Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9032. 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 01-Dec-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\mp3214\3rdyearcomp\Exercise 1\TSFINAL.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity gfprint integral=grid=ult rafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,14=-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=4,14=-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=1,14=-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 -0.62725 1.53786 0.53704 C -1.39877 2.62755 0.53719 C -2.86716 2.62755 0.53702 C -3.63866 1.53786 0.53719 H 0.45253 1.58049 0.53711 H -0.9483 3.62527 0.53742 H -3.31764 3.62525 0.53669 H -4.71844 1.58048 0.53693 H -3.25365 0.52811 0.5374 H -1.01225 0.52811 0.53673 C -1.41501 1.52131 -1.32959 C -2.74212 1.52164 -1.32955 H -0.81783 0.61945 -1.32924 H -0.81809 2.42333 -1.32964 H -3.33816 2.42344 -1.32929 H -3.34 0.61945 -1.3297 Add virtual bond connecting atoms C11 and C1 Dist= 3.83D+00. Add virtual bond connecting atoms H13 and H10 Dist= 3.55D+00. Add virtual bond connecting atoms H14 and C2 Dist= 3.71D+00. Add virtual bond connecting atoms H15 and C3 Dist= 3.66D+00. Add virtual bond connecting atoms H16 and H9 Dist= 3.54D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3352 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0806 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.0807 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.0261 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4684 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0947 calculate D2E/DX2 analytically ! ! R7 R(2,14) 1.9657 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3352 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.0947 calculate D2E/DX2 analytically ! ! R10 R(3,15) 1.9356 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.0806 calculate D2E/DX2 analytically ! ! R12 R(4,9) 1.0807 calculate D2E/DX2 analytically ! ! R13 R(9,16) 1.8713 calculate D2E/DX2 analytically ! ! R14 R(10,13) 1.8783 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.3271 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0817 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0816 calculate D2E/DX2 analytically ! ! R18 R(12,15) 1.081 calculate D2E/DX2 analytically ! ! R19 R(12,16) 1.0823 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 123.0388 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 123.8293 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 77.4143 calculate D2E/DX2 analytically ! ! A4 A(5,1,10) 113.1319 calculate D2E/DX2 analytically ! ! A5 A(5,1,11) 112.8853 calculate D2E/DX2 analytically ! ! A6 A(10,1,11) 81.5807 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 125.2992 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 120.401 calculate D2E/DX2 analytically ! ! A9 A(1,2,14) 75.1907 calculate D2E/DX2 analytically ! ! A10 A(3,2,6) 114.2997 calculate D2E/DX2 analytically ! ! A11 A(3,2,14) 107.1753 calculate D2E/DX2 analytically ! ! A12 A(6,2,14) 88.4716 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 125.2991 calculate D2E/DX2 analytically ! ! A14 A(2,3,7) 114.2999 calculate D2E/DX2 analytically ! ! A15 A(2,3,15) 104.0903 calculate D2E/DX2 analytically ! ! A16 A(4,3,7) 120.4009 calculate D2E/DX2 analytically ! ! A17 A(4,3,15) 76.906 calculate D2E/DX2 analytically ! ! A18 A(7,3,15) 89.7526 calculate D2E/DX2 analytically ! ! A19 A(3,4,8) 123.0386 calculate D2E/DX2 analytically ! ! A20 A(3,4,9) 123.8293 calculate D2E/DX2 analytically ! ! A21 A(8,4,9) 113.1321 calculate D2E/DX2 analytically ! ! A22 A(4,9,16) 86.4316 calculate D2E/DX2 analytically ! ! A23 A(1,10,13) 85.2948 calculate D2E/DX2 analytically ! ! A24 A(1,11,12) 112.8785 calculate D2E/DX2 analytically ! ! A25 A(1,11,13) 77.9862 calculate D2E/DX2 analytically ! ! A26 A(1,11,14) 77.2126 calculate D2E/DX2 analytically ! ! A27 A(12,11,13) 123.525 calculate D2E/DX2 analytically ! ! A28 A(12,11,14) 123.4809 calculate D2E/DX2 analytically ! ! A29 A(13,11,14) 112.9941 calculate D2E/DX2 analytically ! ! A30 A(11,12,15) 123.4769 calculate D2E/DX2 analytically ! ! A31 A(11,12,16) 123.5186 calculate D2E/DX2 analytically ! ! A32 A(15,12,16) 113.0046 calculate D2E/DX2 analytically ! ! A33 A(10,13,11) 89.0673 calculate D2E/DX2 analytically ! ! A34 A(2,14,11) 85.6164 calculate D2E/DX2 analytically ! ! A35 A(3,15,12) 87.3652 calculate D2E/DX2 analytically ! ! A36 A(9,16,12) 90.8628 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 179.9961 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,6) -0.0013 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,14) 79.2148 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,3) 0.0025 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,6) -179.9948 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,14) -100.7788 calculate D2E/DX2 analytically ! ! D7 D(11,1,2,3) 70.7202 calculate D2E/DX2 analytically ! ! D8 D(11,1,2,6) -109.2772 calculate D2E/DX2 analytically ! ! D9 D(11,1,2,14) -30.0611 calculate D2E/DX2 analytically ! ! D10 D(2,1,10,13) 94.5659 calculate D2E/DX2 analytically ! ! D11 D(5,1,10,13) -85.4282 calculate D2E/DX2 analytically ! ! D12 D(11,1,10,13) 25.9341 calculate D2E/DX2 analytically ! ! D13 D(2,1,11,12) -56.726 calculate D2E/DX2 analytically ! ! D14 D(2,1,11,13) -178.2653 calculate D2E/DX2 analytically ! ! D15 D(2,1,11,14) 64.4869 calculate D2E/DX2 analytically ! ! D16 D(5,1,11,12) -177.5309 calculate D2E/DX2 analytically ! ! D17 D(5,1,11,13) 60.9298 calculate D2E/DX2 analytically ! ! D18 D(5,1,11,14) -56.318 calculate D2E/DX2 analytically ! ! D19 D(10,1,11,12) 70.8409 calculate D2E/DX2 analytically ! ! D20 D(10,1,11,13) -50.6984 calculate D2E/DX2 analytically ! ! D21 D(10,1,11,14) -167.9462 calculate D2E/DX2 analytically ! ! D22 D(1,2,3,4) 0.0265 calculate D2E/DX2 analytically ! ! D23 D(1,2,3,7) -179.9716 calculate D2E/DX2 analytically ! ! D24 D(1,2,3,15) -83.7457 