Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8348. 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 18-Jan-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\cf1014\Desktop\Charlie Farnham Transition Structures L ab\Exercise 1 Reaction of Butadiene with Ethylene\ts pm6 optimised and jmol.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integral= grid=ultrafine pop=full ---------------------------------------------------------------------- 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 -0.30963 1.41974 0.46745 H -0.17129 1.17063 1.51497 H -0.23829 2.48244 0.27527 C -1.30531 0.66727 -0.2685 H -2.00853 1.2263 -0.88322 C -1.29505 -0.68634 -0.26506 H -1.9895 -1.25931 -0.87692 C -0.28649 -1.41958 0.47339 H -0.14856 -1.1598 1.51859 H -0.20313 -2.48317 0.2908 C 1.41297 0.73681 -0.22911 H 2.07396 1.22423 0.47846 H 1.39682 1.22637 -1.1972 C 1.41741 -0.72083 -0.23824 H 1.39169 -1.19765 -1.21274 H 2.09343 -1.21244 0.45238 Add virtual bond connecting atoms C11 and C1 Dist= 3.74D+00. Add virtual bond connecting atoms C14 and C8 Dist= 3.73D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0823 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.4489 calculate D2E/DX2 analytically ! ! R4 R(1,11) 1.9796 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0885 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.3537 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0885 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.4492 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.0858 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.0824 calculate D2E/DX2 analytically ! ! R11 R(8,14) 1.9743 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.084 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.085 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.4577 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0852 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0843 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 112.8457 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 117.2931 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 98.5962 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 117.7141 calculate D2E/DX2 analytically ! ! A5 A(3,1,11) 102.644 calculate D2E/DX2 analytically ! ! A6 A(4,1,11) 103.8921 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 117.6512 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.8529 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 121.3237 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 121.3375 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 120.8316 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 117.6517 calculate D2E/DX2 analytically ! ! A13 A(6,8,9) 117.2497 calculate D2E/DX2 analytically ! ! A14 A(6,8,10) 117.6989 calculate D2E/DX2 analytically ! ! A15 A(6,8,14) 103.7619 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 112.8119 calculate D2E/DX2 analytically ! ! A17 A(9,8,14) 98.781 calculate D2E/DX2 analytically ! ! A18 A(10,8,14) 102.7387 calculate D2E/DX2 analytically ! ! A19 A(1,11,12) 98.3835 calculate D2E/DX2 analytically ! ! A20 A(1,11,13) 98.3571 calculate D2E/DX2 analytically ! ! A21 A(1,11,14) 110.4764 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 112.8672 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 116.8625 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 116.4669 calculate D2E/DX2 analytically ! ! A25 A(8,14,11) 110.4276 calculate D2E/DX2 analytically ! ! A26 A(8,14,15) 98.4947 calculate D2E/DX2 analytically ! ! A27 A(8,14,16) 98.5135 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 116.4182 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 116.827 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 112.8007 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 132.5479 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -52.1584 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -7.3205 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 167.9733 calculate D2E/DX2 analytically ! ! D5 D(11,1,4,5) -119.9416 calculate D2E/DX2 analytically ! ! D6 D(11,1,4,6) 55.3521 calculate D2E/DX2 analytically ! ! D7 D(2,1,11,12) -50.2002 calculate D2E/DX2 analytically ! ! D8 D(2,1,11,13) -164.9501 calculate D2E/DX2 analytically ! ! D9 D(2,1,11,14) 72.6584 calculate D2E/DX2 analytically ! ! D10 D(3,1,11,12) 65.67 calculate D2E/DX2 analytically ! ! D11 D(3,1,11,13) -49.08 calculate D2E/DX2 analytically ! ! D12 D(3,1,11,14) -171.4715 calculate D2E/DX2 analytically ! ! D13 D(4,1,11,12) -171.2052 calculate D2E/DX2 analytically ! ! D14 D(4,1,11,13) 74.0448 calculate D2E/DX2 analytically ! ! D15 D(4,1,11,14) -48.3467 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) -175.1115 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) -0.091 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,7) 0.008 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,8) 175.0286 calculate D2E/DX2 analytically ! ! D20 D(4,6,8,9) 51.9506 calculate D2E/DX2 analytically ! ! D21 D(4,6,8,10) -168.3259 calculate D2E/DX2 analytically ! ! D22 D(4,6,8,14) -55.6831 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,9) -132.8504 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,10) 6.8731 calculate D2E/DX2 analytically ! ! D25 D(7,6,8,14) 119.5159 calculate D2E/DX2 analytically ! ! D26 D(6,8,14,11) 49.7665 calculate D2E/DX2 analytically ! ! D27 D(6,8,14,15) -72.6229 calculate D2E/DX2 analytically ! ! D28 D(6,8,14,16) 172.6341 calculate D2E/DX2 analytically ! ! D29 D(9,8,14,11) -71.2193 calculate D2E/DX2 analytically ! ! D30 D(9,8,14,15) 166.3913 calculate D2E/DX2 analytically ! ! D31 D(9,8,14,16) 51.6484 calculate D2E/DX2 analytically ! ! D32 D(10,8,14,11) 172.8601 calculate D2E/DX2 analytically ! ! D33 D(10,8,14,15) 50.4706 calculate D2E/DX2 analytically ! ! D34 D(10,8,14,16) -64.2723 calculate D2E/DX2 analytically ! ! D35 D(1,11,14,8) -0.849 calculate D2E/DX2 analytically ! ! D36 D(1,11,14,15) 110.3153 calculate D2E/DX2 analytically ! ! D37 D(1,11,14,16) -112.2803 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,8) 110.4721 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) -138.3636 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) -0.9592 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,8) -111.9012 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) -0.7369 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) 136.6675 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 -0.309634 1.419737 0.467446 2 1 0 -0.171286 1.170630 1.514971 3 1 0 -0.238286 2.482442 0.275268 4 6 0 -1.305308 0.667270 -0.268497 5 1 0 -2.008532 1.226301 -0.883224 6 6 0 -1.295046 -0.686342 -0.265060 7 1 0 -1.989499 -1.259305 -0.876920 8 6 0 -0.286491 -1.419575 0.473393 9 1 0 -0.148560 -1.159797 1.518590 10 1 0 -0.203132 -2.483165 0.290802 11 6 0 1.412969 0.736806 -0.229112 12 1 0 2.073961 1.224228 0.478462 13 1 0 1.396818 1.226373 -1.197203 14 6 0 1.417408 -0.720832 -0.238235 15 1 0 1.391694 -1.197654 -1.212739 16 1 0 2.093434 -1.212435 0.452383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085589 0.000000 3 H 1.082296 1.806157 0.000000 4 C 1.448857 2.172587 2.174642 0.000000 5 H 2.178986 3.021574 2.460440 1.088544 0.000000 6 C 2.437862 2.807079 3.383768 1.353655 2.132930 7 H 3.436064 3.864146 4.288934 2.133070 2.485687 8 C 2.839413 2.794158 3.907341 2.437891 3.436058 9 H 2.790133 2.330541 3.849650 2.805338 3.862858 10 H 3.908349 3.853547 4.965756 3.384206 4.289282 11 C 1.979634 2.395807 2.455257 2.719451 3.517689 12 H 2.391625 2.473531 2.640242 3.505369 4.303596 13 H 2.391741 3.133360 2.533662 2.911456 3.419794 14 C 2.839489 3.029077 3.642248 3.056293 3.993044 15 H 3.545176 3.935998 4.291166 3.412236 4.188756 16 H 3.564168 3.455003 4.372688 3.950241 4.955543 6 7 8 9 10 6 C 0.000000 7 H 1.088542 0.000000 8 C 1.449181 2.179282 0.000000 9 H 2.172555 3.022818 1.085793 0.000000 10 H 2.174818 2.460186 1.082364 1.806030 0.000000 11 C 3.059410 3.997612 2.834018 3.014952 3.640097 12 H 3.943769 4.951435 3.544214 3.421263 4.354897 13 H 3.431254 4.212875 3.553232 3.931607 4.305191 14 C 2.712806 3.507832 1.974317 2.394030 2.451907 15 H 2.894496 3.398388 2.389267 3.135917 2.540993 16 H 3.503326 4.294134 2.389015 2.483164 2.629654 11 12 13 14 15 11 C 0.000000 12 H 1.084044 0.000000 13 H 1.084959 1.807313 0.000000 14 C 1.457673 2.174391 2.170634 0.000000 15 H 2.170279 3.031693 2.424082 1.085209 0.000000 16 H 2.174168 2.436880 3.025590 1.084268 1.807011 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.309633 1.419737 0.467446 2 1 0 -0.171285 1.170630 1.514971 3 1 0 -0.238285 2.482442 0.275268 4 6 0 -1.305308 0.667271 -0.268497 5 1 0 -2.008531 1.226302 -0.883224 6 6 0 -1.295046 -0.686341 -0.265060 7 1 0 -1.989500 -1.259304 -0.876920 8 6 0 -0.286492 -1.419575 0.473393 9 1 0 -0.148561 -1.159797 1.518590 10 1 0 -0.203133 -2.483165 0.290802 11 6 0 1.412969 0.736805 -0.229112 12 1 0 2.073962 1.224227 0.478462 13 1 0 1.396819 1.226372 -1.197203 14 6 0 1.417408 -0.720833 -0.238235 15 1 0 1.391693 -1.197655 -1.212739 16 1 0 2.093433 -1.212436 0.452383 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4186638 3.8982135 2.4301812 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.585122153230 2.682914313871 0.883344921913 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 -0.323682551735 2.212170178607 2.862880289264 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 -0.450292993885 4.691135658176 0.520181133147 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 -2.466674024217 1.260958677289 -0.507385797501 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 -3.795574279176 2.317374815059 -1.669051473992 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 -2.447282901910 -1.296997302354 -0.500890808783 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 16 - 16 -3.759609412021 -2.379739816736 -1.657138640450 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 -0.541390837587 -2.682607793269 0.894583123225 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 -0.280738782982 -2.191698645015 2.869719208139 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 -0.383866136908 -4.692501687755 0.549536138895 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 2.670125123178 1.392360168942 -0.432958933758 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 3.919219428335 2.313453651022 0.904162144993 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 2.639604607511 2.317507737522 -2.262385795469 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 2.678512274359 -1.362176456035 -0.450198905268 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 2.629919417216 -2.263239426476 -2.291744580670 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 3.956015820087 -2.291172115056 0.854879977173 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.5218595435 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.911783592309E-01 A.U. after 15 cycles NFock= 14 Conv=0.32D-08 -V/T= 1.0043 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=1.53D-02 Max=1.00D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.23D-03 Max=2.48D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.42D-04 Max=3.37D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.11D-05 Max=6.76D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.35D-05 Max=1.19D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.53D-06 Max=2.16D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.21D-07 Max=2.76D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 44 RMS=6.56D-08 Max=5.64D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.02D-08 Max=5.78D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.37D-09 Max=5.28D-09 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 -- -1.04232 -0.94312 -0.91115 -0.80606 -0.74920 Alpha occ. eigenvalues -- -0.64976 -0.61107 -0.58238 -0.51506 -0.50183 Alpha occ. eigenvalues -- -0.49481 -0.47521 -0.46057 -0.43268 -0.42767 Alpha occ. eigenvalues -- -0.34220 -0.33392 Alpha virt. eigenvalues -- 0.03669 0.04394 0.10433 0.17963 0.18658 Alpha virt. eigenvalues -- 0.19163 0.21149 0.21626 0.21821 0.22951 Alpha virt. eigenvalues -- 0.23359 0.23591 0.23845 0.24033 0.24206 Alpha virt. eigenvalues -- 0.24258 0.24836 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.04232 -0.94312 -0.91115 -0.80606 -0.74920 1 1 C 1S 0.33559 -0.03226 0.47137 0.39246 -0.05095 2 1PX -0.04846 0.12685 -0.05092 0.02390 0.18030 3 1PY -0.09220 0.03044 0.02359 0.08800 0.01695 4 1PZ -0.04824 0.01978 -0.03558 0.10293 0.02514 5 2 H 1S 0.15000 0.00308 0.19158 0.23693 0.00377 6 3 H 1S 0.12092 0.00391 0.23716 0.22436 -0.00489 7 4 C 1S 0.44676 -0.30941 0.26001 -0.23639 -0.19224 8 1PX 0.07787 0.03514 0.07400 0.16017 0.01509 9 1PY -0.09375 0.09183 0.20019 0.20901 -0.13768 10 1PZ 0.04616 0.00182 0.05188 0.15223 -0.00758 11 5 H 1S 0.14963 -0.13036 0.13295 -0.15186 -0.13360 12 6 C 1S 0.44725 -0.30634 -0.26240 -0.23632 0.19314 13 1PX 0.07681 0.03757 -0.07663 0.16340 -0.01384 14 1PY 0.09479 -0.09360 0.19784 -0.20581 -0.13676 15 1PZ 0.04567 0.00286 -0.05232 0.15325 0.00880 16 7 H 1S 0.14984 -0.12883 -0.13411 -0.15181 0.13384 17 8 C 1S 0.33693 -0.02638 -0.47061 0.39272 0.05062 18 1PX -0.04968 0.12721 0.05188 0.02509 -0.18088 19 1PY 0.09126 -0.02847 0.02446 -0.08710 0.01495 20 1PZ -0.04890 0.01892 0.03582 0.10360 -0.02298 21 9 H 1S 0.15061 0.00542 -0.19059 0.23695 -0.00259 22 10 H 1S 0.12148 0.00660 -0.23671 0.22465 0.00437 23 11 C 1S 0.26155 0.49714 0.14854 -0.14603 0.41368 24 1PX -0.04431 0.05850 -0.03976 -0.08731 0.06112 25 1PY -0.05318 -0.12319 0.09406 0.08760 0.25253 26 1PZ 0.00909 -0.01181 0.01340 0.06363 -0.01174 27 12 H 1S 0.10506 0.22206 0.08676 -0.04897 0.28261 28 13 H 1S 0.11215 0.21006 0.08930 -0.07604 0.26731 29 14 C 1S 0.26253 0.49848 -0.14217 -0.14608 -0.41351 30 1PX -0.04508 0.05740 0.04014 -0.08656 -0.06257 31 1PY 0.05219 0.12286 0.09625 -0.08889 0.25168 32 1PZ 0.00998 -0.01037 -0.01363 0.06369 0.01635 33 15 H 1S 0.11294 0.21047 -0.08622 -0.07629 -0.26718 34 16 H 1S 0.10526 0.22311 -0.08394 -0.04946 -0.28222 6 7 8 9 10 O O O O O Eigenvalues -- -0.64976 -0.61107 -0.58238 -0.51506 -0.50183 1 1 C 1S -0.22955 -0.04319 -0.01069 -0.00495 -0.01221 2 1PX -0.12997 0.00155 0.07086 0.18151 0.00541 3 1PY -0.12478 -0.33392 0.06510 0.06627 0.00858 4 1PZ -0.23893 0.13437 0.20510 0.34269 -0.14371 5 2 H 1S -0.24135 0.11720 0.13600 0.24651 -0.11467 6 3 H 1S -0.17017 -0.25546 0.01675 0.01450 0.02514 7 4 C 1S 0.29154 -0.01004 0.01163 -0.02969 0.03233 8 1PX -0.08832 0.20693 -0.21970 -0.23198 0.16652 9 1PY 0.18808 -0.27873 -0.05242 -0.28698 -0.15115 10 1PZ -0.10045 0.23544 -0.06167 -0.05715 0.06397 11 5 H 1S 0.27498 -0.27488 0.10612 0.00763 -0.14877 12 6 C 1S -0.29125 -0.00805 0.01377 -0.03043 0.02789 13 1PX 0.08497 0.20207 -0.22201 -0.23544 0.16159 14 1PY 0.19235 0.28181 0.04728 0.28355 0.15507 15 1PZ 0.10086 0.23293 -0.06389 -0.05778 0.05793 16 7 H 1S -0.27599 -0.27283 0.10914 0.00627 -0.14817 17 8 C 1S 0.22890 -0.04514 -0.01333 -0.00424 -0.01316 18 1PX 0.13234 -0.00302 0.07361 0.18242 0.00853 19 1PY -0.11912 0.33619 -0.06336 -0.06224 -0.03187 20 1PZ 0.24224 0.13003 0.20117 0.34269 -0.15624 21 9 H 1S 0.24302 0.11555 0.13201 0.24657 -0.12716 22 10 H 1S 0.16838 -0.25702 0.01683 0.01565 0.04266 23 11 C 1S 0.14054 -0.00242 -0.00201 -0.01770 -0.04831 24 1PX 0.05659 -0.03952 0.21084 -0.05450 0.15624 25 1PY 0.07796 -0.11964 0.02661 0.16268 0.53209 26 1PZ -0.05786 0.11038 0.42120 -0.25368 0.02760 27 12 H 1S 0.08402 -0.00678 0.28273 -0.09323 0.23648 28 13 H 1S 0.12399 -0.10667 -0.24818 0.20554 0.13419 29 14 C 1S -0.14049 -0.00031 0.00029 -0.01709 -0.05037 30 1PX -0.05479 -0.03955 0.21519 -0.05363 0.15895 31 1PY 0.07887 0.11703 -0.03184 -0.15996 -0.53103 32 1PZ 0.06532 0.10967 0.41856 -0.25336 0.01762 33 15 H 1S -0.12792 -0.10364 -0.24693 0.20458 0.13390 34 16 H 1S -0.08183 -0.00724 0.28369 -0.09070 0.23446 11 12 13 14 15 O O O O O Eigenvalues -- -0.49481 -0.47521 -0.46057 -0.43268 -0.42767 1 1 C 1S -0.02765 0.02435 0.07745 -0.01405 -0.03766 2 1PX 0.07613 0.32754 -0.10143 -0.16437 0.09994 3 1PY 0.44824 0.13361 -0.15370 0.32742 0.00497 4 1PZ -0.25047 -0.15766 -0.23673 0.01038 0.27949 5 2 H 1S -0.24951 -0.09500 -0.11810 -0.09566 0.19667 6 3 H 1S 0.35568 0.15403 -0.04608 0.24429 -0.05238 7 4 C 1S -0.07881 -0.02040 -0.02572 0.03413 0.00377 8 1PX -0.06495 0.13748 0.28704 -0.07465 -0.20923 9 1PY -0.02418 -0.28899 -0.02751 -0.26999 0.00922 10 1PZ -0.12089 -0.27318 0.18458 0.23239 -0.14863 11 5 H 1S 0.03051 -0.07815 -0.26004 -0.16713 0.19480 12 6 C 1S 0.08013 -0.02268 0.02645 0.03273 -0.00791 13 1PX 0.07468 0.13904 -0.28159 -0.04173 0.22082 14 1PY -0.00922 0.29090 -0.01324 0.26995 -0.01925 15 1PZ 0.11960 -0.27215 -0.18656 0.25543 0.11304 16 7 H 1S -0.03909 -0.08414 0.25051 -0.19976 -0.17211 17 8 C 1S 0.02758 0.02606 -0.07615 -0.00713 0.04012 18 1PX -0.07587 0.32889 0.11111 -0.17841 -0.07516 19 1PY 0.44484 -0.13102 -0.16457 -0.32423 0.04410 20 1PZ 0.23872 -0.16719 0.23108 -0.03017 -0.28060 21 9 H 1S 0.24288 -0.10116 0.11112 -0.12514 -0.18338 22 10 H 1S -0.35061 0.15630 0.05941 0.24920 0.02108 23 11 C 1S -0.03693 0.02012 0.00587 -0.00920 0.00308 24 1PX -0.03183 -0.27773 -0.16292 0.22537 -0.12721 25 1PY 0.00754 -0.07192 -0.00617 -0.23749 0.01579 26 1PZ -0.09315 0.17316 -0.28582 -0.09682 -0.35390 27 12 H 1S -0.07841 -0.05197 -0.23178 -0.03745 -0.24698 28 13 H 1S 0.05276 -0.11930 0.20486 -0.02958 0.26918 29 14 C 1S 0.03422 0.01960 -0.00581 -0.00969 -0.00166 30 1PX 0.03926 -0.28631 0.16534 0.23426 0.09887 31 1PY -0.01705 0.06827 0.00459 0.24006 -0.01287 32 1PZ 0.09807 0.16156 0.28675 -0.06113 0.36538 33 15 H 1S -0.04963 -0.10831 -0.21152 -0.05606 -0.26769 34 16 H 1S 0.09012 -0.06607 0.22779 -0.01263 0.24752 16 17 18 19 20 O O V V V Eigenvalues -- -0.34220 -0.33392 0.03669 0.04394 0.10433 1 1 C 1S -0.06946 -0.00946 0.04439 0.12856 -0.09243 2 1PX -0.45446 0.11814 0.10325 0.45897 -0.35938 3 1PY 0.18128 -0.01982 -0.05464 -0.17333 0.13434 4 1PZ 0.17583 -0.13589 -0.04713 -0.21082 0.14892 5 2 H 1S 0.01237 -0.12702 0.08947 -0.00593 0.02768 6 3 H 1S 0.06501 0.00714 -0.00995 -0.00022 -0.02885 7 4 C 1S -0.00939 0.00058 -0.00804 -0.00206 -0.04019 8 1PX -0.03429 -0.36482 0.36678 -0.09135 0.20626 9 1PY 0.02258 0.02171 -0.00934 0.02864 0.00943 10 1PZ 0.19882 0.41898 -0.44085 0.12991 -0.29345 11 5 H 1S -0.08966 0.01264 0.01805 0.05215 -0.02143 12 6 C 1S 0.00962 0.00014 0.00787 -0.00314 0.04093 13 1PX 0.00934 -0.36604 -0.37248 -0.06014 -0.20611 14 1PY 0.02206 -0.02660 -0.01509 -0.02890 0.00711 15 1PZ -0.16935 0.43092 0.44957 0.09321 0.29504 16 7 H 1S 0.08887 0.00706 -0.01405 0.05259 0.02190 17 8 C 1S 0.06865 -0.01400 -0.03492 0.13088 0.09411 18 1PX 0.45508 0.08924 -0.06818 0.45786 0.36328 19 1PY 0.18453 0.00906 -0.04224 0.17920 0.13943 20 1PZ -0.18586 -0.12484 0.03212 -0.21513 -0.15380 21 9 H 1S -0.02056 -0.12575 -0.08923 0.00135 -0.02737 22 10 H 1S -0.06370 0.01036 0.00913 -0.00142 0.02869 23 11 C 1S -0.02300 0.07648 -0.09672 -0.10007 0.10424 24 1PX 0.35400 -0.34006 0.34120 0.34849 -0.37144 25 1PY -0.01248 0.10883 -0.09244 -0.09146 0.10830 26 1PZ -0.14933 0.12807 -0.13591 -0.14133 0.15152 27 12 H 1S 0.09305 -0.01584 0.03562 -0.05178 -0.01087 28 13 H 1S 0.09960 -0.00132 0.02308 -0.05261 -0.01466 29 14 C 1S 0.02742 0.07524 0.08962 -0.10601 -0.10610 30 1PX -0.37017 -0.31331 -0.31197 0.36483 0.37289 31 1PY -0.02309 -0.11156 -0.08927 0.10161 0.11386 32 1PZ 0.15835 0.12297 0.12801 -0.15327 -0.15821 33 15 H 1S -0.09718 0.00289 -0.02532 -0.04942 0.01193 34 16 H 1S -0.09651 -0.00814 -0.04114 -0.05112 0.01207 21 22 23 24 25 V V V V V Eigenvalues -- 0.17963 0.18658 0.19163 0.21149 0.21626 1 1 C 1S -0.21647 -0.10674 0.10444 0.01656 -0.18148 2 1PX 0.25155 0.20476 -0.14124 -0.01301 0.11625 3 1PY 0.20409 0.20987 -0.15819 -0.04195 -0.10614 4 1PZ 0.27138 0.11530 -0.11479 0.02460 0.28572 5 2 H 1S -0.08907 0.00487 0.01125 -0.04665 -0.18855 6 3 H 1S 0.00766 -0.14205 0.05896 0.03352 0.29899 7 4 C 1S 0.15569 0.08282 -0.05736 -0.00908 0.35099 8 1PX 0.33714 0.14802 -0.11240 -0.00792 0.20411 9 1PY 0.12855 0.36015 -0.29488 -0.00603 -0.23245 10 1PZ 0.25035 0.09382 -0.07403 -0.01393 0.09278 11 5 H 1S 0.21104 -0.12513 0.10002 -0.00331 0.01440 12 6 C 1S 0.15707 -0.08267 0.05595 -0.00932 -0.34527 13 1PX 0.34186 -0.15244 0.11328 -0.00900 -0.20059 14 1PY -0.12582 0.35714 -0.29172 0.00794 -0.23981 15 1PZ 0.25171 -0.09448 0.07253 -0.01386 -0.09129 16 7 H 1S 0.20978 0.12646 -0.10273 -0.00262 -0.02046 17 8 C 1S -0.21828 0.10620 -0.10208 0.01730 0.17949 18 1PX 0.25735 -0.20707 0.14067 -0.01358 -0.11358 19 1PY -0.20078 0.20645 -0.15296 0.04248 -0.12008 20 1PZ 0.27453 -0.11477 0.11350 0.02182 -0.28904 21 9 H 1S -0.08975 -0.00647 -0.01140 -0.04527 0.19688 22 10 H 1S 0.00705 0.14304 -0.05842 0.03314 -0.30795 23 11 C 1S 0.00547 -0.17923 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0.09491 0.12070 -0.46685 -0.01221 28 13 H 1S 0.01215 0.00928 0.16296 -0.20775 0.02213 29 14 C 1S 0.02426 0.05479 -0.14326 -0.38293 -0.00828 30 1PX 0.01500 0.06015 -0.05749 -0.23056 0.00567 31 1PY -0.00796 -0.01802 0.09114 0.08642 0.00579 32 1PZ 0.03746 0.03652 0.04326 -0.09475 0.02912 33 15 H 1S 0.01442 -0.00852 0.15206 0.21338 0.02947 34 16 H 1S -0.05897 -0.09509 0.12272 0.47183 -0.00954 31 32 33 34 V V V V Eigenvalues -- 0.24033 0.24206 0.24258 0.24836 1 1 C 1S -0.00387 0.15461 0.07056 -0.33482 2 1PX -0.01655 0.05135 0.03331 -0.00639 3 1PY -0.11089 0.06476 0.32567 -0.04715 4 1PZ 0.00064 0.05667 -0.08851 -0.18720 5 2 H 1S -0.02271 -0.14342 0.09184 0.37250 6 3 H 1S 0.08875 -0.15320 -0.32934 0.21135 7 4 C 1S -0.05525 0.01788 0.16643 -0.15273 8 1PX -0.08154 -0.02351 0.14163 0.18598 9 1PY 0.11305 -0.00628 -0.33042 0.05290 10 1PZ -0.06958 -0.01006 0.13651 0.19439 11 5 H 1S -0.08949 -0.02457 0.17015 0.25530 12 6 C 1S 0.05413 0.00799 -0.16783 0.15288 13 1PX 0.07874 -0.03822 -0.13477 -0.18662 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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 7 H 1S 0.86268 17 8 C 1S 0.00000 1.12219 18 1PX 0.00000 0.00000 0.97958 19 1PY 0.00000 0.00000 0.00000 1.07400 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.08262 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 0.85818 22 10 H 1S 0.00000 0.87135 23 11 C 1S 0.00000 0.00000 1.12152 24 1PX 0.00000 0.00000 0.00000 1.01509 25 1PY 0.00000 0.00000 0.00000 0.00000 1.00579 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 1.11264 27 12 H 1S 0.00000 0.87136 28 13 H 1S 0.00000 0.00000 0.86550 29 14 C 1S 0.00000 0.00000 0.00000 1.12123 30 1PX 0.00000 0.00000 0.00000 0.00000 1.01611 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 1.00516 32 1PZ 0.00000 1.11218 33 15 H 1S 0.00000 0.00000 0.86549 34 16 H 1S 0.00000 0.00000 0.00000 0.87121 Gross orbital populations: 1 1 1 C 1S 1.12242 2 1PX 0.97973 3 1PY 1.07333 4 1PZ 1.08348 5 2 H 1S 0.85821 6 3 H 1S 0.87128 7 4 C 1S 1.10296 8 1PX 1.01644 9 1PY 0.99955 10 1PZ 1.03843 11 5 H 1S 0.86267 12 6 C 1S 1.10305 13 1PX 1.01547 14 1PY 1.00074 15 1PZ 1.03834 16 7 H 1S 0.86268 17 8 C 1S 1.12219 18 1PX 0.97958 19 1PY 1.07400 20 1PZ 1.08262 21 9 H 1S 0.85818 22 10 H 1S 0.87135 23 11 C 1S 1.12152 24 1PX 1.01509 25 1PY 1.00579 26 1PZ 1.11264 27 12 H 1S 0.87136 28 13 H 1S 0.86550 29 14 C 1S 1.12123 30 1PX 1.01611 31 1PY 1.00516 32 1PZ 1.11218 33 15 H 1S 0.86549 34 16 H 1S 0.87121 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.258972 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.858212 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.871284 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.157373 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862671 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.157601 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862683 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.258400 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.858179 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.871347 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.255032 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871364 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 C 0.000000 0.000000 0.000000 0.000000 7 H 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 0.865499 0.000000 0.000000 0.000000 14 C 0.000000 4.254686 0.000000 0.000000 15 H 0.000000 0.000000 0.865490 0.000000 16 H 0.000000 0.000000 0.000000 0.871208 Mulliken charges: 1 1 C -0.258972 2 H 0.141788 3 H 0.128716 4 C -0.157373 5 H 0.137329 6 C -0.157601 7 H 0.137317 8 C -0.258400 9 H 0.141821 10 H 0.128653 11 C -0.255032 12 H 0.128636 13 H 0.134501 14 C -0.254686 15 H 0.134510 16 H 0.128792 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011532 4 C -0.020044 6 C -0.020284 8 C 0.012074 11 C 0.008105 14 C 0.008616 APT charges: 1 1 C -0.258972 2 H 0.141788 3 H 0.128716 4 C -0.157373 5 H 0.137329 6 C -0.157601 7 H 0.137317 8 C -0.258400 9 H 0.141821 10 H 0.128653 11 C -0.255032 12 H 0.128636 13 H 0.134501 14 C -0.254686 15 H 0.134510 16 H 0.128792 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.011532 4 C -0.020044 6 C -0.020284 8 C 0.012074 11 C 0.008105 14 C 0.008616 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5570 Y= 0.0021 Z= 0.1016 Tot= 0.5662 N-N= 1.435218595435D+02 E-N=-2.453264915039D+02 KE=-2.097682587808D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.042324 -1.062586 2 O -0.943123 -0.965523 3 O -0.911147 -0.935143 4 O -0.806062 -0.819295 5 O -0.749202 -0.775981 6 O -0.649760 -0.677689 7 O -0.611074 -0.606993 8 O -0.582376 -0.584658 9 O -0.515058 -0.495880 10 O -0.501828 -0.487286 11 O -0.494811 -0.513369 12 O -0.475214 -0.463189 13 O -0.460568 -0.476088 14 O -0.432678 -0.439252 15 O -0.427675 -0.453536 16 O -0.342199 -0.371644 17 O -0.333924 -0.360299 18 V 0.036691 -0.256807 19 V 0.043941 -0.253314 20 V 0.104334 -0.217346 21 V 0.179632 -0.179354 22 V 0.186585 -0.163647 23 V 0.191630 -0.160015 24 V 0.211486 -0.234809 25 V 0.216264 -0.203958 26 V 0.218205 -0.228380 27 V 0.229506 -0.234814 28 V 0.233589 -0.240996 29 V 0.235906 -0.238237 30 V 0.238452 -0.211693 31 V 0.240330 -0.205991 32 V 0.242062 -0.232314 33 V 0.242581 -0.175788 34 V 0.248362 -0.217671 Total kinetic energy from orbitals=-2.097682587808D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 50.412 -0.089 49.421 -2.340 -0.049 23.069 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 0.057809404 -0.022873931 -0.023417597 2 1 0.000028876 -0.000033112 0.000033530 3 1 0.000004814 -0.000018653 -0.000001380 4 6 -0.000006374 -0.000040820 0.000013659 5 1 0.000012127 0.000007955 -0.000025467 6 6 -0.000043475 0.000001367 -0.000010878 7 1 -0.000005267 0.000013763 0.000019414 8 6 0.057360416 0.023540675 -0.023968383 9 1 0.000040890 -0.000008784 0.000025473 10 1 -0.000003266 -0.000005504 -0.000016820 11 6 -0.057888609 0.022923266 0.023375082 12 1 0.000054104 0.000016082 0.000009238 13 1 0.000004524 0.000014407 0.000004046 14 6 -0.057428049 -0.023527647 0.023915065 15 1 0.000068615 -0.000012280 -0.000003521 16 1 -0.000008729 0.000003215 0.000048540 ------------------------------------------------------------------- Cartesian Forces: Max 0.057888609 RMS 0.019191381 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.065483950 RMS 0.009889210 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 --- -0.03490 0.00038 0.00346 0.00681 0.00950 Eigenvalues --- 0.01580 0.01749 0.02280 0.02980 0.03127 Eigenvalues --- 0.03211 0.03440 0.03683 0.04148 0.04691 Eigenvalues --- 0.04757 0.05213 0.05354 0.05663 0.06869 Eigenvalues --- 0.07194 0.08039 0.08443 0.10726 0.10777 Eigenvalues --- 0.11638 0.13380 0.14258 0.25695 0.25790 Eigenvalues --- 0.25841 0.25865 0.26328 0.26892 0.26934 Eigenvalues --- 0.27587 0.27891 0.28098 0.42485 0.42994 Eigenvalues --- 0.43163 0.67960 Eigenvectors required to have negative eigenvalues: R4 R11 D43 D39 D1 1 -0.56399 -0.55590 -0.18961 0.18646 -0.17218 D23 D2 D20 R14 A3 1 0.17023 -0.16551 0.16378 0.12507 0.09714 RFO step: Lambda0=5.901292101D-02 Lambda=-2.90792546D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.517 Iteration 1 RMS(Cart)= 0.04068422 RMS(Int)= 0.00273783 Iteration 2 RMS(Cart)= 0.00209192 RMS(Int)= 0.00170359 Iteration 3 RMS(Cart)= 0.00000246 RMS(Int)= 0.00170359 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00170359 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05147 0.00004 0.00000 -0.00614 -0.00614 2.04533 R2 2.04524 -0.00002 0.00000 -0.00357 -0.00357 2.04167 R3 2.73794 -0.00141 0.00000 -0.04202 -0.04177 2.69617 R4 3.74097 -0.06548 0.00000 0.12082 0.12064 3.86160 R5 2.05705 0.00001 0.00000 0.00309 0.00309 2.06014 R6 2.55804 -0.00287 0.00000 0.01859 0.01910 2.57714 R7 2.05705 -0.00001 0.00000 0.00296 0.00296 2.06000 R8 2.73856 -0.00147 0.00000 -0.04150 -0.04123 2.69733 R9 2.05185 0.00003 0.00000 -0.00586 -0.00586 2.04600 R10 2.04537 0.00001 0.00000 -0.00324 -0.00324 2.04214 R11 3.73092 -0.06546 0.00000 0.11201 0.11184 3.84276 R12 2.04855 0.00005 0.00000 -0.00369 -0.00369 2.04485 R13 2.05028 0.00000 0.00000 -0.00529 -0.00529 2.04499 R14 2.75460 0.00286 0.00000 -0.05086 -0.05136 2.70324 R15 2.05075 0.00001 0.00000 -0.00497 -0.00497 2.04578 R16 2.04897 0.00002 0.00000 -0.00341 -0.00341 2.04556 A1 1.96953 -0.00009 0.00000 0.02261 0.01801 1.98754 A2 2.04715 0.00107 0.00000 0.05172 0.04702 2.09417 A3 1.72083 -0.00081 0.00000 -0.08110 -0.07959 1.64124 A4 2.05450 -0.00071 0.00000 0.02404 0.02154 2.07604 A5 1.79148 0.00150 0.00000 -0.02987 -0.02943 1.76204 A6 1.81326 -0.00103 0.00000 -0.03751 -0.03701 1.77625 A7 2.05340 0.00131 0.00000 0.01093 0.01113 2.06453 A8 2.10928 -0.00260 0.00000 0.00522 0.00439 2.11367 A9 2.11750 0.00119 0.00000 -0.01829 -0.01802 2.09947 A10 2.11774 0.00123 0.00000 -0.01811 -0.01785 2.09989 A11 2.10891 -0.00269 0.00000 0.00501 0.00420 2.11311 A12 2.05341 0.00137 0.00000 0.01093 0.01112 2.06453 A13 2.04639 0.00104 0.00000 0.05055 0.04617 2.09256 A14 2.05423 -0.00067 0.00000 0.02335 0.02100 2.07523 A15 1.81099 -0.00103 0.00000 -0.03552 -0.03505 1.77593 A16 1.96894 -0.00010 0.00000 0.02212 0.01772 1.98666 A17 1.72405 -0.00080 0.00000 -0.07879 -0.07736 1.64669 A18 1.79313 0.00149 0.00000 -0.03016 -0.02977 1.76335 A19 1.71712 -0.00132 0.00000 -0.07527 -0.07423 1.64288 A20 1.71666 -0.00148 0.00000 -0.07219 -0.07087 1.64579 A21 1.92818 0.00375 0.00000 -0.00464 -0.00489 1.92329 A22 1.96990 0.00042 0.00000 0.02436 0.01771 1.98762 A23 2.03963 -0.00148 0.00000 0.03357 0.03118 2.07081 A24 2.03273 0.00027 0.00000 0.04660 0.04376 2.07649 A25 1.92733 0.00371 0.00000 -0.00413 -0.00438 1.92294 A26 1.71906 -0.00136 0.00000 -0.06896 -0.06773 1.65133 A27 1.71938 -0.00142 0.00000 -0.07557 -0.07457 1.64482 A28 2.03188 0.00021 0.00000 0.04534 0.04268 2.07456 A29 2.03901 -0.00143 0.00000 0.03323 0.03095 2.06996 A30 1.96874 0.00043 0.00000 0.02407 0.01769 1.98644 D1 2.31340 0.00009 0.00000 0.16341 0.16518 2.47857 D2 -0.91034 -0.00114 0.00000 0.13324 0.13501 -0.77533 D3 -0.12777 -0.00026 0.00000 0.01429 0.01333 -0.11443 D4 2.93169 -0.00149 0.00000 -0.01588 -0.01684 2.91485 D5 -2.09338 -0.00107 0.00000 0.06455 0.06425 -2.02913 D6 0.96608 -0.00230 0.00000 0.03438 0.03408 1.00015 D7 -0.87616 -0.00029 0.00000 -0.00513 -0.00397 -0.88013 D8 -2.87892 -0.00008 0.00000 0.00351 0.00282 -2.87610 D9 1.26813 -0.00114 0.00000 -0.00923 -0.00852 1.25961 D10 1.14616 -0.00022 0.00000 -0.01556 -0.01433 1.13183 D11 -0.85661 -0.00002 0.00000 -0.00693 -0.00754 -0.86414 D12 -2.99274 -0.00107 0.00000 -0.01966 -0.01888 -3.01162 D13 -2.98809 -0.00080 0.00000 -0.01803 -0.01733 -3.00543 D14 1.29233 -0.00059 0.00000 -0.00940 -0.01054 1.28179 D15 -0.84381 -0.00165 0.00000 -0.02213 -0.02188 -0.86569 D16 -3.05627 0.00125 0.00000 0.02897 0.02848 -3.02779 D17 -0.00159 -0.00003 0.00000 -0.00056 -0.00057 -0.00216 D18 0.00014 -0.00003 0.00000 -0.00088 -0.00088 -0.00074 D19 3.05483 -0.00130 0.00000 -0.03041 -0.02993 3.02489 D20 0.90671 0.00112 0.00000 -0.13090 -0.13258 0.77413 D21 -2.93784 0.00147 0.00000 0.01402 0.01493 -2.92291 D22 -0.97185 0.00228 0.00000 -0.03558 -0.03532 -1.00717 D23 -2.31868 -0.00010 0.00000 -0.16077 -0.16246 -2.48114 D24 0.11996 0.00025 0.00000 -0.01586 -0.01495 0.10501 D25 2.08595 0.00105 0.00000 -0.06545 -0.06520 2.02075 D26 0.86859 0.00158 0.00000 0.02245 0.02213 0.89072 D27 -1.26751 0.00053 0.00000 0.00923 0.01031 -1.25720 D28 3.01303 0.00073 0.00000 0.01800 0.01731 3.03034 D29 -1.24301 0.00109 0.00000 0.00929 0.00860 -1.23441 D30 2.90408 0.00005 0.00000 -0.00394 -0.00322 2.90086 D31 0.90143 0.00025 0.00000 0.00483 0.00378 0.90521 D32 3.01698 0.00104 0.00000 0.01998 0.01917 3.03615 D33 0.88088 -0.00001 0.00000 0.00675 0.00735 0.88823 D34 -1.12176 0.00019 0.00000 0.01553 0.01434 -1.10742 D35 -0.01482 -0.00009 0.00000 0.00016 0.00016 -0.01465 D36 1.92537 0.00083 0.00000 -0.06295 -0.06410 1.86126 D37 -1.95966 0.00000 0.00000 0.07913 0.07989 -1.87977 D38 1.92810 -0.00007 0.00000 -0.07860 -0.07939 1.84872 D39 -2.41490 0.00085 0.00000 -0.14171 -0.14365 -2.55855 D40 -0.01674 0.00002 0.00000 0.00037 0.00034 -0.01640 D41 -1.95304 -0.00091 0.00000 0.06699 0.06820 -1.88484 D42 -0.01286 0.00001 0.00000 0.00388 0.00393 -0.00893 D43 2.38530 -0.00082 0.00000 0.14596 0.14793 2.53322 Item Value Threshold Converged? Maximum Force 0.065484 0.000450 NO RMS Force 0.009889 0.000300 NO Maximum Displacement 0.115891 0.001800 NO RMS Displacement 0.040305 0.001200 NO Predicted change in Energy= 1.515765D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.341585 1.419464 0.494112 2 1 0 -0.114901 1.129813 1.512041 3 1 0 -0.239932 2.478838 0.307912 4 6 0 -1.291237 0.672862 -0.265080 5 1 0 -1.960352 1.215751 -0.932944 6 6 0 -1.280032 -0.690852 -0.261998 7 1 0 -1.940400 -1.248034 -0.926676 8 6 0 -0.315903 -1.417933 0.499040 9 1 0 -0.092248 -1.117450 1.514873 10 1 0 -0.202674 -2.478019 0.322393 11 6 0 1.428759 0.722416 -0.251396 12 1 0 2.031646 1.238081 0.484496 13 1 0 1.335491 1.252148 -1.190416 14 6 0 1.431923 -0.708047 -0.260100 15 1 0 1.332415 -1.225112 -1.205997 16 1 0 2.049539 -1.229243 0.460064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082340 0.000000 3 H 1.080406 1.812574 0.000000 4 C 1.426754 2.179617 2.166821 0.000000 5 H 2.167578 3.064478 2.468796 1.090177 0.000000 6 C 2.430189 2.796349 3.384308 1.363763 2.132637 7 H 3.419122 3.864446 4.278478 2.132830 2.463874 8 C 2.837517 2.749106 3.902194 2.430345 3.419223 9 H 2.745916 2.247379 3.796294 2.794821 3.863347 10 H 3.903736 3.799924 4.957018 3.384988 4.278930 11 C 2.043471 2.378774 2.486438 2.720482 3.491986 12 H 2.380172 2.382275 2.594364 3.452953 4.236235 13 H 2.382901 3.069508 2.496340 2.844560 3.306086 14 C 2.870622 2.985110 3.643346 3.053282 3.957430 15 H 3.561801 3.876612 4.299237 3.372117 4.107881 16 H 3.568512 3.369956 4.360584 3.912112 4.898745 6 7 8 9 10 6 C 0.000000 7 H 1.090108 0.000000 8 C 1.427365 2.168069 0.000000 9 H 2.179469 3.064944 1.082695 0.000000 10 H 2.167067 2.468345 1.080652 1.812554 0.000000 11 C 3.055322 3.961049 2.861484 2.969558 3.637801 12 H 3.904517 4.893805 3.544800 3.334836 4.339109 13 H 3.387945 4.129399 3.565206 3.869370 4.309141 14 C 2.712011 3.479724 2.033501 2.375129 2.478711 15 H 2.828683 3.284793 2.379345 3.073172 2.502449 16 H 3.449244 4.224100 2.373276 2.390057 2.578927 11 12 13 14 15 11 C 0.000000 12 H 1.082090 0.000000 13 H 1.082162 1.813880 0.000000 14 C 1.430493 2.168295 2.171900 0.000000 15 H 2.171039 3.068226 2.477311 1.082580 0.000000 16 H 2.168067 2.467509 3.064515 1.082465 1.813848 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.361620 1.415412 0.489454 2 1 0 -0.139119 1.128723 1.509142 3 1 0 -0.271005 2.475853 0.303623 4 6 0 -1.296801 0.657522 -0.276487 5 1 0 -1.967256 1.192347 -0.949495 6 6 0 -1.269645 -0.705966 -0.272821 7 1 0 -1.918489 -1.271034 -0.942175 8 6 0 -0.302738 -1.421487 0.495614 9 1 0 -0.090163 -1.118119 1.512968 10 1 0 -0.175791 -2.480223 0.320201 11 6 0 1.422252 0.738947 -0.242647 12 1 0 2.013579 1.261847 0.497507 13 1 0 1.329755 1.267286 -1.182528 14 6 0 1.442238 -0.691383 -0.250802 15 1 0 1.355816 -1.209844 -1.197221 16 1 0 2.060556 -1.205104 0.474115 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3995014 3.8834299 2.4409222 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.6907173341 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: "\\icnas1.cc.ic.ac.uk\cf1014\Desktop\Charlie Farnham Transition Structures Lab\Exercise 1 Reaction of Butadiene with Ethylene\ts pm6 optimised and jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.000158 0.002369 -0.005844 Ang= 0.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.105531253773 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 1.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.042466635 -0.017317031 -0.019581988 2 1 -0.001557871 -0.000102902 0.000895822 3 1 -0.001269930 0.000797329 0.001053200 4 6 -0.001326848 0.004481045 0.001470521 5 1 0.000565526 0.000167486 -0.000148378 6 6 -0.001302501 -0.004514639 0.001526655 7 1 0.000548632 -0.000144674 -0.000112320 8 6 0.042159546 0.017756269 -0.020007982 9 1 -0.001581801 0.000022977 0.000902497 10 1 -0.001285263 -0.000802491 0.001057454 11 6 -0.042066783 0.016369613 0.017904534 12 1 0.001783287 -0.000346393 -0.000517603 13 1 0.001407876 -0.000917878 -0.001130665 14 6 -0.041811761 -0.016780951 0.018341897 15 1 0.001527558 0.000929723 -0.001135401 16 1 0.001743699 0.000402516 -0.000518241 ------------------------------------------------------------------- Cartesian Forces: Max 0.042466635 RMS 0.014275748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044252391 RMS 0.006719645 Search for a saddle point. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.05309 0.00038 0.00346 0.00761 0.00949 Eigenvalues --- 0.01625 0.01749 0.02279 0.02976 0.03131 Eigenvalues --- 0.03215 0.03437 0.03744 0.04145 0.04687 Eigenvalues --- 0.04749 0.05192 0.05325 0.05645 0.06863 Eigenvalues --- 0.07187 0.08006 0.08699 0.10717 0.10770 Eigenvalues --- 0.11575 0.13371 0.14207 0.25695 0.25790 Eigenvalues --- 0.25841 0.25864 0.26326 0.26874 0.26932 Eigenvalues --- 0.27572 0.27890 0.28097 0.42211 0.42980 Eigenvalues --- 0.43146 0.67891 Eigenvectors required to have negative eigenvalues: R4 R11 D43 D39 D1 1 -0.56304 -0.55609 -0.19293 0.18946 -0.17457 D23 D2 D20 R14 R3 1 0.17223 -0.16828 0.16605 0.13699 0.10336 RFO step: Lambda0=3.255605687D-02 Lambda=-1.32752209D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.695 Iteration 1 RMS(Cart)= 0.04323707 RMS(Int)= 0.00260496 Iteration 2 RMS(Cart)= 0.00214244 RMS(Int)= 0.00142596 Iteration 3 RMS(Cart)= 0.00000248 RMS(Int)= 0.00142596 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00142596 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04533 0.00054 0.00000 -0.00199 -0.00199 2.04334 R2 2.04167 0.00048 0.00000 -0.00104 -0.00104 2.04063 R3 2.69617 -0.00178 0.00000 -0.05325 -0.05305 2.64312 R4 3.86160 -0.04425 0.00000 0.13652 0.13636 3.99796 R5 2.06014 -0.00017 0.00000 0.00162 0.00162 2.06176 R6 2.57714 0.00158 0.00000 0.03392 0.03432 2.61146 R7 2.06000 -0.00019 0.00000 0.00146 0.00146 2.06147 R8 2.69733 -0.00183 0.00000 -0.05263 -0.05241 2.64492 R9 2.04600 0.00053 0.00000 -0.00170 -0.00170 2.04429 R10 2.04214 0.00048 0.00000 -0.00077 -0.00077 2.04136 R11 3.84276 -0.04419 0.00000 0.12677 0.12665 3.96941 R12 2.04485 0.00048 0.00000 -0.00173 -0.00173 2.04313 R13 2.04499 0.00041 0.00000 -0.00294 -0.00294 2.04205 R14 2.70324 0.00155 0.00000 -0.06081 -0.06122 2.64202 R15 2.04578 0.00041 0.00000 -0.00263 -0.00263 2.04315 R16 2.04556 0.00046 0.00000 -0.00144 -0.00144 2.04412 A1 1.98754 -0.00007 0.00000 0.00617 0.00288 1.99042 A2 2.09417 0.00005 0.00000 0.03892 0.03432 2.12849 A3 1.64124 0.00011 0.00000 -0.08201 -0.08074 1.56050 A4 2.07604 -0.00097 0.00000 0.02249 0.02081 2.09685 A5 1.76204 0.00193 0.00000 -0.01301 -0.01249 1.74955 A6 1.77625 -0.00008 0.00000 -0.03518 -0.03470 1.74155 A7 2.06453 0.00074 0.00000 0.01494 0.01503 2.07956 A8 2.11367 -0.00216 0.00000 0.00043 -0.00068 2.11299 A9 2.09947 0.00129 0.00000 -0.01969 -0.01949 2.07999 A10 2.09989 0.00132 0.00000 -0.01944 -0.01925 2.08065 A11 2.11311 -0.00224 0.00000 0.00010 -0.00098 2.11213 A12 2.06453 0.00079 0.00000 0.01498 0.01505 2.07958 A13 2.09256 0.00002 0.00000 0.03785 0.03367 2.12623 A14 2.07523 -0.00095 0.00000 0.02199 0.02046 2.09569 A15 1.77593 -0.00008 0.00000 -0.03262 -0.03218 1.74375 A16 1.98666 -0.00009 0.00000 0.00583 0.00273 1.98938 A17 1.64669 0.00014 0.00000 -0.07889 -0.07770 1.56900 A18 1.76335 0.00193 0.00000 -0.01357 -0.01313 1.75022 A19 1.64288 -0.00008 0.00000 -0.06863 -0.06754 1.57534 A20 1.64579 -0.00009 0.00000 -0.06480 -0.06347 1.58232 A21 1.92329 0.00259 0.00000 -0.00716 -0.00745 1.91584 A22 1.98762 0.00051 0.00000 0.01101 0.00555 1.99317 A23 2.07081 -0.00153 0.00000 0.02918 0.02689 2.09771 A24 2.07649 -0.00034 0.00000 0.03681 0.03400 2.11049 A25 1.92294 0.00254 0.00000 -0.00655 -0.00683 1.91612 A26 1.65133 0.00003 0.00000 -0.06059 -0.05939 1.59194 A27 1.64482 -0.00010 0.00000 -0.06860 -0.06756 1.57725 A28 2.07456 -0.00039 0.00000 0.03559 0.03303 2.10759 A29 2.06996 -0.00152 0.00000 0.02884 0.02669 2.09665 A30 1.98644 0.00050 0.00000 0.01079 0.00567 1.99211 D1 2.47857 -0.00082 0.00000 0.19020 0.19150 2.67007 D2 -0.77533 -0.00205 0.00000 0.14507 0.14618 -0.62915 D3 -0.11443 0.00117 0.00000 0.05266 0.05218 -0.06225 D4 2.91485 -0.00006 0.00000 0.00753 0.00687 2.92172 D5 -2.02913 -0.00072 0.00000 0.08236 0.08220 -1.94693 D6 1.00015 -0.00195 0.00000 0.03722 0.03688 1.03703 D7 -0.88013 -0.00028 0.00000 -0.01390 -0.01272 -0.89285 D8 -2.87610 -0.00077 0.00000 -0.00977 -0.01001 -2.88611 D9 1.25961 -0.00120 0.00000 -0.01686 -0.01597 1.24364 D10 1.13183 0.00000 0.00000 -0.03003 -0.02904 1.10279 D11 -0.86414 -0.00049 0.00000 -0.02590 -0.02633 -0.89047 D12 -3.01162 -0.00091 0.00000 -0.03299 -0.03229 -3.04391 D13 -3.00543 -0.00035 0.00000 -0.02336 -0.02308 -3.02850 D14 1.28179 -0.00084 0.00000 -0.01923 -0.02037 1.26142 D15 -0.86569 -0.00127 0.00000 -0.02632 -0.02633 -0.89202 D16 -3.02779 0.00127 0.00000 0.04280 0.04212 -2.98567 D17 -0.00216 -0.00002 0.00000 -0.00084 -0.00086 -0.00302 D18 -0.00074 -0.00002 0.00000 -0.00099 -0.00100 -0.00174 D19 3.02489 -0.00131 0.00000 -0.04463 -0.04398 2.98091 D20 0.77413 0.00207 0.00000 -0.14081 -0.14187 0.63226 D21 -2.92291 0.00004 0.00000 -0.00925 -0.00864 -2.93155 D22 -1.00717 0.00194 0.00000 -0.03812 -0.03784 -1.04501 D23 -2.48114 0.00084 0.00000 -0.18580 -0.18704 -2.66818 D24 0.10501 -0.00119 0.00000 -0.05424 -0.05381 0.05120 D25 2.02075 0.00071 0.00000 -0.08311 -0.08301 1.93773 D26 0.89072 0.00121 0.00000 0.02506 0.02498 0.91570 D27 -1.25720 0.00078 0.00000 0.01726 0.01830 -1.23889 D28 3.03034 0.00029 0.00000 0.02188 0.02158 3.05192 D29 -1.23441 0.00117 0.00000 0.01566 0.01482 -1.21959 D30 2.90086 0.00074 0.00000 0.00786 0.00815 2.90901 D31 0.90521 0.00025 0.00000 0.01248 0.01143 0.91664 D32 3.03615 0.00088 0.00000 0.03188 0.03115 3.06730 D33 0.88823 0.00045 0.00000 0.02407 0.02448 0.91271 D34 -1.10742 -0.00004 0.00000 0.02869 0.02776 -1.07966 D35 -0.01465 -0.00005 0.00000 0.00114 0.00114 -0.01352 D36 1.86126 0.00153 0.00000 -0.06055 -0.06140 1.79986 D37 -1.87977 -0.00081 0.00000 0.07650 0.07701 -1.80276 D38 1.84872 0.00077 0.00000 -0.07452 -0.07506 1.77365 D39 -2.55855 0.00235 0.00000 -0.13621 -0.13759 -2.69615 D40 -0.01640 0.00000 0.00000 0.00084 0.00081 -0.01559 D41 -1.88484 -0.00154 0.00000 0.06800 0.06889 -1.81595 D42 -0.00893 0.00004 0.00000 0.00632 0.00636 -0.00257 D43 2.53322 -0.00231 0.00000 0.14336 0.14477 2.67799 Item Value Threshold Converged? Maximum Force 0.044252 0.000450 NO RMS Force 0.006720 0.000300 NO Maximum Displacement 0.115999 0.001800 NO RMS Displacement 0.043053 0.001200 NO Predicted change in Energy= 1.100225D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.377585 1.413781 0.522748 2 1 0 -0.065036 1.078204 1.501974 3 1 0 -0.258486 2.475036 0.362615 4 6 0 -1.279352 0.682653 -0.257362 5 1 0 -1.899589 1.207729 -0.985345 6 6 0 -1.267192 -0.699219 -0.254833 7 1 0 -1.879016 -1.238350 -0.979421 8 6 0 -0.349283 -1.410944 0.526105 9 1 0 -0.043456 -1.064911 1.504373 10 1 0 -0.218706 -2.472603 0.375260 11 6 0 1.447712 0.705254 -0.278606 12 1 0 1.996350 1.245664 0.480271 13 1 0 1.280459 1.265221 -1.187546 14 6 0 1.449803 -0.692822 -0.286166 15 1 0 1.281484 -1.241028 -1.202741 16 1 0 2.012401 -1.238983 0.459000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081288 0.000000 3 H 1.079856 1.812926 0.000000 4 C 1.398680 2.174003 2.153875 0.000000 5 H 2.152509 3.093398 2.473111 1.091035 0.000000 6 C 2.420909 2.773225 3.387421 1.381927 2.137762 7 H 3.397735 3.848931 4.268069 2.138040 2.446173 8 C 2.824869 2.688675 3.890478 2.421156 3.397849 9 H 2.686846 2.143225 3.725731 2.772206 3.848222 10 H 3.892426 3.728448 4.947815 3.388336 4.268660 11 C 2.115629 2.366001 2.540552 2.727241 3.457801 12 H 2.380260 2.306779 2.570892 3.404602 4.162669 13 H 2.386689 3.013112 2.496999 2.785186 3.186988 14 C 2.903699 2.937468 3.657116 3.056314 3.913997 15 H 3.574609 3.808862 4.316362 3.339486 4.020310 16 H 3.571170 3.282209 4.354327 3.878338 4.834894 6 7 8 9 10 6 C 0.000000 7 H 1.090880 0.000000 8 C 1.399633 2.153249 0.000000 9 H 2.173951 3.093314 1.081794 0.000000 10 H 2.154352 2.472887 1.080243 1.813065 0.000000 11 C 3.056765 3.916103 2.890509 2.921657 3.647364 12 H 3.869580 4.829026 3.544243 3.247822 4.329319 13 H 3.349552 4.036516 3.571346 3.798511 4.319859 14 C 2.717183 3.443725 2.100522 2.360996 2.527652 15 H 2.772694 3.168381 2.382682 3.019097 2.501486 16 H 3.399505 4.148757 2.368887 2.312932 2.550817 11 12 13 14 15 11 C 0.000000 12 H 1.081175 0.000000 13 H 1.080605 1.815075 0.000000 14 C 1.398099 2.154964 2.162197 0.000000 15 H 2.160942 3.086616 2.506295 1.081189 0.000000 16 H 2.154761 2.484790 3.085108 1.081703 1.815386 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.422922 1.403872 0.509871 2 1 0 -0.123612 1.076381 1.495948 3 1 0 -0.326840 2.467737 0.351600 4 6 0 -1.288889 0.650331 -0.289241 5 1 0 -1.905940 1.159636 -1.031005 6 6 0 -1.242340 -0.730807 -0.285428 7 1 0 -1.824526 -1.285168 -1.022831 8 6 0 -0.324286 -1.419268 0.515928 9 1 0 -0.048668 -1.065528 1.500397 10 1 0 -0.164012 -2.477369 0.368758 11 6 0 1.436576 0.740936 -0.250835 12 1 0 1.954828 1.295006 0.519465 13 1 0 1.275350 1.296384 -1.163629 14 6 0 1.473686 -0.656655 -0.257318 15 1 0 1.339189 -1.209063 -1.176951 16 1 0 2.033279 -1.188472 0.500381 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3953588 3.8488402 2.4493808 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.8723735542 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: "\\icnas1.cc.ic.ac.uk\cf1014\Desktop\Charlie Farnham Transition Structures Lab\Exercise 1 Reaction of Butadiene with Ethylene\ts pm6 optimised and jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 0.000068 0.005248 -0.006586 Ang= 0.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.113643494984 A.U. after 16 cycles NFock= 15 Conv=0.23D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008615571 -0.007579830 -0.011638307 2 1 -0.000395601 -0.000713083 0.000548462 3 1 -0.001255177 0.001072899 0.001275531 4 6 0.002927827 0.018236824 0.004993997 5 1 0.000578352 0.000208322 -0.000232014 6 6 0.003266758 -0.018231763 0.005209734 7 1 0.000567410 -0.000193730 -0.000212725 8 6 0.008159795 0.007588391 -0.011698765 9 1 -0.000447105 0.000644829 0.000522881 10 1 -0.001215464 -0.001014704 0.001229023 11 6 -0.011787619 -0.002064311 0.005988765 12 1 0.000979560 0.000086811 0.000063341 13 1 0.000245833 -0.000705519 -0.001107801 14 6 -0.011549205 0.002002656 0.006063070 15 1 0.000404575 0.000696496 -0.001073250 16 1 0.000904490 -0.000034290 0.000068057 ------------------------------------------------------------------- Cartesian Forces: Max 0.018236824 RMS 0.005834768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013696537 RMS 0.002696999 Search for a saddle point. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.09729 0.00038 0.00344 0.00949 0.01028 Eigenvalues --- 0.01746 0.01868 0.02275 0.02963 0.03136 Eigenvalues --- 0.03226 0.03432 0.03872 0.04137 0.04675 Eigenvalues --- 0.04719 0.05140 0.05257 0.05604 0.06841 Eigenvalues --- 0.07166 0.07925 0.09379 0.10684 0.10734 Eigenvalues --- 0.11406 0.13349 0.14072 0.25694 0.25789 Eigenvalues --- 0.25840 0.25864 0.26319 0.26836 0.26927 Eigenvalues --- 0.27543 0.27888 0.28096 0.41604 0.42943 Eigenvalues --- 0.43106 0.67615 Eigenvectors required to have negative eigenvalues: R4 R11 D43 D39 D1 1 0.56006 0.55657 0.18919 -0.18483 0.17771 D23 D2 D20 R14 R8 1 -0.17522 0.16728 -0.16469 -0.15941 -0.12929 RFO step: Lambda0=1.130448938D-03 Lambda=-2.57673027D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02263179 RMS(Int)= 0.00042257 Iteration 2 RMS(Cart)= 0.00040092 RMS(Int)= 0.00013839 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00013839 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04334 0.00060 0.00000 0.00880 0.00880 2.05214 R2 2.04063 0.00073 0.00000 0.00457 0.00457 2.04521 R3 2.64312 -0.00748 0.00000 -0.03983 -0.03978 2.60334 R4 3.99796 -0.01181 0.00000 -0.00556 -0.00557 3.99239 R5 2.06176 -0.00007 0.00000 -0.00151 -0.00151 2.06024 R6 2.61146 0.01370 0.00000 0.04449 0.04455 2.65602 R7 2.06147 -0.00008 0.00000 -0.00126 -0.00126 2.06021 R8 2.64492 -0.00763 0.00000 -0.04244 -0.04242 2.60250 R9 2.04429 0.00055 0.00000 0.00740 0.00740 2.05170 R10 2.04136 0.00068 0.00000 0.00321 0.00321 2.04457 R11 3.96941 -0.01158 0.00000 0.02673 0.02670 3.99611 R12 2.04313 0.00058 0.00000 0.00423 0.00423 2.04735 R13 2.04205 0.00053 0.00000 0.00563 0.00563 2.04768 R14 2.64202 -0.00515 0.00000 -0.03658 -0.03664 2.60538 R15 2.04315 0.00049 0.00000 0.00408 0.00408 2.04723 R16 2.04412 0.00053 0.00000 0.00264 0.00264 2.04676 A1 1.99042 0.00005 0.00000 -0.01305 -0.01269 1.97773 A2 2.12849 -0.00007 0.00000 -0.00076 -0.00098 2.12751 A3 1.56050 -0.00054 0.00000 -0.03408 -0.03407 1.52643 A4 2.09685 -0.00043 0.00000 0.01562 0.01541 2.11225 A5 1.74955 0.00189 0.00000 0.02856 0.02828 1.77783 A6 1.74155 -0.00014 0.00000 -0.00130 -0.00136 1.74019 A7 2.07956 0.00018 0.00000 0.01489 0.01469 2.09425 A8 2.11299 -0.00108 0.00000 -0.00450 -0.00449 2.10849 A9 2.07999 0.00078 0.00000 -0.01420 -0.01433 2.06565 A10 2.08065 0.00079 0.00000 -0.01461 -0.01472 2.06592 A11 2.11213 -0.00112 0.00000 -0.00457 -0.00460 2.10753 A12 2.07958 0.00020 0.00000 0.01533 0.01514 2.09472 A13 2.12623 -0.00008 0.00000 0.00076 0.00033 2.12655 A14 2.09569 -0.00043 0.00000 0.01792 0.01779 2.11348 A15 1.74375 -0.00012 0.00000 -0.00478 -0.00484 1.73891 A16 1.98938 0.00005 0.00000 -0.01147 -0.01119 1.97820 A17 1.56900 -0.00054 0.00000 -0.03994 -0.03994 1.52906 A18 1.75022 0.00187 0.00000 0.02454 0.02434 1.77456 A19 1.57534 -0.00042 0.00000 -0.01189 -0.01186 1.56348 A20 1.58232 -0.00034 0.00000 -0.01269 -0.01271 1.56961 A21 1.91584 0.00191 0.00000 0.00253 0.00255 1.91839 A22 1.99317 0.00048 0.00000 -0.00233 -0.00249 1.99068 A23 2.09771 -0.00061 0.00000 0.01159 0.01156 2.10926 A24 2.11049 -0.00037 0.00000 -0.00050 -0.00056 2.10992 A25 1.91612 0.00182 0.00000 0.00050 0.00054 1.91665 A26 1.59194 -0.00026 0.00000 -0.01711 -0.01708 1.57486 A27 1.57725 -0.00039 0.00000 -0.01724 -0.01718 1.56007 A28 2.10759 -0.00037 0.00000 0.00162 0.00145 2.10904 A29 2.09665 -0.00061 0.00000 0.01405 0.01394 2.11059 A30 1.99211 0.00046 0.00000 -0.00156 -0.00190 1.99021 D1 2.67007 -0.00010 0.00000 0.07861 0.07867 2.74874 D2 -0.62915 -0.00093 0.00000 0.04941 0.04933 -0.57982 D3 -0.06225 0.00119 0.00000 0.07623 0.07640 0.01415 D4 2.92172 0.00036 0.00000 0.04703 0.04706 2.96878 D5 -1.94693 -0.00086 0.00000 0.03666 0.03675 -1.91018 D6 1.03703 -0.00169 0.00000 0.00745 0.00742 1.04445 D7 -0.89285 -0.00023 0.00000 -0.02918 -0.02895 -0.92180 D8 -2.88611 -0.00070 0.00000 -0.02654 -0.02639 -2.91250 D9 1.24364 -0.00063 0.00000 -0.02107 -0.02087 1.22276 D10 1.10279 -0.00015 0.00000 -0.04706 -0.04718 1.05561 D11 -0.89047 -0.00062 0.00000 -0.04442 -0.04462 -0.93509 D12 -3.04391 -0.00055 0.00000 -0.03895 -0.03910 -3.08301 D13 -3.02850 -0.00004 0.00000 -0.02154 -0.02152 -3.05003 D14 1.26142 -0.00051 0.00000 -0.01891 -0.01896 1.24246 D15 -0.89202 -0.00044 0.00000 -0.01344 -0.01344 -0.90546 D16 -2.98567 0.00089 0.00000 0.02805 0.02771 -2.95796 D17 -0.00302 0.00000 0.00000 0.00135 0.00135 -0.00167 D18 -0.00174 0.00001 0.00000 0.00141 0.00141 -0.00033 D19 2.98091 -0.00088 0.00000 -0.02529 -0.02495 2.95596 D20 0.63226 0.00097 0.00000 -0.04955 -0.04949 0.58277 D21 -2.93155 -0.00032 0.00000 -0.03196 -0.03197 -2.96353 D22 -1.04501 0.00171 0.00000 0.00133 0.00138 -1.04364 D23 -2.66818 0.00013 0.00000 -0.07891 -0.07899 -2.74716 D24 0.05120 -0.00115 0.00000 -0.06133 -0.06147 -0.01027 D25 1.93773 0.00088 0.00000 -0.02803 -0.02812 1.90962 D26 0.91570 0.00042 0.00000 -0.00068 -0.00062 0.91508 D27 -1.23889 0.00046 0.00000 0.00502 0.00516 -1.23373 D28 3.05192 0.00001 0.00000 0.00732 0.00734 3.05926 D29 -1.21959 0.00062 0.00000 0.00728 0.00703 -1.21256 D30 2.90901 0.00067 0.00000 0.01298 0.01281 2.92181 D31 0.91664 0.00022 0.00000 0.01527 0.01499 0.93162 D32 3.06730 0.00053 0.00000 0.02493 0.02503 3.09233 D33 0.91271 0.00058 0.00000 0.03063 0.03081 0.94352 D34 -1.07966 0.00013 0.00000 0.03292 0.03299 -1.04667 D35 -0.01352 0.00000 0.00000 0.00808 0.00805 -0.00547 D36 1.79986 0.00076 0.00000 -0.01252 -0.01255 1.78731 D37 -1.80276 -0.00043 0.00000 0.02245 0.02247 -1.78029 D38 1.77365 0.00046 0.00000 0.00057 0.00055 1.77420 D39 -2.69615 0.00121 0.00000 -0.02002 -0.02006 -2.71620 D40 -0.01559 0.00002 0.00000 0.01494 0.01496 -0.00062 D41 -1.81595 -0.00072 0.00000 0.02272 0.02271 -1.79324 D42 -0.00257 0.00004 0.00000 0.00212 0.00211 -0.00046 D43 2.67799 -0.00115 0.00000 0.03709 0.03713 2.71512 Item Value Threshold Converged? Maximum Force 0.013697 0.000450 NO RMS Force 0.002697 0.000300 NO Maximum Displacement 0.083083 0.001800 NO RMS Displacement 0.022645 0.001200 NO Predicted change in Energy=-7.842620D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.378737 1.405936 0.521649 2 1 0 -0.037761 1.041092 1.485965 3 1 0 -0.271779 2.476750 0.406580 4 6 0 -1.267893 0.693886 -0.253105 5 1 0 -1.867711 1.206860 -1.005226 6 6 0 -1.259944 -0.711592 -0.250489 7 1 0 -1.854058 -1.234365 -1.000360 8 6 0 -0.361295 -1.409271 0.525598 9 1 0 -0.025888 -1.036672 1.488636 10 1 0 -0.237285 -2.478132 0.412653 11 6 0 1.441649 0.698584 -0.284123 12 1 0 1.983144 1.255295 0.471284 13 1 0 1.254039 1.256179 -1.194093 14 6 0 1.449409 -0.680098 -0.287670 15 1 0 1.267577 -1.234138 -1.200695 16 1 0 1.997043 -1.235632 0.463719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085947 0.000000 3 H 1.082276 1.811339 0.000000 4 C 1.377627 2.158273 2.146166 0.000000 5 H 2.141967 3.095518 2.480487 1.090234 0.000000 6 C 2.420052 2.753344 3.402019 1.405503 2.149295 7 H 3.385893 3.828635 4.272641 2.149449 2.441268 8 C 2.815264 2.651652 3.888873 2.419002 3.384798 9 H 2.650641 2.077799 3.684486 2.751557 3.826891 10 H 3.888171 3.684663 4.955005 3.401042 4.271749 11 C 2.112681 2.332204 2.564133 2.709724 3.424938 12 H 2.367216 2.271457 2.565310 3.377745 4.124502 13 H 2.373216 2.982904 2.525879 2.749867 3.127847 14 C 2.889404 2.884432 3.661988 3.045120 3.883141 15 H 3.556236 3.754826 4.327082 3.323224 3.978281 16 H 3.553248 3.220075 4.351160 3.859622 4.802071 6 7 8 9 10 6 C 0.000000 7 H 1.090215 0.000000 8 C 1.377184 2.141841 0.000000 9 H 2.157111 3.094574 1.085712 0.000000 10 H 2.146217 2.481434 1.081942 1.811142 0.000000 11 C 3.047677 3.887284 2.889517 2.882265 3.660033 12 H 3.860987 4.805025 3.549543 3.213149 4.344217 13 H 3.329057 3.987557 3.559672 3.753986 4.330214 14 C 2.709791 3.424622 2.114651 2.336431 2.562873 15 H 2.750329 3.128057 2.379913 2.990744 2.532790 16 H 3.375303 4.120013 2.365531 2.276464 2.557075 11 12 13 14 15 11 C 0.000000 12 H 1.083413 0.000000 13 H 1.083584 1.817987 0.000000 14 C 1.378708 2.146306 2.146844 0.000000 15 H 2.146118 3.082990 2.490363 1.083346 0.000000 16 H 2.146840 2.490977 3.083751 1.083100 1.817249 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.373485 1.410012 0.509888 2 1 0 -0.060459 1.040709 1.481953 3 1 0 -0.251124 2.479541 0.398276 4 6 0 -1.251819 0.708883 -0.286858 5 1 0 -1.827019 1.229264 -1.052991 6 6 0 -1.260520 -0.696592 -0.285119 7 1 0 -1.842295 -1.211954 -1.049651 8 6 0 -0.389363 -1.405206 0.512119 9 1 0 -0.073172 -1.037051 1.483332 10 1 0 -0.275256 -2.475404 0.401418 11 6 0 1.457541 0.681584 -0.251795 12 1 0 1.986981 1.231500 0.517015 13 1 0 1.298773 1.241786 -1.165644 14 6 0 1.449117 -0.697092 -0.256200 15 1 0 1.283084 -1.248514 -1.173809 16 1 0 1.971667 -1.259413 0.507895 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4101978 3.8805583 2.4668394 Standard basis: VSTO-6G (5D, 7F) 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 144.1849365773 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: "\\icnas1.cc.ic.ac.uk\cf1014\Desktop\Charlie Farnham Transition Structures Lab\Exercise 1 Reaction of Butadiene with Ethylene\ts pm6 optimised and jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999830 -0.000787 0.000915 0.018397 Ang= -2.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112931403167 A.U. after 15 cycles NFock= 14 Conv=0.56D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001706785 0.001761144 0.001474684 2 1 -0.000233560 0.000081560 -0.000010058 3 1 -0.000191294 -0.000015346 0.000147482 4 6 -0.001931767 0.004602592 -0.001463460 5 1 -0.000295070 0.000114715 0.000037019 6 6 -0.001889728 -0.004339175 -0.001821494 7 1 -0.000284848 -0.000109464 0.000006315 8 6 0.002082213 -0.001902483 0.001515463 9 1 -0.000017153 -0.000063945 0.000054940 10 1 -0.000331441 -0.000171497 0.000194254 11 6 0.000653146 0.003075940 0.000062281 12 1 0.000019056 0.000017430 -0.000091242 13 1 0.000094055 -0.000219510 -0.000113978 14 6 0.000603497 -0.002918919 0.000113275 15 1 -0.000116694 0.000089971 -0.000116290 16 1 0.000132802 -0.000003015 0.000010810 ------------------------------------------------------------------- Cartesian Forces: Max 0.004602592 RMS 0.001374135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005840926 RMS 0.000881979 Search for a saddle point. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.09809 0.00037 0.00351 0.00946 0.00976 Eigenvalues --- 0.01745 0.01941 0.02278 0.02961 0.03118 Eigenvalues --- 0.03188 0.03432 0.03874 0.04134 0.04641 Eigenvalues --- 0.04676 0.05127 0.05243 0.05594 0.06835 Eigenvalues --- 0.07135 0.07907 0.09560 0.10672 0.10700 Eigenvalues --- 0.11349 0.13342 0.14050 0.25694 0.25789 Eigenvalues --- 0.25839 0.25863 0.26315 0.26909 0.26927 Eigenvalues --- 0.27556 0.27888 0.28095 0.42086 0.42932 Eigenvalues --- 0.43093 0.67710 Eigenvectors required to have negative eigenvalues: R4 R11 D43 D39 D1 1 -0.56411 -0.55920 -0.18929 0.18540 -0.17729 D23 D2 D20 R14 R3 1 0.17590 -0.16637 0.16553 0.14987 0.12093 RFO step: Lambda0=1.062652035D-08 Lambda=-1.66048660D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01765218 RMS(Int)= 0.00018326 Iteration 2 RMS(Cart)= 0.00021344 RMS(Int)= 0.00005010 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05214 -0.00011 0.00000 -0.00020 -0.00020 2.05195 R2 2.04521 -0.00005 0.00000 -0.00109 -0.00109 2.04412 R3 2.60334 0.00278 0.00000 0.00744 0.00745 2.61079 R4 3.99239 0.00097 0.00000 -0.00155 -0.00157 3.99082 R5 2.06024 0.00019 0.00000 -0.00132 -0.00132 2.05893 R6 2.65602 0.00584 0.00000 0.00996 0.00999 2.66601 R7 2.06021 0.00020 0.00000 -0.00110 -0.00110 2.05911 R8 2.60250 0.00319 0.00000 0.00715 0.00718 2.60968 R9 2.05170 0.00002 0.00000 0.00017 0.00017 2.05187 R10 2.04457 0.00011 0.00000 -0.00066 -0.00066 2.04391 R11 3.99611 0.00077 0.00000 0.00686 0.00685 4.00296 R12 2.04735 -0.00005 0.00000 -0.00144 -0.00144 2.04592 R13 2.04768 -0.00003 0.00000 -0.00030 -0.00030 2.04738 R14 2.60538 0.00358 0.00000 0.00945 0.00941 2.61479 R15 2.04723 0.00007 0.00000 -0.00016 -0.00016 2.04707 R16 2.04676 0.00008 0.00000 -0.00125 -0.00125 2.04552 A1 1.97773 0.00001 0.00000 -0.00005 -0.00007 1.97766 A2 2.12751 0.00005 0.00000 -0.00379 -0.00381 2.12370 A3 1.52643 -0.00021 0.00000 0.00038 0.00039 1.52682 A4 2.11225 -0.00017 0.00000 0.00081 0.00082 2.11308 A5 1.77783 0.00038 0.00000 0.00837 0.00844 1.78627 A6 1.74019 0.00011 0.00000 -0.00101 -0.00112 1.73907 A7 2.09425 0.00016 0.00000 0.00269 0.00270 2.09695 A8 2.10849 -0.00028 0.00000 -0.00274 -0.00277 2.10572 A9 2.06565 0.00010 0.00000 0.00006 0.00008 2.06573 A10 2.06592 0.00009 0.00000 0.00018 0.00018 2.06610 A11 2.10753 -0.00026 0.00000 -0.00136 -0.00139 2.10614 A12 2.09472 0.00016 0.00000 0.00209 0.00210 2.09682 A13 2.12655 0.00006 0.00000 -0.00371 -0.00370 2.12285 A14 2.11348 -0.00016 0.00000 0.00048 0.00044 2.11392 A15 1.73891 0.00004 0.00000 0.00605 0.00596 1.74487 A16 1.97820 0.00000 0.00000 -0.00007 -0.00007 1.97813 A17 1.52906 -0.00028 0.00000 -0.00633 -0.00632 1.52274 A18 1.77456 0.00051 0.00000 0.00802 0.00806 1.78263 A19 1.56348 -0.00013 0.00000 0.00300 0.00310 1.56658 A20 1.56961 -0.00010 0.00000 0.00415 0.00425 1.57386 A21 1.91839 0.00041 0.00000 -0.00296 -0.00320 1.91519 A22 1.99068 0.00007 0.00000 0.00355 0.00353 1.99421 A23 2.10926 -0.00005 0.00000 0.00142 0.00145 2.11071 A24 2.10992 -0.00011 0.00000 -0.00621 -0.00620 2.10373 A25 1.91665 0.00052 0.00000 0.00230 0.00206 1.91871 A26 1.57486 -0.00019 0.00000 -0.00441 -0.00432 1.57054 A27 1.56007 -0.00019 0.00000 0.00200 0.00209 1.56216 A28 2.10904 -0.00010 0.00000 -0.00557 -0.00555 2.10349 A29 2.11059 -0.00005 0.00000 0.00166 0.00168 2.11227 A30 1.99021 0.00008 0.00000 0.00423 0.00422 1.99443 D1 2.74874 -0.00023 0.00000 0.00371 0.00373 2.75247 D2 -0.57982 -0.00035 0.00000 0.00381 0.00380 -0.57602 D3 0.01415 0.00007 0.00000 0.01270 0.01269 0.02684 D4 2.96878 -0.00004 0.00000 0.01280 0.01276 2.98154 D5 -1.91018 -0.00041 0.00000 0.00275 0.00272 -1.90747 D6 1.04445 -0.00052 0.00000 0.00284 0.00278 1.04723 D7 -0.92180 -0.00004 0.00000 -0.03844 -0.03845 -0.96025 D8 -2.91250 -0.00012 0.00000 -0.04194 -0.04195 -2.95445 D9 1.22276 -0.00005 0.00000 -0.03628 -0.03627 1.18649 D10 1.05561 -0.00006 0.00000 -0.03806 -0.03806 1.01755 D11 -0.93509 -0.00013 0.00000 -0.04156 -0.04156 -0.97665 D12 -3.08301 -0.00007 0.00000 -0.03590 -0.03589 -3.11890 D13 -3.05003 -0.00007 0.00000 -0.03460 -0.03458 -3.08461 D14 1.24246 -0.00014 0.00000 -0.03810 -0.03808 1.20437 D15 -0.90546 -0.00008 0.00000 -0.03243 -0.03241 -0.93787 D16 -2.95796 0.00007 0.00000 0.00107 0.00110 -2.95686 D17 -0.00167 0.00001 0.00000 0.00686 0.00687 0.00520 D18 -0.00033 -0.00004 0.00000 0.00145 0.00145 0.00112 D19 2.95596 -0.00009 0.00000 0.00724 0.00722 2.96318 D20 0.58277 0.00021 0.00000 -0.00105 -0.00104 0.58173 D21 -2.96353 -0.00009 0.00000 -0.01089 -0.01086 -2.97438 D22 -1.04364 0.00050 0.00000 0.00345 0.00352 -1.04012 D23 -2.74716 0.00014 0.00000 0.00463 0.00462 -2.74255 D24 -0.01027 -0.00016 0.00000 -0.00521 -0.00520 -0.01547 D25 1.90962 0.00043 0.00000 0.00913 0.00917 1.91879 D26 0.91508 0.00001 0.00000 -0.03009 -0.03013 0.88495 D27 -1.23373 0.00007 0.00000 -0.02267 -0.02270 -1.25643 D28 3.05926 -0.00001 0.00000 -0.02694 -0.02696 3.03230 D29 -1.21256 -0.00001 0.00000 -0.02557 -0.02558 -1.23814 D30 2.92181 0.00006 0.00000 -0.01814 -0.01815 2.90367 D31 0.93162 -0.00003 0.00000 -0.02242 -0.02241 0.90921 D32 3.09233 0.00003 0.00000 -0.02454 -0.02452 3.06781 D33 0.94352 0.00010 0.00000 -0.01711 -0.01709 0.92643 D34 -1.04667 0.00001 0.00000 -0.02138 -0.02135 -1.06803 D35 -0.00547 -0.00003 0.00000 0.03657 0.03657 0.03111 D36 1.78731 0.00003 0.00000 0.02976 0.02973 1.81704 D37 -1.78029 -0.00012 0.00000 0.03165 0.03168 -1.74861 D38 1.77420 0.00007 0.00000 0.03904 0.03901 1.81321 D39 -2.71620 0.00014 0.00000 0.03223 0.03217 -2.68403 D40 -0.00062 -0.00002 0.00000 0.03412 0.03412 0.03349 D41 -1.79324 -0.00014 0.00000 0.03647 0.03650 -1.75674 D42 -0.00046 -0.00007 0.00000 0.02966 0.02966 0.02920 D43 2.71512 -0.00023 0.00000 0.03155 0.03160 2.74672 Item Value Threshold Converged? Maximum Force 0.005841 0.000450 NO RMS Force 0.000882 0.000300 NO Maximum Displacement 0.062406 0.001800 NO RMS Displacement 0.017649 0.001200 NO Predicted change in Energy=-8.544588D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.373177 1.404692 0.528696 2 1 0 -0.029506 1.025066 1.486208 3 1 0 -0.271293 2.477228 0.431928 4 6 0 -1.269783 0.700360 -0.251532 5 1 0 -1.871730 1.219084 -0.996971 6 6 0 -1.262993 -0.710394 -0.259303 7 1 0 -1.859053 -1.227042 -1.011030 8 6 0 -0.364262 -1.414856 0.517311 9 1 0 -0.033635 -1.044694 1.483042 10 1 0 -0.246542 -2.484152 0.405106 11 6 0 1.440204 0.702704 -0.295185 12 1 0 1.990835 1.278031 0.438261 13 1 0 1.232701 1.236246 -1.215015 14 6 0 1.458480 -0.680697 -0.273714 15 1 0 1.292205 -1.247242 -1.181917 16 1 0 1.998059 -1.219652 0.494439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085843 0.000000 3 H 1.081701 1.810730 0.000000 4 C 1.381572 2.159505 2.149735 0.000000 5 H 2.146572 3.098001 2.487183 1.089538 0.000000 6 C 2.426171 2.753202 3.409135 1.410792 2.153509 7 H 3.391843 3.828241 4.280738 2.153823 2.446198 8 C 2.819585 2.646516 3.894130 2.425949 3.391629 9 H 2.650576 2.069766 3.683104 2.753547 3.828021 10 H 3.892867 3.678382 4.961514 3.408711 4.280305 11 C 2.111852 2.331808 2.570379 2.710340 3.424625 12 H 2.369130 2.289971 2.560339 3.382477 4.121017 13 H 2.376498 2.989042 2.552343 2.734575 3.112126 14 C 2.889234 2.867238 3.669132 3.057978 3.901610 15 H 3.568256 3.745557 4.349793 3.350008 4.015900 16 H 3.537106 3.183298 4.338293 3.862864 4.811134 6 7 8 9 10 6 C 0.000000 7 H 1.089635 0.000000 8 C 1.380983 2.146042 0.000000 9 H 2.158436 3.096094 1.085804 0.000000 10 H 2.149611 2.487159 1.081592 1.810888 0.000000 11 C 3.050477 3.888631 2.898329 2.896152 3.673088 12 H 3.876575 4.816375 3.578320 3.253475 4.377325 13 H 3.306249 3.958325 3.546772 3.753106 4.319064 14 C 2.721673 3.442114 2.118277 2.333472 2.573003 15 H 2.769199 3.155953 2.378940 2.983435 2.533048 16 H 3.385548 4.140508 2.370484 2.266215 2.577824 11 12 13 14 15 11 C 0.000000 12 H 1.082653 0.000000 13 H 1.083426 1.819295 0.000000 14 C 1.383689 2.151029 2.147486 0.000000 15 H 2.147205 3.080595 2.484422 1.083261 0.000000 16 H 2.151781 2.498325 3.088599 1.082441 1.819110 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.363849 1.409385 0.517956 2 1 0 -0.047393 1.024667 1.482789 3 1 0 -0.244204 2.480336 0.424000 4 6 0 -1.252817 0.718293 -0.282587 5 1 0 -1.830206 1.245829 -1.041152 6 6 0 -1.266396 -0.692410 -0.290851 7 1 0 -1.852835 -1.200220 -1.056046 8 6 0 -0.395737 -1.409992 0.505478 9 1 0 -0.081588 -1.044812 1.478579 10 1 0 -0.291102 -2.480874 0.395461 11 6 0 1.457213 0.681164 -0.265208 12 1 0 1.999506 1.248311 0.480715 13 1 0 1.278269 1.217794 -1.189231 14 6 0 1.454854 -0.702359 -0.243967 15 1 0 1.300844 -1.266303 -1.155944 16 1 0 1.969093 -1.249219 0.535893 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3955362 3.8656983 2.4572084 Standard basis: VSTO-6G (5D, 7F) 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 144.0366485597 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: "\\icnas1.cc.ic.ac.uk\cf1014\Desktop\Charlie Farnham Transition Structures Lab\Exercise 1 Reaction of Butadiene with Ethylene\ts pm6 optimised and jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000478 -0.000507 0.001531 Ang= -0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112904582997 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000620511 -0.001109141 -0.000724046 2 1 -0.000238019 0.000156051 0.000074068 3 1 0.000067433 -0.000086322 -0.000300941 4 6 0.001092276 0.000698216 0.000650033 5 1 -0.000172482 0.000083081 0.000243121 6 6 0.000941095 -0.000664209 0.000520481 7 1 -0.000045363 -0.000009268 0.000115803 8 6 -0.000415519 0.000976613 -0.000549017 9 1 -0.000029943 -0.000080768 -0.000053511 10 1 -0.000041931 0.000055353 -0.000222800 11 6 -0.000332064 -0.001626659 0.000262223 12 1 -0.000364270 -0.000022469 0.000194634 13 1 0.000602038 -0.000025690 -0.000128705 14 6 -0.000553134 0.001531776 -0.000096856 15 1 -0.000365206 -0.000102394 0.000218699 16 1 0.000475601 0.000225832 -0.000203185 ------------------------------------------------------------------- Cartesian Forces: Max 0.001626659 RMS 0.000543540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001807691 RMS 0.000314036 Search for a saddle point. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.09828 0.00052 0.00352 0.00949 0.01037 Eigenvalues --- 0.01759 0.01973 0.02323 0.02962 0.03125 Eigenvalues --- 0.03204 0.03434 0.03875 0.04135 0.04628 Eigenvalues --- 0.04717 0.05129 0.05246 0.05596 0.06839 Eigenvalues --- 0.07138 0.07912 0.09561 0.10662 0.10703 Eigenvalues --- 0.11351 0.13342 0.14051 0.25693 0.25789 Eigenvalues --- 0.25839 0.25863 0.26314 0.26916 0.26928 Eigenvalues --- 0.27554 0.27888 0.28096 0.42182 0.42933 Eigenvalues --- 0.43096 0.67815 Eigenvectors required to have negative eigenvalues: R4 R11 D43 D39 D1 1 0.56326 0.55848 0.18850 -0.18572 0.17629 D23 D20 D2 R14 R8 1 -0.17597 -0.16576 0.16545 -0.15280 -0.12358 RFO step: Lambda0=5.494394087D-08 Lambda=-9.66917692D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02962562 RMS(Int)= 0.00048503 Iteration 2 RMS(Cart)= 0.00058868 RMS(Int)= 0.00015100 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00015100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05195 -0.00006 0.00000 -0.00056 -0.00056 2.05139 R2 2.04412 -0.00005 0.00000 -0.00040 -0.00040 2.04372 R3 2.61079 -0.00156 0.00000 -0.00109 -0.00103 2.60976 R4 3.99082 -0.00026 0.00000 0.01895 0.01892 4.00974 R5 2.05893 -0.00003 0.00000 0.00043 0.00043 2.05936 R6 2.66601 -0.00013 0.00000 -0.00193 -0.00183 2.66419 R7 2.05911 -0.00005 0.00000 -0.00010 -0.00010 2.05901 R8 2.60968 -0.00136 0.00000 0.00203 0.00208 2.61176 R9 2.05187 -0.00008 0.00000 0.00061 0.00061 2.05248 R10 2.04391 -0.00004 0.00000 0.00030 0.00030 2.04422 R11 4.00296 -0.00039 0.00000 -0.01720 -0.01724 3.98573 R12 2.04592 -0.00007 0.00000 -0.00061 -0.00061 2.04531 R13 2.04738 -0.00002 0.00000 -0.00079 -0.00079 2.04659 R14 2.61479 -0.00181 0.00000 0.00084 0.00074 2.61553 R15 2.04707 -0.00007 0.00000 0.00059 0.00059 2.04765 R16 2.04552 -0.00002 0.00000 0.00070 0.00070 2.04622 A1 1.97766 0.00005 0.00000 0.00069 0.00065 1.97831 A2 2.12370 0.00003 0.00000 0.00099 0.00099 2.12469 A3 1.52682 0.00008 0.00000 -0.00619 -0.00618 1.52064 A4 2.11308 -0.00010 0.00000 0.00047 0.00052 2.11360 A5 1.78627 -0.00010 0.00000 -0.00390 -0.00369 1.78258 A6 1.73907 0.00010 0.00000 0.00408 0.00379 1.74286 A7 2.09695 -0.00003 0.00000 -0.00105 -0.00101 2.09594 A8 2.10572 -0.00007 0.00000 0.00146 0.00140 2.10712 A9 2.06573 0.00010 0.00000 -0.00023 -0.00021 2.06552 A10 2.06610 0.00008 0.00000 0.00037 0.00038 2.06649 A11 2.10614 -0.00012 0.00000 -0.00051 -0.00058 2.10556 A12 2.09682 0.00004 0.00000 -0.00045 -0.00042 2.09640 A13 2.12285 0.00004 0.00000 -0.00075 -0.00075 2.12210 A14 2.11392 -0.00010 0.00000 0.00015 0.00020 2.11412 A15 1.74487 0.00009 0.00000 -0.00552 -0.00581 1.73905 A16 1.97813 0.00006 0.00000 -0.00055 -0.00058 1.97755 A17 1.52274 -0.00003 0.00000 0.00679 0.00681 1.52955 A18 1.78263 -0.00004 0.00000 0.00230 0.00251 1.78513 A19 1.56658 -0.00008 0.00000 -0.00133 -0.00102 1.56556 A20 1.57386 0.00018 0.00000 -0.00945 -0.00915 1.56471 A21 1.91519 -0.00001 0.00000 0.00403 0.00331 1.91849 A22 1.99421 -0.00001 0.00000 0.00064 0.00059 1.99480 A23 2.11071 0.00003 0.00000 0.00017 0.00022 2.11093 A24 2.10373 -0.00006 0.00000 0.00174 0.00178 2.10551 A25 1.91871 0.00001 0.00000 -0.00282 -0.00355 1.91516 A26 1.57054 -0.00012 0.00000 0.00921 0.00952 1.58006 A27 1.56216 0.00017 0.00000 -0.00007 0.00023 1.56240 A28 2.10349 0.00013 0.00000 -0.00086 -0.00082 2.10266 A29 2.11227 -0.00018 0.00000 -0.00091 -0.00086 2.11141 A30 1.99443 0.00002 0.00000 -0.00062 -0.00067 1.99376 D1 2.75247 -0.00025 0.00000 -0.00502 -0.00496 2.74751 D2 -0.57602 -0.00020 0.00000 -0.00386 -0.00391 -0.57992 D3 0.02684 -0.00018 0.00000 -0.01138 -0.01142 0.01542 D4 2.98154 -0.00013 0.00000 -0.01022 -0.01036 2.97117 D5 -1.90747 -0.00008 0.00000 -0.00964 -0.00976 -1.91722 D6 1.04723 -0.00003 0.00000 -0.00848 -0.00870 1.03853 D7 -0.96025 0.00001 0.00000 0.05367 0.05365 -0.90660 D8 -2.95445 0.00002 0.00000 0.05300 0.05300 -2.90145 D9 1.18649 0.00001 0.00000 0.05421 0.05421 1.24070 D10 1.01755 0.00007 0.00000 0.05283 0.05282 1.07037 D11 -0.97665 0.00008 0.00000 0.05216 0.05217 -0.92448 D12 -3.11890 0.00008 0.00000 0.05338 0.05339 -3.06552 D13 -3.08461 -0.00004 0.00000 0.05351 0.05352 -3.03109 D14 1.20437 -0.00003 0.00000 0.05284 0.05287 1.25724 D15 -0.93787 -0.00004 0.00000 0.05406 0.05408 -0.88379 D16 -2.95686 -0.00004 0.00000 -0.00587 -0.00577 -2.96263 D17 0.00520 -0.00002 0.00000 -0.00964 -0.00964 -0.00444 D18 0.00112 0.00000 0.00000 -0.00482 -0.00482 -0.00370 D19 2.96318 0.00002 0.00000 -0.00859 -0.00869 2.95449 D20 0.58173 0.00004 0.00000 -0.00583 -0.00579 0.57594 D21 -2.97438 0.00004 0.00000 -0.00930 -0.00916 -2.98354 D22 -1.04012 0.00001 0.00000 -0.01032 -0.01011 -1.05023 D23 -2.74255 0.00006 0.00000 -0.00959 -0.00964 -2.75219 D24 -0.01547 0.00006 0.00000 -0.01306 -0.01302 -0.02849 D25 1.91879 0.00003 0.00000 -0.01408 -0.01397 1.90482 D26 0.88495 0.00007 0.00000 0.05448 0.05444 0.93940 D27 -1.25643 -0.00002 0.00000 0.05211 0.05207 -1.20436 D28 3.03230 -0.00004 0.00000 0.05282 0.05281 3.08511 D29 -1.23814 0.00004 0.00000 0.05432 0.05432 -1.18381 D30 2.90367 -0.00006 0.00000 0.05195 0.05195 2.95562 D31 0.90921 -0.00008 0.00000 0.05266 0.05269 0.96190 D32 3.06781 -0.00001 0.00000 0.05335 0.05333 3.12114 D33 0.92643 -0.00011 0.00000 0.05097 0.05096 0.97739 D34 -1.06803 -0.00013 0.00000 0.05168 0.05170 -1.01633 D35 0.03111 -0.00005 0.00000 -0.06321 -0.06321 -0.03210 D36 1.81704 -0.00013 0.00000 -0.05392 -0.05402 1.76303 D37 -1.74861 -0.00019 0.00000 -0.06071 -0.06063 -1.80924 D38 1.81321 -0.00014 0.00000 -0.06202 -0.06211 1.75110 D39 -2.68403 -0.00022 0.00000 -0.05274 -0.05292 -2.73695 D40 0.03349 -0.00028 0.00000 -0.05953 -0.05953 -0.02603 D41 -1.75674 -0.00023 0.00000 -0.05489 -0.05480 -1.81154 D42 0.02920 -0.00031 0.00000 -0.04560 -0.04560 -0.01641 D43 2.74672 -0.00037 0.00000 -0.05239 -0.05221 2.69451 Item Value Threshold Converged? Maximum Force 0.001808 0.000450 NO RMS Force 0.000314 0.000300 NO Maximum Displacement 0.102848 0.001800 NO RMS Displacement 0.029623 0.001200 NO Predicted change in Energy=-5.222421D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.384359 1.411985 0.517889 2 1 0 -0.046159 1.047859 1.483002 3 1 0 -0.280379 2.482333 0.403173 4 6 0 -1.272640 0.694270 -0.258692 5 1 0 -1.873617 1.202418 -1.012480 6 6 0 -1.259880 -0.715480 -0.251503 7 1 0 -1.853847 -1.242936 -0.997281 8 6 0 -0.353863 -1.407692 0.529605 9 1 0 -0.017253 -1.022054 1.487544 10 1 0 -0.237409 -2.478964 0.434704 11 6 0 1.449989 0.698191 -0.274553 12 1 0 1.986349 1.242420 0.491980 13 1 0 1.271253 1.264160 -1.180446 14 6 0 1.447923 -0.685726 -0.295547 15 1 0 1.252138 -1.221046 -1.217083 16 1 0 2.002263 -1.255057 0.440015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085546 0.000000 3 H 1.081488 1.810692 0.000000 4 C 1.381027 2.159347 2.149376 0.000000 5 H 2.145655 3.096922 2.486094 1.089764 0.000000 6 C 2.425821 2.755175 3.407936 1.409826 2.152695 7 H 3.391716 3.829789 4.279568 2.153157 2.445482 8 C 2.819867 2.652052 3.892773 2.425656 3.391218 9 H 2.645665 2.070119 3.677746 2.751564 3.826811 10 H 3.894611 3.684289 4.961583 3.409093 4.280666 11 C 2.121862 2.334465 2.576169 2.722678 3.441677 12 H 2.376905 2.269596 2.585212 3.388950 4.142986 13 H 2.376393 2.979315 2.529694 2.765103 3.149957 14 C 2.901608 2.898420 3.675845 3.050772 3.887379 15 H 3.552619 3.758186 4.323060 3.310808 3.960477 16 H 3.579824 3.253810 4.379485 3.874668 4.813665 6 7 8 9 10 6 C 0.000000 7 H 1.089583 0.000000 8 C 1.382083 2.146736 0.000000 9 H 2.159258 3.097777 1.086127 0.000000 10 H 2.150861 2.488216 1.081753 1.810947 0.000000 11 C 3.056532 3.899441 2.887092 2.866536 3.666698 12 H 3.863178 4.810613 3.535690 3.183301 4.335560 13 H 3.344928 4.010652 3.564277 3.742351 4.346924 14 C 2.708325 3.421198 2.109157 2.332224 2.566965 15 H 2.738280 3.113829 2.380124 2.994321 2.555290 16 H 3.378005 4.115282 2.362763 2.286930 2.552274 11 12 13 14 15 11 C 0.000000 12 H 1.082331 0.000000 13 H 1.083009 1.819022 0.000000 14 C 1.384079 2.151244 2.148561 0.000000 15 H 2.147319 3.086847 2.485550 1.083571 0.000000 16 H 2.151928 2.498069 3.083298 1.082812 1.819290 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.422180 1.404498 0.505603 2 1 0 -0.099349 1.046719 1.478324 3 1 0 -0.336003 2.476652 0.393017 4 6 0 -1.278565 0.670121 -0.290970 5 1 0 -1.871651 1.166854 -1.058492 6 6 0 -1.239120 -0.739131 -0.283110 7 1 0 -1.805654 -1.277682 -1.042185 8 6 0 -0.338250 -1.414088 0.518775 9 1 0 -0.031126 -1.022268 1.484085 10 1 0 -0.199261 -2.482931 0.426862 11 6 0 1.443142 0.725915 -0.244330 12 1 0 1.951298 1.280134 0.534166 13 1 0 1.274498 1.288528 -1.154239 14 6 0 1.467923 -0.657788 -0.264994 15 1 0 1.303577 -1.196585 -1.190637 16 1 0 2.015976 -1.216578 0.483253 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3945358 3.8660402 2.4576967 Standard basis: VSTO-6G (5D, 7F) 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 144.0366094339 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: "\\icnas1.cc.ic.ac.uk\cf1014\Desktop\Charlie Farnham Transition Structures Lab\Exercise 1 Reaction of Butadiene with Ethylene\ts pm6 optimised and jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999853 0.001283 0.000137 -0.017109 Ang= 1.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112899648372 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000265964 -0.001088109 -0.000704958 2 1 -0.000121196 0.000027048 -0.000011051 3 1 -0.000058442 -0.000012668 -0.000169525 4 6 0.001115481 0.001525990 0.000408237 5 1 -0.000153274 0.000061827 0.000193888 6 6 0.001250712 -0.001748346 0.000914135 7 1 -0.000175204 -0.000069092 0.000247601 8 6 -0.000765248 0.001328344 -0.000874296 9 1 -0.000235969 -0.000235559 0.000007072 10 1 -0.000013777 0.000147137 -0.000355557 11 6 -0.000558357 -0.001966037 0.000061372 12 1 0.000207969 -0.000100841 -0.000099466 13 1 -0.000098806 -0.000022461 0.000050961 14 6 -0.000366077 0.001982899 0.000256556 15 1 0.000324836 -0.000000920 0.000035493 16 1 -0.000086684 0.000170789 0.000039537 ------------------------------------------------------------------- Cartesian Forces: Max 0.001982899 RMS 0.000693199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002204184 RMS 0.000370569 Search for a saddle point. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.09835 0.00177 0.00352 0.00950 0.01159 Eigenvalues --- 0.01764 0.02081 0.02294 0.02962 0.03130 Eigenvalues --- 0.03220 0.03433 0.03882 0.04135 0.04671 Eigenvalues --- 0.04684 0.05130 0.05246 0.05593 0.06839 Eigenvalues --- 0.07131 0.07912 0.09572 0.10659 0.10701 Eigenvalues --- 0.11354 0.13342 0.14049 0.25693 0.25789 Eigenvalues --- 0.25839 0.25863 0.26313 0.26925 0.26968 Eigenvalues --- 0.27560 0.27888 0.28096 0.42871 0.42981 Eigenvalues --- 0.43166 0.67919 Eigenvectors required to have negative eigenvalues: R4 R11 D43 D39 D1 1 -0.56307 -0.55874 -0.19015 0.18401 -0.17694 D23 D2 D20 R14 R3 1 0.17408 -0.16659 0.16414 0.15387 0.12417 RFO step: Lambda0=3.976609712D-07 Lambda=-7.12560682D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01430072 RMS(Int)= 0.00011043 Iteration 2 RMS(Cart)= 0.00013537 RMS(Int)= 0.00003506 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003506 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05139 -0.00006 0.00000 0.00037 0.00037 2.05175 R2 2.04372 0.00000 0.00000 0.00063 0.00063 2.04435 R3 2.60976 -0.00147 0.00000 -0.00273 -0.00271 2.60706 R4 4.00974 -0.00046 0.00000 -0.01252 -0.01253 3.99721 R5 2.05936 -0.00002 0.00000 -0.00014 -0.00014 2.05921 R6 2.66419 0.00063 0.00000 0.00136 0.00139 2.66557 R7 2.05901 -0.00004 0.00000 0.00018 0.00018 2.05920 R8 2.61176 -0.00194 0.00000 -0.00473 -0.00472 2.60704 R9 2.05248 -0.00015 0.00000 -0.00074 -0.00074 2.05174 R10 2.04422 -0.00012 0.00000 0.00013 0.00013 2.04435 R11 3.98573 -0.00022 0.00000 0.00952 0.00951 3.99524 R12 2.04531 -0.00002 0.00000 0.00078 0.00078 2.04609 R13 2.04659 -0.00004 0.00000 0.00070 0.00070 2.04729 R14 2.61553 -0.00220 0.00000 -0.00502 -0.00505 2.61048 R15 2.04765 -0.00009 0.00000 -0.00026 -0.00026 2.04739 R16 2.04622 -0.00011 0.00000 -0.00018 -0.00018 2.04603 A1 1.97831 0.00007 0.00000 -0.00016 -0.00017 1.97814 A2 2.12469 0.00003 0.00000 0.00001 0.00001 2.12470 A3 1.52064 -0.00004 0.00000 0.00325 0.00325 1.52388 A4 2.11360 -0.00013 0.00000 -0.00107 -0.00106 2.11254 A5 1.78258 0.00003 0.00000 0.00008 0.00012 1.78270 A6 1.74286 0.00010 0.00000 0.00008 0.00002 1.74288 A7 2.09594 0.00005 0.00000 0.00105 0.00105 2.09699 A8 2.10712 -0.00018 0.00000 -0.00072 -0.00073 2.10639 A9 2.06552 0.00014 0.00000 -0.00002 -0.00003 2.06549 A10 2.06649 0.00012 0.00000 -0.00094 -0.00093 2.06555 A11 2.10556 -0.00016 0.00000 0.00074 0.00072 2.10628 A12 2.09640 0.00004 0.00000 0.00058 0.00059 2.09699 A13 2.12210 0.00007 0.00000 0.00245 0.00245 2.12455 A14 2.11412 -0.00018 0.00000 -0.00179 -0.00177 2.11235 A15 1.73905 0.00016 0.00000 0.00384 0.00376 1.74281 A16 1.97755 0.00007 0.00000 0.00059 0.00057 1.97812 A17 1.52955 0.00001 0.00000 -0.00368 -0.00367 1.52587 A18 1.78513 -0.00004 0.00000 -0.00341 -0.00336 1.78177 A19 1.56556 0.00003 0.00000 -0.00181 -0.00174 1.56382 A20 1.56471 -0.00002 0.00000 0.00574 0.00581 1.57052 A21 1.91849 0.00008 0.00000 -0.00071 -0.00087 1.91762 A22 1.99480 0.00003 0.00000 -0.00136 -0.00136 1.99343 A23 2.11093 -0.00010 0.00000 0.00020 0.00021 2.11114 A24 2.10551 0.00004 0.00000 -0.00016 -0.00015 2.10536 A25 1.91516 0.00007 0.00000 0.00239 0.00222 1.91739 A26 1.58006 0.00002 0.00000 -0.00750 -0.00742 1.57263 A27 1.56240 0.00003 0.00000 0.00050 0.00057 1.56297 A28 2.10266 0.00002 0.00000 0.00219 0.00220 2.10486 A29 2.11141 -0.00008 0.00000 0.00000 0.00001 2.11142 A30 1.99376 0.00002 0.00000 -0.00051 -0.00052 1.99324 D1 2.74751 -0.00015 0.00000 -0.00235 -0.00234 2.74517 D2 -0.57992 -0.00009 0.00000 -0.00044 -0.00045 -0.58038 D3 0.01542 -0.00007 0.00000 0.00128 0.00127 0.01669 D4 2.97117 -0.00002 0.00000 0.00319 0.00316 2.97434 D5 -1.91722 -0.00012 0.00000 0.00158 0.00155 -1.91567 D6 1.03853 -0.00007 0.00000 0.00349 0.00344 1.04197 D7 -0.90660 0.00002 0.00000 -0.02348 -0.02348 -0.93008 D8 -2.90145 -0.00002 0.00000 -0.02209 -0.02208 -2.92353 D9 1.24070 -0.00007 0.00000 -0.02420 -0.02420 1.21650 D10 1.07037 0.00008 0.00000 -0.02295 -0.02296 1.04741 D11 -0.92448 0.00005 0.00000 -0.02156 -0.02156 -0.94603 D12 -3.06552 0.00000 0.00000 -0.02367 -0.02368 -3.08919 D13 -3.03109 -0.00002 0.00000 -0.02405 -0.02406 -3.05515 D14 1.25724 -0.00005 0.00000 -0.02266 -0.02266 1.23459 D15 -0.88379 -0.00010 0.00000 -0.02478 -0.02477 -0.90857 D16 -2.96263 0.00000 0.00000 0.00173 0.00176 -2.96087 D17 -0.00444 0.00000 0.00000 0.00414 0.00414 -0.00030 D18 -0.00370 0.00004 0.00000 0.00372 0.00372 0.00002 D19 2.95449 0.00005 0.00000 0.00613 0.00611 2.96060 D20 0.57594 0.00025 0.00000 0.00589 0.00590 0.58183 D21 -2.98354 0.00015 0.00000 0.00960 0.00964 -2.97391 D22 -1.05023 0.00013 0.00000 0.00737 0.00742 -1.04281 D23 -2.75219 0.00026 0.00000 0.00818 0.00816 -2.74403 D24 -0.02849 0.00016 0.00000 0.01190 0.01191 -0.01659 D25 1.90482 0.00014 0.00000 0.00966 0.00969 1.91451 D26 0.93940 0.00008 0.00000 -0.02735 -0.02736 0.91204 D27 -1.20436 0.00003 0.00000 -0.02707 -0.02708 -1.23144 D28 3.08511 0.00002 0.00000 -0.02660 -0.02661 3.05851 D29 -1.18381 0.00000 0.00000 -0.02941 -0.02941 -1.21322 D30 2.95562 -0.00004 0.00000 -0.02913 -0.02913 2.92649 D31 0.96190 -0.00006 0.00000 -0.02866 -0.02865 0.93325 D32 3.12114 -0.00007 0.00000 -0.02904 -0.02905 3.09210 D33 0.97739 -0.00011 0.00000 -0.02876 -0.02877 0.94862 D34 -1.01633 -0.00013 0.00000 -0.02829 -0.02829 -1.04462 D35 -0.03210 0.00008 0.00000 0.03014 0.03014 -0.00196 D36 1.76303 0.00017 0.00000 0.02340 0.02338 1.78641 D37 -1.80924 0.00004 0.00000 0.02786 0.02788 -1.78136 D38 1.75110 0.00012 0.00000 0.02746 0.02743 1.77854 D39 -2.73695 0.00021 0.00000 0.02072 0.02067 -2.71628 D40 -0.02603 0.00008 0.00000 0.02517 0.02517 -0.00086 D41 -1.81154 0.00004 0.00000 0.02345 0.02347 -1.78807 D42 -0.01641 0.00012 0.00000 0.01671 0.01671 0.00031 D43 2.69451 -0.00001 0.00000 0.02117 0.02121 2.71572 Item Value Threshold Converged? Maximum Force 0.002204 0.000450 NO RMS Force 0.000371 0.000300 NO Maximum Displacement 0.050919 0.001800 NO RMS Displacement 0.014304 0.001200 NO Predicted change in Energy=-3.608525D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.378259 1.407688 0.521172 2 1 0 -0.037854 1.038004 1.483611 3 1 0 -0.274270 2.478993 0.412398 4 6 0 -1.270688 0.697189 -0.254743 5 1 0 -1.874615 1.210054 -1.002849 6 6 0 -1.261449 -0.713341 -0.253734 7 1 0 -1.858558 -1.235196 -1.001084 8 6 0 -0.359511 -1.410836 0.522967 9 1 0 -0.024844 -1.035757 1.485325 10 1 0 -0.241293 -2.480782 0.415353 11 6 0 1.445200 0.699715 -0.283803 12 1 0 1.986034 1.259490 0.468851 13 1 0 1.255780 1.251028 -1.196974 14 6 0 1.453249 -0.681669 -0.284509 15 1 0 1.270474 -1.233784 -1.198614 16 1 0 2.001115 -1.236112 0.466959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085740 0.000000 3 H 1.081822 1.811032 0.000000 4 C 1.379594 2.158218 2.147731 0.000000 5 H 2.144943 3.096091 2.484801 1.089689 0.000000 6 C 2.424720 2.753682 3.407235 1.410561 2.153276 7 H 3.390190 3.828330 4.278212 2.153307 2.445304 8 C 2.818587 2.650116 3.892333 2.424633 3.390092 9 H 2.650455 2.073802 3.683320 2.753736 3.828359 10 H 3.892320 3.682990 4.959886 3.407079 4.278004 11 C 2.115234 2.331875 2.570428 2.716044 3.434916 12 H 2.369511 2.274844 2.568919 3.383194 4.131943 13 H 2.376268 2.984024 2.537524 2.752739 3.136676 14 C 2.892915 2.882171 3.668758 3.053190 3.894780 15 H 3.557156 3.750610 4.332010 3.328221 3.987764 16 H 3.557252 3.219096 4.356875 3.868230 4.813040 6 7 8 9 10 6 C 0.000000 7 H 1.089680 0.000000 8 C 1.379586 2.144930 0.000000 9 H 2.158117 3.095886 1.085735 0.000000 10 H 2.147614 2.484618 1.081823 1.811019 0.000000 11 C 3.053454 3.895278 2.891762 2.881441 3.667239 12 H 3.867860 4.813009 3.554596 3.216365 4.353560 13 H 3.329398 3.989835 3.557088 3.750214 4.332116 14 C 2.715058 3.433357 2.114191 2.332906 2.568675 15 H 2.752144 3.135261 2.377402 2.986736 2.538766 16 H 3.381866 4.129435 2.367746 2.276339 2.565202 11 12 13 14 15 11 C 0.000000 12 H 1.082745 0.000000 13 H 1.083377 1.818877 0.000000 14 C 1.381408 2.149304 2.146369 0.000000 15 H 2.146120 3.083648 2.484856 1.083433 0.000000 16 H 2.149445 2.495649 3.083839 1.082714 1.818785 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.383922 1.408745 0.510171 2 1 0 -0.066824 1.037384 1.479898 3 1 0 -0.273391 2.479685 0.404288 4 6 0 -1.261261 0.701980 -0.286095 5 1 0 -1.846118 1.217451 -1.047446 6 6 0 -1.257454 -0.708576 -0.285545 7 1 0 -1.839476 -1.227844 -1.046475 8 6 0 -0.376020 -1.409831 0.511056 9 1 0 -0.061804 -1.036411 1.480925 10 1 0 -0.259495 -2.480181 0.405641 11 6 0 1.454577 0.694084 -0.253630 12 1 0 1.980364 1.251486 0.511345 13 1 0 1.288005 1.246472 -1.170596 14 6 0 1.457347 -0.687321 -0.254808 15 1 0 1.293211 -1.238377 -1.173080 16 1 0 1.985921 -1.244156 0.508615 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4010049 3.8683269 2.4583698 Standard basis: VSTO-6G (5D, 7F) 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 144.0740149762 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: "\\icnas1.cc.ic.ac.uk\cf1014\Desktop\Charlie Farnham Transition Structures Lab\Exercise 1 Reaction of Butadiene with Ethylene\ts pm6 optimised and jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999933 -0.000750 -0.000106 0.011590 Ang= -1.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112862902085 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000080815 0.000058128 0.000233147 2 1 -0.000069212 0.000076390 0.000027165 3 1 0.000008445 -0.000011408 -0.000101770 4 6 -0.000006016 0.000713342 -0.000124733 5 1 -0.000088419 0.000040976 0.000069422 6 6 -0.000021898 -0.000652263 -0.000181103 7 1 -0.000087670 -0.000038236 0.000062431 8 6 -0.000059222 -0.000132588 0.000225689 9 1 -0.000016687 -0.000057392 0.000011116 10 1 -0.000010825 -0.000017957 -0.000081640 11 6 0.000109341 0.000208777 -0.000077632 12 1 0.000028974 -0.000027976 0.000000875 13 1 0.000080665 0.000034380 -0.000007703 14 6 0.000100885 -0.000182685 -0.000093544 15 1 0.000041061 -0.000053153 0.000020417 16 1 0.000071393 0.000041664 0.000017862 ------------------------------------------------------------------- Cartesian Forces: Max 0.000713342 RMS 0.000165509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000772070 RMS 0.000103063 Search for a saddle point. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.09883 0.00156 0.00316 0.00944 0.01160 Eigenvalues --- 0.01763 0.01991 0.02304 0.02963 0.03147 Eigenvalues --- 0.03282 0.03433 0.03866 0.04137 0.04656 Eigenvalues --- 0.04701 0.05128 0.05246 0.05560 0.06839 Eigenvalues --- 0.07117 0.07913 0.09360 0.10670 0.10706 Eigenvalues --- 0.11351 0.13341 0.13774 0.25692 0.25789 Eigenvalues --- 0.25837 0.25863 0.26295 0.26926 0.27058 Eigenvalues --- 0.27580 0.27888 0.28097 0.42922 0.43086 Eigenvalues --- 0.43800 0.67056 Eigenvectors required to have negative eigenvalues: R4 R11 D43 D39 D1 1 0.56776 0.55779 0.18955 -0.18718 0.17109 D23 D20 D2 R14 R3 1 -0.17035 -0.16673 0.16652 -0.14920 -0.12119 RFO step: Lambda0=4.043117015D-07 Lambda=-4.31495299D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00304875 RMS(Int)= 0.00000477 Iteration 2 RMS(Cart)= 0.00000583 RMS(Int)= 0.00000150 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000150 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05175 -0.00002 0.00000 -0.00020 -0.00020 2.05155 R2 2.04435 0.00000 0.00000 0.00009 0.00009 2.04444 R3 2.60706 0.00010 0.00000 0.00054 0.00054 2.60760 R4 3.99721 0.00026 0.00000 -0.00117 -0.00117 3.99605 R5 2.05921 0.00002 0.00000 -0.00003 -0.00003 2.05918 R6 2.66557 0.00077 0.00000 0.00051 0.00051 2.66608 R7 2.05920 0.00002 0.00000 0.00002 0.00002 2.05922 R8 2.60704 0.00018 0.00000 0.00061 0.00061 2.60765 R9 2.05174 -0.00002 0.00000 -0.00024 -0.00024 2.05150 R10 2.04435 0.00002 0.00000 0.00008 0.00008 2.04443 R11 3.99524 0.00025 0.00000 0.00179 0.00179 3.99703 R12 2.04609 0.00000 0.00000 0.00007 0.00007 2.04616 R13 2.04729 0.00001 0.00000 -0.00007 -0.00007 2.04722 R14 2.61048 0.00032 0.00000 0.00107 0.00107 2.61155 R15 2.04739 0.00000 0.00000 -0.00021 -0.00021 2.04718 R16 2.04603 0.00003 0.00000 0.00007 0.00007 2.04611 A1 1.97814 0.00001 0.00000 0.00020 0.00021 1.97834 A2 2.12470 0.00002 0.00000 0.00027 0.00027 2.12496 A3 1.52388 0.00001 0.00000 0.00145 0.00145 1.52534 A4 2.11254 -0.00004 0.00000 -0.00077 -0.00077 2.11177 A5 1.78270 0.00000 0.00000 -0.00086 -0.00086 1.78184 A6 1.74288 0.00002 0.00000 0.00031 0.00031 1.74319 A7 2.09699 0.00000 0.00000 -0.00014 -0.00014 2.09685 A8 2.10639 -0.00002 0.00000 0.00025 0.00024 2.10664 A9 2.06549 0.00003 0.00000 -0.00003 -0.00003 2.06546 A10 2.06555 0.00003 0.00000 -0.00012 -0.00012 2.06543 A11 2.10628 -0.00004 0.00000 0.00061 0.00061 2.10689 A12 2.09699 0.00001 0.00000 -0.00032 -0.00032 2.09667 A13 2.12455 0.00001 0.00000 0.00047 0.00047 2.12501 A14 2.11235 -0.00002 0.00000 -0.00083 -0.00083 2.11152 A15 1.74281 0.00002 0.00000 0.00109 0.00109 1.74390 A16 1.97812 0.00001 0.00000 0.00051 0.00051 1.97863 A17 1.52587 -0.00002 0.00000 -0.00102 -0.00102 1.52486 A18 1.78177 0.00002 0.00000 -0.00043 -0.00042 1.78135 A19 1.56382 0.00001 0.00000 -0.00058 -0.00057 1.56324 A20 1.57052 0.00001 0.00000 0.00228 0.00229 1.57280 A21 1.91762 0.00003 0.00000 -0.00005 -0.00005 1.91757 A22 1.99343 0.00000 0.00000 -0.00017 -0.00017 1.99327 A23 2.11114 -0.00002 0.00000 -0.00060 -0.00060 2.11054 A24 2.10536 0.00001 0.00000 0.00011 0.00011 2.10547 A25 1.91739 0.00004 0.00000 0.00051 0.00051 1.91790 A26 1.57263 -0.00002 0.00000 -0.00143 -0.00143 1.57121 A27 1.56297 0.00002 0.00000 0.00100 0.00100 1.56397 A28 2.10486 0.00002 0.00000 0.00084 0.00084 2.10570 A29 2.11142 -0.00004 0.00000 -0.00110 -0.00110 2.11032 A30 1.99324 0.00000 0.00000 0.00022 0.00022 1.99347 D1 2.74517 -0.00009 0.00000 -0.00295 -0.00295 2.74222 D2 -0.58038 -0.00007 0.00000 -0.00246 -0.00247 -0.58284 D3 0.01669 -0.00006 0.00000 -0.00213 -0.00213 0.01456 D4 2.97434 -0.00004 0.00000 -0.00164 -0.00165 2.97269 D5 -1.91567 -0.00006 0.00000 -0.00097 -0.00097 -1.91664 D6 1.04197 -0.00004 0.00000 -0.00048 -0.00048 1.04149 D7 -0.93008 0.00002 0.00000 -0.00266 -0.00265 -0.93274 D8 -2.92353 0.00002 0.00000 -0.00247 -0.00247 -2.92601 D9 1.21650 0.00001 0.00000 -0.00357 -0.00357 1.21293 D10 1.04741 0.00003 0.00000 -0.00217 -0.00217 1.04524 D11 -0.94603 0.00004 0.00000 -0.00199 -0.00199 -0.94802 D12 -3.08919 0.00002 0.00000 -0.00308 -0.00308 -3.09227 D13 -3.05515 0.00000 0.00000 -0.00320 -0.00320 -3.05835 D14 1.23459 0.00000 0.00000 -0.00302 -0.00301 1.23157 D15 -0.90857 -0.00002 0.00000 -0.00411 -0.00411 -0.91268 D16 -2.96087 -0.00002 0.00000 0.00026 0.00026 -2.96061 D17 -0.00030 0.00000 0.00000 0.00126 0.00126 0.00096 D18 0.00002 -0.00001 0.00000 0.00072 0.00072 0.00075 D19 2.96060 0.00001 0.00000 0.00172 0.00172 2.96232 D20 0.58183 0.00004 0.00000 0.00124 0.00125 0.58308 D21 -2.97391 0.00002 0.00000 0.00177 0.00178 -2.97213 D22 -1.04281 0.00005 0.00000 0.00167 0.00168 -1.04113 D23 -2.74403 0.00005 0.00000 0.00228 0.00228 -2.74175 D24 -0.01659 0.00004 0.00000 0.00281 0.00281 -0.01377 D25 1.91451 0.00007 0.00000 0.00271 0.00272 1.91723 D26 0.91204 0.00000 0.00000 -0.00617 -0.00617 0.90587 D27 -1.23144 -0.00003 0.00000 -0.00659 -0.00659 -1.23803 D28 3.05851 -0.00003 0.00000 -0.00682 -0.00682 3.05169 D29 -1.21322 -0.00001 0.00000 -0.00652 -0.00652 -1.21975 D30 2.92649 -0.00003 0.00000 -0.00694 -0.00694 2.91954 D31 0.93325 -0.00003 0.00000 -0.00718 -0.00718 0.92607 D32 3.09210 -0.00002 0.00000 -0.00681 -0.00681 3.08528 D33 0.94862 -0.00004 0.00000 -0.00723 -0.00723 0.94139 D34 -1.04462 -0.00004 0.00000 -0.00746 -0.00746 -1.05208 D35 -0.00196 0.00000 0.00000 0.00594 0.00594 0.00398 D36 1.78641 0.00002 0.00000 0.00491 0.00491 1.79132 D37 -1.78136 -0.00003 0.00000 0.00486 0.00486 -1.77650 D38 1.77854 0.00002 0.00000 0.00488 0.00488 1.78342 D39 -2.71628 0.00004 0.00000 0.00384 0.00384 -2.71243 D40 -0.00086 -0.00001 0.00000 0.00380 0.00380 0.00294 D41 -1.78807 -0.00003 0.00000 0.00303 0.00303 -1.78504 D42 0.00031 -0.00002 0.00000 0.00200 0.00200 0.00230 D43 2.71572 -0.00006 0.00000 0.00195 0.00195 2.71767 Item Value Threshold Converged? Maximum Force 0.000772 0.000450 NO RMS Force 0.000103 0.000300 YES Maximum Displacement 0.010567 0.001800 NO RMS Displacement 0.003048 0.001200 NO Predicted change in Energy=-1.955214D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.377318 1.407753 0.521805 2 1 0 -0.036963 1.038427 1.484280 3 1 0 -0.272960 2.478993 0.412282 4 6 0 -1.271220 0.697915 -0.253528 5 1 0 -1.876597 1.211747 -0.999774 6 6 0 -1.262291 -0.712887 -0.254174 7 1 0 -1.860585 -1.233627 -1.001369 8 6 0 -0.360327 -1.412374 0.521276 9 1 0 -0.025661 -1.040035 1.484554 10 1 0 -0.242334 -2.482032 0.410154 11 6 0 1.444608 0.700358 -0.285525 12 1 0 1.985965 1.262511 0.465027 13 1 0 1.254777 1.248881 -1.200246 14 6 0 1.454618 -0.681577 -0.282287 15 1 0 1.274918 -1.237268 -1.194703 16 1 0 2.001879 -1.232102 0.472551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085634 0.000000 3 H 1.081869 1.811105 0.000000 4 C 1.379881 2.158545 2.147571 0.000000 5 H 2.145101 3.095935 2.484244 1.089673 0.000000 6 C 2.425372 2.755132 3.407497 1.410831 2.153487 7 H 3.390726 3.829657 4.278143 2.153479 2.445427 8 C 2.820178 2.652992 3.893873 2.425566 3.390970 9 H 2.653716 2.078492 3.687069 2.755507 3.829930 10 H 3.893727 3.686401 4.961119 3.407513 4.278167 11 C 2.114616 2.332713 2.569147 2.716017 3.435414 12 H 2.368423 2.276253 2.566195 3.382950 4.131296 13 H 2.377906 2.986563 2.539173 2.753271 3.138005 14 C 2.892724 2.881664 3.668263 3.055163 3.898264 15 H 3.559834 3.751901 4.334619 3.333701 3.995962 16 H 3.554130 3.214930 4.353246 3.868506 4.814844 6 7 8 9 10 6 C 0.000000 7 H 1.089691 0.000000 8 C 1.379907 2.145034 0.000000 9 H 2.158577 3.095841 1.085606 0.000000 10 H 2.147444 2.483877 1.081868 1.811253 0.000000 11 C 3.053775 3.895770 2.893502 2.885105 3.668425 12 H 3.869188 4.814247 3.558547 3.223009 4.357743 13 H 3.328546 3.988468 3.557314 3.753240 4.330640 14 C 2.717235 3.436919 2.115137 2.332690 2.569194 15 H 2.756265 3.141459 2.376820 2.984765 2.535164 16 H 3.384158 4.134135 2.369576 2.274194 2.569574 11 12 13 14 15 11 C 0.000000 12 H 1.082780 0.000000 13 H 1.083342 1.818779 0.000000 14 C 1.381975 2.149485 2.146918 0.000000 15 H 2.147043 3.083697 2.486237 1.083322 0.000000 16 H 2.149333 2.494675 3.084103 1.082753 1.818856 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.380232 1.409490 0.510809 2 1 0 -0.063793 1.037909 1.480549 3 1 0 -0.267303 2.480149 0.404152 4 6 0 -1.260464 0.705037 -0.284810 5 1 0 -1.845904 1.222569 -1.044287 6 6 0 -1.259595 -0.705793 -0.285891 7 1 0 -1.843851 -1.222856 -1.046626 8 6 0 -0.379369 -1.410688 0.509390 9 1 0 -0.064393 -1.040583 1.480139 10 1 0 -0.265021 -2.480968 0.400474 11 6 0 1.455364 0.691927 -0.255541 12 1 0 1.982861 1.250726 0.507285 13 1 0 1.289357 1.241824 -1.174063 14 6 0 1.457392 -0.690044 -0.252702 15 1 0 1.295142 -1.244401 -1.169190 16 1 0 1.984328 -1.243939 0.514038 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3989251 3.8664804 2.4562410 Standard basis: VSTO-6G (5D, 7F) 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 144.0502927868 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: "\\icnas1.cc.ic.ac.uk\cf1014\Desktop\Charlie Farnham Transition Structures Lab\Exercise 1 Reaction of Butadiene with Ethylene\ts pm6 optimised and jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000091 -0.000050 0.000969 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860976246 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000073853 -0.000087329 -0.000005930 2 1 -0.000038804 0.000029078 0.000007307 3 1 -0.000009667 -0.000005304 -0.000052777 4 6 0.000132591 0.000337038 0.000012918 5 1 -0.000042733 0.000022103 0.000041323 6 6 0.000147985 -0.000385601 0.000040103 7 1 -0.000045688 -0.000014822 0.000044038 8 6 -0.000101347 0.000116484 -0.000052388 9 1 -0.000033020 -0.000024089 -0.000000345 10 1 -0.000008817 0.000001502 -0.000022920 11 6 0.000011052 -0.000251667 0.000008275 12 1 0.000004052 -0.000031840 0.000004429 13 1 0.000040476 -0.000000609 -0.000000990 14 6 -0.000031365 0.000267576 -0.000010628 15 1 0.000004257 0.000007833 0.000009206 16 1 0.000044880 0.000019647 -0.000021619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000385601 RMS 0.000102168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000266904 RMS 0.000049513 Search for a saddle point. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09700 0.00206 0.00251 0.00931 0.01090 Eigenvalues --- 0.01548 0.01794 0.02313 0.02961 0.03143 Eigenvalues --- 0.03269 0.03419 0.03836 0.04138 0.04648 Eigenvalues --- 0.04698 0.05126 0.05246 0.05546 0.06836 Eigenvalues --- 0.07118 0.07913 0.09052 0.10686 0.10710 Eigenvalues --- 0.11350 0.13338 0.13663 0.25692 0.25789 Eigenvalues --- 0.25836 0.25863 0.26289 0.26926 0.27089 Eigenvalues --- 0.27592 0.27888 0.28097 0.42923 0.43094 Eigenvalues --- 0.44298 0.66676 Eigenvectors required to have negative eigenvalues: R4 R11 D39 D43 D23 1 0.56785 0.56260 -0.19211 0.18878 -0.16730 D20 D1 D2 R14 R3 1 -0.16529 0.16456 0.16233 -0.14403 -0.11649 RFO step: Lambda0=1.006992916D-07 Lambda=-1.43817690D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00101923 RMS(Int)= 0.00000107 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05155 -0.00002 0.00000 -0.00023 -0.00023 2.05133 R2 2.04444 0.00000 0.00000 -0.00011 -0.00011 2.04432 R3 2.60760 -0.00014 0.00000 -0.00073 -0.00073 2.60687 R4 3.99605 0.00004 0.00000 0.00405 0.00405 4.00010 R5 2.05918 0.00001 0.00000 -0.00003 -0.00003 2.05915 R6 2.66608 0.00027 0.00000 0.00059 0.00059 2.66667 R7 2.05922 0.00000 0.00000 -0.00010 -0.00010 2.05911 R8 2.60765 -0.00018 0.00000 -0.00042 -0.00042 2.60723 R9 2.05150 -0.00002 0.00000 0.00010 0.00010 2.05159 R10 2.04443 0.00000 0.00000 0.00020 0.00020 2.04464 R11 3.99703 0.00005 0.00000 -0.00385 -0.00385 3.99318 R12 2.04616 -0.00001 0.00000 -0.00024 -0.00024 2.04591 R13 2.04722 -0.00001 0.00000 -0.00009 -0.00009 2.04713 R14 2.61155 -0.00026 0.00000 -0.00093 -0.00093 2.61062 R15 2.04718 -0.00001 0.00000 0.00025 0.00025 2.04743 R16 2.04611 0.00000 0.00000 0.00015 0.00015 2.04625 A1 1.97834 0.00001 0.00000 0.00054 0.00054 1.97888 A2 2.12496 0.00001 0.00000 -0.00007 -0.00007 2.12489 A3 1.52534 0.00001 0.00000 -0.00049 -0.00049 1.52485 A4 2.11177 -0.00002 0.00000 0.00007 0.00007 2.11184 A5 1.78184 0.00001 0.00000 -0.00062 -0.00062 1.78122 A6 1.74319 0.00000 0.00000 -0.00027 -0.00027 1.74292 A7 2.09685 0.00000 0.00000 0.00036 0.00036 2.09721 A8 2.10664 -0.00002 0.00000 -0.00015 -0.00015 2.10649 A9 2.06546 0.00003 0.00000 0.00017 0.00017 2.06563 A10 2.06543 0.00002 0.00000 0.00014 0.00014 2.06557 A11 2.10689 -0.00003 0.00000 -0.00018 -0.00018 2.10670 A12 2.09667 0.00001 0.00000 0.00039 0.00039 2.09706 A13 2.12501 0.00001 0.00000 -0.00021 -0.00022 2.12480 A14 2.11152 -0.00003 0.00000 -0.00050 -0.00051 2.11101 A15 1.74390 0.00001 0.00000 0.00126 0.00126 1.74516 A16 1.97863 0.00001 0.00000 -0.00030 -0.00030 1.97833 A17 1.52486 -0.00001 0.00000 0.00076 0.00076 1.52561 A18 1.78135 0.00002 0.00000 0.00056 0.00056 1.78191 A19 1.56324 0.00000 0.00000 -0.00056 -0.00056 1.56269 A20 1.57280 0.00000 0.00000 -0.00086 -0.00086 1.57195 A21 1.91757 0.00002 0.00000 -0.00039 -0.00039 1.91717 A22 1.99327 0.00001 0.00000 0.00034 0.00034 1.99361 A23 2.11054 -0.00002 0.00000 0.00060 0.00060 2.11114 A24 2.10547 0.00000 0.00000 -0.00019 -0.00019 2.10527 A25 1.91790 0.00003 0.00000 0.00043 0.00043 1.91832 A26 1.57121 -0.00001 0.00000 0.00002 0.00002 1.57123 A27 1.56397 0.00001 0.00000 0.00155 0.00155 1.56552 A28 2.10570 0.00001 0.00000 -0.00058 -0.00058 2.10512 A29 2.11032 -0.00003 0.00000 -0.00010 -0.00010 2.11022 A30 1.99347 0.00001 0.00000 -0.00013 -0.00013 1.99334 D1 2.74222 -0.00004 0.00000 -0.00291 -0.00291 2.73930 D2 -0.58284 -0.00003 0.00000 -0.00043 -0.00043 -0.58327 D3 0.01456 -0.00003 0.00000 -0.00460 -0.00460 0.00996 D4 2.97269 -0.00001 0.00000 -0.00212 -0.00212 2.97057 D5 -1.91664 -0.00003 0.00000 -0.00367 -0.00367 -1.92032 D6 1.04149 -0.00002 0.00000 -0.00119 -0.00119 1.04029 D7 -0.93274 0.00001 0.00000 -0.00045 -0.00045 -0.93319 D8 -2.92601 0.00000 0.00000 -0.00079 -0.00079 -2.92680 D9 1.21293 0.00000 0.00000 -0.00012 -0.00012 1.21281 D10 1.04524 0.00003 0.00000 -0.00003 -0.00003 1.04521 D11 -0.94802 0.00002 0.00000 -0.00038 -0.00038 -0.94840 D12 -3.09227 0.00001 0.00000 0.00030 0.00030 -3.09198 D13 -3.05835 0.00000 0.00000 -0.00028 -0.00028 -3.05863 D14 1.23157 0.00000 0.00000 -0.00063 -0.00063 1.23095 D15 -0.91268 -0.00001 0.00000 0.00005 0.00005 -0.91263 D16 -2.96061 -0.00001 0.00000 -0.00233 -0.00233 -2.96294 D17 0.00096 -0.00001 0.00000 -0.00008 -0.00008 0.00088 D18 0.00075 0.00000 0.00000 0.00013 0.00013 0.00087 D19 2.96232 0.00001 0.00000 0.00238 0.00238 2.96470 D20 0.58308 0.00003 0.00000 0.00111 0.00111 0.58419 D21 -2.97213 0.00001 0.00000 -0.00192 -0.00192 -2.97405 D22 -1.04113 0.00003 0.00000 -0.00055 -0.00055 -1.04168 D23 -2.74175 0.00004 0.00000 0.00337 0.00337 -2.73837 D24 -0.01377 0.00002 0.00000 0.00034 0.00034 -0.01343 D25 1.91723 0.00004 0.00000 0.00172 0.00172 1.91895 D26 0.90587 0.00002 0.00000 -0.00018 -0.00018 0.90569 D27 -1.23803 0.00001 0.00000 0.00035 0.00035 -1.23768 D28 3.05169 0.00001 0.00000 0.00048 0.00048 3.05216 D29 -1.21975 0.00001 0.00000 -0.00016 -0.00016 -1.21991 D30 2.91954 0.00000 0.00000 0.00036 0.00036 2.91990 D31 0.92607 0.00000 0.00000 0.00049 0.00049 0.92656 D32 3.08528 0.00001 0.00000 -0.00004 -0.00004 3.08525 D33 0.94139 0.00000 0.00000 0.00048 0.00048 0.94187 D34 -1.05208 -0.00001 0.00000 0.00062 0.00062 -1.05147 D35 0.00398 0.00000 0.00000 0.00021 0.00021 0.00419 D36 1.79132 0.00001 0.00000 0.00025 0.00025 1.79156 D37 -1.77650 -0.00003 0.00000 -0.00200 -0.00200 -1.77850 D38 1.78342 0.00001 0.00000 -0.00047 -0.00047 1.78295 D39 -2.71243 0.00002 0.00000 -0.00043 -0.00043 -2.71287 D40 0.00294 -0.00001 0.00000 -0.00268 -0.00268 0.00026 D41 -1.78504 -0.00002 0.00000 0.00167 0.00167 -1.78337 D42 0.00230 -0.00001 0.00000 0.00170 0.00170 0.00400 D43 2.71767 -0.00004 0.00000 -0.00055 -0.00055 2.71712 Item Value Threshold Converged? Maximum Force 0.000267 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.004542 0.001800 NO RMS Displacement 0.001019 0.001200 YES Predicted change in Energy=-6.686857D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.378302 1.408180 0.521847 2 1 0 -0.038136 1.038713 1.484201 3 1 0 -0.273127 2.479205 0.411596 4 6 0 -1.271516 0.698423 -0.253668 5 1 0 -1.879001 1.212293 -0.998145 6 6 0 -1.261595 -0.712683 -0.254924 7 1 0 -1.861166 -1.233641 -1.000863 8 6 0 -0.359152 -1.411545 0.520139 9 1 0 -0.025643 -1.039511 1.483992 10 1 0 -0.241902 -2.481443 0.409503 11 6 0 1.445641 0.699391 -0.285322 12 1 0 1.986239 1.261958 0.465282 13 1 0 1.255243 1.247488 -1.200126 14 6 0 1.454762 -0.682056 -0.281574 15 1 0 1.275262 -1.237494 -1.194341 16 1 0 2.002903 -1.232595 0.472727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085515 0.000000 3 H 1.081809 1.811275 0.000000 4 C 1.379496 2.158057 2.147216 0.000000 5 H 2.144958 3.095311 2.484203 1.089654 0.000000 6 C 2.425209 2.754777 3.407267 1.411142 2.153857 7 H 3.390686 3.829174 4.278100 2.153802 2.446001 8 C 2.819790 2.652590 3.893214 2.425521 3.391114 9 H 2.653541 2.078262 3.686820 2.755373 3.829695 10 H 3.893635 3.686190 4.960747 3.407558 4.278464 11 C 2.116759 2.334083 2.570524 2.717341 3.438666 12 H 2.369733 2.277307 2.566964 3.383405 4.133299 13 H 2.378967 2.986976 2.539821 2.753500 3.140942 14 C 2.893907 2.882317 3.668741 3.055993 3.900771 15 H 3.560781 3.752428 4.334788 3.334474 3.998665 16 H 3.556155 3.216793 4.354481 3.870181 4.817688 6 7 8 9 10 6 C 0.000000 7 H 1.089637 0.000000 8 C 1.379687 2.145028 0.000000 9 H 2.158292 3.095374 1.085657 0.000000 10 H 2.147033 2.483578 1.081975 1.811204 0.000000 11 C 3.053523 3.896612 2.891729 2.884255 3.667191 12 H 3.868635 4.814575 3.556893 3.222142 4.356693 13 H 3.327184 3.988448 3.554721 3.751736 4.328658 14 C 2.716661 3.437588 2.113098 2.331651 2.567888 15 H 2.755644 3.142392 2.375088 2.984128 2.534070 16 H 3.384780 4.135517 2.369298 2.274848 2.569585 11 12 13 14 15 11 C 0.000000 12 H 1.082651 0.000000 13 H 1.083295 1.818832 0.000000 14 C 1.381483 2.149291 2.146319 0.000000 15 H 2.146361 3.083358 2.485069 1.083455 0.000000 16 H 2.148895 2.494620 3.083544 1.082830 1.818956 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.395047 1.406281 0.510462 2 1 0 -0.074878 1.038088 1.480136 3 1 0 -0.291807 2.477738 0.402607 4 6 0 -1.267883 0.692985 -0.284758 5 1 0 -1.860739 1.204466 -1.042555 6 6 0 -1.252191 -0.718069 -0.285832 7 1 0 -1.832887 -1.241376 -1.044943 8 6 0 -0.364379 -1.413343 0.509102 9 1 0 -0.053919 -1.040068 1.480149 10 1 0 -0.240340 -2.482741 0.401074 11 6 0 1.449278 0.705019 -0.255938 12 1 0 1.970744 1.269694 0.506525 13 1 0 1.277054 1.252444 -1.174738 14 6 0 1.463941 -0.676380 -0.252027 15 1 0 1.307060 -1.232436 -1.168577 16 1 0 1.997397 -1.224772 0.514271 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4004633 3.8657684 2.4559663 Standard basis: VSTO-6G (5D, 7F) 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 144.0524800743 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: "\\icnas1.cc.ic.ac.uk\cf1014\Desktop\Charlie Farnham Transition Structures Lab\Exercise 1 Reaction of Butadiene with Ethylene\ts pm6 optimised and jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.000182 -0.000051 -0.004891 Ang= 0.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112861160938 A.U. after 13 cycles NFock= 12 Conv=0.53D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019943 0.000078831 0.000063512 2 1 0.000068368 0.000022499 0.000013583 3 1 -0.000026855 0.000029614 -0.000000995 4 6 -0.000091441 0.000030000 -0.000054780 5 1 0.000040304 -0.000002053 -0.000045033 6 6 -0.000139697 -0.000054012 0.000009657 7 1 0.000020580 -0.000000649 -0.000026379 8 6 -0.000118884 -0.000134866 0.000171911 9 1 0.000019103 -0.000005405 -0.000008740 10 1 0.000046397 0.000015892 -0.000032675 11 6 -0.000010865 0.000128624 -0.000016516 12 1 0.000009294 0.000000461 0.000034144 13 1 0.000025382 0.000063593 0.000004739 14 6 0.000125787 -0.000137021 -0.000135907 15 1 0.000021089 -0.000029741 0.000021782 16 1 -0.000008504 -0.000005767 0.000001698 ------------------------------------------------------------------- Cartesian Forces: Max 0.000171911 RMS 0.000064690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000217272 RMS 0.000041480 Search for a saddle point. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09706 0.00182 0.00552 0.00980 0.01121 Eigenvalues --- 0.01545 0.01837 0.02396 0.02999 0.03147 Eigenvalues --- 0.03328 0.03430 0.03801 0.04144 0.04685 Eigenvalues --- 0.04749 0.05126 0.05251 0.05561 0.06836 Eigenvalues --- 0.07143 0.07925 0.08994 0.10706 0.10713 Eigenvalues --- 0.11385 0.13335 0.13636 0.25692 0.25788 Eigenvalues --- 0.25836 0.25863 0.26289 0.26928 0.27099 Eigenvalues --- 0.27589 0.27888 0.28106 0.42940 0.43101 Eigenvalues --- 0.44852 0.66556 Eigenvectors required to have negative eigenvalues: R4 R11 D39 D43 D20 1 0.58837 0.54559 -0.20041 0.18310 -0.16049 D2 D23 R14 D1 R3 1 0.15732 -0.15084 -0.14814 0.14634 -0.12088 RFO step: Lambda0=6.447665958D-08 Lambda=-1.62489546D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00125551 RMS(Int)= 0.00000102 Iteration 2 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000043 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05133 0.00003 0.00000 0.00019 0.00019 2.05151 R2 2.04432 0.00003 0.00000 0.00018 0.00018 2.04450 R3 2.60687 0.00015 0.00000 0.00054 0.00054 2.60741 R4 4.00010 0.00004 0.00000 -0.00430 -0.00430 3.99580 R5 2.05915 0.00001 0.00000 0.00000 0.00000 2.05915 R6 2.66667 0.00013 0.00000 -0.00021 -0.00021 2.66646 R7 2.05911 0.00001 0.00000 0.00007 0.00007 2.05918 R8 2.60723 0.00012 0.00000 0.00003 0.00003 2.60726 R9 2.05159 0.00000 0.00000 -0.00018 -0.00018 2.05142 R10 2.04464 -0.00001 0.00000 -0.00018 -0.00018 2.04446 R11 3.99318 0.00015 0.00000 0.00412 0.00412 3.99730 R12 2.04591 0.00003 0.00000 0.00025 0.00025 2.04617 R13 2.04713 0.00002 0.00000 0.00014 0.00014 2.04727 R14 2.61062 0.00022 0.00000 0.00040 0.00040 2.61102 R15 2.04743 -0.00001 0.00000 -0.00024 -0.00024 2.04719 R16 2.04625 0.00000 0.00000 -0.00017 -0.00017 2.04608 A1 1.97888 -0.00001 0.00000 -0.00035 -0.00035 1.97853 A2 2.12489 0.00001 0.00000 -0.00003 -0.00003 2.12486 A3 1.52485 -0.00001 0.00000 0.00060 0.00060 1.52545 A4 2.11184 0.00000 0.00000 -0.00039 -0.00039 2.11145 A5 1.78122 0.00001 0.00000 0.00044 0.00044 1.78166 A6 1.74292 -0.00001 0.00000 0.00091 0.00091 1.74383 A7 2.09721 -0.00001 0.00000 -0.00023 -0.00023 2.09697 A8 2.10649 0.00002 0.00000 0.00017 0.00017 2.10667 A9 2.06563 -0.00001 0.00000 -0.00007 -0.00007 2.06556 A10 2.06557 0.00000 0.00000 -0.00014 -0.00014 2.06543 A11 2.10670 0.00000 0.00000 0.00013 0.00013 2.10683 A12 2.09706 0.00000 0.00000 -0.00015 -0.00015 2.09691 A13 2.12480 0.00000 0.00000 0.00031 0.00031 2.12511 A14 2.11101 0.00002 0.00000 0.00033 0.00033 2.11134 A15 1.74516 -0.00002 0.00000 -0.00115 -0.00115 1.74401 A16 1.97833 0.00000 0.00000 0.00029 0.00029 1.97862 A17 1.52561 0.00000 0.00000 -0.00070 -0.00070 1.52492 A18 1.78191 -0.00003 0.00000 -0.00048 -0.00048 1.78143 A19 1.56269 -0.00001 0.00000 0.00076 0.00076 1.56345 A20 1.57195 -0.00001 0.00000 0.00063 0.00063 1.57258 A21 1.91717 0.00002 0.00000 0.00060 0.00060 1.91777 A22 1.99361 -0.00001 0.00000 -0.00024 -0.00024 1.99336 A23 2.11114 0.00000 0.00000 -0.00062 -0.00062 2.11052 A24 2.10527 0.00001 0.00000 0.00005 0.00005 2.10532 A25 1.91832 -0.00001 0.00000 -0.00048 -0.00048 1.91784 A26 1.57123 0.00001 0.00000 -0.00021 -0.00021 1.57102 A27 1.56552 0.00000 0.00000 -0.00119 -0.00119 1.56434 A28 2.10512 0.00002 0.00000 0.00047 0.00047 2.10559 A29 2.11022 0.00000 0.00000 0.00016 0.00016 2.11039 A30 1.99334 -0.00002 0.00000 0.00013 0.00013 1.99346 D1 2.73930 0.00004 0.00000 0.00037 0.00037 2.73968 D2 -0.58327 0.00003 0.00000 -0.00047 -0.00047 -0.58375 D3 0.00996 0.00003 0.00000 0.00268 0.00268 0.01264 D4 2.97057 0.00002 0.00000 0.00184 0.00184 2.97241 D5 -1.92032 0.00002 0.00000 0.00166 0.00166 -1.91866 D6 1.04029 0.00001 0.00000 0.00081 0.00081 1.04111 D7 -0.93319 0.00003 0.00000 0.00218 0.00218 -0.93101 D8 -2.92680 0.00004 0.00000 0.00243 0.00243 -2.92438 D9 1.21281 0.00003 0.00000 0.00196 0.00196 1.21477 D10 1.04521 0.00001 0.00000 0.00197 0.00197 1.04718 D11 -0.94840 0.00003 0.00000 0.00222 0.00222 -0.94618 D12 -3.09198 0.00001 0.00000 0.00176 0.00176 -3.09022 D13 -3.05863 0.00002 0.00000 0.00205 0.00205 -3.05657 D14 1.23095 0.00003 0.00000 0.00230 0.00230 1.23325 D15 -0.91263 0.00002 0.00000 0.00184 0.00184 -0.91079 D16 -2.96294 0.00002 0.00000 0.00073 0.00073 -2.96221 D17 0.00088 -0.00001 0.00000 -0.00033 -0.00033 0.00055 D18 0.00087 0.00001 0.00000 -0.00012 -0.00012 0.00075 D19 2.96470 -0.00002 0.00000 -0.00118 -0.00118 2.96352 D20 0.58419 0.00000 0.00000 -0.00057 -0.00057 0.58361 D21 -2.97405 0.00005 0.00000 0.00220 0.00220 -2.97186 D22 -1.04168 0.00001 0.00000 0.00092 0.00092 -1.04076 D23 -2.73837 -0.00003 0.00000 -0.00165 -0.00165 -2.74002 D24 -0.01343 0.00002 0.00000 0.00112 0.00112 -0.01230 D25 1.91895 -0.00002 0.00000 -0.00015 -0.00015 1.91879 D26 0.90569 0.00000 0.00000 0.00158 0.00158 0.90727 D27 -1.23768 -0.00002 0.00000 0.00127 0.00127 -1.23641 D28 3.05216 0.00000 0.00000 0.00114 0.00114 3.05331 D29 -1.21991 0.00000 0.00000 0.00145 0.00145 -1.21846 D30 2.91990 -0.00002 0.00000 0.00114 0.00114 2.92105 D31 0.92656 0.00000 0.00000 0.00101 0.00101 0.92758 D32 3.08525 0.00000 0.00000 0.00132 0.00132 3.08657 D33 0.94187 -0.00002 0.00000 0.00101 0.00101 0.94289 D34 -1.05147 0.00000 0.00000 0.00088 0.00088 -1.05058 D35 0.00419 -0.00001 0.00000 -0.00213 -0.00213 0.00206 D36 1.79156 0.00000 0.00000 -0.00250 -0.00250 1.78907 D37 -1.77850 0.00001 0.00000 -0.00038 -0.00038 -1.77887 D38 1.78295 -0.00001 0.00000 -0.00106 -0.00106 1.78189 D39 -2.71287 0.00000 0.00000 -0.00142 -0.00142 -2.71429 D40 0.00026 0.00001 0.00000 0.00069 0.00069 0.00095 D41 -1.78337 -0.00001 0.00000 -0.00336 -0.00336 -1.78673 D42 0.00400 0.00000 0.00000 -0.00373 -0.00373 0.00027 D43 2.71712 0.00000 0.00000 -0.00161 -0.00161 2.71552 Item Value Threshold Converged? Maximum Force 0.000217 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.004076 0.001800 NO RMS Displacement 0.001256 0.001200 NO Predicted change in Energy=-7.801702D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.377309 1.407858 0.520950 2 1 0 -0.037701 1.039286 1.483955 3 1 0 -0.272966 2.479040 0.410494 4 6 0 -1.271138 0.697733 -0.254026 5 1 0 -1.877622 1.211335 -0.999504 6 6 0 -1.262276 -0.713271 -0.254032 7 1 0 -1.861752 -1.234324 -1.000033 8 6 0 -0.360167 -1.412277 0.521313 9 1 0 -0.025469 -1.039802 1.484478 10 1 0 -0.242175 -2.481964 0.410362 11 6 0 1.445203 0.700269 -0.284538 12 1 0 1.986057 1.261472 0.467094 13 1 0 1.256563 1.249645 -1.199029 14 6 0 1.454727 -0.681390 -0.282663 15 1 0 1.273983 -1.236025 -1.195522 16 1 0 2.002552 -1.232901 0.471027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085614 0.000000 3 H 1.081905 1.811231 0.000000 4 C 1.379781 2.158380 2.147321 0.000000 5 H 2.145073 3.095558 2.483966 1.089655 0.000000 6 C 2.425480 2.755293 3.407517 1.411032 2.153714 7 H 3.390883 3.829709 4.278189 2.153647 2.445711 8 C 2.820187 2.653456 3.893871 2.425523 3.391002 9 H 2.653906 2.079125 3.687404 2.755561 3.829916 10 H 3.893740 3.686953 4.961100 3.407440 4.278185 11 C 2.114485 2.332704 2.568891 2.716513 3.437081 12 H 2.368508 2.275735 2.566877 3.383361 4.132969 13 H 2.377582 2.986264 2.537998 2.754434 3.140762 14 C 2.892596 2.882535 3.667930 3.055018 3.898822 15 H 3.558534 3.751954 4.332903 3.332188 3.995073 16 H 3.555256 3.217374 4.354326 3.869121 4.815859 6 7 8 9 10 6 C 0.000000 7 H 1.089672 0.000000 8 C 1.379700 2.144976 0.000000 9 H 2.158410 3.095573 1.085563 0.000000 10 H 2.147162 2.483718 1.081880 1.811220 0.000000 11 C 3.054418 3.897504 2.893373 2.884465 3.668342 12 H 3.869277 4.815298 3.557617 3.221361 4.356782 13 H 3.330256 3.991690 3.557979 3.753183 4.331427 14 C 2.717341 3.437934 2.115280 2.332857 2.569401 15 H 2.755411 3.141824 2.376770 2.984875 2.535737 16 H 3.384499 4.134837 2.370052 2.275355 2.569560 11 12 13 14 15 11 C 0.000000 12 H 1.082785 0.000000 13 H 1.083371 1.818864 0.000000 14 C 1.381693 2.149223 2.146600 0.000000 15 H 2.146728 3.083640 2.485733 1.083328 0.000000 16 H 2.149107 2.494431 3.083605 1.082740 1.818848 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.378024 1.410178 0.510185 2 1 0 -0.062727 1.038798 1.480351 3 1 0 -0.263449 2.480610 0.402646 4 6 0 -1.259438 0.706858 -0.284953 5 1 0 -1.845347 1.225130 -1.043540 6 6 0 -1.260841 -0.704173 -0.285495 7 1 0 -1.847258 -1.220580 -1.044986 8 6 0 -0.381405 -1.410007 0.509465 9 1 0 -0.065631 -1.040324 1.480067 10 1 0 -0.268744 -2.480486 0.400623 11 6 0 1.456852 0.689622 -0.254717 12 1 0 1.984828 1.246603 0.509113 13 1 0 1.292711 1.240684 -1.172911 14 6 0 1.456282 -0.692071 -0.253347 15 1 0 1.291970 -1.245048 -1.170308 16 1 0 1.983090 -1.247825 0.512117 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3995935 3.8660162 2.4558650 Standard basis: VSTO-6G (5D, 7F) 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 144.0495948028 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: "\\icnas1.cc.ic.ac.uk\cf1014\Desktop\Charlie Farnham Transition Structures Lab\Exercise 1 Reaction of Butadiene with Ethylene\ts pm6 optimised and jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.000183 0.000010 0.005655 Ang= -0.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860329942 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000087073 -0.000008340 0.000032887 2 1 0.000007798 0.000019670 -0.000002958 3 1 0.000001153 -0.000006417 -0.000026979 4 6 0.000009078 0.000153307 0.000030919 5 1 0.000010323 0.000005311 -0.000010114 6 6 -0.000008193 -0.000128243 -0.000011582 7 1 -0.000003920 -0.000007187 0.000000523 8 6 -0.000038699 -0.000016668 0.000043071 9 1 0.000008820 -0.000006343 0.000003198 10 1 0.000004270 -0.000009685 -0.000010787 11 6 0.000034599 -0.000010067 -0.000029576 12 1 0.000017669 -0.000014480 -0.000001878 13 1 0.000011711 0.000024630 0.000016196 14 6 0.000006469 0.000025220 -0.000040132 15 1 0.000025492 -0.000015716 -0.000002295 16 1 0.000000503 -0.000004991 0.000009508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000153307 RMS 0.000036070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000143268 RMS 0.000019376 Search for a saddle point. Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09886 0.00035 0.00623 0.00985 0.01014 Eigenvalues --- 0.01770 0.01885 0.02450 0.02991 0.03137 Eigenvalues --- 0.03332 0.03438 0.03765 0.04142 0.04675 Eigenvalues --- 0.04765 0.05126 0.05249 0.05552 0.06848 Eigenvalues --- 0.07140 0.07917 0.08948 0.10712 0.10726 Eigenvalues --- 0.11382 0.13330 0.13582 0.25691 0.25788 Eigenvalues --- 0.25835 0.25863 0.26281 0.26928 0.27125 Eigenvalues --- 0.27582 0.27888 0.28108 0.42961 0.43097 Eigenvalues --- 0.45128 0.66866 Eigenvectors required to have negative eigenvalues: R4 R11 D39 D43 D20 1 0.57592 0.56107 -0.21849 0.16479 -0.15873 D2 R14 D23 D1 R8 1 0.15116 -0.14910 -0.14478 0.12982 -0.12052 RFO step: Lambda0=5.931307054D-08 Lambda=-1.26985765D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00591428 RMS(Int)= 0.00001861 Iteration 2 RMS(Cart)= 0.00002253 RMS(Int)= 0.00000610 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000610 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05151 -0.00001 0.00000 -0.00044 -0.00044 2.05108 R2 2.04450 0.00000 0.00000 -0.00017 -0.00017 2.04434 R3 2.60741 -0.00003 0.00000 -0.00045 -0.00045 2.60696 R4 3.99580 0.00006 0.00000 0.00738 0.00738 4.00317 R5 2.05915 0.00000 0.00000 0.00019 0.00019 2.05934 R6 2.66646 0.00014 0.00000 -0.00033 -0.00033 2.66614 R7 2.05918 0.00001 0.00000 -0.00004 -0.00004 2.05914 R8 2.60726 0.00002 0.00000 0.00110 0.00110 2.60836 R9 2.05142 0.00000 0.00000 0.00037 0.00037 2.05178 R10 2.04446 0.00001 0.00000 0.00036 0.00036 2.04482 R11 3.99730 0.00005 0.00000 -0.00826 -0.00826 3.98904 R12 2.04617 0.00000 0.00000 -0.00020 -0.00020 2.04596 R13 2.04727 0.00000 0.00000 -0.00048 -0.00048 2.04679 R14 2.61102 0.00002 0.00000 0.00078 0.00078 2.61180 R15 2.04719 0.00001 0.00000 0.00031 0.00031 2.04751 R16 2.04608 0.00001 0.00000 0.00055 0.00055 2.04663 A1 1.97853 0.00000 0.00000 0.00037 0.00037 1.97890 A2 2.12486 0.00001 0.00000 0.00136 0.00136 2.12622 A3 1.52545 0.00000 0.00000 -0.00228 -0.00227 1.52318 A4 2.11145 0.00000 0.00000 -0.00037 -0.00037 2.11108 A5 1.78166 -0.00001 0.00000 -0.00148 -0.00147 1.78019 A6 1.74383 0.00000 0.00000 0.00029 0.00027 1.74410 A7 2.09697 0.00000 0.00000 -0.00051 -0.00051 2.09647 A8 2.10667 0.00000 0.00000 0.00091 0.00091 2.10758 A9 2.06556 0.00001 0.00000 -0.00056 -0.00056 2.06500 A10 2.06543 0.00001 0.00000 0.00015 0.00015 2.06559 A11 2.10683 -0.00001 0.00000 0.00009 0.00009 2.10692 A12 2.09691 0.00000 0.00000 -0.00036 -0.00036 2.09655 A13 2.12511 0.00001 0.00000 -0.00022 -0.00022 2.12489 A14 2.11134 0.00000 0.00000 -0.00042 -0.00042 2.11092 A15 1.74401 -0.00001 0.00000 0.00015 0.00014 1.74414 A16 1.97862 0.00000 0.00000 -0.00047 -0.00047 1.97815 A17 1.52492 0.00000 0.00000 0.00230 0.00230 1.52721 A18 1.78143 0.00000 0.00000 0.00050 0.00050 1.78193 A19 1.56345 0.00001 0.00000 0.00100 0.00102 1.56447 A20 1.57258 -0.00001 0.00000 -0.00382 -0.00380 1.56877 A21 1.91777 0.00000 0.00000 0.00037 0.00034 1.91811 A22 1.99336 -0.00001 0.00000 -0.00002 -0.00003 1.99334 A23 2.11052 -0.00001 0.00000 -0.00079 -0.00079 2.10973 A24 2.10532 0.00001 0.00000 0.00174 0.00175 2.10707 A25 1.91784 0.00001 0.00000 0.00012 0.00009 1.91793 A26 1.57102 0.00000 0.00000 0.00487 0.00489 1.57591 A27 1.56434 -0.00001 0.00000 -0.00106 -0.00105 1.56329 A28 2.10559 0.00001 0.00000 -0.00015 -0.00016 2.10544 A29 2.11039 0.00000 0.00000 -0.00063 -0.00063 2.10976 A30 1.99346 -0.00001 0.00000 -0.00082 -0.00082 1.99264 D1 2.73968 0.00000 0.00000 0.00018 0.00018 2.73986 D2 -0.58375 0.00000 0.00000 -0.00090 -0.00091 -0.58465 D3 0.01264 -0.00001 0.00000 -0.00385 -0.00385 0.00879 D4 2.97241 -0.00001 0.00000 -0.00494 -0.00494 2.96746 D5 -1.91866 0.00001 0.00000 -0.00207 -0.00208 -1.92074 D6 1.04111 0.00000 0.00000 -0.00316 -0.00317 1.03794 D7 -0.93101 0.00001 0.00000 0.01288 0.01287 -0.91814 D8 -2.92438 0.00002 0.00000 0.01287 0.01287 -2.91150 D9 1.21477 0.00001 0.00000 0.01253 0.01253 1.22730 D10 1.04718 0.00001 0.00000 0.01271 0.01271 1.05989 D11 -0.94618 0.00002 0.00000 0.01271 0.01271 -0.93347 D12 -3.09022 0.00001 0.00000 0.01236 0.01236 -3.07786 D13 -3.05657 0.00000 0.00000 0.01188 0.01188 -3.04470 D14 1.23325 0.00001 0.00000 0.01188 0.01188 1.24513 D15 -0.91079 0.00000 0.00000 0.01154 0.01154 -0.89926 D16 -2.96221 0.00000 0.00000 -0.00180 -0.00180 -2.96401 D17 0.00055 0.00000 0.00000 -0.00254 -0.00254 -0.00199 D18 0.00075 -0.00001 0.00000 -0.00287 -0.00287 -0.00211 D19 2.96352 -0.00001 0.00000 -0.00361 -0.00361 2.95991 D20 0.58361 0.00000 0.00000 0.00111 0.00112 0.58473 D21 -2.97186 0.00001 0.00000 -0.00222 -0.00221 -2.97407 D22 -1.04076 0.00001 0.00000 -0.00168 -0.00167 -1.04242 D23 -2.74002 0.00000 0.00000 0.00041 0.00041 -2.73961 D24 -0.01230 0.00001 0.00000 -0.00292 -0.00291 -0.01522 D25 1.91879 0.00000 0.00000 -0.00238 -0.00237 1.91642 D26 0.90727 0.00001 0.00000 0.00987 0.00987 0.91715 D27 -1.23641 0.00000 0.00000 0.00791 0.00791 -1.22850 D28 3.05331 0.00000 0.00000 0.00877 0.00877 3.06207 D29 -1.21846 0.00000 0.00000 0.00968 0.00968 -1.20877 D30 2.92105 -0.00001 0.00000 0.00772 0.00772 2.92877 D31 0.92758 0.00000 0.00000 0.00857 0.00857 0.93615 D32 3.08657 0.00000 0.00000 0.00965 0.00965 3.09622 D33 0.94289 -0.00001 0.00000 0.00769 0.00769 0.95057 D34 -1.05058 0.00000 0.00000 0.00854 0.00854 -1.04204 D35 0.00206 -0.00001 0.00000 -0.01240 -0.01240 -0.01034 D36 1.78907 0.00001 0.00000 -0.00623 -0.00623 1.78284 D37 -1.77887 0.00000 0.00000 -0.01083 -0.01082 -1.78970 D38 1.78189 0.00000 0.00000 -0.01126 -0.01126 1.77063 D39 -2.71429 0.00002 0.00000 -0.00509 -0.00510 -2.71938 D40 0.00095 0.00001 0.00000 -0.00969 -0.00969 -0.00873 D41 -1.78673 -0.00001 0.00000 -0.00870 -0.00869 -1.79543 D42 0.00027 0.00001 0.00000 -0.00253 -0.00253 -0.00225 D43 2.71552 0.00000 0.00000 -0.00713 -0.00712 2.70840 Item Value Threshold Converged? Maximum Force 0.000143 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.019421 0.001800 NO RMS Displacement 0.005914 0.001200 NO Predicted change in Energy=-6.052532D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.380692 1.410413 0.519170 2 1 0 -0.040689 1.046343 1.483487 3 1 0 -0.275491 2.480812 0.402953 4 6 0 -1.272540 0.696882 -0.254534 5 1 0 -1.878781 1.207970 -1.002080 6 6 0 -1.261791 -0.713933 -0.252245 7 1 0 -1.861480 -1.237145 -0.996530 8 6 0 -0.356825 -1.410861 0.522678 9 1 0 -0.021482 -1.036670 1.485171 10 1 0 -0.239450 -2.481068 0.414248 11 6 0 1.447366 0.698880 -0.280516 12 1 0 1.986626 1.252951 0.477371 13 1 0 1.263230 1.255721 -1.191100 14 6 0 1.451892 -0.683202 -0.286639 15 1 0 1.269077 -1.231824 -1.202910 16 1 0 2.001538 -1.240588 0.461800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085383 0.000000 3 H 1.081817 1.811184 0.000000 4 C 1.379543 2.158772 2.146812 0.000000 5 H 2.144634 3.095601 2.482897 1.089754 0.000000 6 C 2.425751 2.757251 3.407121 1.410858 2.153286 7 H 3.391113 3.831460 4.277513 2.153571 2.445183 8 C 2.821377 2.657244 3.894363 2.425937 3.391093 9 H 2.655260 2.083103 3.688956 2.756252 3.830716 10 H 3.895457 3.691261 4.962024 3.407919 4.278130 11 C 2.118389 2.333826 2.571118 2.720031 3.441377 12 H 2.372917 2.272655 2.574947 3.386305 4.139102 13 H 2.377274 2.982861 2.531702 2.760360 3.148053 14 C 2.896708 2.890065 3.670201 3.054209 3.896379 15 H 3.559314 3.757960 4.329914 3.328535 3.987724 16 H 3.564564 3.231809 4.363157 3.871241 4.816145 6 7 8 9 10 6 C 0.000000 7 H 1.089650 0.000000 8 C 1.380282 2.145265 0.000000 9 H 2.158968 3.095905 1.085756 0.000000 10 H 2.147594 2.483671 1.082071 1.811263 0.000000 11 C 3.055548 3.899915 2.889850 2.878767 3.666077 12 H 3.866936 4.814653 3.548198 3.207885 4.347678 13 H 3.337173 4.002006 3.559814 3.750729 4.335757 14 C 2.714076 3.433545 2.110909 2.331327 2.565970 15 H 2.752685 3.137358 2.377660 2.988212 2.539974 16 H 3.381796 4.129122 2.365285 2.276287 2.561851 11 12 13 14 15 11 C 0.000000 12 H 1.082677 0.000000 13 H 1.083117 1.818545 0.000000 14 C 1.382104 2.149033 2.147805 0.000000 15 H 2.147142 3.084207 2.487580 1.083494 0.000000 16 H 2.149343 2.493633 3.083624 1.083029 1.818746 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.404109 1.406732 0.507447 2 1 0 -0.082562 1.045555 1.479154 3 1 0 -0.305941 2.478053 0.393595 4 6 0 -1.271942 0.685365 -0.286047 5 1 0 -1.865829 1.191127 -1.047012 6 6 0 -1.248584 -0.725298 -0.283487 7 1 0 -1.826711 -1.253736 -1.041023 8 6 0 -0.355003 -1.414215 0.511550 9 1 0 -0.044701 -1.037202 1.481314 10 1 0 -0.225625 -2.483306 0.405803 11 6 0 1.447735 0.711778 -0.251026 12 1 0 1.964869 1.270530 0.518751 13 1 0 1.279075 1.267107 -1.165523 14 6 0 1.464803 -0.670208 -0.257018 15 1 0 1.307514 -1.220283 -1.177146 16 1 0 2.002508 -1.222773 0.503572 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3981235 3.8662069 2.4550535 Standard basis: VSTO-6G (5D, 7F) 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 144.0402529084 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: "\\icnas1.cc.ic.ac.uk\cf1014\Desktop\Charlie Farnham Transition Structures Lab\Exercise 1 Reaction of Butadiene with Ethylene\ts pm6 optimised and jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.000404 -0.000024 -0.008187 Ang= 0.94 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112862957269 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000309875 -0.000016917 -0.000031924 2 1 -0.000016972 -0.000047984 0.000004747 3 1 -0.000047449 0.000054272 0.000065276 4 6 -0.000004078 0.000032430 -0.000147033 5 1 -0.000025799 0.000011556 0.000012640 6 6 0.000156867 -0.000270238 0.000199089 7 1 -0.000010547 -0.000007170 0.000017863 8 6 -0.000119964 0.000189971 -0.000103958 9 1 -0.000088068 -0.000026211 -0.000034518 10 1 0.000001368 0.000068270 -0.000044010 11 6 -0.000159342 -0.000253656 0.000090193 12 1 0.000025561 0.000017768 -0.000012463 13 1 -0.000049419 -0.000060414 -0.000040957 14 6 0.000024297 0.000195753 0.000031135 15 1 0.000024298 0.000053431 0.000022951 16 1 -0.000020627 0.000059138 -0.000029030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309875 RMS 0.000102439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000320212 RMS 0.000059180 Search for a saddle point. Step number 11 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10356 0.00148 0.00693 0.00994 0.01020 Eigenvalues --- 0.01657 0.01833 0.02410 0.03002 0.03119 Eigenvalues --- 0.03353 0.03472 0.03754 0.04148 0.04683 Eigenvalues --- 0.04895 0.05118 0.05252 0.05523 0.06841 Eigenvalues --- 0.07146 0.07920 0.08894 0.10715 0.10775 Eigenvalues --- 0.11385 0.13325 0.13497 0.25689 0.25788 Eigenvalues --- 0.25833 0.25863 0.26268 0.26928 0.27140 Eigenvalues --- 0.27568 0.27888 0.28110 0.42962 0.43079 Eigenvalues --- 0.45072 0.66358 Eigenvectors required to have negative eigenvalues: R4 R11 D39 D43 D20 1 0.58294 0.55379 -0.20525 0.16918 -0.15830 D2 R14 D23 D1 R6 1 0.15338 -0.14918 -0.14718 0.13747 0.12793 RFO step: Lambda0=3.626209517D-08 Lambda=-5.53304445D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00488073 RMS(Int)= 0.00001264 Iteration 2 RMS(Cart)= 0.00001525 RMS(Int)= 0.00000417 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000417 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05108 0.00001 0.00000 0.00034 0.00034 2.05142 R2 2.04434 0.00004 0.00000 0.00019 0.00019 2.04453 R3 2.60696 0.00009 0.00000 0.00042 0.00043 2.60738 R4 4.00317 -0.00017 0.00000 -0.00679 -0.00679 3.99639 R5 2.05934 0.00001 0.00000 -0.00016 -0.00016 2.05918 R6 2.66614 0.00006 0.00000 0.00040 0.00041 2.66654 R7 2.05914 0.00000 0.00000 0.00004 0.00004 2.05918 R8 2.60836 -0.00032 0.00000 -0.00099 -0.00099 2.60737 R9 2.05178 -0.00007 0.00000 -0.00036 -0.00036 2.05142 R10 2.04482 -0.00006 0.00000 -0.00029 -0.00029 2.04452 R11 3.98904 0.00000 0.00000 0.00727 0.00727 3.99631 R12 2.04596 0.00001 0.00000 0.00022 0.00022 2.04618 R13 2.04679 0.00001 0.00000 0.00041 0.00041 2.04721 R14 2.61180 -0.00032 0.00000 -0.00068 -0.00068 2.61112 R15 2.04751 -0.00005 0.00000 -0.00030 -0.00030 2.04721 R16 2.04663 -0.00006 0.00000 -0.00045 -0.00045 2.04618 A1 1.97890 0.00000 0.00000 -0.00029 -0.00029 1.97861 A2 2.12622 -0.00001 0.00000 -0.00107 -0.00107 2.12516 A3 1.52318 0.00000 0.00000 0.00209 0.00209 1.52527 A4 2.11108 -0.00001 0.00000 0.00009 0.00009 2.11117 A5 1.78019 0.00006 0.00000 0.00121 0.00122 1.78141 A6 1.74410 -0.00003 0.00000 -0.00004 -0.00005 1.74405 A7 2.09647 0.00001 0.00000 0.00040 0.00040 2.09687 A8 2.10758 -0.00004 0.00000 -0.00073 -0.00073 2.10685 A9 2.06500 0.00003 0.00000 0.00047 0.00046 2.06547 A10 2.06559 0.00001 0.00000 -0.00014 -0.00014 2.06544 A11 2.10692 -0.00002 0.00000 -0.00006 -0.00006 2.10686 A12 2.09655 0.00001 0.00000 0.00031 0.00031 2.09687 A13 2.12489 0.00001 0.00000 0.00029 0.00029 2.12518 A14 2.11092 -0.00004 0.00000 0.00025 0.00025 2.11117 A15 1.74414 0.00003 0.00000 -0.00013 -0.00013 1.74401 A16 1.97815 0.00002 0.00000 0.00044 0.00044 1.97859 A17 1.52721 0.00002 0.00000 -0.00195 -0.00195 1.52526 A18 1.78193 -0.00001 0.00000 -0.00048 -0.00048 1.78146 A19 1.56447 -0.00003 0.00000 -0.00059 -0.00058 1.56389 A20 1.56877 0.00001 0.00000 0.00326 0.00327 1.57205 A21 1.91811 0.00005 0.00000 -0.00018 -0.00020 1.91791 A22 1.99334 0.00002 0.00000 -0.00004 -0.00005 1.99329 A23 2.10973 0.00000 0.00000 0.00047 0.00047 2.11020 A24 2.10707 -0.00003 0.00000 -0.00139 -0.00139 2.10568 A25 1.91793 0.00000 0.00000 -0.00004 -0.00006 1.91787 A26 1.57591 -0.00001 0.00000 -0.00399 -0.00398 1.57192 A27 1.56329 0.00004 0.00000 0.00078 0.00079 1.56408 A28 2.10544 0.00001 0.00000 0.00026 0.00025 2.10569 A29 2.10976 -0.00003 0.00000 0.00042 0.00043 2.11018 A30 1.99264 0.00002 0.00000 0.00065 0.00065 1.99329 D1 2.73986 -0.00001 0.00000 -0.00048 -0.00048 2.73938 D2 -0.58465 0.00001 0.00000 0.00043 0.00043 -0.58422 D3 0.00879 0.00003 0.00000 0.00327 0.00327 0.01206 D4 2.96746 0.00005 0.00000 0.00419 0.00418 2.97164 D5 -1.92074 -0.00002 0.00000 0.00176 0.00176 -1.91898 D6 1.03794 0.00000 0.00000 0.00268 0.00267 1.04061 D7 -0.91814 -0.00002 0.00000 -0.01037 -0.01037 -0.92851 D8 -2.91150 -0.00004 0.00000 -0.01030 -0.01030 -2.92180 D9 1.22730 -0.00003 0.00000 -0.01015 -0.01015 1.21715 D10 1.05989 -0.00001 0.00000 -0.01017 -0.01017 1.04972 D11 -0.93347 -0.00004 0.00000 -0.01010 -0.01010 -0.94358 D12 -3.07786 -0.00002 0.00000 -0.00995 -0.00995 -3.08781 D13 -3.04470 -0.00001 0.00000 -0.00965 -0.00965 -3.05435 D14 1.24513 -0.00004 0.00000 -0.00958 -0.00958 1.23555 D15 -0.89926 -0.00002 0.00000 -0.00943 -0.00943 -0.90869 D16 -2.96401 0.00002 0.00000 0.00133 0.00134 -2.96268 D17 -0.00199 0.00001 0.00000 0.00204 0.00204 0.00005 D18 -0.00211 0.00003 0.00000 0.00223 0.00223 0.00012 D19 2.95991 0.00002 0.00000 0.00294 0.00293 2.96284 D20 0.58473 0.00006 0.00000 -0.00067 -0.00067 0.58406 D21 -2.97407 0.00003 0.00000 0.00225 0.00226 -2.97181 D22 -1.04242 0.00002 0.00000 0.00167 0.00168 -1.04075 D23 -2.73961 0.00005 0.00000 0.00000 0.00000 -2.73961 D24 -0.01522 0.00002 0.00000 0.00292 0.00293 -0.01229 D25 1.91642 0.00001 0.00000 0.00234 0.00235 1.91877 D26 0.91715 0.00004 0.00000 -0.00823 -0.00823 0.90891 D27 -1.22850 0.00004 0.00000 -0.00677 -0.00677 -1.23527 D28 3.06207 0.00002 0.00000 -0.00745 -0.00745 3.05462 D29 -1.20877 0.00003 0.00000 -0.00817 -0.00817 -1.21695 D30 2.92877 0.00003 0.00000 -0.00671 -0.00671 2.92205 D31 0.93615 0.00000 0.00000 -0.00739 -0.00739 0.92876 D32 3.09622 0.00000 0.00000 -0.00818 -0.00818 3.08804 D33 0.95057 0.00000 0.00000 -0.00672 -0.00672 0.94385 D34 -1.04204 -0.00002 0.00000 -0.00740 -0.00740 -1.04944 D35 -0.01034 0.00005 0.00000 0.01022 0.01022 -0.00012 D36 1.78284 0.00004 0.00000 0.00527 0.00526 1.78810 D37 -1.78970 0.00002 0.00000 0.00905 0.00905 -1.78065 D38 1.77063 0.00004 0.00000 0.00958 0.00958 1.78021 D39 -2.71938 0.00002 0.00000 0.00463 0.00463 -2.71476 D40 -0.00873 0.00001 0.00000 0.00841 0.00841 -0.00032 D41 -1.79543 0.00002 0.00000 0.00691 0.00691 -1.78852 D42 -0.00225 0.00001 0.00000 0.00195 0.00195 -0.00030 D43 2.70840 -0.00001 0.00000 0.00573 0.00574 2.71414 Item Value Threshold Converged? Maximum Force 0.000320 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.015906 0.001800 NO RMS Displacement 0.004881 0.001200 NO Predicted change in Energy=-2.754192D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.377707 1.408260 0.520517 2 1 0 -0.038173 1.040713 1.483884 3 1 0 -0.273339 2.479325 0.408847 4 6 0 -1.271350 0.697549 -0.254113 5 1 0 -1.877802 1.210726 -0.999929 6 6 0 -1.262327 -0.713496 -0.253612 7 1 0 -1.862084 -1.234896 -0.999141 8 6 0 -0.359722 -1.412181 0.521553 9 1 0 -0.024840 -1.039599 1.484616 10 1 0 -0.241780 -2.481925 0.410745 11 6 0 1.445496 0.700146 -0.283764 12 1 0 1.986300 1.259953 0.468954 13 1 0 1.257867 1.250922 -1.197578 14 6 0 1.454256 -0.681569 -0.283364 15 1 0 1.273357 -1.235224 -1.196798 16 1 0 2.002358 -1.234021 0.469508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085565 0.000000 3 H 1.081916 1.811246 0.000000 4 C 1.379768 2.158500 2.147153 0.000000 5 H 2.145008 3.095557 2.483605 1.089669 0.000000 6 C 2.425629 2.755847 3.407499 1.411073 2.153701 7 H 3.391019 3.830204 4.278081 2.153689 2.445673 8 C 2.820499 2.654461 3.894096 2.425631 3.391035 9 H 2.654433 2.080355 3.688069 2.755839 3.830196 10 H 3.894107 3.688098 4.961351 3.407507 4.278113 11 C 2.114797 2.332776 2.568965 2.717010 3.437717 12 H 2.369216 2.275223 2.568355 3.383993 4.134166 13 H 2.377332 2.985657 2.536566 2.755593 3.142150 14 C 2.893044 2.883881 3.668105 3.054792 3.898316 15 H 3.558538 3.753139 4.332232 3.331636 3.993899 16 H 3.556538 3.219805 4.355619 3.869336 4.815774 6 7 8 9 10 6 C 0.000000 7 H 1.089670 0.000000 8 C 1.379760 2.145001 0.000000 9 H 2.158507 3.095586 1.085566 0.000000 10 H 2.147144 2.483595 1.081916 1.811234 0.000000 11 C 3.054766 3.898235 2.892970 2.883707 3.668081 12 H 3.869131 4.815561 3.556246 3.219346 4.355385 13 H 3.331874 3.994091 3.558669 3.753130 4.332412 14 C 2.716934 3.437531 2.114759 2.332737 2.568970 15 H 2.755266 3.141664 2.377181 2.985559 2.536552 16 H 3.384083 4.134107 2.369361 2.275472 2.568438 11 12 13 14 15 11 C 0.000000 12 H 1.082791 0.000000 13 H 1.083336 1.818797 0.000000 14 C 1.381743 2.149084 2.146830 0.000000 15 H 2.146839 3.083654 2.486194 1.083337 0.000000 16 H 2.149073 2.494026 3.083567 1.082790 1.818796 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.379931 1.410203 0.509670 2 1 0 -0.064300 1.040234 1.480211 3 1 0 -0.266492 2.480642 0.400880 4 6 0 -1.260389 0.705290 -0.285095 5 1 0 -1.846834 1.222460 -1.044039 6 6 0 -1.260076 -0.705783 -0.285076 7 1 0 -1.846212 -1.223213 -1.044083 8 6 0 -0.379359 -1.410295 0.509742 9 1 0 -0.063809 -1.040121 1.480233 10 1 0 -0.265563 -2.480709 0.401082 11 6 0 1.456405 0.691126 -0.253980 12 1 0 1.983679 1.247324 0.510914 13 1 0 1.292660 1.243367 -1.171495 14 6 0 1.456638 -0.690617 -0.254053 15 1 0 1.292804 -1.242828 -1.171572 16 1 0 1.984348 -1.246702 0.510620 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992460 3.8660716 2.4556141 Standard basis: VSTO-6G (5D, 7F) 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 144.0469658709 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: "\\icnas1.cc.ic.ac.uk\cf1014\Desktop\Charlie Farnham Transition Structures Lab\Exercise 1 Reaction of Butadiene with Ethylene\ts pm6 optimised and jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.000361 0.000013 0.007619 Ang= -0.87 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860189292 A.U. after 12 cycles NFock= 11 Conv=0.67D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020657 -0.000005625 0.000006007 2 1 0.000002681 0.000001866 -0.000001919 3 1 0.000000674 -0.000000696 -0.000003834 4 6 0.000004509 0.000049611 0.000009684 5 1 0.000005725 0.000001797 -0.000005742 6 6 -0.000002712 -0.000044213 0.000005147 7 1 0.000001194 -0.000002887 -0.000001610 8 6 -0.000013212 0.000000537 0.000013923 9 1 -0.000001201 -0.000002250 0.000000013 10 1 0.000003752 0.000000325 -0.000006065 11 6 0.000004250 -0.000004034 -0.000008124 12 1 0.000007835 -0.000002388 -0.000003293 13 1 -0.000001917 0.000004640 0.000004903 14 6 0.000002270 0.000006256 -0.000011488 15 1 0.000011758 -0.000002390 -0.000000626 16 1 -0.000004949 -0.000000548 0.000003025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049611 RMS 0.000011345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043956 RMS 0.000005717 Search for a saddle point. Step number 12 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10421 0.00138 0.00659 0.00962 0.01018 Eigenvalues --- 0.01770 0.01870 0.02422 0.02995 0.03112 Eigenvalues --- 0.03348 0.03491 0.03765 0.04145 0.04673 Eigenvalues --- 0.04973 0.05113 0.05250 0.05526 0.06843 Eigenvalues --- 0.07159 0.07916 0.08836 0.10714 0.10798 Eigenvalues --- 0.11380 0.13322 0.13467 0.25687 0.25788 Eigenvalues --- 0.25831 0.25863 0.26262 0.26928 0.27138 Eigenvalues --- 0.27563 0.27888 0.28108 0.42980 0.43061 Eigenvalues --- 0.44640 0.66182 Eigenvectors required to have negative eigenvalues: R4 R11 D39 D43 D20 1 0.57527 0.56525 -0.20622 0.16414 -0.15533 R14 D2 D23 R6 D1 1 -0.15177 0.14649 -0.13942 0.13350 0.12514 RFO step: Lambda0=3.695894202D-09 Lambda=-1.66033468D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013113 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 2.05142 0.00000 0.00000 -0.00001 -0.00001 2.05141 R2 2.04453 0.00000 0.00000 0.00001 0.00001 2.04453 R3 2.60738 -0.00001 0.00000 -0.00001 -0.00001 2.60738 R4 3.99639 0.00001 0.00000 -0.00008 -0.00008 3.99631 R5 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R6 2.66654 0.00004 0.00000 0.00002 0.00002 2.66656 R7 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R8 2.60737 0.00000 0.00000 0.00003 0.00003 2.60740 R9 2.05142 0.00000 0.00000 -0.00001 -0.00001 2.05141 R10 2.04452 0.00000 0.00000 0.00001 0.00001 2.04454 R11 3.99631 0.00001 0.00000 -0.00006 -0.00006 3.99625 R12 2.04618 0.00000 0.00000 0.00001 0.00001 2.04619 R13 2.04721 0.00000 0.00000 -0.00001 -0.00001 2.04720 R14 2.61112 0.00000 0.00000 0.00004 0.00004 2.61115 R15 2.04721 0.00000 0.00000 -0.00001 -0.00001 2.04720 R16 2.04618 0.00000 0.00000 0.00002 0.00002 2.04619 A1 1.97861 0.00000 0.00000 0.00000 0.00000 1.97861 A2 2.12516 0.00000 0.00000 0.00004 0.00004 2.12520 A3 1.52527 0.00000 0.00000 0.00006 0.00006 1.52533 A4 2.11117 0.00000 0.00000 -0.00003 -0.00003 2.11115 A5 1.78141 0.00000 0.00000 -0.00004 -0.00004 1.78137 A6 1.74405 0.00000 0.00000 -0.00004 -0.00004 1.74400 A7 2.09687 0.00000 0.00000 -0.00002 -0.00002 2.09685 A8 2.10685 0.00000 0.00000 0.00001 0.00001 2.10686 A9 2.06547 0.00000 0.00000 -0.00001 -0.00001 2.06545 A10 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 A11 2.10686 0.00000 0.00000 0.00001 0.00001 2.10687 A12 2.09687 0.00000 0.00000 -0.00002 -0.00002 2.09684 A13 2.12518 0.00000 0.00000 0.00004 0.00004 2.12522 A14 2.11117 0.00000 0.00000 -0.00005 -0.00005 2.11113 A15 1.74401 0.00000 0.00000 0.00003 0.00003 1.74404 A16 1.97859 0.00000 0.00000 0.00001 0.00001 1.97860 A17 1.52526 0.00000 0.00000 0.00004 0.00004 1.52531 A18 1.78146 0.00000 0.00000 -0.00007 -0.00007 1.78139 A19 1.56389 0.00000 0.00000 0.00004 0.00004 1.56394 A20 1.57205 0.00000 0.00000 0.00006 0.00006 1.57211 A21 1.91791 0.00000 0.00000 -0.00002 -0.00002 1.91789 A22 1.99329 0.00000 0.00000 -0.00004 -0.00004 1.99325 A23 2.11020 0.00000 0.00000 -0.00005 -0.00005 2.11015 A24 2.10568 0.00000 0.00000 0.00006 0.00006 2.10573 A25 1.91787 0.00000 0.00000 0.00005 0.00005 1.91792 A26 1.57192 0.00000 0.00000 0.00007 0.00007 1.57199 A27 1.56408 0.00000 0.00000 -0.00002 -0.00002 1.56406 A28 2.10569 0.00000 0.00000 0.00005 0.00005 2.10575 A29 2.11018 0.00000 0.00000 -0.00006 -0.00006 2.11013 A30 1.99329 0.00000 0.00000 -0.00004 -0.00004 1.99325 D1 2.73938 0.00000 0.00000 0.00012 0.00012 2.73950 D2 -0.58422 0.00000 0.00000 0.00001 0.00001 -0.58421 D3 0.01206 0.00000 0.00000 0.00008 0.00008 0.01214 D4 2.97164 0.00000 0.00000 -0.00004 -0.00004 2.97161 D5 -1.91898 0.00000 0.00000 0.00018 0.00018 -1.91880 D6 1.04061 0.00000 0.00000 0.00006 0.00006 1.04067 D7 -0.92851 0.00000 0.00000 -0.00010 -0.00010 -0.92861 D8 -2.92180 0.00000 0.00000 -0.00007 -0.00007 -2.92186 D9 1.21715 0.00000 0.00000 -0.00015 -0.00015 1.21701 D10 1.04972 0.00000 0.00000 -0.00010 -0.00010 1.04962 D11 -0.94358 0.00000 0.00000 -0.00006 -0.00006 -0.94363 D12 -3.08781 0.00000 0.00000 -0.00014 -0.00014 -3.08795 D13 -3.05435 0.00000 0.00000 -0.00016 -0.00016 -3.05450 D14 1.23555 0.00000 0.00000 -0.00012 -0.00012 1.23543 D15 -0.90869 0.00000 0.00000 -0.00020 -0.00020 -0.90889 D16 -2.96268 0.00000 0.00000 0.00005 0.00005 -2.96263 D17 0.00005 0.00000 0.00000 -0.00004 -0.00004 0.00002 D18 0.00012 0.00000 0.00000 -0.00007 -0.00007 0.00005 D19 2.96284 0.00000 0.00000 -0.00015 -0.00015 2.96269 D20 0.58406 0.00000 0.00000 0.00017 0.00017 0.58422 D21 -2.97181 0.00001 0.00000 0.00017 0.00017 -2.97164 D22 -1.04075 0.00000 0.00000 0.00009 0.00009 -1.04066 D23 -2.73961 0.00000 0.00000 0.00008 0.00008 -2.73953 D24 -0.01229 0.00000 0.00000 0.00008 0.00008 -0.01221 D25 1.91877 0.00000 0.00000 0.00000 0.00000 1.91877 D26 0.90891 0.00000 0.00000 -0.00023 -0.00023 0.90869 D27 -1.23527 0.00000 0.00000 -0.00032 -0.00032 -1.23559 D28 3.05462 0.00000 0.00000 -0.00028 -0.00028 3.05434 D29 -1.21695 0.00000 0.00000 -0.00027 -0.00027 -1.21722 D30 2.92205 0.00000 0.00000 -0.00037 -0.00037 2.92168 D31 0.92876 0.00000 0.00000 -0.00033 -0.00033 0.92843 D32 3.08804 0.00000 0.00000 -0.00029 -0.00029 3.08775 D33 0.94385 0.00000 0.00000 -0.00039 -0.00039 0.94346 D34 -1.04944 0.00000 0.00000 -0.00035 -0.00035 -1.04979 D35 -0.00012 0.00000 0.00000 0.00023 0.00023 0.00011 D36 1.78810 0.00000 0.00000 0.00038 0.00038 1.78847 D37 -1.78065 0.00000 0.00000 0.00025 0.00025 -1.78040 D38 1.78021 0.00000 0.00000 0.00025 0.00025 1.78046 D39 -2.71476 0.00001 0.00000 0.00039 0.00039 -2.71437 D40 -0.00032 0.00000 0.00000 0.00027 0.00027 -0.00005 D41 -1.78852 0.00000 0.00000 0.00015 0.00015 -1.78837 D42 -0.00030 0.00000 0.00000 0.00029 0.00029 -0.00001 D43 2.71414 0.00000 0.00000 0.00017 0.00017 2.71430 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000435 0.001800 YES RMS Displacement 0.000131 0.001200 YES Predicted change in Energy=-6.453723D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0819 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3798 -DE/DX = 0.0 ! ! R4 R(1,11) 2.1148 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R6 R(4,6) 1.4111 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0897 -DE/DX = 0.0 ! ! R8 R(6,8) 1.3798 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0856 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0819 -DE/DX = 0.0 ! ! R11 R(8,14) 2.1148 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0828 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0833 -DE/DX = 0.0 ! ! R14 R(11,14) 1.3817 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0833 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0828 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.3662 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7625 -DE/DX = 0.0 ! ! A3 A(2,1,11) 87.3914 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.9614 -DE/DX = 0.0 ! ! A5 A(3,1,11) 102.0673 -DE/DX = 0.0 ! ! A6 A(4,1,11) 99.9265 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.1417 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.7134 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.3424 -DE/DX = 0.0 ! ! A10 A(4,6,7) 118.3412 -DE/DX = 0.0 ! ! A11 A(4,6,8) 120.7141 -DE/DX = 0.0 ! ! A12 A(7,6,8) 120.1416 -DE/DX = 0.0 ! ! A13 A(6,8,9) 121.7638 -DE/DX = 0.0 ! ! A14 A(6,8,10) 120.9613 -DE/DX = 0.0 ! ! A15 A(6,8,14) 99.9245 -DE/DX = 0.0 ! ! A16 A(9,8,10) 113.3649 -DE/DX = 0.0 ! ! A17 A(9,8,14) 87.3911 -DE/DX = 0.0 ! ! A18 A(10,8,14) 102.0699 -DE/DX = 0.0 ! ! A19 A(1,11,12) 89.6044 -DE/DX = 0.0 ! ! A20 A(1,11,13) 90.0716 -DE/DX = 0.0 ! ! A21 A(1,11,14) 109.8883 -DE/DX = 0.0 ! ! A22 A(12,11,13) 114.2072 -DE/DX = 0.0 ! ! A23 A(12,11,14) 120.9057 -DE/DX = 0.0 ! ! A24 A(13,11,14) 120.6465 -DE/DX = 0.0 ! ! A25 A(8,14,11) 109.8859 -DE/DX = 0.0 ! ! A26 A(8,14,15) 90.0646 -DE/DX = 0.0 ! ! A27 A(8,14,16) 89.6151 -DE/DX = 0.0 ! ! A28 A(11,14,15) 120.6473 -DE/DX = 0.0 ! ! A29 A(11,14,16) 120.9047 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.2071 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 156.9549 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -33.4733 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.6909 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 170.2626 -DE/DX = 0.0 ! ! D5 D(11,1,4,5) -109.9493 -DE/DX = 0.0 ! ! D6 D(11,1,4,6) 59.6225 -DE/DX = 0.0 ! ! D7 D(2,1,11,12) -53.1995 -DE/DX = 0.0 ! ! D8 D(2,1,11,13) -167.4068 -DE/DX = 0.0 ! ! D9 D(2,1,11,14) 69.7376 -DE/DX = 0.0 ! ! D10 D(3,1,11,12) 60.1444 -DE/DX = 0.0 ! ! D11 D(3,1,11,13) -54.063 -DE/DX = 0.0 ! ! D12 D(3,1,11,14) -176.9185 -DE/DX = 0.0 ! ! D13 D(4,1,11,12) -175.0011 -DE/DX = 0.0 ! ! D14 D(4,1,11,13) 70.7915 -DE/DX = 0.0 ! ! D15 D(4,1,11,14) -52.064 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -169.7489 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 0.003 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) 0.0066 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) 169.7584 -DE/DX = 0.0 ! ! D20 D(4,6,8,9) 33.4641 -DE/DX = 0.0 ! ! D21 D(4,6,8,10) -170.2722 -DE/DX = 0.0 ! ! D22 D(4,6,8,14) -59.6304 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) -156.968 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) -0.7043 -DE/DX = 0.0 ! ! D25 D(7,6,8,14) 109.9375 -DE/DX = 0.0 ! ! D26 D(6,8,14,11) 52.077 -DE/DX = 0.0 ! ! D27 D(6,8,14,15) -70.7758 -DE/DX = 0.0 ! ! D28 D(6,8,14,16) 175.017 -DE/DX = 0.0 ! ! D29 D(9,8,14,11) -69.7259 -DE/DX = 0.0 ! ! D30 D(9,8,14,15) 167.4213 -DE/DX = 0.0 ! ! D31 D(9,8,14,16) 53.2142 -DE/DX = 0.0 ! ! D32 D(10,8,14,11) 176.9315 -DE/DX = 0.0 ! ! D33 D(10,8,14,15) 54.0787 -DE/DX = 0.0 ! ! D34 D(10,8,14,16) -60.1284 -DE/DX = 0.0 ! ! D35 D(1,11,14,8) -0.007 -DE/DX = 0.0 ! ! D36 D(1,11,14,15) 102.4505 -DE/DX = 0.0 ! ! D37 D(1,11,14,16) -102.0237 -DE/DX = 0.0 ! ! D38 D(12,11,14,8) 101.9983 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) -155.5442 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) -0.0184 -DE/DX = 0.0 ! ! D41 D(13,11,14,8) -102.4746 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) -0.0172 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) 155.5087 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.377707 1.408260 0.520517 2 1 0 -0.038173 1.040713 1.483884 3 1 0 -0.273339 2.479325 0.408847 4 6 0 -1.271350 0.697549 -0.254113 5 1 0 -1.877802 1.210726 -0.999929 6 6 0 -1.262327 -0.713496 -0.253612 7 1 0 -1.862084 -1.234896 -0.999141 8 6 0 -0.359722 -1.412181 0.521553 9 1 0 -0.024840 -1.039599 1.484616 10 1 0 -0.241780 -2.481925 0.410745 11 6 0 1.445496 0.700146 -0.283764 12 1 0 1.986300 1.259953 0.468954 13 1 0 1.257867 1.250922 -1.197578 14 6 0 1.454256 -0.681569 -0.283364 15 1 0 1.273357 -1.235224 -1.196798 16 1 0 2.002358 -1.234021 0.469508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085565 0.000000 3 H 1.081916 1.811246 0.000000 4 C 1.379768 2.158500 2.147153 0.000000 5 H 2.145008 3.095557 2.483605 1.089669 0.000000 6 C 2.425629 2.755847 3.407499 1.411073 2.153701 7 H 3.391019 3.830204 4.278081 2.153689 2.445673 8 C 2.820499 2.654461 3.894096 2.425631 3.391035 9 H 2.654433 2.080355 3.688069 2.755839 3.830196 10 H 3.894107 3.688098 4.961351 3.407507 4.278113 11 C 2.114797 2.332776 2.568965 2.717010 3.437717 12 H 2.369216 2.275223 2.568355 3.383993 4.134166 13 H 2.377332 2.985657 2.536566 2.755593 3.142150 14 C 2.893044 2.883881 3.668105 3.054792 3.898316 15 H 3.558538 3.753139 4.332232 3.331636 3.993899 16 H 3.556538 3.219805 4.355619 3.869336 4.815774 6 7 8 9 10 6 C 0.000000 7 H 1.089670 0.000000 8 C 1.379760 2.145001 0.000000 9 H 2.158507 3.095586 1.085566 0.000000 10 H 2.147144 2.483595 1.081916 1.811234 0.000000 