 -0.07 0.06 -0.04 -0.14 0.26 -0.14 0.10 13 1 0.25 -0.07 0.17 0.10 -0.12 -0.02 0.03 -0.10 0.01 14 6 -0.33 -0.09 -0.09 -0.07 -0.05 0.05 -0.24 -0.15 -0.10 15 1 -0.10 -0.06 -0.07 -0.06 -0.04 0.14 -0.26 -0.14 -0.10 16 1 0.25 0.07 0.17 -0.10 -0.12 0.02 -0.03 -0.10 -0.01 4 5 6 A A A Frequencies -- 272.2983 355.0446 406.8506 Red. masses -- 2.6563 2.7488 2.0296 Frc consts -- 0.1160 0.2042 0.1979 IR Inten -- 0.4119 0.6344 1.2562 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 0.07 -0.11 0.00 0.00 0.11 0.03 0.02 2 1 -0.03 0.01 0.13 -0.09 -0.01 0.01 0.17 -0.03 0.01 3 1 -0.20 0.00 0.06 -0.09 -0.01 0.01 0.18 0.06 0.01 4 6 -0.10 0.00 0.07 -0.11 0.00 0.00 -0.11 0.03 -0.02 5 1 -0.20 0.00 0.06 -0.09 0.01 0.01 -0.18 0.06 -0.01 6 1 -0.03 -0.01 0.13 -0.09 0.01 0.01 -0.17 -0.03 -0.01 7 6 0.14 0.00 0.09 0.13 0.00 -0.04 0.11 -0.03 0.12 8 6 0.14 0.00 0.09 0.13 0.00 -0.04 -0.11 -0.03 -0.12 9 1 0.33 -0.04 0.21 0.19 0.11 0.10 0.39 0.01 0.36 10 1 0.33 0.04 0.21 0.19 -0.11 0.10 -0.39 0.01 -0.36 11 6 -0.03 -0.07 -0.16 -0.02 0.22 0.01 0.05 -0.01 0.06 12 1 -0.03 -0.06 -0.35 -0.09 0.21 0.26 -0.06 0.00 0.09 13 1 -0.12 -0.22 -0.14 -0.02 0.47 -0.07 0.28 0.02 0.13 14 6 -0.03 0.07 -0.16 -0.02 -0.22 0.01 -0.05 -0.01 -0.06 15 1 -0.03 0.06 -0.35 -0.09 -0.21 0.26 0.06 0.00 -0.09 16 1 -0.12 0.22 -0.14 -0.02 -0.47 -0.07 -0.29 0.02 -0.13 7 8 9 A A A Frequencies -- 467.4259 592.4049 661.9909 Red. masses -- 3.6315 2.3566 1.0869 Frc consts -- 0.4675 0.4873 0.2806 IR Inten -- 3.5581 3.2342 5.9979 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 0.07 0.11 0.01 0.00 0.00 -0.02 0.00 0.05 2 1 0.30 0.06 0.14 0.00 0.00 -0.01 -0.41 -0.08 -0.29 3 1 0.29 0.05 0.11 0.04 0.01 0.00 0.47 0.08 0.08 4 6 -0.27 0.07 -0.11 -0.01 0.00 0.00 -0.02 0.00 0.05 5 1 -0.29 0.05 -0.11 -0.04 0.01 0.00 0.47 -0.07 0.08 6 1 -0.30 0.06 -0.14 0.00 0.00 0.01 -0.41 0.08 -0.29 7 6 -0.08 -0.04 -0.07 0.12 0.13 -0.13 0.00 0.00 -0.02 8 6 0.08 -0.04 0.07 -0.12 0.13 0.13 0.00 0.00 -0.02 9 1 -0.25 -0.07 -0.22 0.22 0.05 -0.08 0.03 0.00 0.01 10 1 0.25 -0.07 0.22 -0.22 0.05 0.08 0.03 0.00 0.01 11 6 -0.09 -0.02 -0.08 -0.03 -0.09 0.07 0.01 -0.01 -0.01 12 1 -0.09 -0.02 -0.17 0.14 -0.08 -0.30 0.02 -0.01 -0.02 13 1 -0.01 -0.13 0.00 -0.10 -0.48 0.17 -0.02 -0.02 -0.02 14 6 0.09 -0.02 0.08 0.03 -0.09 -0.07 0.01 0.01 -0.01 15 1 0.09 -0.02 0.17 -0.14 -0.08 0.30 0.02 0.01 -0.02 16 1 0.01 -0.13 0.00 0.10 -0.48 -0.17 -0.02 0.02 -0.02 10 11 12 A A A Frequencies -- 712.9406 796.7765 863.1589 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3480 0.4576 0.4527 IR Inten -- 23.7716 0.0022 9.0536 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.02 -0.02 -0.01 -0.01 0.01 0.00 -0.03 2 1 -0.04 -0.01 -0.04 -0.06 -0.02 -0.04 -0.22 0.42 0.16 3 1 0.01 0.02 -0.02 -0.03 0.02 -0.03 0.04 -0.42 0.26 4 6 -0.03 0.00 -0.02 0.02 -0.01 0.01 0.01 0.00 -0.03 5 1 0.01 -0.02 -0.02 0.03 0.02 0.03 0.04 0.42 0.26 6 1 -0.04 0.01 -0.04 0.06 -0.02 0.04 -0.22 -0.42 0.16 7 6 0.05 -0.01 0.03 -0.07 -0.02 -0.03 0.01 0.00 0.00 8 6 0.05 0.01 0.03 0.07 -0.02 0.03 0.01 0.00 0.00 9 1 -0.28 -0.02 -0.24 0.05 -0.01 0.06 -0.03 0.00 -0.03 10 1 -0.28 0.02 -0.24 -0.05 -0.01 -0.06 -0.03 0.00 -0.03 11 6 0.00 0.04 0.02 0.02 0.03 0.03 0.00 0.00 0.00 12 1 -0.32 0.10 -0.31 -0.40 0.11 -0.33 0.00 0.00 0.00 13 1 0.29 -0.16 0.18 0.36 -0.14 0.20 -0.02 -0.01 -0.01 14 6 0.00 -0.04 0.02 -0.02 0.03 -0.03 0.00 0.00 0.00 15 1 -0.32 -0.10 -0.31 0.40 0.11 0.33 0.00 0.00 0.00 16 1 