calculate D2E/DX2 analytically ! ! D25 D(6,2,3,4) -179.976 calculate D2E/DX2 analytically ! ! D26 D(6,2,3,7) 0.0259 calculate D2E/DX2 analytically ! ! D27 D(6,2,3,15) 96.2518 calculate D2E/DX2 analytically ! ! D28 D(14,2,3,4) 83.7708 calculate D2E/DX2 analytically ! ! D29 D(14,2,3,7) -96.2272 calculate D2E/DX2 analytically ! ! D30 D(14,2,3,15) -0.0014 calculate D2E/DX2 analytically ! ! D31 D(1,2,14,11) 66.7024 calculate D2E/DX2 analytically ! ! D32 D(3,2,14,11) -56.246 calculate D2E/DX2 analytically ! ! D33 D(6,2,14,11) -171.2464 calculate D2E/DX2 analytically ! ! D34 D(2,3,4,8) -179.9925 calculate D2E/DX2 analytically ! ! D35 D(2,3,4,9) -0.0049 calculate D2E/DX2 analytically ! ! D36 D(7,3,4,8) 0.0054 calculate D2E/DX2 analytically ! ! D37 D(7,3,4,9) 179.993 calculate D2E/DX2 analytically ! ! D38 D(15,3,4,8) -81.8537 calculate D2E/DX2 analytically ! ! D39 D(15,3,4,9) 98.1339 calculate D2E/DX2 analytically ! ! D40 D(2,3,15,12) 56.1137 calculate D2E/DX2 analytically ! ! D41 D(4,3,15,12) -67.4794 calculate D2E/DX2 analytically ! ! D42 D(7,3,15,12) 171.1504 calculate D2E/DX2 analytically ! ! D43 D(3,4,9,16) -91.4759 calculate D2E/DX2 analytically ! ! D44 D(8,4,9,16) 88.5128 calculate D2E/DX2 analytically ! ! D45 D(4,9,16,12) 54.3864 calculate D2E/DX2 analytically ! ! D46 D(1,10,13,11) -54.1431 calculate D2E/DX2 analytically ! ! D47 D(1,11,12,15) 89.4704 calculate D2E/DX2 analytically ! ! D48 D(1,11,12,16) -90.5243 calculate D2E/DX2 analytically ! ! D49 D(13,11,12,15) 179.9609 calculate D2E/DX2 analytically ! ! D50 D(13,11,12,16) -0.0338 calculate D2E/DX2 analytically ! ! D51 D(14,11,12,15) -0.018 calculate D2E/DX2 analytically ! ! D52 D(14,11,12,16) 179.9873 calculate D2E/DX2 analytically ! ! D53 D(1,11,13,10) 26.1342 calculate D2E/DX2 analytically ! ! D54 D(12,11,13,10) -83.4878 calculate D2E/DX2 analytically ! ! D55 D(14,11,13,10) 96.493 calculate D2E/DX2 analytically ! ! D56 D(1,11,14,2) -36.8717 calculate D2E/DX2 analytically ! ! D57 D(12,11,14,2) 72.2673 calculate D2E/DX2 analytically ! ! D58 D(13,11,14,2) -107.7136 calculate D2E/DX2 analytically ! ! D59 D(11,12,15,3) -74.8382 calculate D2E/DX2 analytically ! ! D60 D(16,12,15,3) 105.157 calculate D2E/DX2 analytically ! ! D61 D(11,12,16,9) 86.2551 calculate D2E/DX2 analytically ! ! D62 D(15,12,16,9) -93.7401 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 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 -0.627245 1.537865 0.537038 2 6 0 -1.398774 2.627554 0.537190 3 6 0 -2.867155 2.627547 0.537017 4 6 0 -3.638664 1.537859 0.537187 5 1 0 0.452527 1.580492 0.537113 6 1 0 -0.948301 3.625267 0.537422 7 1 0 -3.317641 3.625253 0.536691 8 1 0 -4.718435 1.580476 0.536931 9 1 0 -3.253646 0.528111 0.537397 10 1 0 -1.012250 0.528112 0.536728 11 6 0 -1.415009 1.521313 -1.329590 12 6 0 -2.742116 1.521639 -1.329554 13 1 0 -0.817830 0.619449 -1.329236 14 1 0 -0.818090 2.423331 -1.329644 15 1 0 -3.338161 2.423437 -1.329292 16 1 0 -3.340003 0.619447 -1.329700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335170 0.000000 3 C 2.490904 1.468381 0.000000 4 C 3.011419 2.490892 1.335158 0.000000 5 H 1.080613 2.126888 3.480893 4.091413 0.000000 6 H 2.111948 1.094695 2.162740 3.405191 2.478593 7 H 3.405205 2.162742 1.094694 2.111935 4.288964 8 H 4.091412 3.480879 2.126875 1.080612 5.170962 9 H 2.813820 2.801466 2.134715 1.080662 3.852691 10 H 1.080662 2.134727 2.801482 2.813830 1.803628 11 C 2.026116 2.170000 2.610882 2.903408 2.641168 12 C 2.820834 2.551930 2.173190 2.070938 3.700493 13 H 2.088729 2.802415 3.422732 3.504871 2.453705 14 H 2.074843 1.965699 2.779352 3.496393 2.410317 15 H 3.408297 2.699377 1.935618 2.087653 4.308519 16 H 3.418663 3.359485 2.782208 2.101891 4.334960 6 7 8 9 10 6 H 0.000000 7 H 2.369340 0.000000 8 H 4.288949 2.478576 0.000000 9 H 3.860957 3.097803 1.803629 0.000000 10 H 3.097815 3.860973 3.852697 2.241396 0.000000 11 C 2.851345 3.395523 3.794737 2.802263 2.152163 12 C 3.335958 2.870417 2.719020 2.175837 2.731765 13 H 3.540674 4.331928 4.429546 3.070157 1.878288 14 H 2.224307 3.342990 4.405361 3.606888 2.667002 15 H 3.261969 2.219611 2.469520 2.661566 3.533291 16 H 4.270987 3.538189 2.511566 1.871323 2.985017 11 12 13 14 15 11 C 0.000000 12 C 1.327107 0.000000 13 H 1.081657 2.125282 0.000000 14 H 1.081642 2.124835 1.803882 0.000000 15 H 2.124227 1.080976 3.099426 2.520071 0.000000 16 H 2.125786 1.082321 2.522173 3.100652 1.803991 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.461860 -0.482522 0.607665 2 6 0 -0.670876 -0.970160 -0.351101 3 6 0 0.795747 -0.898763 -0.359060 4 6 0 1.545976 -0.336544 0.591577 5 1 0 -2.539544 -0.555510 0.576151 6 1 0 -1.102152 -1.472847 -1.222687 7 1 0 1.264330 -1.357247 -1.235746 8 1 0 2.625245 -0.304463 0.548320 9 1 0 1.142553 0.131019 1.478406 10 1 0 -1.096202 0.022857 1.490114 11 6 0 -0.759516 1.196924 -0.281895 12 6 0 0.566016 1.261123 -0.289287 13 1 0 -1.372825 1.602097 0.511622 14 1 0 -1.338866 0.733481 -1.068993 15 1 0 1.178219 0.855389 -1.082444 16 1 0 1.146321 1.724873 0.497861 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1940438 3.9572760 2.8672211 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.762514672062 -0.911835001232 1.148321354591 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.267771362340 -1.833336036121 -0.663484678383 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 C3 Shell 3 SP 6 bf 9 - 12 1.503743773486 -1.698416203008 -0.678525931605 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 C4 Shell 4 SP 6 bf 13 - 16 2.921471166616 -0.635976210995 1.117919212213 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 17 - 17 -4.799043577312 -1.049762132727 1.088768479812 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 -2.082766309489 -2.783278314408 -2.310543941360 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 H7 Shell 7 S 6 bf 19 - 19 2.389237205637 -2.564825725623 -2.335221246185 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 H8 Shell 8 S 6 