11 C 3.054766 3.898235 2.892970 2.883707 3.668081 12 H 3.869131 4.815561 3.556246 3.219346 4.355385 13 H 3.331874 3.994091 3.558669 3.753130 4.332412 14 C 2.716934 3.437531 2.114759 2.332737 2.568970 15 H 2.755266 3.141664 2.377181 2.985559 2.536552 16 H 3.384083 4.134107 2.369361 2.275472 2.568438 11 12 13 14 15 11 C 0.000000 12 H 1.082791 0.000000 13 H 1.083336 1.818797 0.000000 14 C 1.381743 2.149084 2.146830 0.000000 15 H 2.146839 3.083654 2.486194 1.083337 0.000000 16 H 2.149073 2.494026 3.083567 1.082790 1.818796 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.379931 1.410203 0.509670 2 1 0 -0.064300 1.040234 1.480211 3 1 0 -0.266492 2.480642 0.400880 4 6 0 -1.260389 0.705290 -0.285095 5 1 0 -1.846834 1.222460 -1.044039 6 6 0 -1.260076 -0.705783 -0.285076 7 1 0 -1.846212 -1.223213 -1.044083 8 6 0 -0.379359 -1.410295 0.509742 9 1 0 -0.063809 -1.040121 1.480233 10 1 0 -0.265563 -2.480709 0.401082 11 6 0 1.456405 0.691126 -0.253980 12 1 0 1.983679 1.247324 0.510914 13 1 0 1.292660 1.243367 -1.171495 14 6 0 1.456638 -0.690617 -0.254053 15 1 0 1.292804 -1.242828 -1.171572 16 1 0 1.984348 -1.246702 0.510620 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992460 3.8660716 2.4556141 ********************************************************************** 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 -- -1.05767 -0.95268 -0.92621 -0.80597 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51235 Alpha occ. eigenvalues -- -0.50175 -0.46228 -0.46105 -0.44023 -0.42925 Alpha occ. eigenvalues -- -0.32754 -0.32534 Alpha virt. eigenvalues -- 0.01731 0.03067 0.09826 0.18495 0.19365 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24462 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05767 -0.95268 -0.92621 -0.80597 -0.75184 1 1 C 1S 0.34934 -0.08932 0.47059 0.36868 -0.04135 2 1PX -0.04146 0.11782 -0.05603 0.05846 0.16477 3 1PY -0.09847 0.03984 0.01111 0.08495 0.02310 4 1PZ -0.05784 0.03547 -0.05756 0.12102 0.05069 5 2 H 1S 0.16153 -0.00775 0.17525 0.23629 0.03397 6 3 H 1S 0.12144 -0.01629 0.22680 0.21652 0.00734 7 4 C 1S 0.42078 -0.30403 0.28783 -0.26961 -0.18317 8 1PX 0.08919 0.01584 0.08307 0.14986 0.01605 9 1PY -0.06851 0.06943 0.20468 0.20398 -0.12115 10 1PZ 0.05900 -0.01162 0.06470 0.17737 -0.00871 11 5 H 1S 0.13872 -0.12363 0.13519 -0.18305 -0.11910 12 6 C 1S 0.42080 -0.30399 -0.28785 -0.26960 0.18320 13 1PX 0.08916 0.01588 -0.08315 0.14994 -0.01602 14 1PY 0.06854 -0.06945 0.20464 -0.20392 -0.12112 15 1PZ 0.05900 -0.01161 -0.06470 0.17739 0.00870 16 7 H 1S 0.13873 -0.12361 -0.13519 -0.18305 0.11911 17 8 C 1S 0.34937 -0.08927 -0.47058 0.36869 0.04131 18 1PX -0.04149 0.11784 0.05604 0.05848 -0.16478 19 1PY 0.09846 -0.03979 0.01114 -0.08492 0.02305 20 1PZ -0.05785 0.03547 0.05757 0.12103 -0.05068 21 9 H 1S 0.16154 -0.00773 -0.17523 0.23629 -0.03398 22 10 H 1S 0.12145 -0.01627 -0.22680 0.21652 -0.00736 23 11 C 1S 0.27701 0.50619 0.11938 -0.12800 0.40901 24 1PX -0.04592 0.04486 -0.03283 -0.05739 0.03689 25 1PY -0.06286 -0.14402 0.08514 0.08315 0.27845 26 1PZ 0.01255 -0.00511 0.01093 0.06220 -0.00317 27 12 H 1S 0.11320 0.21068 0.07934 -0.01902 0.28972 28 13 H 1S 0.11891 0.19664 0.08208 -0.05941 0.27195 29 14 C 1S 0.27702 0.50620 -0.11931 -0.12803 -0.40900 30 1PX -0.04594 0.04481 0.03281 -0.05736 -0.03698 31 1PY 0.06284 0.14403 0.08517 -0.08315 0.27844 32 1PZ 0.01256 -0.00509 -0.01092 0.06219 0.00321 33 15 H 1S 0.11893 0.19663 -0.08206 -0.05942 -0.27195 34 16 H 1S 0.11319 0.21069 -0.07930 -0.01907 -0.28971 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51235 1 1 C 1S -0.23981 -0.06010 -0.00922 -0.00422 -0.02878 2 1PX -0.14988 0.01558 0.08308 0.24093 -0.00968 3 1PY -0.11924 -0.34622 0.09872 0.04822 -0.04907 4 1PZ -0.25299 0.15536 0.15885 0.30682 -0.14784 5 2 H 1S -0.24390 0.14806 0.10465 0.23686 -0.10525 6 3 H 1S -0.18745 -0.26313 0.05770 0.03527 -0.03392 7 4 C 1S 0.28061 -0.00140 0.02504 -0.01990 0.01978 8 1PX -0.07052 0.13035 -0.20764 -0.18644 0.14030 9 1PY 0.16660 -0.29721 -0.03808 -0.28614 -0.05528 10 1PZ -0.11738 0.23165 -0.13226 -0.16012 0.07077 11 5 H 1S 0.25961 -0.24395 0.13827 0.04723 -0.10221 12 6 C 1S -0.28060 -0.00137 0.02506 -0.01991 0.01976 13 1PX 0.07042 0.13020 -0.20766 -0.18655 0.14026 14 1PY 0.16667 0.29726 0.03797 0.28606 0.05535 15 1PZ 0.11741 0.23163 -0.13228 -0.16015 0.07076 16 7 H 1S -0.25962 -0.24392 0.13829 0.04723 -0.10221 17 8 C 1S 0.23980 -0.06013 -0.00923 -0.00422 -0.02877 18 1PX 0.14992 0.01544 0.08311 0.24096 -0.00969 19 1PY -0.11913 0.34626 -0.09869 -0.04813 0.04897 20 1PZ 0.25304 0.15530 0.15882 0.30682 -0.14785 21 9 H 1S 0.24393 0.14804 0.10463 0.23686 -0.10527 22 10 H 1S 0.18743 -0.26315 0.05771 0.03529 -0.03385 23 11 C 1S 0.14380 -0.01037 -0.00305 -0.02075 -0.02207 24 1PX 0.03183 -0.00561 0.20019 -0.10991 0.11555 25 1PY 0.09365 -0.09571 0.04466 0.19071 0.56144 26 1PZ -0.04968 0.13625 0.42619 -0.22199 0.02990 27 12 H 1S 0.07766 0.02115 0.28216 -0.07458 0.25520 28 13 H 1S 0.12471 -0.11913 -0.24210 0.19869 0.17010 29 14 C 1S -0.14379 -0.01034 -0.00302 -0.02074 -0.02208 30 1PX -0.03183 -0.00562 0.20027 -0.10989 0.11575 31 1PY 0.09367 0.09567 -0.04466 -0.19073 -0.56140 32 1PZ 0.04974 0.13624 0.42616 -0.22201 0.02984 33 15 H 1S -0.12475 -0.11909 -0.24209 0.19872 0.17008 34 16 H 1S -0.07766 0.02116 0.28217 -0.07460 0.25521 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46228 -0.46105 -0.44023 -0.42925 1 1 C 1S -0.05075 0.00693 -0.05270 -0.00572 -0.01050 2 1PX 0.08739 0.31304 0.11320 0.07420 0.10625 3 1PY 0.48472 0.04643 -0.01159 -0.32983 -0.05711 4 1PZ -0.11761 -0.22582 0.29516 0.03710 0.23669 5 2 H 1S -0.18669 -0.09095 0.20068 0.15831 0.18460 6 3 H 1S 0.34734 0.08487 -0.05406 -0.26962 -0.06272 7 4 C 1S -0.06365 -0.02294 0.06561 -0.04699 0.02025 8 1PX -0.14282 0.28426 -0.25176 0.04239 -0.14700 9 1PY 0.00400 -0.18468 0.02583 0.38709 -0.00526 10 1PZ -0.20135 -0.27656 -0.20612 -0.19828 -0.13785 11 5 H 1S 0.12697 -0.05401 0.27277 0.22230 0.16205 12 6 C 1S 0.06365 -0.02320 -0.06554 -0.04693 -0.02033 13 1PX 0.14283 0.28504 0.25059 0.04226 0.14737 14 1PY 0.00412 0.18491 0.02497 -0.38707 -0.00551 15 1PZ 0.20134 -0.27588 0.20715 -0.19859 0.13729 16 7 H 1S -0.12699 -0.05492 -0.27242 0.22267 -0.16181 17 8 C 1S 0.05075 0.00713 0.05265 -0.00575 0.01052 18 1PX -0.08752 0.31272 -0.11441 0.07434 -0.10581 19 1PY 0.48468 -0.04637 -0.01130 0.32998 -0.05675 20 1PZ 0.11754 -0.22676 -0.29426 0.03753 -0.23683 21 9 H 1S 0.18667 -0.09158 -0.20026 0.15868 -0.18444 22 10 H 1S -0.34733 0.08506 0.05356 -0.26975 0.06243 23 11 C 1S -0.02235 -0.01005 -0.00107 -0.00358 -0.00035 24 1PX -0.00025 -0.30289 0.11967 -0.16839 -0.15875 25 1PY -0.00348 -0.03431 -0.00172 0.10859 -0.00095 26 1PZ -0.04544 0.19025 0.26951 0.04946 -0.37566 27 12 H 1S -0.03493 -0.02446 0.20551 0.00897 -0.28240 28 13 H 1S 0.02448 -0.09225 -0.19962 0.03118 0.27939 29 14 C 1S 0.02234 -0.01005 0.00112 -0.00358 0.00032 30 1PX 0.00026 -0.30350 -0.11869 -0.16850 0.15836 31 1PY -0.00357 0.03419 -0.00194 -0.10864 -0.00100 32 1PZ 0.04547 0.18889 -0.27018 0.04915 0.37583 33 15 H 1S -0.02447 -0.09119 0.20001 0.03143 -0.27945 34 16 H 1S 0.03497 -0.02556 -0.20540 0.00870 0.28236 16 17 18 19 20 O O V V V Eigenvalues -- -0.32754 -0.32534 0.01731 0.03067 0.09826 1 1 C 1S 0.05753 0.04446 0.08129 0.01820 0.04925 2 1PX 0.46804 0.03524 0.47985 -0.03025 0.34796 3 1PY -0.15996 -0.03825 -0.14458 -0.00642 -0.09812 4 1PZ -0.26443 0.04253 -0.28367 0.02155 -0.17991 5 2 H 1S 0.00663 0.09707 -0.01203 0.07276 -0.01735 6 3 H 1S -0.04132 -0.00874 -0.00709 0.00185 0.02128 7 4 C 1S 0.00049 -0.00635 0.00424 -0.01675 0.05364 8 1PX 0.20660 0.34171 -0.22891 0.34357 -0.30367 9 1PY -0.03520 -0.02172 0.04727 -0.00920 0.00282 10 1PZ -0.25419 -0.29665 0.20908 -0.29252 0.29858 11 5 H 1S 0.05374 0.00666 0.03356 0.01095 -0.00097 12 6 C 1S -0.00049 -0.00637 0.00424 0.01676 -0.05365 13 1PX -0.20657 0.34175 -0.22890 -0.34358 0.30371 14 1PY -0.03533 0.02187 -0.04738 -0.00934 0.00295 15 1PZ 0.25413 -0.29663 0.20906 0.29249 -0.29856 16 7 H 1S -0.05372 0.00665 0.03355 -0.01097 0.00101 17 8 C 1S -0.05753 0.04448 0.08129 -0.01820 -0.04927 18 1PX -0.46797 0.03525 0.47977 0.03023 -0.34795 19 1PY -0.16006 0.03829 0.14471 -0.00641 -0.09823 20 1PZ 0.26446 0.04250 -0.28368 -0.02155 0.17996 21 9 H 1S -0.00661 0.09706 -0.01202 -0.07275 0.01732 22 10 H 1S 0.04130 -0.00873 -0.00711 -0.00186 -0.02126 23 11 C 1S -0.02558 -0.07510 -0.04535 -0.07009 -0.05846 24 1PX -0.21791 0.47740 0.21411 0.48722 0.34848 25 1PY -0.02276 -0.09989 -0.04210 -0.07017 -0.05623 26 1PZ 0.10894 -0.18574 -0.09083 -0.19699 -0.14643 27 12 H 1S -0.05215 -0.01005 -0.04853 0.04302 -0.00082 28 13 H 1S -0.07568 -0.02354 -0.04275 0.03130 0.00196 29 14 C 1S 0.02558 -0.07511 -0.04534 0.07010 0.05846 30 1PX 0.21790 0.47727 0.21403 -0.48716 -0.34843 31 1PY -0.02267 0.10008 0.04218 -0.07037 -0.05636 32 1PZ -0.10900 -0.18591 -0.09086 0.19710 0.14654 33 15 H 1S 0.07567 -0.02347 -0.04274 -0.03124 -0.00191 34 16 H 1S 0.05217 -0.01013 -0.04855 -0.04308 0.00077 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19365 0.20970 0.21010 0.21629 1 1 C 1S -0.03958 -0.14399 0.02925 -0.01864 -0.14554 2 1PX 0.13001 0.22017 -0.00109 0.00918 0.10939 3 1PY 0.22596 0.08925 0.00188 0.03994 0.40404 4 1PZ 0.02707 0.31191 0.00555 -0.01829 -0.07977 5 2 H 1S 0.07517 -0.20592 -0.01961 0.03859 0.28602 6 3 H 1S -0.24690 0.04562 -0.02655 -0.02822 -0.29811 7 4 C 1S -0.14338 0.07214 0.00619 0.02410 0.24213 8 1PX 0.05705 0.29670 0.00662 0.00117 0.07240 9 1PY 0.56925 0.06226 -0.03703 0.01716 0.15075 10 1PZ 0.04740 0.29513 -0.00636 0.00457 0.06984 11 5 H 1S -0.11075 0.31077 0.01454 -0.02075 -0.16606 12 6 C 1S 0.14339 0.07211 -0.00625 0.02403 0.24185 13 1PX -0.05723 0.29669 -0.00662 0.00116 0.07225 14 1PY 0.56921 -0.06226 -0.03699 -0.01727 -0.15066 15 1PZ -0.04734 0.29519 0.00633 0.00456 0.06967 16 7 H 1S 0.11083 0.31075 -0.01450 -0.02076 -0.16604 17 8 C 1S 0.03956 -0.14400 -0.02919 -0.01866 -0.14537 18 1PX -0.13003 0.22026 0.00106 0.00917 0.10931 19 1PY 0.22591 -0.08919 0.00199 -0.03993 -0.40397 20 1PZ -0.02702 0.31191 -0.00550 -0.01828 -0.08002 21 9 H 1S -0.07524 -0.20591 0.01950 0.03859 0.28620 22 10 H 1S 0.24693 0.04555 0.02662 -0.02818 -0.29822 23 11 C 1S -0.01088 0.00310 -0.20509 -0.02516 -0.01625 24 1PX 0.00022 -0.01142 0.06821 -0.17203 0.00045 25 1PY 0.02358 0.00187 0.62753 -0.02063 -0.01620 26 1PZ -0.00049 -0.00454 -0.02560 -0.39938 0.04764 27 12 H 1S -0.00906 0.00538 -0.16593 0.41224 -0.02789 28 13 H 1S -0.00329 -0.00748 -0.16633 -0.36592 0.06331 29 14 C 1S 0.01088 0.00310 0.20514 -0.02466 -0.01621 30 1PX -0.00023 -0.01142 -0.06804 -0.17236 0.00049 31 1PY 0.02358 -0.00186 0.62745 0.02198 0.01624 32 1PZ 0.00048 -0.00454 0.02655 -0.39924 0.04767 33 15 H 1S 0.00327 -0.00748 0.16713 -0.36559 0.06333 34 16 H 1S 0.00908 0.00538 0.16503 0.41257 -0.02791 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22901 0.23496 0.23825 1 1 C 1S 0.21327 -0.16692 0.39964 -0.00824 0.18653 2 1PX -0.23195 -0.01935 0.04587 0.01077 0.05082 3 1PY -0.03854 0.11577 0.14274 -0.01527 0.36976 4 1PZ -0.34147 -0.15114 0.14482 -0.01116 -0.00773 5 2 H 1S 0.20164 0.31412 -0.32116 -0.00309 -0.02467 6 3 H 1S -0.14869 -0.00131 -0.38447 0.00001 -0.43418 7 4 C 1S -0.35209 0.34032 -0.00616 -0.07373 0.15155 8 1PX -0.24860 -0.13163 -0.05833 0.04257 0.07871 9 1PY -0.03121 -0.05533 -0.03314 -0.00481 -0.28441 10 1PZ -0.17389 -0.15560 -0.08056 0.07039 0.10160 11 5 H 1S 0.04813 -0.39980 -0.05191 0.11425 0.11014 12 6 C 1S 0.35228 -0.34032 -0.00621 0.07373 -0.15143 13 1PX 0.24868 0.13164 -0.05829 -0.04258 -0.07860 14 1PY -0.03121 -0.05527 0.03309 -0.00483 -0.28454 15 1PZ 0.17398 0.15564 -0.08052 -0.07042 -0.10164 16 7 H 1S -0.04824 0.39981 -0.05183 -0.11427 -0.11029 17 8 C 1S -0.21340 0.16686 0.39963 0.00829 -0.18659 18 1PX 0.23206 0.01931 0.04593 -0.01077 -0.05090 19 1PY -0.03877 0.11580 -0.14268 -0.01527 0.36981 20 1PZ 0.34138 0.15110 0.14486 0.01120 0.00778 21 9 H 1S -0.20137 -0.31407 -0.32119 0.00302 0.02462 22 10 H 1S 0.14844 0.00135 -0.38444 -0.00004 0.43428 23 11 C 1S 0.00711 -0.08900 0.09923 -0.47077 0.02692 24 1PX 0.01918 -0.03848 0.02249 -0.13195 -0.00492 25 1PY -0.00768 0.02380 0.06790 0.03111 -0.04026 26 1PZ -0.00274 -0.01449 -0.01955 -0.06236 -0.02907 27 12 H 1S -0.00309 0.07163 -0.07825 0.40769 0.02309 28 13 H 1S -0.00436 0.03599 -0.10351 0.25297 -0.01889 29 14 C 1S -0.00713 0.08899 0.09915 0.47082 -0.02689 30 1PX -0.01918 0.03849 0.02249 0.13197 0.00494 31 1PY -0.00767 0.02382 -0.06791 0.03111 -0.04028 32 1PZ 0.00276 0.01454 -0.01956 0.06234 0.02907 33 15 H 1S 0.00440 -0.03593 -0.10347 -0.25301 0.01887 34 16 H 1S 0.00309 -0.07167 -0.07820 -0.40777 -0.02312 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24446 0.24462 0.24928 1 1 C 1S 0.09248 -0.00057 0.10170 0.31168 2 1PX -0.12665 0.00493 0.04616 0.02349 3 1PY 0.14328 0.02429 -0.01142 -0.08961 4 1PZ -0.22868 -0.01008 0.05698 0.17358 5 2 H 1S 0.17194 0.01519 -0.12844 -0.38437 6 3 H 1S -0.19929 -0.02472 -0.06149 -0.10422 7 4 C 1S -0.29818 0.01273 0.01749 0.06274 8 1PX 0.06819 0.01009 -0.03859 -0.19802 9 1PY -0.24350 -0.02359 0.01510 0.05200 10 1PZ 0.12821 0.01384 -0.02873 -0.26125 11 5 H 1S 0.39643 0.01064 -0.05138 -0.28373 12 6 C 1S -0.29824 -0.01252 0.01766 -0.06274 13 1PX 0.06800 -0.01056 -0.03846 0.19799 14 1PY 0.24343 -0.02377 -0.01483 0.05210 15 1PZ 0.12815 -0.01419 -0.02856 0.26127 16 7 H 1S 0.39636 -0.01127 -0.05127 0.28374 17 8 C 1S 0.09243 0.00187 0.10168 -0.31170 18 1PX -0.12664 -0.00435 0.04623 -0.02347 19 1PY -0.14320 0.02439 0.01115 -0.08964 20 1PZ -0.22868 0.01077 0.05685 -0.17358 21 9 H 1S 0.17196 -0.01679 -0.12824 0.38439 22 10 H 1S -0.19913 0.02390 -0.06178 0.10423 23 11 C 1S -0.04507 -0.10989 -0.35855 -0.06479 24 1PX -0.00378 0.16366 -0.05325 0.01038 25 1PY -0.03320 0.00363 -0.27299 -0.01619 26 1PZ 0.00742 0.45147 0.04461 -0.00108 27 12 H 1S 0.04085 -0.26898 0.33316 0.05593 28 13 H 1S 0.04559 0.42867 0.37154 0.05673 29 14 C 1S -0.04506 0.10535 -0.35987 0.06478 30 1PX -0.00376 -0.16442 -0.05124 -0.01039 31 1PY 0.03319 0.00708 0.27289 -0.01619 32 1PZ 0.00748 -0.45082 0.05036 0.00107 33 15 H 1S 0.04562 -0.42393 0.37690 -0.05674 34 16 H 1S 0.04080 0.27317 0.32970 -0.05590 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12398 2 1PX 0.03119 0.98520 3 1PY 0.03050 -0.00296 1.08813 4 1PZ 0.03544 0.02439 -0.04793 1.07115 5 2 H 1S 0.55216 0.24688 -0.30649 0.70770 0.85079 6 3 H 1S 0.55288 0.07261 0.80674 -0.10559 -0.00634 7 4 C 1S 0.29853 -0.33394 -0.25618 -0.27037 0.00167 8 1PX 0.36405 0.19653 -0.34407 -0.51658 -0.02993 9 1PY 0.23893 -0.30654 -0.06667 -0.18090 -0.00607 10 1PZ 0.25173 -0.62768 -0.12783 0.07693 0.00069 11 5 H 1S -0.01270 0.01418 0.00702 0.02012 0.07758 12 6 C 1S -0.00276 0.00241 0.01311 -0.00890 -0.01653 13 1PX 0.00709 0.00221 -0.01876 0.01477 0.03882 14 1PY -0.00748 0.02565 0.01553 0.00070 -0.01708 15 1PZ -0.01580 0.02079 0.00114 -0.01489 -0.03440 16 7 H 1S 0.03982 -0.05911 -0.02669 -0.02001 0.00759 17 8 C 1S -0.03375 -0.04139 0.02945 0.01850 0.00452 18 1PX -0.04138 -0.22932 0.07219 0.12796 0.00086 19 1PY -0.02946 -0.07226 0.02695 0.04458 0.01641 20 1PZ 0.01850 0.12798 -0.04456 -0.11511 0.00242 21 9 H 1S 0.00452 0.00086 -0.01641 0.00242 0.04884 22 10 H 1S 0.01343 0.01322 -0.00996 -0.00218 0.00060 23 11 C 1S 0.01372 0.10897 -0.04822 -0.06668 0.00531 24 1PX -0.13451 -0.39979 0.14897 0.22196 -0.02225 25 1PY 0.01940 0.08570 -0.01728 -0.04986 -0.00136 26 1PZ 0.04802 0.17375 -0.05791 -0.09424 0.01236 27 12 H 1S -0.00043 0.02491 -0.00039 -0.01253 0.00610 28 13 H 1S 0.00667 0.01390 -0.00271 -0.01080 0.00104 29 14 C 1S -0.00427 0.00869 0.00408 -0.01255 -0.00851 30 1PX 0.03244 0.00867 -0.00738 0.01817 0.05384 31 1PY 0.00092 -0.02250 0.01017 0.01456 0.00735 32 1PZ -0.01398 -0.00304 0.00282 -0.00980 -0.01925 33 15 H 1S 0.00881 0.03339 -0.01340 -0.01841 0.00253 34 16 H 1S 0.00897 0.03441 -0.01417 -0.02080 0.00585 6 7 8 9 10 6 3 H 1S 0.86534 7 4 C 1S -0.01343 1.10056 8 1PX -0.01604 -0.05278 1.00957 9 1PY -0.00252 0.02898 -0.02692 0.99308 10 1PZ -0.00266 -0.03462 0.00524 -0.02304 1.05070 11 5 H 1S -0.01991 0.56720 -0.42567 0.37997 -0.56407 12 6 C 1S 0.04892 0.28491 -0.01646 -0.48757 0.03088 13 1PX -0.00310 -0.01667 0.36973 0.01381 -0.24243 14 1PY 0.06705 0.48757 -0.01337 -0.64803 0.01649 15 1PZ 0.00971 0.03086 -0.24239 -0.01657 0.31149 16 7 H 1S -0.01274 -0.01954 0.00765 0.01995 -0.01000 17 8 C 1S 0.01343 -0.00276 0.00708 0.00748 -0.01580 18 1PX 0.01322 0.00241 0.00221 -0.02565 0.02079 19 1PY 0.00996 -0.01311 0.01875 0.01553 -0.00113 20 1PZ -0.00218 -0.00890 0.01477 -0.00069 -0.01488 21 9 H 1S 0.00060 -0.01653 0.03880 0.01710 -0.03439 22 10 H 1S 0.00219 0.04892 -0.00306 -0.06705 0.00971 23 11 C 1S -0.00498 -0.00181 -0.02102 0.00428 0.02367 24 1PX 0.00256 0.00221 -0.00767 -0.00049 0.01320 25 1PY 0.00106 -0.00068 -0.02388 0.00598 0.02096 26 1PZ -0.00025 0.00571 -0.00272 0.00784 0.00324 27 12 H 1S 0.00681 0.00801 -0.03160 0.00794 0.03352 28 13 H 1S 0.00619 0.00072 -0.02824 0.00428 0.02080 29 14 C 1S 0.00903 -0.00625 -0.03932 0.00578 0.02948 30 1PX 0.00543 0.01330 0.21612 -0.02314 -0.17254 31 1PY 0.01366 0.00012 0.02935 -0.00578 -0.02466 32 1PZ -0.00214 -0.00548 -0.08630 0.01107 0.06743 33 15 H 1S -0.00233 0.00161 0.00247 0.00098 -0.00103 34 16 H 1S -0.00197 0.00204 0.00865 -0.00212 -0.00719 11 12 13 14 15 11 5 H 1S 0.86250 12 6 C 1S -0.01954 1.10056 13 1PX 0.00765 -0.05277 1.00955 14 1PY -0.01994 -0.02900 0.02693 0.99310 15 1PZ -0.00999 -0.03461 0.00523 0.02305 1.05070 16 7 H 1S -0.01510 0.56720 -0.42547 -0.38017 -0.56409 17 8 C 1S 0.03982 0.29854 0.36415 -0.23876 0.25175 18 1PX -0.05911 -0.33404 0.19630 0.30664 -0.62771 19 1PY 0.02667 0.25604 0.34412 -0.06639 0.12763 20 1PZ -0.02002 -0.27038 -0.51670 0.18068 0.07690 21 9 H 1S 0.00759 0.00167 -0.02993 0.00606 0.00069 22 10 H 1S -0.01274 -0.01343 -0.01605 0.00252 -0.00266 23 11 C 1S 0.00421 -0.00625 -0.03931 -0.00579 0.02947 24 1PX -0.02530 0.01331 0.21616 0.02324 -0.17255 25 1PY 0.00142 -0.00012 -0.02926 -0.00578 0.02458 26 1PZ 0.00860 -0.00548 -0.08625 -0.01110 0.06739 27 12 H 1S 0.00015 0.00203 0.00864 0.00212 -0.00718 28 13 H 1S 0.00669 0.00161 0.00247 -0.00098 -0.00104 29 14 C 1S 0.00346 -0.00182 -0.02102 -0.00429 0.02367 30 1PX -0.00330 0.00221 -0.00769 0.00048 0.01322 31 1PY -0.00007 0.00068 0.02388 0.00599 -0.02096 32 1PZ 0.00161 0.00571 -0.00272 -0.00784 0.00324 33 15 H 1S 0.00308 0.00072 -0.02822 -0.00429 0.02077 34 16 H 1S 0.00247 0.00801 -0.03161 -0.00795 0.03353 16 17 18 19 20 16 7 H 1S 0.86250 17 8 C 1S -0.01270 1.12397 18 1PX 0.01419 0.03120 0.98519 19 1PY -0.00701 -0.03048 0.00291 1.08814 20 1PZ 0.02011 0.03544 0.02437 0.04794 1.07115 21 9 H 1S 0.07759 0.55215 0.24678 0.30664 0.70767 22 10 H 1S -0.01991 0.55288 0.07290 -0.80673 -0.10551 23 11 C 1S 0.00346 -0.00427 0.00869 -0.00408 -0.01255 24 1PX -0.00330 0.03245 0.00865 0.00738 0.01818 25 1PY 0.00007 -0.00091 0.02250 0.01018 -0.01455 26 1PZ 0.00160 -0.01398 -0.00304 -0.00282 -0.00979 27 12 H 1S 0.00247 0.00896 0.03437 0.01417 -0.02079 28 13 H 1S 0.00308 0.00882 0.03341 0.01342 -0.01842 29 14 C 1S 0.00421 0.01372 0.10896 0.04825 -0.06668 30 1PX -0.02530 -0.13449 -0.39966 -0.14906 0.22195 31 1PY -0.00143 -0.01945 -0.08584 -0.01736 0.04994 32 1PZ 0.00861 0.04805 0.17383 0.05799 -0.09430 33 15 H 1S 0.00670 0.00667 0.01390 0.00272 -0.01081 34 16 H 1S 0.00014 -0.00044 0.02489 0.00040 -0.01253 21 22 23 24 25 21 9 H 1S 0.85079 22 10 H 1S -0.00634 0.86534 23 11 C 1S -0.00851 0.00903 1.11901 24 1PX 0.05384 0.00544 0.01111 1.02285 25 1PY -0.00733 -0.01366 0.05838 0.00965 1.02276 26 1PZ -0.01924 -0.00214 -0.00607 0.03902 -0.00815 27 12 H 1S 0.00585 -0.00197 0.55474 0.38369 0.39866 28 13 H 1S 0.00253 -0.00233 0.55445 -0.14441 0.39652 29 14 C 1S 0.00532 -0.00498 0.30558 -0.07387 -0.49434 30 1PX -0.02225 0.00256 -0.07403 0.66172 -0.05154 31 1PY 0.00135 -0.00105 0.49432 0.05201 -0.64641 32 1PZ 0.01236 -0.00025 0.03032 -0.22483 0.02000 33 15 H 1S 0.00105 0.00619 -0.00744 0.01683 0.01203 34 16 H 1S 0.00609 0.00681 -0.00971 0.01902 0.01501 26 27 28 29 30 26 1PZ 1.11571 27 12 H 1S 0.59522 0.86255 28 13 H 1S -0.69510 -0.01059 0.85614 29 14 C 1S 0.03026 -0.00971 -0.00745 1.11901 30 1PX -0.22469 0.01900 0.01685 0.01113 1.02284 31 1PY -0.02015 -0.01501 -0.01202 -0.05838 -0.00965 32 1PZ 0.19355 -0.01896 0.00264 -0.00608 0.03901 33 15 H 1S 0.00265 0.07693 -0.02617 0.55444 -0.14442 34 16 H 1S -0.01896 -0.02605 0.07692 0.55475 0.38395 31 32 33 34 31 1PY 1.02276 32 1PZ 0.00815 1.11573 33 15 H 1S -0.39649 -0.69513 0.85614 34 16 H 1S -0.39860 0.59509 -0.01059 0.86255 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12398 2 1PX 0.00000 0.98520 3 1PY 0.00000 0.00000 1.08813 4 1PZ 0.00000 0.00000 0.00000 1.07115 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85079 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.86534 7 4 C 1S 0.00000 1.10056 8 1PX 0.00000 0.00000 1.00957 9 1PY 0.00000 0.00000 0.00000 0.99308 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.05070 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.86250 12 6 C 1S 0.00000 1.10056 13 1PX 0.00000 0.00000 1.00955 14 1PY 0.00000 0.00000 0.00000 0.99310 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.05070 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 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 7 H 1S 0.86250 17 8 C 1S 0.00000 1.12397 18 1PX 0.00000 0.00000 0.98519 19 1PY 0.00000 0.00000 0.00000 1.08814 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.07115 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 0.85079 22 10 H 1S 0.00000 0.86534 23 11 C 1S 0.00000 0.00000 1.11901 24 1PX 0.00000 0.00000 0.00000 1.02285 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02276 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 1.11571 27 12 H 1S 0.00000 0.86255 28 13 H 1S 0.00000 0.00000 0.85614 29 14 C 1S 0.00000 0.00000 0.00000 1.11901 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02284 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 1.02276 32 1PZ 0.00000 1.11573 33 15 H 1S 0.00000 0.00000 0.85614 34 16 H 1S 0.00000 0.00000 0.00000 0.86255 Gross orbital populations: 1 1 1 C 1S 1.12398 2 1PX 0.98520 3 1PY 1.08813 4 1PZ 1.07115 5 2 H 1S 0.85079 6 3 H 1S 0.86534 7 4 C 1S 1.10056 8 1PX 1.00957 9 1PY 0.99308 10 1PZ 1.05070 11 5 H 1S 0.86250 12 6 C 1S 1.10056 13 1PX 1.00955 14 1PY 0.99310 15 1PZ 1.05070 16 7 H 1S 0.86250 17 8 C 1S 1.12397 18 1PX 0.98519 19 1PY 1.08814 20 1PZ 1.07115 21 9 H 1S 0.85079 22 10 H 1S 0.86534 23 11 C 1S 1.11901 24 1PX 1.02285 25 1PY 1.02276 26 1PZ 1.11571 27 12 H 1S 0.86255 28 13 H 1S 0.85614 29 14 C 1S 1.11901 30 1PX 1.02284 31 1PY 1.02276 32 1PZ 1.11573 33 15 H 1S 0.85614 34 16 H 1S 0.86255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268454 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.850793 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865338 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153902 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862496 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153907 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862495 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268450 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850792 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865339 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280333 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862549 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 C 0.000000 0.000000 0.000000 0.000000 7 H 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 0.856139 0.000000 0.000000 0.000000 14 C 0.000000 4.280328 0.000000 0.000000 15 H 0.000000 0.000000 0.856138 0.000000 16 H 0.000000 0.000000 0.000000 0.862546 Mulliken charges: 1 1 C -0.268454 2 H 0.149207 3 H 0.134662 4 C -0.153902 5 H 0.137504 6 C -0.153907 7 H 0.137505 8 C -0.268450 9 H 0.149208 10 H 0.134661 11 C -0.280333 12 H 0.137451 13 H 0.143861 14 C -0.280328 15 H 0.143862 16 H 0.137454 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015415 4 C -0.016398 6 C -0.016403 8 C 0.015419 11 C 0.000979 14 C 0.000988 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5313 Y= 0.0001 Z= 0.1479 Tot= 0.5515 N-N= 1.440469658709D+02 E-N=-2.461438328037D+02 KE=-2.102708067891D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057668 -1.075211 2 O -0.952676 -0.971440 3 O -0.926213 -0.941255 4 O -0.805970 -0.818329 5 O -0.751842 -0.777568 6 O -0.656492 -0.680200 7 O -0.619264 -0.613090 8 O -0.588264 -0.586497 9 O -0.530479 -0.499586 10 O -0.512346 -0.489805 11 O -0.501745 -0.505147 12 O -0.462283 -0.453815 13 O -0.461047 -0.480591 14 O -0.440227 -0.447714 15 O -0.429249 -0.457705 16 O -0.327545 -0.360854 17 O -0.325338 -0.354733 18 V 0.017313 -0.260075 19 V 0.030670 -0.254560 20 V 0.098260 -0.218326 21 V 0.184949 -0.168036 22 V 0.193655 -0.188141 23 V 0.209700 -0.151707 24 V 0.210100 -0.237064 25 V 0.216293 -0.211593 26 V 0.218226 -0.178894 27 V 0.224919 -0.243709 28 V 0.229012 -0.244545 29 V 0.234956 -0.245858 30 V 0.238254 -0.189002 31 V 0.239726 -0.207084 32 V 0.244458 -0.201744 33 V 0.244615 -0.228606 34 V 0.249276 -0.209642 Total kinetic energy from orbitals=-2.102708067891D+01 1|1| IMPERIAL COLLEGE-CHWS-294|FTS|RPM6|ZDO|C6H10|CF1014|18-Jan-2017|0 ||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integra l=grid=ultrafine pop=full||Title Card Required||0,1|C,-0.3777073183,1. 4082602033,0.5205169221|H,-0.0381731979,1.0407130562,1.483884477|H,-0. 2733391444,2.4793248965,0.4088468181|C,-1.2713504111,0.6975488396,-0.2 541125779|H,-1.87780239,1.2107262633,-0.9999292504|C,-1.2623265689,-0. 7134957084,-0.2536121885|H,-1.8620837841,-1.2348961904,-0.9991411485|C ,-0.3597222763,-1.4121811461,0.5215529173|H,-0.0248397247,-1.039599110 7,1.4846156156|H,-0.2417799696,-2.4819254014,0.410744704|C,1.445496281 3,0.7001455826,-0.2837637667|H,1.9862998401,1.2599529567,0.4689539626| H,1.2578673062,1.2509222294,-1.197577986|C,1.4542564523,-0.681569315,- 0.283364015|H,1.2733567292,-1.2352238189,-1.1967975722|H,2.0023581762, -1.2340213366,0.4695080885||Version=EM64W-G09RevD.01|State=1-A|HF=0.11 28602|RMSD=6.671e-009|RMSF=1.134e-005|Dipole=0.2102685,0.0013537,0.053 5054|PG=C01 [X(C6H10)]||@ THERE ARE TWO THINGS THAT EVERYBODY THINKS THEY CAN DO BETTER THAN ANYONE ELSE - PUNCH THE FIRE, AND EDIT A DAILY PAPER. -- UNCLE ESEK, "CENTURY MAGAZINE", 1885 Job cpu time: 0 days 0 hours 0 minutes 47.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 18 13:29:11 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: "\\icnas1.cc.ic.ac.uk\cf1014\Desktop\Charlie Farnham Transition Structures Lab\Exercise 1 Reaction of Butadiene with Ethylene\ts pm6 optimised and jmol.