0.29 0.16 0.18 -0.36 -0.14 -0.20 -0.02 0.01 -0.01 13 14 15 A A A Frequencies -- 897.9685 924.2074 927.0110 Red. masses -- 1.2696 1.1336 1.0662 Frc consts -- 0.6032 0.5705 0.5398 IR Inten -- 8.9055 26.7730 0.8794 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 0.03 0.00 0.01 -0.01 -0.01 0.00 0.05 2 1 0.21 -0.03 0.10 0.07 0.02 0.05 -0.45 0.02 -0.25 3 1 0.23 0.01 0.07 0.09 -0.02 0.03 0.46 -0.02 0.13 4 6 0.05 -0.04 0.03 0.00 -0.01 -0.01 0.01 0.00 -0.05 5 1 0.24 -0.01 0.07 0.10 0.02 0.03 -0.46 -0.02 -0.13 6 1 0.21 0.03 0.10 0.07 -0.02 0.05 0.45 0.02 0.25 7 6 0.01 0.04 0.04 -0.04 0.02 -0.04 -0.01 0.00 0.01 8 6 0.01 -0.04 0.04 -0.04 -0.02 -0.04 0.01 0.00 -0.01 9 1 -0.20 -0.06 -0.19 0.34 0.02 0.27 0.00 0.02 0.03 10 1 -0.20 0.06 -0.19 0.33 -0.02 0.27 0.00 0.02 -0.03 11 6 -0.03 -0.01 -0.05 0.01 -0.04 0.01 0.00 0.00 0.00 12 1 -0.32 0.02 0.06 -0.45 0.03 -0.03 0.01 0.00 -0.02 13 1 -0.27 0.26 -0.21 0.27 0.11 0.05 -0.04 -0.01 -0.02 14 6 -0.03 0.01 -0.05 0.01 0.04 0.01 0.00 0.00 0.00 15 1 -0.32 -0.02 0.06 -0.45 -0.03 -0.03 -0.01 0.00 0.02 16 1 -0.27 -0.26 -0.21 0.27 -0.11 0.05 0.05 -0.01 0.02 16 17 18 A A A Frequencies -- 954.6964 973.5349 1035.6158 Red. masses -- 1.3243 1.4213 1.1318 Frc consts -- 0.7111 0.7937 0.7152 IR Inten -- 5.4570 2.0768 0.7646 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.01 0.01 0.00 0.00 -0.04 0.00 -0.02 2 1 -0.21 0.02 -0.10 0.00 0.02 0.01 0.28 -0.05 0.16 3 1 -0.21 0.02 -0.07 -0.04 -0.01 0.00 0.29 -0.10 0.10 4 6 -0.02 0.03 -0.01 -0.01 0.00 0.00 0.04 0.00 0.02 5 1 -0.20 -0.02 -0.07 0.04 -0.01 0.00 -0.29 -0.10 -0.10 6 1 -0.21 -0.02 -0.10 0.00 0.02 -0.01 -0.28 -0.05 -0.16 7 6 0.04 0.02 0.03 -0.10 -0.02 -0.08 0.01 -0.02 0.02 8 6 0.04 -0.02 0.03 0.10 -0.02 0.08 -0.01 -0.02 -0.02 9 1 -0.10 -0.11 -0.17 0.48 0.03 0.42 0.03 -0.07 0.00 10 1 -0.10 0.11 -0.17 -0.48 0.03 -0.42 -0.03 -0.07 0.00 11 6 -0.01 -0.10 -0.03 -0.02 0.02 -0.02 0.03 0.03 0.02 12 1 -0.04 -0.11 0.42 0.17 -0.01 0.05 -0.19 0.08 -0.27 13 1 0.31 0.23 -0.01 -0.20 0.00 -0.07 -0.39 0.02 -0.12 14 6 -0.01 0.10 -0.03 0.02 0.02 0.02 -0.03 0.03 -0.02 15 1 -0.04 0.11 0.42 -0.17 -0.01 -0.05 0.19 0.08 0.27 16 1 0.31 -0.23 -0.01 0.20 0.00 0.07 0.39 0.02 0.12 19 20 21 A A A Frequencies -- 1047.8384 1092.2890 1092.6711 Red. masses -- 1.4827 1.2134 1.3315 Frc consts -- 0.9591 0.8529 0.9366 IR Inten -- 10.1471 111.4265 2.0130 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.01 -0.05 0.01 -0.02 0.09 -0.01 0.02 2 1 0.13 -0.02 0.08 0.31 -0.07 0.16 -0.26 0.09 -0.13 3 1 0.20 -0.04 0.05 0.37 -0.08 0.11 -0.34 0.01 -0.07 4 6 0.03 0.00 0.01 -0.04 -0.01 -0.02 -0.09 -0.01 -0.02 5 1 -0.20 -0.04 -0.05 0.36 0.08 0.11 0.35 0.01 0.07 6 1 -0.13 -0.02 -0.08 0.30 0.07 0.16 0.27 0.09 0.13 7 6 0.01 0.06 -0.07 0.00 -0.02 0.02 0.01 0.02 0.00 8 6 -0.01 0.06 0.07 0.00 0.02 0.02 -0.01 0.02 0.00 9 1 0.04 0.20 0.06 0.00 -0.06 0.00 0.00 0.08 0.04 10 1 -0.04 0.20 -0.06 0.00 0.06 0.00 0.00 0.08 -0.04 11 6 -0.01 -0.10 -0.04 -0.06 0.02 -0.05 0.06 -0.03 0.04 12 1 -0.39 -0.05 0.28 0.26 -0.04 0.15 -0.32 0.03 -0.09 13 1 0.15 0.31 -0.10 0.33 -0.05 0.11 -0.32 0.14 -0.15 14 6 0.01 -0.10 0.04 -0.06 -0.02 -0.05 -0.06 -0.03 -0.04 15 1 0.39 -0.05 -0.28 0.25 0.04 0.15 0.32 0.03 0.10 16 1 -0.15 0.31 0.10 0.33 0.05 0.11 0.33 0.14 0.15 22 23 24 A A A Frequencies -- 1132.4168 1176.4649 1247.8625 Red. masses -- 1.4926 1.2991 1.1550 Frc consts -- 1.1278 1.0594 1.0596 IR Inten -- 0.3243 3.2350 0.8771 