bf 20 - 20 4.960993739482 -0.575350861135 1.036174976346 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 H9 Shell 9 S 6 bf 21 - 21 2.159111614244 0.247589804239 2.793781803409 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 -2.071520757631 0.043194348351 2.815907413451 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 -1.435278080481 2.261859377798 -0.532704525320 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 C12 Shell 12 SP 6 bf 27 - 30 1.069615705491 2.383177893246 -0.546673627592 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 31 - 31 -2.594262946786 3.027524422503 0.966825782457 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 H14 Shell 14 S 6 bf 32 - 32 -2.530090460391 1.386078121553 -2.020103588636 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 H15 Shell 15 S 6 bf 33 - 33 2.226510336930 1.616450427556 -2.045522004520 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 2.166231971061 3.259536991566 0.940821501799 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 148.6175862329 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) = 0.204428864579 A.U. after 15 cycles NFock= 14 Conv=0.68D-08 -V/T= 1.0097 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=1.61D-02 Max=8.45D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.72D-03 Max=3.65D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.88D-04 Max=4.27D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.06D-04 Max=8.72D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.79D-05 Max=1.26D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.81D-06 Max=1.93D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.31D-07 Max=4.45D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=9.21D-08 Max=8.48D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 9 RMS=1.66D-08 Max=1.12D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.93D-09 Max=1.46D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.12569 -0.98424 -0.92028 -0.81876 -0.73347 Alpha occ. eigenvalues -- -0.67973 -0.63339 -0.59038 -0.54047 -0.52522 Alpha occ. eigenvalues -- -0.51795 -0.46267 -0.44598 -0.43653 -0.41900 Alpha occ. eigenvalues -- -0.33859 -0.30583 Alpha virt. eigenvalues -- 0.01232 0.06282 0.08274 0.16435 0.18908 Alpha virt. eigenvalues -- 0.21075 0.21241 0.21380 0.21558 0.22425 Alpha virt. eigenvalues -- 0.22573 0.22914 0.23281 0.24319 0.25100 Alpha virt. eigenvalues -- 0.25391 0.25628 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.12569 -0.98424 -0.92028 -0.81876 -0.73347 1 1 C 1S 0.32376 -0.43544 -0.18249 0.36587 -0.10241 2 1PX 0.10042 -0.01684 -0.05263 -0.09326 -0.02618 3 1PY 0.01845 0.00428 0.11786 0.05127 0.18146 4 1PZ -0.08422 0.08697 0.06679 0.12911 0.07484 5 2 C 1S 0.38192 -0.26878 -0.36113 -0.26081 -0.19987 6 1PX 0.03419 0.20748 -0.03765 -0.20899 0.13032 7 1PY 0.09832 -0.05945 0.06053 0.07392 0.06401 8 1PZ 0.06486 -0.07986 -0.03575 0.20969 -0.03745 9 3 C 1S 0.37384 0.31683 -0.33064 -0.25033 0.21574 10 1PX -0.04878 