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.3777073183,1.4082602033,0.5205169221 H,0,-0.0381731979,1.0407130562,1.483884477 H,0,-0.2733391444,2.4793248965,0.4088468181 C,0,-1.2713504111,0.6975488396,-0.2541125779 H,0,-1.87780239,1.2107262633,-0.9999292504 C,0,-1.2623265689,-0.7134957084,-0.2536121885 H,0,-1.8620837841,-1.2348961904,-0.9991411485 C,0,-0.3597222763,-1.4121811461,0.5215529173 H,0,-0.0248397247,-1.0395991107,1.4846156156 H,0,-0.2417799696,-2.4819254014,0.410744704 C,0,1.4454962813,0.7001455826,-0.2837637667 H,0,1.9862998401,1.2599529567,0.4689539626 H,0,1.2578673062,1.2509222294,-1.197577986 C,0,1.4542564523,-0.681569315,-0.283364015 H,0,1.2733567292,-1.2352238189,-1.1967975722 H,0,2.0023581762,-1.2340213366,0.4695080885 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0819 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3798 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.1148 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0897 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.4111 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0897 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.3798 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.0856 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.0819 calculate D2E/DX2 analytically ! ! R11 R(8,14) 2.1148 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0828 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0833 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.3817 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0833 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0828 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.3662 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.7625 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 87.3914 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 120.9614 calculate D2E/DX2 analytically ! ! A5 A(3,1,11) 102.0673 calculate D2E/DX2 analytically ! ! A6 A(4,1,11) 99.9265 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 120.1417 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.7134 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 118.3424 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 118.3412 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 120.7141 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 120.1416 calculate D2E/DX2 analytically ! ! A13 A(6,8,9) 121.7638 calculate D2E/DX2 analytically ! ! A14 A(6,8,10) 120.9613 calculate D2E/DX2 analytically ! ! A15 A(6,8,14) 99.9245 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 113.3649 calculate D2E/DX2 analytically ! ! A17 A(9,8,14) 87.3911 calculate D2E/DX2 analytically ! ! A18 A(10,8,14) 102.0699 calculate D2E/DX2 analytically ! ! A19 A(1,11,12) 89.6044 calculate D2E/DX2 analytically ! ! A20 A(1,11,13) 90.0716 calculate D2E/DX2 analytically ! ! A21 A(1,11,14) 109.8883 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 114.2072 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 120.9057 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 120.6465 calculate D2E/DX2 analytically ! ! A25 A(8,14,11) 109.8859 calculate D2E/DX2 analytically ! ! A26 A(8,14,15) 90.0646 calculate D2E/DX2 analytically ! ! A27 A(8,14,16) 89.6151 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 120.6473 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 120.9047 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 114.2071 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 156.9549 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -33.4733 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.6909 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 170.2626 calculate D2E/DX2 analytically ! ! D5 D(11,1,4,5) -109.9493 calculate D2E/DX2 analytically ! ! D6 D(11,1,4,6) 59.6225 calculate D2E/DX2 analytically ! ! D7 D(2,1,11,12) -53.1995 calculate D2E/DX2 analytically ! ! D8 D(2,1,11,13) -167.4068 calculate D2E/DX2 analytically ! ! D9 D(2,1,11,14) 69.7376 calculate D2E/DX2 analytically ! ! D10 D(3,1,11,12) 60.1444 calculate D2E/DX2 analytically ! ! D11 D(3,1,11,13) -54.063 calculate D2E/DX2 analytically ! ! D12 D(3,1,11,14) -176.9185 calculate D2E/DX2 analytically ! ! D13 D(4,1,11,12) -175.0011 calculate D2E/DX2 analytically ! ! D14 D(4,1,11,13) 70.7915 calculate D2E/DX2 analytically ! ! D15 D(4,1,11,14) -52.064 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) -169.7489 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) 0.003 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,7) 0.0066 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,8) 169.7584 calculate D2E/DX2 analytically ! ! D20 D(4,6,8,9) 33.4641 calculate D2E/DX2 analytically ! ! D21 D(4,6,8,10) -170.2722 calculate D2E/DX2 analytically ! ! D22 D(4,6,8,14) -59.6304 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,9) -156.968 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,10) -0.7043 calculate D2E/DX2 analytically ! ! D25 D(7,6,8,14) 109.9375 calculate D2E/DX2 analytically ! ! D26 D(6,8,14,11) 52.077 calculate D2E/DX2 analytically ! ! D27 D(6,8,14,15) -70.7758 calculate D2E/DX2 analytically ! ! D28 D(6,8,14,16) 175.017 calculate D2E/DX2 analytically ! ! D29 D(9,8,14,11) -69.7259 calculate D2E/DX2 analytically ! ! D30 D(9,8,14,15) 167.4213 calculate D2E/DX2 analytically ! ! D31 D(9,8,14,16) 53.2142 calculate D2E/DX2 analytically ! ! D32 D(10,8,14,11) 176.9315 calculate D2E/DX2 analytically ! ! D33 D(10,8,14,15) 54.0787 calculate D2E/DX2 analytically ! ! D34 D(10,8,14,16) -60.1284 calculate D2E/DX2 analytically ! ! D35 D(1,11,14,8) -0.007 calculate D2E/DX2 analytically ! ! D36 D(1,11,14,15) 102.4505 calculate D2E/DX2 analytically ! ! D37 D(1,11,14,16) -102.0237 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,8) 101.9983 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) -155.5442 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) -0.0184 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,8) -102.4746 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) -0.0172 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) 155.5087 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 -0.377707 1.408260 0.520517 2 1 0 -0.038173 1.040713 1.483884 3 1 0 -0.273339 2.479325 0.408847 4 6 0 -1.271350 0.697549 -0.254113 5 1 0 -1.877802 1.210726 -0.999929 6 6 0 -1.262327 -0.713496 -0.253612 7 1 0 -1.862084 -1.234896 -0.999141 8 6 0 -0.359722 -1.412181 0.521553 9 1 0 -0.024840 -1.039599 1.484616 10 1 0 -0.241780 -2.481925 0.410745 11 6 0 1.445496 0.700146 -0.283764 12 1 0 1.986300 1.259953 0.468954 13 1 0 1.257867 1.250922 -1.197578 14 6 0 1.454256 -0.681569 -0.283364 15 1 0 1.273357 -1.235224 -1.196798 16 1 0 2.002358 -1.234021 0.469508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085565 0.000000 3 H 1.081916 1.811246 0.000000 4 C 1.379768 2.158500 2.147153 0.000000 5 H 2.145008 3.095557 2.483605 1.089669 0.000000 6 C 2.425629 2.755847 3.407499 1.411073 2.153701 7 H 3.391019 3.830204 4.278081 2.153689 2.445673 8 C 2.820499 2.654461 3.894096 2.425631 3.391035 9 H 2.654433 2.080355 3.688069 2.755839 3.830196 10 H 3.894107 3.688098 4.961351 3.407507 4.278113 11 C 2.114797 2.332776 2.568965 2.717010 3.437717 12 H 2.369216 2.275223 2.568355 3.383993 4.134166 13 H 2.377332 2.985657 2.536566 2.755593 3.142150 14 C 2.893044 2.883881 3.668105 3.054792 3.898316 15 H 3.558538 3.753139 4.332232 3.331636 3.993899 16 H 3.556538 3.219805 4.355619 3.869336 4.815774 6 7 8 9 10 6 C 0.000000 7 H 1.089670 0.000000 8 C 1.379760 2.145001 0.000000 9 H 2.158507 3.095586 1.085566 0.000000 10 H 2.147144 2.483595 1.081916 1.811234 0.000000 11 C 3.054766 3.898235 2.892970 2.883707 3.668081 12 H 3.869131 4.815561 3.556246 3.219346 4.355385 13 H 3.331874 3.994091 3.558669 3.753130 4.332412 14 C 2.716934 3.437531 2.114759 2.332737 2.568970 15 H 2.755266 3.141664 2.377181 2.985559 2.536552 16 H 3.384083 4.134107 2.369361 2.275472 2.568438 11 12 13 14 15 11 C 0.000000 12 H 1.082791 0.000000 13 H 1.083336 1.818797 0.000000 14 C 1.381743 2.149084 2.146830 0.000000 15 H 2.146839 3.083654 2.486194 1.083337 0.000000 16 H 2.149073 2.494026 3.083567 1.082790 1.818796 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.379931 1.410203 0.509670 2 1 0 -0.064300 1.040234 1.480211 3 1 0 -0.266492 2.480642 0.400880 4 6 0 -1.260389 0.705290 -0.285095 5 1 0 -1.846834 1.222460 -1.044039 6 6 0 -1.260076 -0.705783 -0.285076 7 1 0 -1.846212 -1.223213 -1.044083 8 6 0 -0.379359 -1.410295 0.509742 9 1 0 -0.063809 -1.040121 1.480233 10 1 0 -0.265563 -2.480709 0.401082 11 6 0 1.456405 0.691126 -0.253980 12 1 0 1.983679 1.247324 0.510914 13 1 0 1.292660 1.243367 -1.171495 14 6 0 1.456638 -0.690617 -0.254053 15 1 0 1.292804 -1.242828 -1.171572 16 1 0 1.984348 -1.246702 0.510620 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992460 3.8660716 2.4556141 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.717966246953 2.664898311530 0.963135912897 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 -0.121510276832 1.965757374649 2.797193845456 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 -0.503596887169 4.687734117098 0.757553118922 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 -2.381790845748 1.332805291584 -0.538751057903 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 -3.490011250168 2.310113696568 -1.972947057440 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 -2.381199411554 -1.333737093582 -0.538715026250 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 16 - 16 -3.488834560150 -2.311538510776 -1.973030868275 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 -0.716884019727 -2.665072020816 0.963273369253 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 -0.120582190434 -1.965543771013 2.797235768948 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 -0.501842089740 -4.687860418136 0.757934356532 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 2.752206991769 1.306039054923 -0.479952816281 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 3.748609377686 2.357100599977 0.965488169931 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 2.442772712355 2.349622531495 -2.213804804082 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 2.752646169949 -1.305076241077 -0.480091229509 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 2.443044744468 -2.348604029328 -2.213949891975 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 3.749874593557 -2.355925405897 0.964932448749 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 144.0469658709 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: "\\icnas1.cc.ic.ac.uk\cf1014\Desktop\Charlie Farnham Transition Structures Lab\Exercise 1 Reaction of Butadiene with Ethylene\ts pm6 optimised and jmol.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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860189292 A.U. after 2 cycles NFock= 1 Conv=0.17D-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 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=8.92D-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=3.97D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.70D-09 Max=2.64D-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 -- -1.05767 -0.95268 -0.92621 -0.80597 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51235 Alpha occ. eigenvalues -- -0.50175 -0.46228 -0.46105 -0.44023 -0.42925 Alpha occ. eigenvalues -- -0.32754 -0.32534 Alpha virt. eigenvalues -- 0.01731 0.03067 0.09826 0.18495 0.19365 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24462 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05767 -0.95268 -0.92621 -0.80597 -0.75184 1 1 C 1S 0.34934 -0.08932 0.47059 0.36868 -0.04135 2 1PX -0.04146 0.11782 -0.05603 0.05846 0.16477 3 1PY -0.09847 0.03984 0.01111 0.08495 0.02310 4 1PZ -0.05784 0.03547 -0.05756 0.12102 0.05069 5 2 H 1S 0.16153 -0.00775 0.17525 0.23629 0.03397 6 3 H 1S 0.12144 -0.01629 0.22680 0.21652 0.00734 7 4 C 1S 0.42078 -0.30403 0.28783 -0.26961 -0.18317 8 1PX 0.08919 0.01584 0.08307 0.14986 0.01605 9 1PY -0.06851 0.06943 0.20468 0.20398 -0.12115 10 1PZ 0.05900 -0.01162 0.06470 0.17737 -0.00871 11 5 H 1S 0.13872 -0.12363 0.13519 -0.18305 -0.11910 12 6 C 1S 0.42080 -0.30399 -0.28785 -0.26960 0.18320 13 1PX 0.08916 0.01588 -0.08315 0.14994 -0.01602 14 1PY 0.06854 -0.06945 0.20464 -0.20392 -0.12112 15 1PZ 0.05900 -0.01161 -0.06470 0.17739 0.00870 16 7 H 1S 0.13873 -0.12361 -0.13519 -0.18305 0.11911 17 8 C 1S 0.34937 -0.08927 -0.47058 0.36869 0.04131 18 1PX -0.04149 0.11784 0.05604 0.05848 -0.16478 19 1PY 0.09846 -0.03979 0.01114 -0.08492 0.02305 20 1PZ -0.05785 0.03547 0.05757 0.12103 -0.05068 21 9 H 1S 0.16154 -0.00773 -0.17523 0.23629 -0.03398 22 10 H 1S 0.12145 -0.01627 -0.22680 0.21652 -0.00736 23 11 C 1S 0.27701 0.50619 0.11938 -0.12800 0.40901 24 1PX -0.04592 0.04486 -0.03283 -0.05739 0.03689 25 1PY -0.06286 -0.14402 0.08514 0.08315 0.27845 26 1PZ 0.01255 -0.00511 0.01093 0.06220 -0.00317 27 12 H 1S 0.11320 0.21068 0.07934 -0.01902 0.28972 28 13 H 1S 0.11891 0.19664 0.08208 -0.05941 0.27195 29 14 C 1S 0.27702 0.50620 -0.11931 -0.12803 -0.40900 30 1PX -0.04594 0.04481 0.03281 -0.05736 -0.03698 31 1PY 0.06284 0.14403 0.08517 -0.08315 0.27844 32 1PZ 0.01256 -0.00509 -0.01092 0.06219 0.00321 33 15 H 1S 0.11893 0.19663 -0.08206 -0.05942 -0.27195 34 16 H 1S 0.11319 0.21069 -0.07930 -0.01907 -0.28971 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51235 1 1 C 1S -0.23981 -0.06010 -0.00922 -0.00422 -0.02878 2 1PX -0.14988 0.01558 0.08308 0.24093 -0.00968 3 1PY -0.11924 -0.34622 0.09872 0.04822 -0.04907 4 1PZ -0.25299 0.15536 0.15885 0.30682 -0.14784 5 2 H 1S -0.24390 0.14806 0.10465 0.23686 -0.10525 6 3 H 1S -0.18745 -0.26313 0.05770 0.03527 -0.03392 7 4 C 1S 0.28061 -0.00140 0.02504 -0.01990 0.01978 8 1PX -0.07052 0.13035 -0.20764 -0.18644 0.14030 9 1PY 0.16660 -0.29721 -0.03808 -0.28614 -0.05528 10 1PZ -0.11738 0.23165 -0.13226 -0.16012 0.07077 11 5 H 1S 0.25961 -0.24395 0.13827 0.04723 -0.10221 12 6 C 1S -0.28060 -0.00137 0.02506 -0.01991 0.01976 13 1PX 0.07042 0.13020 -0.20766 -0.18655 0.14026 14 1PY 0.16667 0.29726 0.03797 0.28606 0.05535 15 1PZ 0.11741 0.23163 -0.13228 -0.16015 0.07076 16 7 H 1S -0.25962 -0.24392 0.13829 0.04723 -0.10221 17 8 C 1S 0.23980 -0.06013 -0.00923 -0.00422 -0.02877 18 1PX 0.14992 0.01544 0.08311 0.24096 -0.00969 19 1PY -0.11913 0.34626 -0.09869 -0.04813 0.04897 20 1PZ 0.25304 0.15530 0.15882 0.30682 -0.14785 21 9 H 1S 0.24393 0.14804 0.10463 0.23686 -0.10527 22 10 H 1S 0.18743 -0.26315 0.05771 0.03529 -0.03385 23 11 C 1S 0.14380 -0.01037 -0.00305 -0.02075 -0.02207 24 1PX 0.03183 -0.00561 0.20019 -0.10991 0.11555 25 1PY 0.09365 -0.09571 0.04466 0.19071 0.56144 26 1PZ -0.04968 0.13625 0.42619 -0.22199 0.02990 27 12 H 1S 0.07766 0.02115 0.28216 -0.07458 0.25520 28 13 H 1S 0.12471 -0.11913 -0.24210 0.19869 0.17010 29 14 C 1S -0.14379 -0.01034 -0.00302 -0.02074 -0.02208 30 1PX -0.03183 -0.00562 0.20027 -0.10989 0.11575 31 1PY 0.09367 0.09567 -0.04466 -0.19073 -0.56140 32 1PZ 0.04974 0.13624 0.42616 -0.22201 0.02984 33 15 H 1S -0.12475 -0.11909 -0.24209 0.19872 0.17008 34 16 H 1S -0.07766 0.02116 0.28217 -0.07460 0.25521 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46228 -0.46105 -0.44023 -0.42925 1 1 C 1S -0.05075 0.00693 -0.05270 -0.00572 -0.01050 2 1PX 0.08739 0.31304 0.11320 0.07420 0.10625 3 1PY 0.48472 0.04643 -0.01159 -0.32983 -0.05711 4 1PZ -0.11761 -0.22582 0.29516 0.03710 0.23669 5 2 H 1S -0.18669 -0.09095 0.20068 0.15831 0.18460 6 3 H 1S 0.34734 0.08487 -0.05406 -0.26962 -0.06272 7 4 C 1S -0.06365 -0.02294 0.06561 -0.04699 0.02025 8 1PX -0.14282 0.28426 -0.25176 0.04239 -0.14700 9 1PY 0.00400 -0.18468 0.02583 0.38709 -0.00526 10 1PZ -0.20135 -0.27656 -0.20612 -0.19828 -0.13785 11 5 H 1S 0.12697 -0.05401 0.27277 0.22230 0.16205 12 6 C 1S 0.06365 -0.02320 -0.06554 -0.04693 -0.02033 13 1PX 0.14283 0.28504 0.25059 0.04226 0.14737 14 1PY 0.00412 0.18491 0.02497 -0.38707 -0.00551 15 1PZ 0.20134 -0.27588 0.20715 -0.19859 0.13729 16 7 H 1S -0.12699 -0.05492 -0.27242 0.22267 -0.16181 17 8 C 1S 0.05075 0.00713 0.05265 -0.00575 0.01052 18 1PX -0.08752 0.31272 -0.11441 0.07434 -0.10581 19 1PY 0.48468 -0.04637 -0.01130 0.32998 -0.05675 20 1PZ 0.11754 -0.22676 -0.29426 0.03753 -0.23683 21 9 H 1S 0.18667 -0.09158 -0.20026 0.15868 -0.18444 22 10 H 1S -0.34733 0.08506 0.05356 -0.26975 0.06243 23 11 C 1S -0.02235 -0.01005 -0.00107 -0.00358 -0.00035 24 1PX -0.00025 -0.30289 0.11967 -0.16839 -0.15875 25 1PY -0.00348 -0.03431 -0.00172 0.10859 -0.00095 26 1PZ -0.04544 0.19025 0.26951 0.04946 -0.37566 27 12 H 1S -0.03493 -0.02446 0.20551 0.00897 -0.28240 28 13 H 1S 0.02448 -0.09225 -0.19962 0.03118 0.27939 29 14 C 1S 0.02234 -0.01005 0.00112 -0.00358 0.00032 30 1PX 0.00026 -0.30350 -0.11869 -0.16850 0.15836 31 1PY -0.00357 0.03419 -0.00194 -0.10864 -0.00100 32 1PZ 0.04547 0.18889 -0.27018 0.04915 0.37583 33 15 H 1S -0.02447 -0.09119 0.20001 0.03143 -0.27945 34 16 H 1S 0.03497 -0.02556 -0.20540 0.00870 0.28236 16 17 18 19 20 O O V V V Eigenvalues -- -0.32754 -0.32534 0.01731 0.03067 0.09826 1 1 C 1S 0.05753 0.04446 0.08129 0.01820 0.04925 2 1PX 0.46804 0.03524 0.47985 -0.03025 0.34796 3 1PY -0.15996 -0.03825 -0.14458 -0.00642 -0.09812 4 1PZ -0.26443 0.04253 -0.28367 0.02155 -0.17991 5 2 H 1S 0.00663 0.09707 -0.01203 0.07276 -0.01735 6 3 H 1S -0.04132 -0.00874 -0.00709 0.00185 0.02128 7 4 C 1S 0.00049 -0.00635 0.00424 -0.01675 0.05364 8 1PX 0.20660 0.34171 -0.22891 0.34357 -0.30367 9 1PY -0.03520 -0.02172 0.04727 -0.00920 0.00282 10 1PZ -0.25419 -0.29665 0.20908 -0.29252 0.29858 11 5 H 1S 0.05374 0.00666 0.03356 0.01095 -0.00097 12 6 C 1S -0.00049 -0.00637 0.00424 0.01676 -0.05365 13 1PX -0.20657 0.34175 -0.22890 -0.34358 0.30371 14 1PY -0.03533 0.02187 -0.04738 -0.00934 0.00295 15 1PZ 0.25413 -0.29663 0.20906 0.29249 -0.29856 16 7 H 1S -0.05372 0.00665 0.03355 -0.01097 0.00101 17 8 C 1S -0.05753 0.04448 0.08129 -0.01820 -0.04927 18 1PX -0.46797 0.03525 0.47977 0.03023 -0.34795 19 1PY -0.16006 0.03829 0.14471 -0.00641 -0.09823 20 1PZ 0.26446 0.04250 -0.28368 -0.02155 0.17996 21 9 H 1S -0.00661 0.09706 -0.01202 -0.07275 0.01732 22 10 H 1S 0.04130 -0.00873 -0.00711 -0.00186 -0.02126 23 11 C 1S -0.02558 -0.07510 -0.04535 -0.07009 -0.05846 24 1PX -0.21791 0.47740 0.21411 0.48722 0.34848 25 1PY -0.02276 -0.09989 -0.04210 -0.07017 -0.05623 26 1PZ 0.10894 -0.18574 -0.09083 -0.19699 -0.14643 27 12 H 1S -0.05215 -0.01005 -0.04853 0.04302 -0.00082 28 13 H 1S -0.07568 -0.02354 -0.04275 0.03130 0.00196 29 14 C 1S 0.02558 -0.07511 -0.04534 0.07010 0.05846 30 1PX 0.21790 0.47727 0.21403 -0.48716 -0.34843 31 1PY -0.02267 0.10008 0.04218 -0.07037 -0.05636 32 1PZ -0.10900 -0.18591 -0.09086 0.19710 0.14654 33 15 H 1S 0.07567 -0.02347 -0.04274 -0.03124 -0.00191 34 16 H 1S 0.05217 -0.01013 -0.04855 -0.04308 0.00077 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19365 0.20970 0.21010 0.21629 1 1 C 1S -0.03958 -0.14399 0.02925 -0.01864 -0.14554 2 1PX 0.13001 0.22017 -0.00109 0.00918 0.10939 3 1PY 0.22596 0.08925 0.00188 0.03994 0.40404 4 1PZ 0.02707 0.31191 0.00555 -0.01829 -0.07977 5 2 H 1S 0.07517 -0.20592 -0.01961 0.03859 0.28602 6 3 H 1S -0.24690 0.04562 -0.02655 -0.02822 -0.29811 7 4 C 1S -0.14338 0.07214 0.00619 0.02410 0.24213 8 1PX 0.05705 0.29670 0.00662 0.00117 0.07240 9 1PY 0.56925 0.06226 -0.03703 0.01716 0.15075 10 1PZ 0.04740 0.29513 -0.00636 0.00457 0.06984 11 5 H 1S -0.11075 0.31077 0.01454 -0.02075 -0.16606 12 6 C 1S 0.14339 0.07211 -0.00625 0.02403 0.24185 13 1PX -0.05723 0.29669 -0.00662 0.00116 0.07225 14 1PY 0.56921 -0.06226 -0.03699 -0.01727 -0.15066 15 1PZ -0.04734 0.29519 0.00633 0.00456 0.06967 16 7 H 1S 0.11083 0.31075 -0.01450 -0.02076 -0.16604 17 8 C 1S 0.03956 -0.14400 -0.02919 -0.01866 -0.14537 18 1PX -0.13003 0.22026 0.00106 0.00917 0.10931 19 1PY 0.22591 -0.08919 0.00199 -0.03993 -0.40397 20 1PZ -0.02702 0.31191 -0.00550 -0.01828 -0.08002 21 9 H 1S -0.07524 -0.20591 0.01950 0.03859 0.28621 22 10 H 1S 0.24693 0.04555 0.02662 -0.02818 -0.29822 23 11 C 1S -0.01088 0.00310 -0.20509 -0.02516 -0.01625 24 1PX 0.00022 -0.01142 0.06821 -0.17203 0.00045 25 1PY 0.02358 0.00187 0.62753 -0.02063 -0.01620 26 1PZ -0.00049 -0.00454 -0.02560 -0.39938 0.04764 27 12 H 1S -0.00906 0.00538 -0.16593 0.41224 -0.02789 28 13 H 1S -0.00329 -0.00748 -0.16633 -0.36592 0.06331 29 14 C 1S 0.01088 0.00310 0.20514 -0.02466 -0.01621 30 1PX -0.00023 -0.01142 -0.06804 -0.17236 0.00049 31 1PY 0.02358 -0.00186 0.62745 0.02198 0.01624 32 1PZ 0.00048 -0.00454 0.02655 -0.39924 0.04767 33 15 H 1S 0.00327 -0.00748 0.16713 -0.36559 0.06333 34 16 H 1S 0.00908 0.00538 0.16503 0.41257 -0.02791 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22901 0.23496 0.23825 1 1 C 1S 0.21327 -0.16692 0.39964 -0.00824 0.18653 2 1PX -0.23195 -0.01935 0.04587 0.01077 0.05082 3 1PY -0.03854 0.11577 0.14274 -0.01527 0.36976 4 1PZ -0.34147 -0.15114 0.14482 -0.01116 -0.00773 5 2 H 1S 0.20164 0.31412 -0.32116 -0.00309 -0.02467 6 3 H 1S -0.14869 -0.00131 -0.38447 0.00001 -0.43418 7 4 C 1S -0.35209 0.34032 -0.00616 -0.07373 0.15155 8 1PX -0.24860 -0.13163 -0.05833 0.04257 0.07871 9 1PY -0.03121 -0.05533 -0.03314 -0.00481 -0.28441 10 1PZ -0.17389 -0.15560 -0.08056 0.07039 0.10160 11 5 H 1S 0.04813 -0.39980 -0.05191 0.11425 0.11014 12 6 C 1S 0.35228 -0.34032 -0.00621 0.07373 -0.15143 13 1PX 0.24868 0.13164 -0.05829 -0.04258 -0.07860 14 1PY -0.03121 -0.05527 0.03310 -0.00483 -0.28454 15 1PZ 0.17398 0.15564 -0.08052 -0.07042 -0.10164 16 7 H 1S -0.04824 0.39981 -0.05183 -0.11427 -0.11029 17 8 C 1S -0.21340 0.16686 0.39963 0.00829 -0.18659 18 1PX 0.23206 0.01931 0.04593 -0.01077 -0.05090 19 1PY -0.03877 0.11580 -0.14268 -0.01527 0.36981 20 1PZ 0.34138 0.15110 0.14486 0.01120 0.00778 21 9 H 1S -0.20137 -0.31407 -0.32119 0.00302 0.02462 22 10 H 1S 0.14844 0.00135 -0.38444 -0.00004 0.43428 23 11 C 1S 0.00711 -0.08900 0.09923 -0.47077 0.02692 24 1PX 0.01918 -0.03848 0.02249 -0.13195 -0.00492 25 1PY -0.00768 0.02380 0.06790 0.03111 -0.04026 26 1PZ -0.00274 -0.01449 -0.01955 -0.06236 -0.02907 27 12 H 1S -0.00309 0.07163 -0.07825 0.40769 0.02309 28 13 H 1S -0.00436 0.03599 -0.10351 0.25297 -0.01889 29 14 C 1S -0.00713 0.08899 0.09915 0.47082 -0.02689 30 1PX -0.01918 0.03849 0.02249 0.13197 0.00494 31 1PY -0.00767 0.02382 -0.06791 0.03111 -0.04028 32 1PZ 0.00276 0.01454 -0.01956 0.06234 0.02907 33 15 H 1S 0.00440 -0.03593 -0.10347 -0.25301 0.01887 34 16 H 1S 0.00309 -0.07167 -0.07820 -0.40777 -0.02312 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24446 0.24462 0.24928 1 1 C 1S 0.09248 -0.00057 0.10170 0.31168 2 1PX -0.12665 0.00493 0.04616 0.02349 3 1PY 0.14328 0.02429 -0.01142 -0.08961 4 1PZ -0.22868 -0.01008 0.05698 0.17358 5 2 H 1S 0.17194 0.01519 -0.12844 -0.38437 6 3 H 1S -0.19929 -0.02472 -0.06149 -0.10422 7 4 C 1S -0.29818 0.01273 0.01749 0.06274 8 1PX 0.06819 0.01009 -0.03859 -0.19802 9 1PY -0.24350 -0.02359 0.01510 0.05200 10 1PZ 0.12821 0.01384 -0.02873 -0.26125 11 5 H 1S 0.39643 0.01064 -0.05138 -0.28373 12 6 C 1S -0.29824 -0.01252 0.01766 -0.06274 13 1PX 0.06800 -0.01056 -0.03846 0.19799 14 1PY 0.24343 -0.02377 -0.01483 0.05210 15 1PZ 0.12815 -0.01419 -0.02856 0.26127 16 7 H 1S 0.39636 -0.01127 -0.05127 0.28374 17 8 C 1S 0.09243 0.00187 0.10168 -0.31170 18 1PX -0.12664 -0.00435 0.04623 -0.02347 19 1PY -0.14320 0.02439 0.01115 -0.08964 20 1PZ -0.22868 0.01078 0.05685 -0.17358 21 9 H 1S 0.17196 -0.01679 -0.12824 0.38439 22 10 H 1S -0.19913 0.02390 -0.06178 0.10423 23 11 C 1S -0.04507 -0.10989 -0.35855 -0.06479 24 1PX -0.00378 0.16366 -0.05325 0.01038 25 1PY -0.03320 0.00363 -0.27299 -0.01619 26 1PZ 0.00742 0.45147 0.04460 -0.00108 27 12 H 1S 0.04085 -0.26898 0.33317 0.05593 28 13 H 1S 0.04559 0.42868 0.37154 0.05673 29 14 C 1S -0.04506 0.10534 -0.35987 0.06478 30 1PX -0.00376 -0.16442 -0.05124 -0.01039 31 1PY 0.03319 0.00708 0.27289 -0.01619 32 1PZ 0.00748 -0.45082 0.05036 0.00107 33 15 H 1S 0.04562 -0.42393 0.37690 -0.05674 34 16 H 1S 0.04080 0.27317 0.32969 -0.05590 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12398 2 1PX 0.03119 0.98520 3 1PY 0.03050 -0.00296 1.08813 4 1PZ 0.03544 0.02439 -0.04793 1.07115 5 2 H 1S 0.55216 0.24688 -0.30649 0.70770 0.85079 6 3 H 1S 0.55288 0.07261 0.80674 -0.10559 -0.00634 7 4 C 1S 0.29853 -0.33394 -0.25618 -0.27037 0.00167 8 1PX 0.36405 0.19653 -0.34407 -0.51658 -0.02993 9 1PY 0.23893 -0.30654 -0.06667 -0.18090 -0.00607 10 1PZ 0.25173 -0.62768 -0.12783 0.07693 0.00069 11 5 H 1S -0.01270 0.01418 0.00702 0.02012 0.07758 12 6 C 1S -0.00276 0.00241 0.01311 -0.00890 -0.01653 13 1PX 0.00709 0.00221 -0.01876 0.01477 0.03882 14 1PY -0.00748 0.02565 0.01553 0.00070 -0.01708 15 1PZ -0.01580 0.02079 0.00114 -0.01489 -0.03440 16 7 H 1S 0.03982 -0.05911 -0.02669 -0.02001 0.00759 17 8 C 1S -0.03375 -0.04139 0.02945 0.01850 0.00452 18 1PX -0.04138 -0.22932 0.07219 0.12796 0.00086 19 1PY -0.02946 -0.07226 0.02695 0.04458 0.01641 20 1PZ 0.01850 0.12798 -0.04456 -0.11511 0.00242 21 9 H 1S 0.00452 0.00086 -0.01641 0.00242 0.04884 22 10 H 1S 0.01343 0.01322 -0.00996 -0.00218 0.00060 23 11 C 1S 0.01372 0.10897 -0.04822 -0.06668 0.00531 24 1PX -0.13451 -0.39979 0.14897 0.22196 -0.02225 25 1PY 0.01940 0.08570 -0.01728 -0.04986 -0.00136 26 1PZ 0.04802 0.17375 -0.05791 -0.09424 0.01236 27 12 H 1S -0.00043 0.02491 -0.00039 -0.01253 0.00610 28 13 H 1S 0.00667 0.01390 -0.00271 -0.01080 0.00104 29 14 C 1S -0.00427 0.00869 0.00408 -0.01255 -0.00851 30 1PX 0.03244 0.00867 -0.00738 0.01817 0.05384 31 1PY 0.00092 -0.02250 0.01017 0.01456 0.00735 32 1PZ -0.01398 -0.00304 0.00282 -0.00980 -0.01925 33 15 H 1S 0.00881 0.03339 -0.01340 -0.01841 0.00253 34 16 H 1S 0.00897 0.03441 -0.01417 -0.02080 0.00585 6 7 8 9 10 6 3 H 1S 0.86534 7 4 C 1S -0.01343 1.10056 8 1PX -0.01604 -0.05278 1.00957 9 1PY -0.00252 0.02898 -0.02692 0.99308 10 1PZ -0.00266 -0.03462 0.00524 -0.02304 1.05070 11 5 H 1S -0.01991 0.56720 -0.42567 0.37997 -0.56407 12 6 C 1S 0.04892 0.28491 -0.01646 -0.48757 0.03088 13 1PX -0.00310 -0.01667 0.36973 0.01381 -0.24243 14 1PY 0.06705 0.48757 -0.01337 -0.64803 0.01649 15 1PZ 0.00971 0.03086 -0.24239 -0.01657 0.31149 16 7 H 1S -0.01274 -0.01954 0.00765 0.01995 -0.01000 17 8 C 1S 0.01343 -0.00276 0.00708 0.00748 -0.01580 18 1PX 0.01322 0.00241 0.00221 -0.02565 0.02079 19 1PY 0.00996 -0.01311 0.01875 0.01553 -0.00113 20 1PZ -0.00218 -0.00890 0.01477 -0.00069 -0.01488 21 9 H 1S 0.00060 -0.01653 0.03880 0.01710 -0.03439 22 10 H 1S 0.00219 0.04892 -0.00306 -0.06705 0.00971 23 11 C 1S -0.00498 -0.00181 -0.02102 0.00428 0.02367 24 1PX 0.00256 0.00221 -0.00767 -0.00049 0.01320 25 1PY 0.00106 -0.00068 -0.02388 0.00598 0.02096 26 1PZ -0.00025 0.00571 -0.00272 0.00784 0.00324 27 12 H 1S 0.00681 0.00801 -0.03160 0.00794 0.03352 28 13 H 1S 0.00619 0.00072 -0.02824 0.00428 0.02080 29 14 C 1S 0.00903 -0.00625 -0.03932 0.00578 0.02948 30 1PX 0.00543 0.01330 0.21612 -0.02314 -0.17254 31 1PY 0.01366 0.00012 0.02935 -0.00578 -0.02466 32 1PZ -0.00214 -0.00548 -0.08630 0.01107 0.06743 33 15 H 1S -0.00233 0.00161 0.00247 0.00098 -0.00103 34 16 H 1S -0.00197 0.00204 0.00865 -0.00212 -0.00719 11 12 13 14 15 11 5 H 1S 0.86250 12 6 C 1S -0.01954 1.10056 13 1PX 0.00765 -0.05277 1.00955 14 1PY -0.01994 -0.02900 0.02693 0.99310 15 1PZ -0.00999 -0.03461 0.00523 0.02305 1.05070 16 7 H 1S -0.01510 0.56720 -0.42547 -0.38017 -0.56409 17 8 C 1S 0.03982 0.29854 0.36415 -0.23876 0.25175 18 1PX -0.05911 -0.33404 0.19630 0.30664 -0.62771 19 1PY 0.02667 0.25604 0.34412 -0.06639 0.12763 20 1PZ -0.02002 -0.27038 -0.51670 0.18068 0.07690 21 9 H 1S 0.00759 0.00167 -0.02993 0.00606 0.00069 22 10 H 1S -0.01274 -0.01343 -0.01605 0.00252 -0.00266 23 11 C 1S 0.00421 -0.00625 -0.03931 -0.00579 0.02947 24 1PX -0.02530 0.01331 0.21616 0.02324 -0.17255 25 1PY 0.00142 -0.00012 -0.02926 -0.00578 0.02458 26 1PZ 0.00860 -0.00548 -0.08625 -0.01110 0.06739 27 12 H 1S 0.00015 0.00203 0.00864 0.00212 -0.00718 28 13 H 1S 0.00669 0.00161 0.00247 -0.00098 -0.00104 29 14 C 1S 0.00346 -0.00182 -0.02102 -0.00429 0.02367 30 1PX -0.00330 0.00221 -0.00769 0.00048 0.01322 31 1PY -0.00007 0.00068 0.02388 0.00599 -0.02096 32 1PZ 0.00161 0.00571 -0.00272 -0.00784 0.00324 33 15 H 1S 0.00308 0.00072 -0.02822 -0.00429 0.02077 34 16 H 1S 0.00247 0.00801 -0.03161 -0.00795 0.03353 16 17 18 19 20 16 7 H 1S 0.86250 17 8 C 1S -0.01270 1.12397 18 1PX 0.01419 0.03120 0.98519 19 1PY -0.00701 -0.03048 0.00291 1.08814 20 1PZ 0.02011 0.03544 0.02437 0.04794 1.07115 21 9 H 1S 0.07759 0.55215 0.24678 0.30664 0.70767 22 10 H 1S -0.01991 0.55288 0.07290 -0.80673 -0.10551 23 11 C 1S 0.00346 -0.00427 0.00869 -0.00408 -0.01255 24 1PX -0.00330 0.03245 0.00865 0.00738 0.01818 25 1PY 0.00007 -0.00091 0.02250 0.01018 -0.01455 26 1PZ 0.00160 -0.01398 -0.00304 -0.00282 -0.00979 27 12 H 1S 0.00247 0.00896 0.03437 0.01417 -0.02079 28 13 H 1S 0.00308 0.00882 0.03341 0.01342 -0.01842 29 14 C 1S 0.00421 0.01372 0.10896 0.04825 -0.06668 30 1PX -0.02530 -0.13449 -0.39966 -0.14906 0.22195 31 1PY -0.00143 -0.01945 -0.08584 -0.01736 0.04994 32 1PZ 0.00861 0.04805 0.17383 0.05799 -0.09430 33 15 H 1S 0.00670 0.00667 0.01390 0.00272 -0.01081 34 16 H 1S 0.00014 -0.00044 0.02489 0.00040 -0.01253 21 22 23 24 25 21 9 H 1S 0.85079 22 10 H 1S -0.00634 0.86534 23 11 C 1S -0.00851 0.00903 1.11901 24 1PX 0.05384 0.00544 0.01111 1.02285 25 1PY -0.00733 -0.01366 0.05838 0.00965 1.02276 26 1PZ -0.01924 -0.00214 -0.00607 0.03902 -0.00815 27 12 H 1S 0.00585 -0.00197 0.55474 0.38369 0.39866 28 13 H 1S 0.00253 -0.00233 0.55445 -0.14441 0.39652 29 14 C 1S 0.00532 -0.00498 0.30558 -0.07387 -0.49434 30 1PX -0.02225 0.00256 -0.07403 0.66172 -0.05154 31 1PY 0.00135 -0.00105 0.49432 0.05201 -0.64641 32 1PZ 0.01236 -0.00025 0.03032 -0.22483 0.02000 33 15 H 1S 0.00105 0.00619 -0.00744 0.01683 0.01203 34 16 H 1S 0.00609 0.00681 -0.00971 0.01902 0.01501 26 27 28 29 30 26 1PZ 1.11571 27 12 H 1S 0.59522 0.86255 28 13 H 1S -0.69510 -0.01059 0.85614 29 14 C 1S 0.03026 -0.00971 -0.00745 1.11901 30 1PX -0.22469 0.01900 0.01685 0.01113 1.02284 31 1PY -0.02015 -0.01501 -0.01202 -0.05838 -0.00965 32 1PZ 0.19355 -0.01896 0.00264 -0.00608 0.03901 33 15 H 1S 0.00265 0.07693 -0.02617 0.55444 -0.14442 34 16 H 1S -0.01896 -0.02605 0.07692 0.55475 0.38395 31 32 33 34 31 1PY 1.02276 32 1PZ 0.00815 1.11573 33 15 H 1S -0.39649 -0.69513 0.85614 34 16 H 1S -0.39860 0.59509 -0.01059 0.86255 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12398 2 1PX 0.00000 0.98520 3 1PY 0.00000 0.00000 1.08813 4 1PZ 0.00000 0.00000 0.00000 1.07115 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85079 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.86534 7 4 C 1S 0.00000 1.10056 8 1PX 0.00000 0.00000 1.00957 9 1PY 0.00000 0.00000 0.00000 0.99308 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.05070 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.86250 12 6 C 1S 0.00000 1.10056 13 1PX 0.00000 0.00000 1.00955 14 1PY 0.00000 0.00000 0.00000 0.99310 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.05070 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 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 7 H 1S 0.86250 17 8 C 1S 0.00000 1.12397 18 1PX 0.00000 0.00000 0.98519 19 1PY 0.00000 0.00000 0.00000 1.08814 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.07115 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 0.85079 22 10 H 1S 0.00000 0.86534 23 11 C 1S 0.00000 0.00000 1.11901 24 1PX 0.00000 0.00000 0.00000 1.02285 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02276 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 1.11571 27 12 H 1S 0.00000 0.86255 28 13 H 1S 0.00000 0.00000 0.85614 29 14 C 1S 0.00000 0.00000 0.00000 1.11901 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02284 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 1.02276 32 1PZ 0.00000 1.11573 33 15 H 1S 0.00000 0.00000 0.85614 34 16 H 1S 0.00000 0.00000 0.00000 0.86255 Gross orbital populations: 1 1 1 C 1S 1.12398 2 1PX 0.98520 3 1PY 1.08813 4 1PZ 1.07115 5 2 H 1S 0.85079 6 3 H 1S 0.86534 7 4 C 1S 1.10056 8 1PX 1.00957 9 1PY 0.99308 10 1PZ 1.05070 11 5 H 1S 0.86250 12 6 C 1S 1.10056 13 1PX 1.00955 14 1PY 0.99310 15 1PZ 1.05070 16 7 H 1S 0.86250 17 8 C 1S 1.12397 18 1PX 0.98519 19 1PY 1.08814 20 1PZ 1.07115 21 9 H 1S 0.85079 22 10 H 1S 0.86534 23 11 C 1S 1.11901 24 1PX 1.02285 25 1PY 1.02276 26 1PZ 1.11571 27 12 H 1S 0.86255 28 13 H 1S 0.85614 29 14 C 1S 1.11901 30 1PX 1.02284 31 1PY 1.02276 32 1PZ 1.11573 33 15 H 1S 0.85614 34 16 H 1S 0.86255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268454 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.850793 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865338 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153902 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862496 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153907 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862495 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268450 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850792 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865339 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280332 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862549 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 C 0.000000 0.000000 0.000000 0.000000 7 H 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 0.856139 0.000000 0.000000 0.000000 14 C 0.000000 4.280328 0.000000 0.000000 15 H 0.000000 0.000000 0.856138 0.000000 16 H 0.000000 0.000000 0.000000 0.862546 Mulliken charges: 1 1 C -0.268454 2 H 0.149207 3 H 0.134662 