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 2 1 0.14 -0.46 -0.12 0.05 -0.01 0.03 0.04 0.00 0.03 3 1 -0.03 0.44 -0.17 0.04 0.00 0.01 0.01 0.01 -0.01 4 6 0.05 0.00 -0.14 -0.01 0.00 0.00 0.01 0.00 0.00 5 1 0.03 0.44 0.17 0.04 0.00 0.01 -0.01 0.01 0.01 6 1 -0.14 -0.46 0.12 0.05 0.01 0.03 -0.04 0.00 -0.03 7 6 0.00 0.00 0.00 0.06 0.07 -0.04 -0.01 -0.03 0.02 8 6 0.00 0.00 0.00 0.06 -0.07 -0.04 0.01 -0.03 -0.02 9 1 0.01 0.01 0.01 -0.20 0.60 0.13 -0.26 0.55 0.21 10 1 -0.01 0.01 -0.01 -0.20 -0.60 0.13 0.26 0.55 -0.21 11 6 0.01 0.00 0.00 -0.03 -0.04 0.02 -0.05 0.00 0.05 12 1 -0.03 0.00 -0.02 -0.04 -0.06 0.14 -0.03 -0.01 0.08 13 1 -0.07 0.04 -0.04 -0.04 -0.17 0.05 -0.12 -0.20 0.10 14 6 -0.01 0.00 0.00 -0.03 0.04 0.02 0.05 0.00 -0.05 15 1 0.03 0.00 0.02 -0.04 0.06 0.14 0.03 -0.01 -0.08 16 1 0.07 0.04 0.04 -0.04 0.17 0.05 0.12 -0.20 -0.10 25 26 27 A A A Frequencies -- 1298.0867 1306.1342 1324.1607 Red. masses -- 1.1635 1.0427 1.1123 Frc consts -- 1.1551 1.0481 1.1491 IR Inten -- 4.1901 0.3240 23.8805 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.04 0.00 -0.01 -0.07 0.00 2 1 -0.03 0.00 -0.02 -0.08 0.43 0.23 -0.07 0.39 0.28 3 1 -0.02 -0.01 0.00 0.11 0.44 -0.22 0.15 0.41 -0.26 4 6 0.01 0.00 0.00 0.00 -0.04 0.00 0.01 -0.07 0.00 5 1 -0.02 0.01 0.00 0.11 -0.44 -0.22 -0.15 0.41 0.26 6 1 -0.03 0.00 -0.02 -0.08 -0.43 0.23 0.07 0.39 -0.28 7 6 -0.04 -0.04 0.05 -0.01 0.00 0.01 0.00 0.00 0.00 8 6 -0.04 0.04 0.05 -0.01 0.00 0.01 0.00 0.00 0.00 9 1 -0.18 0.30 0.16 0.00 0.01 0.01 0.00 -0.01 0.00 10 1 -0.18 -0.30 0.16 0.00 -0.01 0.01 0.00 -0.01 0.00 11 6 0.02 -0.01 -0.03 0.00 0.01 -0.01 0.00 0.00 0.00 12 1 0.16 0.01 -0.30 0.04 0.00 0.02 0.01 0.00 -0.02 13 1 0.19 0.42 -0.12 0.04 -0.02 0.01 -0.01 0.02 -0.01 14 6 0.02 0.01 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 15 1 0.16 -0.01 -0.30 0.04 0.00 0.02 -0.01 0.00 0.02 16 1 0.19 -0.42 -0.12 0.04 0.02 0.01 0.01 0.02 0.01 28 29 30 A A A Frequencies -- 1328.2327 1388.7337 1444.0284 Red. masses -- 1.1035 2.1699 3.9011 Frc consts -- 1.1471 2.4656 4.7928 IR Inten -- 9.6799 15.5341 1.3770 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.04 0.01 0.07 0.26 0.03 2 1 0.00 0.00 -0.01 -0.05 -0.02 -0.08 -0.14 -0.04 -0.31 3 1 0.00 -0.02 0.01 -0.08 -0.03 0.02 -0.30 -0.06 0.12 4 6 0.00 0.00 0.00 0.02 -0.04 0.01 0.07 -0.26 0.03 5 1 0.00 -0.02 -0.01 -0.08 0.03 0.02 -0.30 0.05 0.12 6 1 0.00 0.00 0.01 -0.05 0.02 -0.08 -0.14 0.04 -0.31 7 6 0.02 -0.03 -0.03 -0.07 -0.12 0.07 -0.05 0.21 0.04 8 6 -0.02 -0.03 0.03 -0.07 0.12 0.06 -0.05 -0.21 0.04 9 1 -0.06 0.17 0.05 -0.15 0.18 0.18 0.09 -0.03 0.01 10 1 0.06 0.17 -0.05 -0.15 -0.18 0.18 0.09 0.03 0.01 11 6 -0.03 -0.02 0.03 0.10 0.07 -0.12 -0.03 0.08 -0.06 12 1 0.26 0.00 -0.42 -0.25 0.06 0.41 0.24 0.02 -0.05 13 1 0.15 0.44 -0.09 -0.01 -0.32 0.01 0.25 -0.08 0.09 14 6 0.03 -0.02 -0.03 0.10 -0.07 -0.12 -0.03 -0.08 -0.06 15 1 -0.26 0.00 0.42 -0.25 -0.06 0.41 0.24 -0.02 -0.05 16 1 -0.15 0.44 0.09 -0.01 0.32 0.01 0.25 0.08 0.09 31 32 33 A A A Frequencies -- 1605.9710 1609.7530 2704.6738 Red. masses -- 8.9521 7.0485 1.0872 Frc consts -- 13.6035 10.7613 4.6858 IR Inten -- 1.6011 0.1671 0.7442 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.39 -0.01 -0.01 0.01 -0.01 0.02 0.00 -0.05 2 1 0.11 0.00 -0.18 0.06 -0.03 0.02 -0.24 -0.27 0.33 3 1 -0.08 0.00 0.19 0.00 -0.02 0.02 -0.06 0.26 0.39 4 6 -0.01 -0.39 -0.01 0.01 0.01 0.01 -0.02 0.00 0.05 5 1 -0.08 0.00 0.19 0.00 -0.02 -0.01 0.06 0.26 -0.39 6 1 0.11 0.00 -0.18 -0.05 -0.03 -0.02 0.24 -0.27 -0.33 7 6 0.14 -0.35 -0.12 -0.25 0.21 0.23 0.00 0.00 0.00 8 6 0.14 0.35 -0.12 0.25 0.21 -0.23 0.00 0.00 0.00 9 1 -0.01 -0.02 -0.07 0.08 -0.37 0.00 0.02 0.02 -0.03 10 1 -0.01 0.03 -0.07 -0.08 -0.37 0.00 -0.02 0.02 0.03 11 6 -0.12 -0.15 0.13 -0.20 -0.19 0.20 0.00 0.01 0.01 12 1 -0.05 -0.09 0.05 0.02 -0.16 -0.09 -0.01 -0.08 0.00 13 1 -0.11 0.13 0.01 -0.09 0.16 0.09 0.05 -0.05 -0.14 14 6 -0.12 0.15 0.13 0.20 -0.18 -0.20 0.00 0.01 -0.01 15 1 -0.05 0.10 0.04 -0.02 -0.16 0.09 0.01 -0.08 0.00 16 1 -0.11 -0.14 0.02 0.09 0.16 -0.09 -0.05 -0.05 0.14 34 35 36 A A A Frequencies -- 2708.7055 2711.7348 2735.8009 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7168 4.8808 IR Inten -- 26.4376 10.0141 86.9527 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.03 0.00 -0.06 2 1 0.03 0.03 -0.04 0.06 0.07 -0.09 -0.24 -0.29 0.34 3 1 0.00 -0.02 -0.02 0.01 -0.07 -0.10 -0.06 0.27 0.39 4 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.03 0.00 -0.06 5 1 0.00 0.02 -0.02 -0.01 -0.07 0.10 -0.06 -0.27 0.39 6 1 0.03 -0.03 -0.04 -0.06 0.07 0.09 -0.24 0.29 0.34 7 6 -0.01 0.00 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 8 6 -0.01 0.00 0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 9 1 0.09 0.08 -0.11 0.11 0.10 -0.14 0.02 0.02 -0.02 10 1 0.09 -0.08 -0.11 -0.11 0.10 0.14 0.02 -0.02 -0.02 11 6 0.01 -0.04 -0.04 -0.01 0.04 0.04 0.00 0.00 0.00 12 1 0.05 0.36 0.01 -0.05 -0.37 -0.01 0.01 0.06 0.00 13 1 -0.18 0.16 0.53 0.17 -0.16 -0.49 -0.01 0.01 0.03 14 6 0.01 0.04 -0.04 0.01 0.04 -0.04 0.00 0.00 0.00 15 1 0.05 -0.36 0.01 0.05 -0.37 0.01 0.01 -0.06 0.00 16 1 -0.18 -0.16 0.53 -0.16 -0.16 0.49 -0.01 -0.01 0.03 37 38 39 A A A Frequencies -- 2752.0719 2758.4397 2762.5930 Red. masses -- 1.0730 1.0530 1.0516 Frc consts -- 4.7881 4.7205 4.7288 IR Inten -- 65.8821 90.8591 28.2179 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.03 -0.01 0.01 0.02 0.00 2 1 -0.01 -0.01 0.02 0.19 0.20 -0.28 -0.11 -0.12 0.16 3 1 0.01 -0.02 -0.04 -0.07 0.21 0.36 0.04 -0.13 -0.21 4 6 0.00 0.00 0.00 -0.01 0.03 -0.01 -0.01 0.02 0.00 5 1 -0.01 -0.02 0.04 -0.07 -0.21 0.36 -0.04 -0.13 0.21 6 1 0.01 -0.01 -0.02 0.19 -0.20 -0.28 0.11 -0.12 -0.16 7 6 0.03 0.03 -0.03 -0.01 -0.01 0.02 0.00 0.00 0.00 8 6 -0.03 0.03 0.03 -0.01 0.01 0.02 0.00 0.00 0.00 9 1 -0.37 -0.32 0.47 0.16 0.14 -0.20 -0.02 -0.01 0.02 10 1 0.37 -0.32 -0.47 0.16 -0.14 -0.20 0.02 -0.01 -0.02 11 6 0.00 0.02 0.01 0.00 0.02 0.00 -0.01 -0.03 0.02 12 1 -0.02 -0.16 -0.01 -0.04 -0.28 -0.03 0.06 0.50 0.05 13 1 0.04 -0.03 -0.11 -0.02 0.03 0.07 0.10 -0.13 -0.32 14 6 0.00 0.02 -0.01 0.00 -0.02 0.00 0.01 -0.03 -0.02 15 1 0.02 -0.16 0.01 -0.04 0.28 -0.03 -0.06 0.50 -0.05 16 1 -0.04 -0.03 0.11 -0.02 -0.04 0.07 -0.10 -0.13 0.32 40 41 42 A A A Frequencies -- 2763.7487 2771.6745 2774.1420 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8179 4.7522 4.7722 IR Inten -- 117.9712 24.8064 140.8473 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 -0.01 -0.02 0.00 0.01 0.04 0.00 2 1 -0.07 -0.07 0.11 0.12 0.13 -0.18 -0.21 -0.22 0.31 3 1 0.03 -0.10 -0.17 -0.04 0.12 0.20 0.07 -0.22 -0.37 4 6 0.00 -0.01 0.01 -0.01 0.02 0.00 -0.01 0.04 0.00 5 1 0.03 0.10 -0.16 -0.04 -0.12 0.20 -0.07 -0.22 0.37 6 1 -0.07 0.07 0.11 0.12 -0.13 -0.18 0.21 -0.22 -0.31 7 6 -0.03 -0.02 0.04 0.00 0.01 0.00 0.00 0.00 0.00 8 6 -0.03 0.02 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 