0.19199 0.05173 0.21036 0.14090 11 1PY 0.09058 0.07786 0.06886 0.09389 -0.06663 12 1PZ 0.06264 0.08205 -0.02787 0.21062 0.01513 13 4 C 1S 0.30751 0.45722 -0.14013 0.37694 0.09047 14 1PX -0.10193 -0.02825 0.04029 0.08837 0.00486 15 1PY 0.00482 -0.01789 0.11393 0.05415 -0.18540 16 1PZ -0.07927 -0.09477 0.05863 0.12450 -0.09018 17 5 H 1S 0.10653 -0.19425 -0.06421 0.21778 -0.03894 18 6 H 1S 0.12588 -0.11645 -0.15765 -0.18581 -0.12010 19 7 H 1S 0.12277 0.13501 -0.14387 -0.18077 0.14268 20 8 H 1S 0.09921 0.19906 -0.04536 0.22243 0.04240 21 9 H 1S 0.14564 0.17104 -0.01110 0.23573 -0.05874 22 10 H 1S 0.15240 -0.16465 -0.02525 0.23375 0.03988 23 11 C 1S 0.34313 -0.17304 0.45887 -0.09911 0.38016 24 1PX 0.07571 0.10875 0.15529 -0.09969 -0.27966 25 1PY -0.08314 0.05618 0.07096 -0.00448 0.01027 26 1PZ 0.01750 -0.01653 0.01015 0.10103 0.01663 27 12 C 1S 0.33906 0.14035 0.47072 -0.11721 -0.37688 28 1PX -0.06917 0.12766 -0.15187 0.08796 -0.27527 29 1PY -0.08828 -0.04470 0.05122 0.00825 -0.03333 30 1PZ 0.01649 0.01115 0.01333 0.09915 -0.02027 31 13 H 1S 0.14016 -0.11662 0.18770 0.04262 0.28797 32 14 H 1S 0.17016 -0.13527 0.13677 -0.06406 0.24221 33 15 H 1S 0.16930 0.12852 0.14656 -0.07754 -0.23602 34 16 H 1S 0.13757 0.10436 0.19604 0.03140 -0.28845 6 7 8 9 10 O O O O O Eigenvalues -- -0.67973 -0.63339 -0.59038 -0.54047 -0.52522 1 1 C 1S 0.26464 -0.05939 -0.00777 -0.02314 0.06059 2 1PX -0.13462 0.34497 -0.13373 -0.08833 0.43471 3 1PY 0.09431 0.06676 0.03610 0.27971 0.03576 4 1PZ 0.29111 0.14848 0.18005 0.23516 0.11786 5 2 C 1S -0.25617 0.04267 0.06436 -0.04427 0.04853 6 1PX 0.13888 0.30449 0.08574 0.25468 0.05491 7 1PY 0.04062 0.08063 -0.25595 0.06742 0.09236 8 1PZ 0.13578 0.23159 -0.21136 -0.25661 0.20274 9 3 C 1S 0.25515 0.03656 0.05538 -0.03585 -0.06275 10 1PX 0.12682 -0.30893 -0.06746 -0.26600 -0.03555 11 1PY -0.02405 0.04588 -0.25898 0.06036 -0.13965 12 1PZ -0.12941 0.24147 -0.20799 -0.22238 -0.26739 13 4 C 1S -0.26715 -0.04508 -0.00545 -0.01611 -0.02334 14 1PX -0.14165 -0.33308 0.13434 -0.00620 0.51564 15 1PY -0.10426 0.02593 0.05434 0.28586 0.03139 16 1PZ -0.27920 0.16107 0.18100 0.24640 0.02727 17 5 H 1S 0.20572 -0.25539 0.08419 0.03698 -0.28789 18 6 H 1S -0.23315 -0.20187 0.20552 0.03527 -0.13511 19 7 H 1S 0.22419 -0.20734 0.19752 0.01563 0.15346 20 8 H 1S -0.21573 -0.23843 0.08725 -0.00958 0.36327 21 9 H 1S -0.25140 0.15804 0.10969 0.21784 -0.11188 22 10 H 1S 0.26053 0.15339 0.10714 0.19127 0.19811 23 11 C 1S -0.13695 -0.02651 0.01927 -0.05382 -0.01623 24 1PX 0.09092 0.07840 -0.02234 -0.27240 0.14383 25 1PY 0.02187 0.01200 0.25128 -0.20099 -0.04404 26 1PZ 0.07609 0.18579 0.32409 -0.15357 -0.00529 27 12 C 1S 0.13084 -0.05150 0.02374 -0.06000 0.01918 28 1PX 0.09633 -0.09446 0.00431 0.28252 -0.09233 29 1PY -0.01249 -0.00184 0.25191 -0.18028 -0.01071 30 1PZ -0.05754 0.18734 0.32210 -0.15518 -0.11364 31 13 H 1S -0.03304 0.04630 0.24754 -0.02386 -0.07621 32 14 H 1S -0.15343 -0.15620 -0.19574 0.20708 -0.06788 33 15 H 1S 