4 C -0.153902 5 H 0.137504 6 C -0.153907 7 H 0.137505 8 C -0.268450 9 H 0.149208 10 H 0.134661 11 C -0.280332 12 H 0.137451 13 H 0.143861 14 C -0.280328 15 H 0.143862 16 H 0.137454 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015414 4 C -0.016398 6 C -0.016403 8 C 0.015419 11 C 0.000979 14 C 0.000988 APT charges: 1 1 C -0.219766 2 H 0.122222 3 H 0.154941 4 C -0.194358 5 H 0.154280 6 C -0.194377 7 H 0.154278 8 C -0.219760 9 H 0.122221 10 H 0.154943 11 C -0.303765 12 H 0.150702 13 H 0.135711 14 C -0.303763 15 H 0.135703 16 H 0.150716 Sum of APT charges = -0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.057396 4 C -0.040078 6 C -0.040100 8 C 0.057403 11 C -0.017352 14 C -0.017344 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5313 Y= 0.0001 Z= 0.1479 Tot= 0.5515 N-N= 1.440469658709D+02 E-N=-2.461438328053D+02 KE=-2.102708067836D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057668 -1.075211 2 O -0.952676 -0.971440 3 O -0.926213 -0.941255 4 O -0.805970 -0.818329 5 O -0.751842 -0.777568 6 O -0.656492 -0.680200 7 O -0.619264 -0.613090 8 O -0.588264 -0.586497 9 O -0.530479 -0.499586 10 O -0.512346 -0.489805 11 O -0.501745 -0.505147 12 O -0.462283 -0.453815 13 O -0.461047 -0.480591 14 O -0.440227 -0.447714 15 O -0.429249 -0.457705 16 O -0.327545 -0.360854 17 O -0.325338 -0.354733 18 V 0.017313 -0.260075 19 V 0.030670 -0.254560 20 V 0.098260 -0.218326 21 V 0.184949 -0.168036 22 V 0.193655 -0.188141 23 V 0.209700 -0.151707 24 V 0.210100 -0.237064 25 V 0.216293 -0.211593 26 V 0.218226 -0.178894 27 V 0.224919 -0.243709 28 V 0.229012 -0.244545 29 V 0.234956 -0.245858 30 V 0.238254 -0.189002 31 V 0.239726 -0.207084 32 V 0.244458 -0.201744 33 V 0.244615 -0.228606 34 V 0.249276 -0.209642 Total kinetic energy from orbitals=-2.102708067836D+01 Exact polarizability: 62.758 -0.001 67.157 6.717 0.001 33.558 Approx polarizability: 52.474 -0.001 60.150 7.646 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 --- -948.5260 -3.8454 -1.3384 -0.2184 -0.0062 2.1871 Low frequencies --- 3.3155 145.0384 200.5075 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5143669 4.9026056 3.6316141 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 -- -948.5260 145.0383 200.5075 Red. masses -- 6.8315 2.0455 4.7258 Frc consts -- 3.6213 0.0254 0.1119 IR Inten -- 15.7382 0.5776 2.1973 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 -0.09 -0.09 0.07 -0.05 0.05 0.24 -0.15 -0.10 2 1 -0.25 0.07 0.17 0.10 -0.12 0.02 0.03 -0.10 -0.01 3 1 0.10 -0.06 -0.07 0.06 -0.04 0.14 0.26 -0.14 -0.10 4 6 -0.03 -0.11 -0.04 0.01 0.02 0.05 0.12 -0.08 -0.06 5 1 -0.10 0.05 0.13 0.00 0.08 0.10 0.22 -0.04 -0.12 6 6 -0.03 0.11 -0.04 -0.01 0.02 -0.05 -0.12 -0.08 0.06 7 1 -0.10 -0.05 0.13 0.00 0.08 -0.10 -0.22 -0.04 0.12 8 6 0.33 0.09 -0.09 -0.07 -0.05 -0.05 -0.24 -0.15 0.10 9 1 -0.25 -0.07 0.17 -0.10 -0.12 -0.02 -0.03 -0.10 0.01 10 1 0.10 0.06 -0.07 -0.06 -0.04 -0.14 -0.26 -0.14 0.10 11 6 -0.31 0.14 0.12 -0.07 0.04 -0.16 -0.02 0.21 0.09 12 1 0.19 -0.05 -0.08 -0.02 0.28 -0.37 0.09 0.09 0.12 13 1 0.19 -0.05 -0.08 -0.20 -0.21 -0.29 0.17 0.30 0.09 14 6 -0.31 -0.14 0.12 0.07 0.04 0.16 0.02 0.21 -0.09 15 1 0.19 0.05 -0.08 0.20 -0.21 0.29 -0.17 0.30 -0.09 16 1 0.19 0.05 -0.08 0.02 0.28 0.37 -0.09 0.09 -0.12 4 5 6 A A A Frequencies -- 272.3169 355.0695 406.8289 Red. masses -- 2.6567 2.7483 2.0296 Frc consts -- 0.1161 0.2041 0.1979 IR Inten -- 0.4116 0.6350 1.2547 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.07 0.16 -0.02 0.22 -0.01 0.05 -0.01 -0.06 2 1 -0.12 -0.22 0.14 -0.02 0.47 0.07 0.28 0.02 -0.13 3 1 -0.03 -0.06 0.35 -0.09 0.21 -0.26 -0.06 0.00 -0.09 4 6 0.14 0.00 -0.09 0.13 0.00 0.04 -0.11 -0.03 0.12 5 1 0.33 0.04 -0.21 0.19 -0.11 -0.10 -0.39 0.01 0.36 6 6 0.14 0.00 -0.09 0.13 0.00 0.04 0.11 -0.03 -0.12 7 1 0.33 -0.04 -0.21 0.19 0.11 -0.10 0.39 0.01 -0.36 8 6 -0.03 0.07 0.16 -0.02 -0.22 -0.01 -0.05 -0.01 0.06 9 1 -0.12 0.22 0.14 -0.02 -0.47 0.07 -0.29 0.02 0.13 10 1 -0.03 0.06 0.35 -0.09 -0.21 -0.26 0.06 0.00 0.09 11 6 -0.10 0.00 -0.07 -0.11 0.00 0.00 0.11 0.03 -0.02 12 1 -0.03 0.01 -0.13 -0.09 -0.01 -0.01 0.17 -0.03 -0.01 13 1 -0.20 0.00 -0.06 -0.09 -0.01 -0.01 0.18 0.06 -0.01 14 6 -0.10 0.00 -0.07 -0.11 0.00 0.00 -0.11 0.03 0.02 15 1 -0.20 0.00 -0.06 -0.09 0.01 -0.01 -0.18 0.06 0.01 16 1 -0.03 -0.01 -0.13 -0.09 0.01 -0.01 -0.17 -0.03 0.01 7 8 9 A A A Frequencies -- 467.4510 592.4220 661.9933 Red. masses -- 3.6316 2.3566 1.0869 Frc consts -- 0.4675 0.4873 0.2806 IR Inten -- 3.5584 3.2312 5.9899 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.02 -0.08 0.03 0.09 0.07 0.01 -0.01 0.01 2 1 0.01 0.13 0.00 0.10 0.48 0.17 -0.02 -0.02 0.02 3 1 0.09 0.02 -0.17 -0.14 0.08 -0.30 0.02 -0.01 0.02 4 6 -0.08 0.04 0.07 0.12 -0.13 0.13 0.00 0.00 0.02 5 1 -0.25 0.07 0.22 0.22 -0.05 0.08 0.03 0.00 -0.01 6 6 0.08 0.04 -0.07 -0.12 -0.13 -0.13 0.00 0.00 0.02 7 1 0.25 0.07 -0.22 -0.22 -0.05 -0.08 0.03 0.00 -0.01 8 6 -0.09 0.02 0.08 -0.03 0.09 -0.07 0.01 0.01 0.01 9 1 -0.01 0.13 0.00 -0.10 0.48 -0.17 -0.02 0.02 0.02 10 1 -0.09 0.02 0.17 0.14 0.08 0.30 0.02 0.01 0.02 11 6 -0.27 -0.07 0.11 -0.01 0.00 0.00 -0.02 0.00 -0.05 12 1 -0.30 -0.06 0.14 0.00 0.00 -0.01 -0.41 -0.08 0.29 13 1 -0.29 -0.05 0.11 -0.04 -0.01 0.00 0.47 0.08 -0.08 14 6 0.27 -0.07 -0.11 0.01 0.00 0.00 -0.02 0.00 -0.05 15 1 0.29 -0.05 -0.11 0.04 -0.01 0.00 0.47 -0.07 -0.08 16 1 0.30 -0.06 -0.14 0.00 0.00 0.01 -0.41 0.08 0.29 10 11 12 A A A Frequencies -- 712.9198 796.7697 863.1592 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3479 0.4576 0.4527 IR Inten -- 23.7787 0.0021 9.0578 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.02 -0.02 -0.03 0.03 0.00 0.00 0.00 2 1 0.29 -0.16 -0.18 -0.36 0.14 0.20 0.02 0.01 -0.01 3 1 -0.32 0.10 0.31 0.40 -0.11 -0.33 0.00 0.00 0.00 4 6 0.05 0.01 -0.03 -0.07 0.02 0.03 -0.01 0.00 0.00 5 1 -0.28 0.02 0.24 0.05 0.01 -0.06 0.03 0.00 -0.03 6 6 0.05 -0.01 -0.03 0.07 0.02 -0.03 -0.01 0.00 0.00 7 1 -0.28 -0.02 0.24 -0.05 0.01 0.06 0.03 0.00 -0.03 8 6 0.00 -0.04 -0.02 0.02 -0.03 -0.03 0.00 0.00 0.00 9 1 0.29 0.16 -0.18 0.36 0.14 -0.20 0.02 -0.01 -0.01 10 1 -0.32 -0.10 0.31 -0.40 -0.11 0.33 0.00 0.00 0.00 11 6 -0.03 0.00 0.02 0.02 0.01 -0.01 -0.01 0.00 -0.03 12 1 -0.04 -0.01 0.04 0.06 0.02 -0.04 0.22 -0.42 0.16 13 1 0.01 0.02 0.02 0.03 -0.02 -0.03 -0.04 0.42 0.26 14 6 -0.03 0.00 0.02 -0.02 0.01 0.01 -0.01 0.00 -0.03 15 1 0.01 -0.02 0.02 -0.03 -0.02 0.03 -0.04 -0.42 0.26 16 1 -0.04 0.01 0.04 -0.06 0.02 0.04 0.22 0.42 0.16 13 14 15 A A A Frequencies -- 897.9858 924.2068 927.0522 Red. masses -- 1.2696 1.1337 1.0662 Frc consts -- 0.6032 0.5705 0.5399 IR Inten -- 8.8970 26.7760 0.8784 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.05 -0.01 0.04 0.01 0.00 0.00 0.00 2 1 0.27 -0.26 -0.21 -0.27 -0.11 0.05 0.05 0.01 -0.02 3 1 0.32 -0.02 0.06 0.45 -0.03 -0.03 -0.01 0.00 -0.02 4 6 -0.01 0.04 0.04 0.04 0.02 -0.04 -0.01 0.00 -0.01 5 1 0.20 -0.06 -0.19 -0.34 0.02 0.27 0.00 -0.02 -0.03 6 6 -0.01 -0.04 0.04 0.04 -0.02 -0.04 0.01 0.00 0.01 7 1 0.20 0.06 -0.19 -0.34 -0.02 0.27 0.00 -0.02 0.03 8 6 0.03 -0.01 -0.05 -0.01 -0.04 0.01 0.00 0.00 0.00 9 1 0.27 0.26 -0.21 -0.27 0.11 0.05 -0.04 0.01 0.02 10 1 0.32 0.02 0.06 0.45 0.03 -0.03 0.01 0.00 0.02 11 6 -0.05 -0.04 0.03 0.00 -0.01 -0.01 0.01 0.00 0.05 12 1 -0.21 0.03 0.10 -0.07 -0.02 0.05 0.45 -0.02 -0.25 13 1 -0.24 -0.01 0.07 -0.10 0.02 0.03 -0.46 0.02 0.13 14 6 -0.05 0.04 0.03 0.00 0.01 -0.01 -0.01 0.00 -0.05 15 1 -0.23 0.01 0.07 -0.09 -0.02 0.03 0.46 0.02 -0.13 16 1 -0.21 -0.03 0.10 -0.07 0.02 0.05 -0.45 -0.02 0.25 16 17 18 A A A Frequencies -- 954.7000 973.5345 1035.6179 Red. masses -- 1.3242 1.4213 1.1318 Frc consts -- 0.7111 0.7937 0.7152 IR Inten -- 5.4547 2.0737 0.7621 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.10 -0.03 0.02 -0.02 -0.02 -0.03 -0.03 0.02 2 1 -0.31 -0.23 -0.01 0.20 0.00 -0.07 0.39 -0.02 -0.12 3 1 0.04 0.11 0.42 -0.17 0.01 0.05 0.19 -0.08 -0.27 4 6 -0.04 0.02 0.03 -0.10 0.02 0.08 0.01 0.02 -0.02 5 1 0.10 -0.11 -0.17 0.48 -0.03 -0.42 0.03 0.07 0.00 6 6 -0.04 -0.02 0.03 0.10 0.02 -0.08 -0.01 0.02 0.02 7 1 0.10 0.11 -0.17 -0.48 -0.03 0.42 -0.03 0.07 0.00 8 6 0.01 -0.10 -0.03 -0.02 -0.02 0.02 0.03 -0.03 -0.02 9 1 -0.31 0.23 -0.01 -0.20 0.00 0.07 -0.39 -0.02 0.12 10 1 0.04 -0.11 0.42 0.17 0.01 -0.05 -0.19 -0.08 0.27 11 6 0.02 0.03 -0.01 -0.01 0.00 0.00 0.04 0.00 -0.02 12 1 0.21 -0.02 -0.10 0.00 -0.02 0.01 -0.28 0.05 0.16 13 1 0.20 -0.02 -0.07 0.04 0.01 0.00 -0.29 0.10 0.10 14 6 0.02 -0.03 -0.01 0.01 0.00 0.00 -0.04 0.00 0.02 15 1 0.21 0.02 -0.07 -0.04 0.01 0.00 0.29 0.10 -0.10 16 1 0.21 0.02 -0.10 0.00 -0.02 -0.01 0.28 0.05 -0.16 19 20 21 A A A Frequencies -- 1047.8424 1092.2984 1092.6726 Red. masses -- 1.4827 1.2134 1.3314 Frc consts -- 0.9591 0.8530 0.9366 IR Inten -- 10.1510 111.4317 2.0696 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.10 -0.04 -0.06 0.02 0.05 0.06 -0.03 -0.04 2 1 -0.15 -0.31 -0.10 0.34 -0.05 -0.12 -0.32 0.13 0.15 3 1 0.39 0.05 0.28 0.26 -0.04 -0.15 -0.31 0.03 0.09 4 6 0.01 -0.06 0.07 0.00 0.02 -0.02 -0.01 0.02 0.00 5 1 0.04 -0.20 -0.06 0.00 0.06 0.00 0.00 0.08 0.04 6 6 -0.01 -0.06 -0.07 0.00 -0.02 -0.02 0.01 0.02 0.00 7 1 -0.04 -0.20 0.06 0.00 -0.06 0.00 0.00 0.08 -0.04 8 6 -0.01 0.10 0.04 -0.06 -0.02 0.05 -0.06 -0.03 0.04 9 1 0.15 -0.31 0.10 0.32 0.05 -0.11 0.33 0.14 -0.15 10 1 -0.39 0.05 -0.28 0.25 0.04 -0.15 0.33 0.03 -0.10 11 6 0.03 0.00 -0.01 -0.05 0.01 0.02 0.09 -0.01 -0.02 12 1 -0.13 0.02 0.08 0.31 -0.08 -0.16 -0.26 0.09 0.13 13 1 -0.20 0.04 0.05 0.37 -0.08 -0.11 -0.34 0.01 0.07 14 6 -0.03 0.00 0.01 -0.04 -0.01 0.02 -0.09 -0.01 0.02 15 1 0.20 0.04 -0.05 0.36 0.08 -0.11 0.35 0.01 -0.07 16 1 0.13 0.02 -0.08 0.30 0.07 -0.15 0.27 0.09 -0.14 22 23 24 A A A Frequencies -- 1132.4247 1176.4672 1247.8521 Red. masses -- 1.4927 1.2990 1.1550 Frc consts -- 1.1278 1.0593 1.0597 IR Inten -- 0.3236 3.2343 0.8783 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.03 0.04 0.02 -0.05 0.00 -0.05 2 1 0.07 -0.04 -0.04 0.04 0.17 0.05 -0.12 -0.20 -0.10 3 1 0.03 0.00 -0.02 0.04 0.06 0.14 -0.03 -0.01 -0.08 4 6 0.00 0.00 0.00 -0.06 0.07 -0.04 0.01 -0.03 0.02 5 1 0.01 -0.01 -0.01 0.20 0.60 0.13 0.26 0.55 0.21 6 6 0.00 0.00 0.00 -0.06 -0.07 -0.04 -0.01 -0.03 -0.02 7 1 -0.01 -0.01 0.01 0.20 -0.60 0.13 -0.26 0.55 -0.21 8 6 0.01 0.00 0.00 0.03 -0.04 0.02 0.05 0.00 0.05 9 1 -0.07 -0.04 0.04 0.04 -0.17 0.05 0.12 -0.20 0.10 10 1 -0.03 0.00 0.02 0.04 -0.06 0.14 0.03 -0.01 0.08 11 6 0.05 0.00 0.14 0.01 0.00 0.00 -0.01 0.00 0.00 12 1 -0.14 0.46 -0.12 -0.05 0.01 0.03 0.04 0.00 -0.03 13 1 0.03 -0.44 -0.17 -0.04 0.00 0.01 0.01 0.01 0.01 14 6 -0.05 0.00 -0.14 0.01 0.00 0.00 0.01 0.00 0.00 15 1 -0.03 -0.44 0.17 -0.04 0.00 0.01 -0.01 0.01 -0.01 16 1 0.14 0.46 0.12 -0.05 -0.01 0.03 -0.04 0.00 0.03 25 26 27 A A A Frequencies -- 1298.0918 1306.1442 1324.1692 Red. masses -- 1.1635 1.0427 1.1123 Frc consts -- 1.1551 1.0481 1.1491 IR Inten -- 4.1933 0.3233 23.8840 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.03 0.00 0.01 0.01 0.00 0.00 0.00 2 1 0.19 0.42 0.12 0.04 -0.02 -0.01 0.01 -0.02 -0.01 3 1 0.16 0.01 0.30 0.04 0.00 -0.02 -0.01 0.00 -0.02 4 6 -0.04 0.04 -0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 5 1 -0.18 -0.30 -0.16 0.00 -0.01 -0.01 0.00 0.01 0.00 6 6 -0.04 -0.04 -0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 7 1 -0.18 0.30 -0.16 0.00 0.01 -0.01 0.00 0.01 0.00 8 6 0.02 0.01 0.03 0.00 -0.01 0.01 0.00 0.00 0.00 9 1 0.19 -0.42 0.12 0.04 0.02 -0.01 -0.01 -0.02 0.01 10 1 0.16 -0.01 0.30 0.04 0.00 -0.02 0.01 0.00 0.02 11 6 0.01 0.00 0.00 0.00 0.04 0.00 0.01 0.07 0.00 12 1 -0.03 0.00 0.02 -0.08 0.43 -0.23 0.07 -0.39 0.28 13 1 -0.02 -0.01 0.00 0.11 0.44 0.22 -0.15 -0.41 -0.26 14 6 0.01 0.00 0.00 0.00 -0.04 0.00 -0.01 0.07 0.00 15 1 -0.02 0.01 0.00 0.11 -0.44 0.22 0.15 -0.41 0.26 16 1 -0.03 0.00 0.02 -0.08 -0.43 -0.23 -0.07 -0.39 -0.28 28 29 30 A A A Frequencies -- 1328.2392 1388.7313 1444.0552 Red. masses -- 1.1035 2.1705 3.9020 Frc consts -- 1.1470 2.4663 4.7941 IR Inten -- 9.6703 15.5333 1.3784 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.03 0.10 0.07 0.12 -0.03 0.08 0.06 2 1 0.15 0.44 0.09 -0.01 -0.32 -0.01 0.25 -0.08 -0.09 3 1 0.26 0.00 0.42 -0.25 0.06 -0.41 0.24 0.02 0.05 4 6 -0.02 -0.03 -0.03 -0.07 0.12 -0.07 -0.05 -0.21 -0.04 5 1 0.06 0.17 0.05 -0.15 -0.18 -0.18 0.09 0.03 -0.01 6 6 0.02 -0.03 0.03 -0.07 -0.12 -0.07 -0.05 0.21 -0.04 7 1 -0.06 0.17 -0.05 -0.15 0.18 -0.18 0.09 -0.03 -0.01 8 6 0.03 -0.02 0.03 0.10 -0.07 0.12 -0.03 -0.08 0.06 9 1 -0.15 0.44 -0.09 -0.01 0.32 -0.01 0.25 0.08 -0.09 10 1 -0.26 -0.01 -0.42 -0.25 -0.06 -0.41 0.24 -0.02 0.05 11 6 0.00 0.00 0.00 0.02 0.04 -0.01 0.07 0.26 -0.03 12 1 0.00 0.00 0.01 -0.05 -0.02 0.08 -0.14 -0.04 0.31 13 1 0.00 -0.02 -0.01 -0.08 -0.03 -0.02 -0.30 -0.05 -0.12 14 6 0.00 0.00 0.00 0.02 -0.04 -0.01 0.07 -0.26 -0.03 15 1 0.00 -0.02 0.01 -0.08 0.03 -0.02 -0.30 0.05 -0.12 16 1 0.00 0.00 -0.01 -0.05 0.02 0.08 -0.14 0.04 0.31 31 32 33 A A A Frequencies -- 1605.9649 1609.7335 2704.6783 Red. masses -- 8.9518 7.0482 1.0872 Frc consts -- 13.6030 10.7606 4.6858 IR Inten -- 1.6023 0.1674 0.7429 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.15 -0.13 -0.20 -0.18 -0.20 0.00 -0.01 0.01 2 1 -0.11 0.14 -0.02 -0.09 0.16 -0.09 -0.05 0.05 -0.14 3 1 -0.05 -0.09 -0.04 0.02 -0.16 0.09 0.01 0.08 0.00 4 6 0.14 0.35 0.12 0.25 0.21 0.23 0.00 0.00 0.00 5 1 -0.01 0.03 0.07 -0.08 -0.37 0.00 0.02 -0.02 0.03 6 6 0.14 -0.35 0.12 -0.25 0.21 -0.23 0.00 0.00 0.00 7 1 -0.01 -0.03 0.07 0.08 -0.37 0.00 -0.02 -0.02 -0.03 8 6 -0.12 0.15 -0.13 0.20 -0.18 0.20 0.00 -0.01 -0.01 9 1 -0.11 -0.13 -0.01 0.09 0.16 0.09 0.05 0.05 0.14 10 1 -0.05 0.09 -0.05 -0.02 -0.16 -0.09 -0.01 0.08 0.00 11 6 -0.01 0.39 0.01 -0.01 0.01 0.01 -0.02 0.00 -0.05 12 1 0.11 0.00 0.18 0.05 -0.03 -0.02 0.24 0.27 0.33 13 1 -0.08 0.00 -0.19 0.00 -0.02 -0.02 0.06 -0.26 0.39 14 6 -0.01 -0.39 0.01 0.01 0.01 -0.01 0.02 0.00 0.05 15 1 -0.08 0.00 -0.19 0.00 -0.02 0.02 -0.06 -0.26 -0.39 16 1 0.11 0.00 0.18 -0.06 -0.03 0.02 -0.24 0.27 -0.33 34 35 36 A A A Frequencies -- 2708.6888 2711.7339 2735.8070 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7090 4.7168 4.8809 IR Inten -- 26.4657 10.0064 86.9645 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.04 -0.01 0.04 -0.04 0.00 0.00 0.00 2 1 0.18 -0.16 0.53 0.17 -0.16 0.49 -0.01 0.01 -0.03 3 1 -0.05 -0.36 0.01 -0.05 -0.37 0.01 0.01 0.06 0.00 4 6 0.01 0.00 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 5 1 -0.09 0.08 -0.11 -0.11 0.10 -0.14 0.02 -0.02 0.02 6 6 0.01 0.00 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 7 1 -0.09 -0.08 -0.11 0.11 0.10 0.14 0.02 0.02 0.02 8 6 -0.01 -0.04 -0.04 0.01 0.04 0.04 0.00 0.00 0.00 9 1 0.18 0.16 0.53 -0.17 -0.16 -0.49 -0.01 -0.01 -0.03 10 1 -0.05 0.36 0.01 0.05 -0.37 -0.01 0.01 -0.06 0.00 11 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.03 0.00 0.06 12 1 -0.03 -0.03 -0.04 0.06 0.07 0.09 -0.24 -0.29 -0.34 13 1 0.00 0.02 -0.02 0.01 -0.07 0.10 -0.06 0.27 -0.39 14 6 0.00 0.00 0.00 0.01 0.00 0.01 0.03 0.00 0.06 15 1 0.00 -0.02 -0.02 -0.02 -0.07 -0.10 -0.06 -0.27 -0.39 16 1 -0.03 0.03 -0.04 -0.06 0.07 -0.09 -0.24 0.29 -0.34 37 38 39 A A A Frequencies -- 2752.0844 2758.4346 2762.5915 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7202 4.7288 IR Inten -- 65.8359 90.7365 28.1973 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.00 -0.02 0.00 -0.01 -0.03 -0.02 2 1 0.04 -0.03 0.11 0.02 -0.04 0.07 0.10 -0.13 0.32 3 1 -0.02 -0.16 0.01 0.04 0.28 -0.03 0.06 0.50 -0.05 4 6 -0.03 0.03 -0.03 0.01 -0.01 0.02 0.00 0.00 0.00 5 1 0.37 -0.32 0.47 -0.16 0.14 -0.20 0.02 -0.01 0.02 6 6 0.03 0.03 0.03 0.01 0.01 0.02 0.00 0.00 0.00 7 1 -0.37 -0.32 -0.47 -0.16 -0.14 -0.20 -0.02 -0.01 -0.02 8 6 0.00 0.02 0.01 0.00 0.02 0.00 0.01 -0.03 0.02 9 1 -0.04 -0.03 -0.11 0.02 0.04 0.07 -0.10 -0.13 -0.32 10 1 0.02 -0.16 -0.01 0.04 -0.28 -0.03 -0.06 0.50 0.05 11 6 0.00 0.00 0.00 0.01 0.03 -0.01 0.01 0.02 0.00 12 1 -0.01 -0.01 -0.02 -0.19 -0.20 -0.28 -0.11 -0.12 -0.16 13 1 0.01 -0.02 0.04 0.07 -0.21 0.36 0.04 -0.13 0.21 14 6 0.00 0.00 0.00 0.01 -0.03 -0.01 -0.01 0.02 0.00 15 1 -0.01 -0.02 -0.04 0.07 0.21 0.36 -0.04 -0.13 -0.21 16 1 0.01 -0.01 0.02 -0.19 0.20 -0.28 0.11 -0.12 0.16 40 41 42 A A A Frequencies -- 2763.7532 2771.6706 2774.1315 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8182 4.7523 4.7722 IR Inten -- 118.1352 24.7250 140.9666 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.02 -0.01 -0.03 -0.02 -0.01 -0.01 -0.01 2 1 0.07 -0.07 0.20 0.09 -0.12 0.29 0.06 -0.07 0.19 3 1 0.01 0.10 -0.01 0.06 0.51 -0.05 0.03 0.26 -0.03 4 6 -0.03 0.02 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 0.34 -0.29 0.42 -0.04 0.03 -0.04 0.04 -0.03 0.05 6 6 -0.03 -0.02 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 7 1 0.34 0.29 0.42 -0.04 -0.03 -0.04 -0.04 -0.03 -0.05 8 6 -0.01 0.00 -0.02 -0.01 0.03 -0.02 0.01 -0.01 0.01 9 1 0.07 0.07 0.20 0.09 0.12 0.29 -0.06 -0.07 -0.19 10 1 0.01 -0.10 -0.01 0.06 -0.51 -0.05 -0.03 0.26 0.03 11 6 0.00 0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.04 0.00 12 1 -0.07 -0.07 -0.11 0.12 0.13 0.18 0.21 0.22 0.31 13 1 0.03 -0.10 0.16 -0.04 0.12 -0.20 -0.07 0.22 -0.37 14 6 0.00 -0.01 -0.01 -0.01 0.02 0.00 0.01 -0.04 0.00 15 1 0.03 0.10 0.16 -0.04 -0.12 -0.20 0.07 0.22 0.37 16 1 -0.07 0.07 -0.11 0.12 -0.13 0.18 -0.21 0.22 -0.31 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 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 -- 410.23875 466.81526 734.94496 X 0.99964 -0.00008 0.02685 Y 0.00008 1.00000 0.00001 Z -0.02685 -0.00001 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18554 0.11785 Rotational constants (GHZ): 4.39925 3.86607 2.45561 1 imaginary frequencies ignored. Zero-point vibrational energy 339295.8 (Joules/Mol) 81.09365 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.68 288.49 391.80 510.87 585.34 (Kelvin) 672.56 852.36 952.46 1025.73 1146.37 1241.89 1292.00 1329.73 1333.82 1373.60 1400.70 1490.02 1507.61 1571.57 1572.11 1629.30 1692.67 1795.38 1867.66 1879.25 1905.18 1911.04 1998.07 2077.67 2310.62 2316.04 3891.42 3897.19 3901.58 3936.21 3959.63 3968.77 3974.75 3976.42 3987.81 3991.35 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= 0.249454 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 77.509 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 2.736 Vibration 2 0.638 1.839 2.128 Vibration 3 0.675 1.724 1.581 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 0.129069D-45 -45.889177 -105.663735 Total V=0 0.357117D+14 13.552810 31.206499 Vib (Bot) 0.328822D-58 -58.483039 -134.662174 Vib (Bot) 1 0.140001D+01 0.146130 0.336478 Vib (Bot) 2 0.994260D+00 -0.002500 -0.005756 Vib (Bot) 3 0.708853D+00 -0.149444 -0.344108 Vib (Bot) 4 0.517898D+00 -0.285756 -0.657978 Vib (Bot) 5 0.435910D+00 -0.360603 -0.830318 Vib (Bot) 6 0.361612D+00 -0.441757 -1.017183 Vib (Bot) 7 0.254012D+00 -0.595146 -1.370373 Vib (V=0) 0.909805D+01 0.958948 2.208060 Vib (V=0) 1 0.198661D+01 0.298114 0.686432 Vib (V=0) 2 0.161290D+01 0.207608 0.478036 Vib (V=0) 3 0.136745D+01 0.135912 0.312949 Vib (V=0) 4 0.121987D+01 0.086315 0.198747 Vib (V=0) 5 0.116334D+01 0.065706 0.151294 Vib (V=0) 6 0.111706D+01 0.048077 0.110700 Vib (V=0) 7 0.106082D+01 0.025643 0.059045 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134296D+06 5.128065 11.807805 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020656 -0.000005625 0.000006007 2 1 0.000002681 0.000001866 -0.000001920 3 1 0.000000674 -0.000000696 -0.000003834 4 6 0.000004509 0.000049611 0.000009685 5 1 0.000005725 0.000001797 -0.000005742 6 6 -0.000002713 -0.000044212 0.000005146 7 1 0.000001195 -0.000002887 -0.000001610 8 6 -0.000013211 0.000000537 0.000013923 9 1 -0.000001201 -0.000002250 0.000000014 10 1 0.000003752 0.000000325 -0.000006066 11 6 0.000004249 -0.000004034 -0.000008125 12 1 0.000007835 -0.000002388 -0.000003292 13 1 -0.000001917 0.000004640 0.000004903 14 6 0.000002269 0.000006255 -0.000011486 15 1 0.000011758 -0.000002390 -0.000000626 16 1 -0.000004949 -0.000000548 0.000003024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049611 RMS 0.000011345 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000043955 RMS 0.000005717 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 --- -0.10193 0.00172 0.00750 0.00995 0.01027 Eigenvalues --- 0.01718 0.01915 0.02329 0.02699 0.02798 Eigenvalues --- 0.03030 0.03066 0.03218 0.04148 0.04157 Eigenvalues --- 0.04302 0.04757 0.04799 0.05105 0.06052 Eigenvalues --- 0.06091 0.06242 0.07165 0.08993 0.10733 Eigenvalues --- 0.11016 0.12590 0.13264 0.25790 0.25891 Eigenvalues --- 0.25936 0.26063 0.26621 0.27253 0.27335 Eigenvalues --- 0.27569 0.27905 0.28108 0.40494 0.56161 Eigenvalues --- 0.56705 0.64391 Eigenvectors required to have negative eigenvalues: R11 R4 R14 R6 D43 1 0.59265 0.59264 -0.16018 0.15731 0.15621 D39 D2 D20 R8 R3 1 -0.15619 0.13977 -0.13976 -0.13637 -0.13636 Angle between quadratic step and forces= 73.63 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010707 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 2.05142 0.00000 0.00000 -0.00001 -0.00001 2.05141 R2 2.04453 0.00000 0.00000 0.00001 0.00001 2.04454 R3 2.60738 -0.00001 0.00000 0.00000 0.00000 2.60738 R4 3.99639 0.00001 0.00000 -0.00013 -0.00013 3.99626 R5 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R6 2.66654 0.00004 0.00000 0.00006 0.00006 2.66661 R7 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R8 2.60737 0.00000 0.00000 0.00001 0.00001 2.60738 R9 2.05142 0.00000 0.00000 -0.00001 -0.00001 2.05141 R10 2.04452 0.00000 0.00000 0.00001 0.00001 2.04454 R11 3.99631 0.00001 0.00000 -0.00005 -0.00005 3.99626 R12 2.04618 0.00000 0.00000 0.00001 0.00001 2.04619 R13 2.04721 0.00000 0.00000 -0.00001 -0.00001 2.04720 R14 2.61112 0.00000 0.00000 0.00003 0.00003 2.61114 R15 2.04721 0.00000 0.00000 -0.00001 -0.00001 2.04720 R16 2.04618 0.00000 0.00000 0.00001 0.00001 2.04619 A1 1.97861 0.00000 0.00000 0.00000 0.00000 1.97862 A2 2.12516 0.00000 0.00000 0.00005 0.00005 2.12521 A3 1.52527 0.00000 0.00000 0.00010 0.00010 1.52537 A4 2.11117 0.00000 0.00000 -0.00005 -0.00005 2.11113 A5 1.78141 0.00000 0.00000 -0.00007 -0.00007 1.78134 A6 1.74405 0.00000 0.00000 -0.00004 -0.00004 1.74401 A7 2.09687 0.00000 0.00000 -0.00001 -0.00001 2.09686 A8 2.10685 0.00000 0.00000 0.00000 0.00000 2.10684 A9 2.06547 0.00000 0.00000 -0.00001 -0.00001 2.06545 A10 2.06544 0.00000 0.00000 0.00001 0.00001 2.06545 A11 2.10686 0.00000 0.00000 -0.00002 -0.00002 2.10684 A12 2.09687 0.00000 0.00000 -0.00001 -0.00001 2.09686 A13 2.12518 0.00000 0.00000 0.00003 0.00003 2.12521 A14 2.11117 0.00000 0.00000 -0.00005 -0.00005 2.11113 A15 1.74401 0.00000 0.00000 0.00000 0.00000 1.74401 A16 1.97859 0.00000 0.00000 0.00003 0.00003 1.97862 A17 1.52526 0.00000 0.00000 0.00011 0.00011 1.52537 A18 1.78146 0.00000 0.00000 -0.00011 -0.00011 1.78134 A19 1.56389 0.00000 0.00000 0.00011 0.00011 1.56401 A20 1.57205 0.00000 0.00000 0.00004 0.00004 1.57209 A21 1.91791 0.00000 0.00000 -0.00001 -0.00001 1.91790 A22 1.99329 0.00000 0.00000 -0.00005 -0.00005 1.99325 A23 2.11020 0.00000 0.00000 -0.00007 -0.00007 2.11013 A24 2.10568 0.00000 0.00000 0.00006 0.00006 2.10574 A25 1.91787 0.00000 0.00000 0.00003 0.00003 1.91790 A26 1.57192 0.00000 0.00000 0.00016 0.00016 1.57209 A27 1.56408 0.00000 0.00000 -0.00007 -0.00007 1.56401 A28 2.10569 0.00000 0.00000 0.00005 0.00005 2.10574 A29 2.11018 0.00000 0.00000 -0.00006 -0.00006 2.11013 A30 1.99329 0.00000 0.00000 -0.00004 -0.00004 1.99325 D1 2.73938 0.00000 0.00000 0.00015 0.00015 2.73953 D2 -0.58422 0.00000 0.00000 -0.00003 -0.00003 -0.58425 D3 0.01206 0.00000 0.00000 0.00013 0.00013 0.01219 D4 2.97164 0.00000 0.00000 -0.00005 -0.00005 2.97159 D5 -1.91898 0.00000 0.00000 0.00026 0.00026 -1.91871 D6 1.04061 0.00000 0.00000 0.00008 0.00008 1.04069 D7 -0.92851 0.00000 0.00000 -0.00003 -0.00003 -0.92854 D8 -2.92180 0.00000 0.00000 0.00001 0.00001 -2.92179 D9 1.21715 0.00000 0.00000 -0.00007 -0.00007 1.21709 D10 1.04972 0.00000 0.00000 -0.00001 -0.00001 1.04971 D11 -0.94358 0.00000 0.00000 0.00004 0.00004 -0.94354 D12 -3.08781 0.00000 0.00000 -0.00004 -0.00004 -3.08785 D13 -3.05435 0.00000 0.00000 -0.00010 -0.00010 -3.05445 D14 1.23555 0.00000 0.00000 -0.00005 -0.00005 1.23549 D15 -0.90869 0.00000 0.00000 -0.00013 -0.00013 -0.90882 D16 -2.96268 0.00000 0.00000 0.00006 0.00006 -2.96261 D17 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D18 0.00012 0.00000 0.00000 -0.00012 -0.00012 0.00000 D19 2.96284 0.00000 0.00000 -0.00023 -0.00023 2.96261 D20 0.58406 0.00000 0.00000 0.00019 0.00019 0.58425 D21 -2.97181 0.00001 0.00000 0.00022 0.00022 -2.97159 D22 -1.04075 0.00000 0.00000 0.00006 0.00006 -1.04069 D23 -2.73961 0.00000 0.00000 0.00008 0.00008 -2.73953 D24 -0.01229 0.00000 0.00000 0.00010 0.00010 -0.01219 D25 1.91877 0.00000 0.00000 -0.00006 -0.00006 1.91871 D26 0.90891 0.00000 0.00000 -0.00009 -0.00009 0.90882 D27 -1.23527 0.00000 0.00000 -0.00022 -0.00022 -1.23549 D28 3.05462 0.00000 0.00000 -0.00018 -0.00018 3.05445 D29 -1.21695 0.00000 0.00000 -0.00014 -0.00014 -1.21709 D30 2.92205 0.00000 0.00000 -0.00027 -0.00027 2.92179 D31 0.92876 0.00000 0.00000 -0.00022 -0.00022 0.92854 D32 3.08804 0.00000 0.00000 -0.00018 -0.00018 3.08785 D33 0.94385 0.00000 0.00000 -0.00031 -0.00031 0.94354 D34 -1.04944 0.00000 0.00000 -0.00027 -0.00027 -1.04971 D35 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 D36 1.78810 0.00000 0.00000 0.00037 0.00037 1.78847 D37 -1.78065 0.00000 0.00000 0.00022 0.00022 -1.78043 D38 1.78021 0.00000 0.00000 0.00022 0.00022 1.78043 D39 -2.71476 0.00001 0.00000 0.00047 0.00047 -2.71429 D40 -0.00032 0.00000 0.00000 0.00032 0.00032 0.00000 D41 -1.78852 0.00000 0.00000 0.00005 0.00005 -1.78847 D42 -0.00030 0.00000 0.00000 0.00030 0.00030 0.00000 D43 2.71414 0.00000 0.00000 0.00015 0.00015 2.71429 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000361 0.001800 YES RMS Displacement 0.000107 0.001200 YES Predicted change in Energy=-9.610644D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0819 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3798 -DE/DX = 0.0 ! ! R4 R(1,11) 2.1148 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R6 R(4,6) 1.4111 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0897 -DE/DX = 0.0 ! ! R8 R(6,8) 1.3798 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0856 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0819 -DE/DX = 0.0 ! ! R11 R(8,14) 2.1148 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0828 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0833 -DE/DX = 0.0 ! ! R14 R(11,14) 1.3817 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0833 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0828 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.3662 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7625 -DE/DX = 0.0 ! ! A3 A(2,1,11) 87.3914 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.9614 -DE/DX = 0.0 ! ! A5 A(3,1,11) 102.0673 -DE/DX = 0.0 ! ! A6 A(4,1,11) 99.9265 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.1417 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.7134 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.3424 -DE/DX = 0.0 ! ! A10 A(4,6,7) 118.3412 -DE/DX = 0.0 ! ! A11 A(4,6,8) 120.7141 -DE/DX = 0.0 ! ! A12 A(7,6,8) 120.1416 -DE/DX = 0.0 ! ! A13 A(6,8,9) 121.7638 -DE/DX = 0.0 ! ! A14 A(6,8,10) 120.9613 -DE/DX = 0.0 ! ! A15 A(6,8,14) 99.9245 -DE/DX = 0.0 ! ! A16 A(9,8,10) 113.3649 -DE/DX = 0.0 ! ! A17 A(9,8,14) 87.3911 -DE/DX = 0.0 ! ! A18 A(10,8,14) 102.0699 -DE/DX = 0.0 ! ! A19 A(1,11,12) 89.6044 -DE/DX = 0.0 ! ! A20 A(1,11,13) 90.0716 -DE/DX = 0.0 ! ! A21 A(1,11,14) 109.8883 -DE/DX = 0.0 ! ! A22 A(12,11,13) 114.2072 -DE/DX = 0.0 ! ! A23 A(12,11,14) 120.9057 -DE/DX = 0.0 ! ! A24 A(13,11,14) 120.6465 -DE/DX = 0.0 ! ! A25 A(8,14,11) 109.8859 -DE/DX = 0.0 ! ! A26 A(8,14,15) 90.0646 -DE/DX = 0.0 ! ! A27 A(8,14,16) 89.6151 -DE/DX = 0.0 ! ! A28 A(11,14,15) 120.6473 -DE/DX = 0.0 ! ! A29 A(11,14,16) 120.9047 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.2071 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 156.9549 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -33.4733 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.6909 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 170.2626 -DE/DX = 0.0 ! ! D5 D(11,1,4,5) -109.9493 -DE/DX = 0.0 ! ! D6 D(11,1,4,6) 59.6225 -DE/DX = 0.0 ! ! D7 D(2,1,11,12) -53.1995 -DE/DX = 0.0 ! ! D8 D(2,1,11,13) -167.4068 -DE/DX = 0.0 ! ! D9 D(2,1,11,14) 69.7376 -DE/DX = 0.0 ! ! D10 D(3,1,11,12) 60.1444 -DE/DX = 0.0 ! ! D11 D(3,1,11,13) -54.063 -DE/DX = 0.0 ! ! D12 D(3,1,11,14) -176.9185 -DE/DX = 0.0 ! ! D13 D(4,1,11,12) -175.0011 -DE/DX = 0.0 ! ! D14 D(4,1,11,13) 70.7915 -DE/DX = 0.0 ! ! D15 D(4,1,11,14) -52.064 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -169.7489 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 0.003 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) 0.0066 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) 169.7584 -DE/DX = 0.0 ! ! D20 D(4,6,8,9) 33.4641 -DE/DX = 0.0 ! ! D21 D(4,6,8,10) -170.2722 -DE/DX = 0.0 ! ! D22 D(4,6,8,14) -59.6304 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) -156.968 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) -0.7043 -DE/DX = 0.0 ! ! D25 D(7,6,8,14) 109.9375 -DE/DX = 0.0 ! ! D26 D(6,8,14,11) 52.077 -DE/DX = 0.0 ! ! D27 D(6,8,14,15) -70.7758 -DE/DX = 0.0 ! ! D28 D(6,8,14,16) 175.017 -DE/DX = 0.0 ! ! D29 D(9,8,14,11) -69.7259 -DE/DX = 0.0 ! ! D30 D(9,8,14,15) 167.4213 -DE/DX = 0.0 ! ! D31 D(9,8,14,16) 53.2142 -DE/DX = 0.0 ! ! D32 D(10,8,14,11) 176.9315 -DE/DX = 0.0 ! ! D33 D(10,8,14,15) 54.0787 -DE/DX = 0.0 ! ! D34 D(10,8,14,16) -60.1284 -DE/DX = 0.0 ! ! D35 D(1,11,14,8) -0.007 -DE/DX = 0.0 ! ! D36 D(1,11,14,15) 102.4505 -DE/DX = 0.0 ! ! D37 D(1,11,14,16) -102.0237 -DE/DX = 0.0 ! ! D38 D(12,11,14,8) 101.9983 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) -155.5442 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) -0.0184 -DE/DX = 0.0 ! ! D41 D(13,11,14,8) -102.4746 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) -0.0172 -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 Wed Jan 18 13:29:17 2017.