9 1 0.34 0.29 -0.42 -0.04 -0.03 0.04 0.04 0.03 -0.05 10 1 0.34 -0.29 -0.42 -0.04 0.03 0.04 -0.04 0.03 0.05 11 6 -0.01 0.00 0.02 -0.01 -0.03 0.02 0.01 0.01 -0.01 12 1 0.01 0.10 0.01 0.06 0.51 0.05 -0.03 -0.26 -0.03 13 1 0.07 -0.07 -0.20 0.09 -0.12 -0.29 -0.06 0.07 0.19 14 6 -0.01 0.00 0.02 -0.01 0.03 0.02 -0.01 0.01 0.01 15 1 0.01 -0.10 0.01 0.06 -0.51 0.05 0.03 -0.26 0.03 16 1 0.07 0.07 -0.20 0.09 0.12 -0.29 0.06 0.07 -0.19 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 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 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 410.25576 466.79202 734.93962 X 0.99964 -0.00011 -0.02685 Y 0.00011 1.00000 -0.00001 Z 0.02685 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21112 0.18555 0.11785 Rotational constants (GHZ): 4.39906 3.86626 2.45563 1 imaginary frequencies ignored. Zero-point vibrational energy 339294.8 (Joules/Mol) 81.09340 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.65 288.46 391.78 510.83 585.37 (Kelvin) 672.52 852.34 952.46 1025.76 1146.38 1241.89 1291.97 1329.73 1333.76 1373.59 1400.70 1490.02 1507.60 1571.56 1572.11 1629.29 1692.67 1795.39 1867.65 1879.23 1905.17 1911.03 1998.08 2077.63 2310.63 2316.07 3891.42 3897.22 3901.58 3936.20 3959.61 3968.77 3974.75 3976.41 3987.82 3991.37 Zero-point correction= 0.129231 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136593 Thermal correction to Gibbs Free Energy= 0.099766 Sum of electronic and zero-point Energies= 0.242091 Sum of electronic and thermal Energies= 0.248509 Sum of electronic and thermal Enthalpies= 0.249453 Sum of electronic and thermal Free Energies= 0.212626 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.777 77.510 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.815 11.935 Vibration 1 0.616 1.908 2.737 Vibration 2 0.638 1.839 2.129 Vibration 3 0.675 1.724 1.582 Vibration 4 0.731 1.565 1.144 Vibration 5 0.772 1.455 0.938 Vibration 6 0.825 1.322 0.745 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.129150D-45 -45.888906 -105.663110 Total V=0 0.357190D+14 13.552900 31.206704 Vib (Bot) 0.329030D-58 -58.482764 -134.661541 Vib (Bot) 1 0.140021D+01 0.146192 0.336620 Vib (Bot) 2 0.994363D+00 -0.002455 -0.005653 Vib (Bot) 3 0.708908D+00 -0.149410 -0.344030 Vib (Bot) 4 0.517942D+00 -0.285719 -0.657892 Vib (Bot) 5 0.435880D+00 -0.360633 -0.830388 Vib (Bot) 6 0.361639D+00 -0.441724 -1.017108 Vib (Bot) 7 0.254024D+00 -0.595126 -1.370327 Vib (V=0) 0.909999D+01 0.959041 2.208273 Vib (V=0) 1 0.198680D+01 0.298154 0.686526 Vib (V=0) 2 0.161300D+01 0.207633 0.478093 Vib (V=0) 3 0.136750D+01 0.135926 0.312982 Vib (V=0) 4 0.121991D+01 0.086326 0.198774 Vib (V=0) 5 0.116332D+01 0.065699 0.151277 Vib (V=0) 6 0.111708D+01 0.048083 0.110715 Vib (V=0) 7 0.106083D+01 0.025645 0.059050 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134295D+06 5.128061 11.807798 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002440 0.000015415 -0.000001221 2 1 -0.000005004 0.000002178 0.000004329 3 1 0.000000005 0.000000219 -0.000002665 4 6 -0.000002986 -0.000016970 0.000002582 5 1 -0.000007902 0.000000283 0.000002577 6 1 0.000004861 -0.000000106 -0.000000225 7 6 -0.000005804 -0.000018810 0.000001513 8 6 -0.000008958 0.000012433 -0.000009714 9 1 0.000000257 0.000000151 -0.000001610 10 1 -0.000000321 0.000000213 -0.000000256 11 6 0.000016475 0.000002834 0.000011396 12 1 0.000003359 