0.14308 -0.17223 -0.19204 0.20164 0.04705 34 16 H 1S 0.04038 0.02843 0.24929 -0.02957 -0.08335 11 12 13 14 15 O O O O O Eigenvalues -- -0.51795 -0.46267 -0.44598 -0.43653 -0.41900 1 1 C 1S -0.05648 0.04566 0.01097 0.01477 0.00946 2 1PX 0.25596 -0.06813 -0.04629 0.31140 0.03044 3 1PY 0.06561 -0.14309 -0.25582 -0.04796 0.15167 4 1PZ -0.20951 -0.30064 0.12224 0.20969 0.14208 5 2 C 1S 0.02819 -0.10003 0.03785 -0.04938 -0.00814 6 1PX -0.13632 0.00543 0.21871 -0.35511 0.05367 7 1PY 0.14297 0.19749 -0.23695 -0.21809 0.05593 8 1PZ 0.09744 0.29915 0.25698 -0.04471 -0.13168 9 3 C 1S -0.00753 0.10026 0.03066 -0.05161 0.01429 10 1PX 0.12582 0.02591 -0.19554 0.37655 0.01411 11 1PY 0.09790 -0.21761 -0.24245 -0.17585 -0.04629 12 1PZ -0.04082 -0.28998 0.24833 -0.02863 0.13863 13 4 C 1S -0.07925 -0.04566 0.00668 0.01365 -0.01334 14 1PX 0.00688 -0.08814 0.09329 -0.29217 0.07384 15 1PY 0.05631 0.12387 -0.23244 -0.09103 -0.14042 16 1PZ -0.22829 0.31514 0.10042 0.18157 -0.15789 17 5 H 1S -0.21816 0.09522 0.06451 -0.25494 -0.03152 18 6 H 1S -0.05318 -0.32488 -0.12382 0.21156 0.05512 19 7 H 1S 0.02600 0.32874 -0.12814 0.19427 -0.07583 20 8 H 1S -0.03118 -0.10321 0.07879 -0.24601 0.05644 21 9 H 1S -0.14383 0.24696 -0.05019 0.20087 -0.15173 22 10 H 1S -0.06089 -0.23857 -0.03427 0.22686 0.13254 23 11 C 1S -0.02926 0.01714 0.06679 0.01846 -0.02487 24 1PX -0.46244 -0.01205 -0.23788 -0.02805 0.02470 25 1PY 0.00063 -0.08079 0.27856 0.04555 -0.24417 26 1PZ 0.20410 -0.16060 -0.25602 -0.17215 -0.37843 27 12 C 1S -0.02162 -0.01355 0.06649 0.01878 0.02407 28 1PX 0.47464 -0.01197 0.20528 0.02287 0.01688 29 1PY 0.06035 0.09151 0.28583 0.06736 0.23473 30 1PZ 0.16629 0.15060 -0.26710 -0.13967 0.39273 31 13 H 1S 0.26833 -0.12316 0.08222 -0.05308 -0.32658 32 14 H 1S 0.06298 0.12658 0.15848 0.09692 0.29525 33 15 H 1S 0.09569 -0.12101 0.16455 0.07045 -0.29577 34 16 H 1S 0.26465 0.12647 0.06967 -0.02618 0.33349 16 17 18 19 20 O O V V V Eigenvalues -- -0.33859 -0.30583 0.01232 0.06282 0.08274 1 1 C 1S -0.00141 0.06096 0.01570 0.01996 0.02170 2 1PX 0.03182 0.04587 -0.01660 0.01677 -0.00835 3 1PY -0.44766 0.18439 0.49955 -0.10389 0.37544 4 1PZ 0.25800 -0.07959 -0.26198 0.05732 -0.19605 5 2 C 1S -0.00407 0.05723 0.00457 0.00820 0.00547 6 1PX 0.01828 -0.02178 0.01575 -0.07523 -0.02425 7 1PY -0.29154 0.37689 -0.35325 0.37782 -0.33497 8 1PZ 0.16979 -0.15669 0.19900 -0.17734 0.20938 9 3 C 1S 0.01215 0.05325 0.00580 -0.00858 -0.00462 10 1PX -0.01439 -0.01382 0.02434 -0.02841 -0.05453 11 1PY 0.35536 0.31797 -0.33813 -0.40791 0.32101 12 1PZ -0.19802 -0.12644 0.19433 0.19584 -0.19854 13 4 C 1S 0.00904 0.05601 0.01757 -0.02223 -0.02196 14 1PX -0.02528 -0.06267 -0.03835 0.00467 0.02920 15 1PY 0.48400 0.11387 0.50629 0.14863 -0.34529 16 1PZ -0.27454 -0.04497 -0.26571 -0.07979 0.18147 17 5 H 1S -0.00542 -0.01626 -0.00296 -0.00908 -0.00952 18 6 H 1S -0.00566 -0.00575 0.00396 -0.00646 -0.00060 19 7 H 1S 0.00636 -0.00587 0.00296 0.01077 0.00424 20 8 H 1S 0.00300 -0.02097 -0.00539 