0.000000050 -0.000001499 13 1 -0.000004545 -0.000002650 -0.000001291 14 6 0.000003986 -0.000002643 0.000001330 15 1 0.000004339 0.000002208 -0.000001528 16 1 -0.000000204 0.000005195 -0.000003719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018810 RMS 0.000006395 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016775 RMS 0.000003535 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 --- -0.10198 0.00172 0.00750 0.00994 0.01027 Eigenvalues --- 0.01719 0.01915 0.02329 0.02699 0.02798 Eigenvalues --- 0.03030 0.03066 0.03218 0.04148 0.04157 Eigenvalues --- 0.04301 0.04757 0.04799 0.05106 0.06053 Eigenvalues --- 0.06091 0.06242 0.07165 0.08993 0.10734 Eigenvalues --- 0.11016 0.12589 0.13263 0.25790 0.25891 Eigenvalues --- 0.25936 0.26063 0.26621 0.27253 0.27335 Eigenvalues --- 0.27569 0.27905 0.28108 0.40492 0.56163 Eigenvalues --- 0.56705 0.64388 Eigenvectors required to have negative eigenvalues: R7 R4 R3 R8 D1 1 -0.59267 -0.59264 0.16022 -0.15734 0.15619 D5 D40 D34 R10 R12 1 -0.15617 -0.13974 0.13974 0.13640 0.13639 Angle between quadratic step and forces= 68.25 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009941 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 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 R2 2.04719 0.00000 0.00000 0.00001 0.00001 2.04720 R3 2.61113 0.00001 0.00000 0.00001 0.00001 2.61114 R4 3.99630 -0.00001 0.00000 -0.00004 -0.00004 3.99626 R5 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R6 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 R7 3.99620 -0.00001 0.00000 0.00006 0.00006 3.99626 R8 2.66655 0.00002 0.00000 0.00005 0.00005 2.66661 R9 2.05918 0.00000 0.00000 -0.00001 -0.00001 2.05918 R10 2.60738 0.00000 0.00000 0.00000 0.00000 2.60738 R11 2.05919 0.00000 0.00000 -0.00001 -0.00001 2.05918 R12 2.60736 0.00001 0.00000 0.00002 0.00002 2.60738 R13 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R14 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R15 2.04455 0.00000 0.00000 -0.00001 -0.00001 2.04454 R16 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 A1 1.99322 0.00000 0.00000 0.00003 0.00003 1.99325 A2 2.11011 0.00000 0.00000 0.00001 0.00001 2.11013 A3 1.56405 0.00000 0.00000 -0.00004 -0.00004 1.56401 A4 2.10575 0.00000 0.00000 -0.00001 -0.00001 2.10574 A5 1.57209 0.00000 0.00000 -0.00001 -0.00001 1.57209 A6 1.91793 0.00000 0.00000 -0.00003 -0.00003 1.91790 A7 2.10574 0.00000 0.00000 0.00000 0.00000 2.10574 A8 2.11012 0.00000 0.00000 0.00001 0.00001 2.11013 A9 1.91792 0.00000 0.00000 -0.00002 -0.00002 1.91790 A10 1.99322 0.00000 0.00000 0.00003 0.00003 1.99325 A11 1.57219 0.00000 0.00000 -0.00011 -0.00011 1.57209 A12 1.56395 0.00000 0.00000 0.00006 0.00006 1.56401 A13 2.06545 0.00000 0.00000 0.00001 0.00001 2.06545 A14 2.10689 0.00000 0.00000 -0.00005 -0.00005 2.10684 A15 2.09682 0.00000 0.00000 0.00004 0.00004 2.09686 A16 2.06544 0.00000 0.00000 0.00002 0.00002 2.06545 A17 2.10689 0.00000 0.00000 -0.00005 -0.00005 2.10684 A18 2.09682 0.00000 0.00000 0.00003 0.00003 2.09686 A19 1.74398 0.00000 0.00000 0.00003 0.00003 1.74401 A20 1.78145 0.00000 0.00000 -0.00010 -0.00010 1.78134 A21 1.52530 0.00000 0.00000 0.00007 0.00007 1.52537 A22 2.11110 0.00000 0.00000 0.00002 0.00002 2.11113 A23 2.12527 0.00000 0.00000 -0.00007 -0.00007 2.12521 A24 1.97858 0.00000 0.00000 0.00004 0.00004 1.97862 A25 1.74400 0.00000 0.00000 0.00000 0.00000 1.74401 A26 1.78142 0.00000 0.00000 -0.00008 -0.00008 1.78134 A27 1.52543 0.00000 0.00000 -0.00006 -0.00006 1.52537 A28 2.11107 0.00000 0.00000 0.00005 0.00005 2.11113 A29 2.12526 0.00000 0.00000 -0.00005 -0.00005 2.12521 A30 1.97857 0.00000 0.00000 0.00005 0.00005 1.97862 D1 -2.71396 -0.00001 0.00000 -0.00032 -0.00032 -2.71429 D2 0.00023 0.00000 0.00000 -0.00023 -0.00023 0.00000 D3 1.78060 0.00000 0.00000 -0.00017 -0.00017 1.78043 D4 0.00023 0.00000 0.00000 -0.00023 -0.00023 0.00000 D5 2.71442 0.00000 0.00000 -0.00013 -0.00013 2.71429 D6 -1.78839 0.00000 0.00000 -0.00008 -0.00008 -1.78847 D7 1.78873 0.00000 0.00000 -0.00026 -0.00026 1.78847 D8 -1.78026 0.00000 0.00000 -0.00017 -0.00017 -1.78043 D9 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D10 -3.05448 0.00000 0.00000 0.00004 0.00004 -3.05445 D11 1.04968 0.00000 0.00000 0.00003 0.00003 1.04971 D12 -0.92852 0.00000 0.00000 -0.00002 -0.00002 -0.92854 D13 1.23548 0.00000 0.00000 0.00001 0.00001 1.23549 D14 -0.94354 0.00000 0.00000 0.00000 0.00000 -0.94354 D15 -2.92174 0.00000 0.00000 -0.00005 -0.00005 -2.92179 D16 -0.90885 0.00000 0.00000 0.00003 0.00003 -0.90882 D17 -3.08788 0.00000 0.00000 0.00002 0.00002 -3.08785 D18 1.21711 0.00000 0.00000 -0.00003 -0.00003 1.21709 D19 0.90867 0.00000 0.00000 0.00015 0.00015 0.90882 D20 3.08767 0.00000 0.00000 0.00018 0.00018 3.08785 D21 -1.21730 0.00000 0.00000 0.00021 0.00021 -1.21709 D22 -1.23569 0.00000 0.00000 0.00020 0.00020 -1.23549 D23 0.94331 0.00000 0.00000 0.00023 0.00023 0.94354 D24 2.92152 0.00000 0.00000 0.00027 0.00027 2.92179 D25 3.05427 0.00000 0.00000 0.00017 0.00017 3.05445 D26 -1.04991 0.00000 0.00000 0.00020 0.00020 -1.04971 D27 0.92830 0.00000 0.00000 0.00024 0.00024 0.92854 D28 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D29 -2.96258 0.00000 0.00000 -0.00003 -0.00003 -2.96261 D30 2.96268 0.00000 0.00000 -0.00006 -0.00006 2.96261 D31 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D32 -1.04069 0.00000 0.00000 0.00000 0.00000 -1.04069 D33 -2.97166 0.00000 0.00000 0.00007 0.00007 -2.97159 D34 0.58433 0.00000 0.00000 -0.00008 -0.00008 0.58425 D35 1.91876 0.00000 0.00000 -0.00005 -0.00005 1.91871 D36 -0.01221 0.00000 0.00000 0.00002 0.00002 -0.01219 D37 -2.73941 0.00000 0.00000 -0.00012 -0.00012 -2.73953 D38 1.04060 0.00000 0.00000 0.00009 0.00009 1.04069 D39 2.97160 0.00000 0.00000 0.00000 0.00000 2.97159 D40 -0.58425 0.00000 0.00000 0.00000 0.00000 -0.58425 D41 -1.91879 0.00000 0.00000 0.00008 0.00008 -1.91871 D42 0.01220 0.00000 0.00000 -0.00001 -0.00001 0.01219 D43 2.73954 0.00000 0.00000 -0.00001 -0.00001 2.73953 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000396 0.001800 YES RMS Displacement 0.000099 0.001200 YES Predicted change in Energy=-5.861197D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0828 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0833 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3818 -DE/DX = 0.0 ! ! R4 R(1,11) 2.1147 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0833 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0828 -DE/DX = 0.0 ! ! R7 R(4,14) 2.1147 -DE/DX = 0.0 ! ! R8 R(7,8) 1.4111 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0897 -DE/DX = 0.0 ! ! R10 R(7,14) 1.3798 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0897 -DE/DX = 0.0 ! ! R12 R(8,11) 1.3798 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0819 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0856 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0819 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0856 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.203 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.9007 -DE/DX = 0.0 ! ! A3 A(2,1,11) 89.6134 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.6505 -DE/DX = 0.0 ! ! A5 A(3,1,11) 90.0743 -DE/DX = 0.0 ! ! A6 A(4,1,11) 109.889 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.6502 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.9011 -DE/DX = 0.0 ! ! A9 A(1,4,14) 109.8887 -DE/DX = 0.0 ! ! A10 A(5,4,6) 114.203 -DE/DX = 0.0 ! ! A11 A(5,4,14) 90.08 -DE/DX = 0.0 ! ! A12 A(6,4,14) 89.6078 -DE/DX = 0.0 ! ! A13 A(8,7,9) 118.3415 -DE/DX = 0.0 ! ! A14 A(8,7,14) 120.7162 -DE/DX = 0.0 ! ! A15 A(9,7,14) 120.1387 -DE/DX = 0.0 ! ! A16 A(7,8,10) 118.3409 -DE/DX = 0.0 ! ! A17 A(7,8,11) 120.7159 -DE/DX = 0.0 ! ! A18 A(10,8,11) 120.1391 -DE/DX = 0.0 ! ! A19 A(1,11,8) 99.9224 -DE/DX = 0.0 ! ! A20 A(1,11,12) 102.0693 -DE/DX = 0.0 ! ! A21 A(1,11,13) 87.3935 -DE/DX = 0.0 ! ! A22 A(8,11,12) 120.9572 -DE/DX = 0.0 ! ! A23 A(8,11,13) 121.7692 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.364 -DE/DX = 0.0 ! ! A25 A(4,14,7) 99.9241 -DE/DX = 0.0 ! ! A26 A(4,14,15) 102.0678 -DE/DX = 0.0 ! ! A27 A(4,14,16) 87.4008 -DE/DX = 0.0 ! ! A28 A(7,14,15) 120.9556 -DE/DX = 0.0 ! ! A29 A(7,14,16) 121.7684 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.3636 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -155.4987 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0133 -DE/DX = 0.0 ! ! D3 D(2,1,4,14) 102.0209 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 0.013 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 155.5251 -DE/DX = 0.0 ! ! D6 D(3,1,4,14) -102.4673 -DE/DX = 0.0 ! ! D7 D(11,1,4,5) 102.4865 -DE/DX = 0.0 ! ! D8 D(11,1,4,6) -102.0014 -DE/DX = 0.0 ! ! D9 D(11,1,4,14) 0.0062 -DE/DX = 0.0 ! ! D10 D(2,1,11,8) -175.0089 -DE/DX = 0.0 ! ! D11 D(2,1,11,12) 60.142 -DE/DX = 0.0 ! ! D12 D(2,1,11,13) -53.2002 -DE/DX = 0.0 ! ! D13 D(3,1,11,8) 70.788 -DE/DX = 0.0 ! ! D14 D(3,1,11,12) -54.0611 -DE/DX = 0.0 ! ! D15 D(3,1,11,13) -167.4033 -DE/DX = 0.0 ! ! D16 D(4,1,11,8) -52.0732 -DE/DX = 0.0 ! ! D17 D(4,1,11,12) -176.9223 -DE/DX = 0.0 ! ! D18 D(4,1,11,13) 69.7355 -DE/DX = 0.0 ! ! D19 D(1,4,14,7) 52.0632 -DE/DX = 0.0 ! ! D20 D(1,4,14,15) 176.9107 -DE/DX = 0.0 ! ! D21 D(1,4,14,16) -69.746 -DE/DX = 0.0 ! ! D22 D(5,4,14,7) -70.8 -DE/DX = 0.0 ! ! D23 D(5,4,14,15) 54.0475 -DE/DX = 0.0 ! ! D24 D(5,4,14,16) 167.3908 -DE/DX = 0.0 ! ! D25 D(6,4,14,7) 174.9969 -DE/DX = 0.0 ! ! D26 D(6,4,14,15) -60.1556 -DE/DX = 0.0 ! ! D27 D(6,4,14,16) 53.1877 -DE/DX = 0.0 ! ! D28 D(9,7,8,10) 0.0012 -DE/DX = 0.0 ! ! D29 D(9,7,8,11) -169.7435 -DE/DX = 0.0 ! ! D30 D(14,7,8,10) 169.7488 -DE/DX = 0.0 ! ! D31 D(14,7,8,11) 0.0041 -DE/DX = 0.0 ! ! D32 D(8,7,14,4) -59.6271 -DE/DX = 0.0 ! ! D33 D(8,7,14,15) -170.2637 -DE/DX = 0.0 ! ! D34 D(8,7,14,16) 33.4796 -DE/DX = 0.0 ! ! D35 D(9,7,14,4) 109.9369 -DE/DX = 0.0 ! ! D36 D(9,7,14,15) -0.6997 -DE/DX = 0.0 ! ! D37 D(9,7,14,16) -156.9564 -DE/DX = 0.0 ! ! D38 D(7,8,11,1) 59.6221 -DE/DX = 0.0 ! ! D39 D(7,8,11,12) 170.2601 -DE/DX = 0.0 ! ! D40 D(7,8,11,13) -33.475 -DE/DX = 0.0 ! ! D41 D(10,8,11,1) -109.9388 -DE/DX = 0.0 ! ! D42 D(10,8,11,12) 0.6992 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 12:00:15 2017.