0.01417 0.01399 21 9 H 1S -0.00384 0.05841 0.01601 -0.03901 -0.03427 22 10 H 1S 0.01354 0.06164 0.01167 0.04335 0.03891 23 11 C 1S 0.08766 -0.07925 -0.00333 -0.02084 -0.02792 24 1PX -0.07070 0.03936 0.03670 0.01000 -0.02238 25 1PY 0.13896 0.49478 0.03396 0.48281 0.35989 26 1PZ -0.17624 -0.20443 -0.06798 -0.22550 -0.23440 27 12 C 1S -0.09717 -0.07086 -0.00559 0.01934 0.02525 28 1PX -0.08325 -0.08006 -0.04066 0.06080 0.01247 29 1PY -0.08341 0.51726 0.08659 -0.47877 -0.34571 30 1PZ 0.15734 -0.22347 -0.10255 0.21733 0.22938 31 13 H 1S 0.00249 -0.01812 -0.06073 0.02842 -0.04072 32 14 H 1S 0.11590 -0.07483 -0.02402 -0.01376 -0.01061 33 15 H 1S -0.12928 -0.06263 -0.01992 0.01022 0.00893 34 16 H 1S -0.00721 -0.01190 -0.05709 -0.02766 0.03061 21 22 23 24 25 V V V V V Eigenvalues -- 0.16435 0.18908 0.21075 0.21241 0.21380 1 1 C 1S -0.01153 -0.08809 0.13005 -0.05843 0.22414 2 1PX 0.17090 -0.01488 0.38165 -0.06471 0.12408 3 1PY 0.01944 0.16144 -0.01539 -0.15374 -0.13383 4 1PZ -0.00132 0.29904 -0.06223 -0.28186 -0.25074 5 2 C 1S 0.25682 -0.00838 -0.21721 0.13404 -0.37518 6 1PX 0.56850 -0.03324 0.13480 0.10626 0.10591 7 1PY 0.04559 0.18895 -0.07163 -0.15095 -0.05631 8 1PZ 0.01728 0.34063 -0.14985 -0.26525 -0.13111 9 3 C 1S -0.25774 -0.01219 -0.17109 -0.13449 0.45077 10 1PX 0.57049 0.01571 -0.11620 0.09293 0.14297 11 1PY 0.00900 0.19278 -0.07543 0.16340 0.09149 12 1PZ -0.02191 0.34245 -0.12206 0.26968 0.17830 13 4 C 1S 0.00990 -0.08659 0.10923 0.04893 -0.23584 14 1PX 0.16973 0.00140 -0.35090 -0.06822 0.26738 15 1PY -0.00153 0.16196 -0.02897 0.14329 0.17169 16 1PZ -0.00098 0.29645 -0.02231 0.27406 0.28222 17 5 H 1S 0.24764 0.09091 0.26448 -0.04783 -0.07488 18 6 H 1S 0.07131 0.37784 0.05594 -0.33161 0.20731 19 7 H 1S -0.06939 0.38355 0.03840 0.33592 -0.23525 20 8 H 1S -0.24425 0.09108 0.25639 0.04619 -0.05988 21 9 H 1S 0.09460 -0.26333 -0.17267 -0.35938 -0.01950 22 10 H 1S -0.09481 -0.26410 -0.16029 0.37584 0.05857 23 11 C 1S 0.01678 0.00930 0.05349 -0.04431 0.01079 24 1PX 0.01045 -0.01559 -0.04960 0.08590 -0.11632 25 1PY 0.04876 0.00566 0.13092 -0.01855 0.04826 26 1PZ -0.03325 0.00977 0.21554 -0.02280 0.06913 27 12 C 1S -0.01735 0.01305 0.04865 0.04039 -0.01227 28 1PX 0.01716 0.01575 0.03709 0.08119 -0.11644 29 1PY -0.05022 0.01327 0.12570 0.02449 -0.00476 30 1PZ 0.02877 0.00784 0.20493 0.01895 0.03581 31 13 H 1S 0.00174 -0.01044 -0.28451 0.08809 -0.14762 32 14 H 1S -0.02053 -0.00841 0.17589 0.05791 0.00813 33 15 H 1S 0.01779 -0.01270 0.17197 -0.05722 0.10142 34 16 H 1S 0.00326 -0.01413 -0.27002 -0.08160 0.04446 26 27 28 29 30 V V V V V Eigenvalues -- 0.21558 0.22425 0.22573 0.22914 0.23281 1 1 C 1S -0.03292 0.45603 -0.02955 0.17585 0.08613 2 1PX -0.31142 -0.09232 0.15495 -0.31936 -0.09022 3 1PY 0.04570 0.04276 0.01145 -0.03856 -0.15522 4 1PZ 0.11249 0.10318 -0.01785 -0.05013 -0.27626 5 2 C 1S 0.20383 -0.03565 -0.16489 0.01220 -0.32053 6 1PX -0.07987 0.10120 -0.07145 0.23889 0.24141 7 1PY 0.04381 -0.05803 -0.01388 0.07986 0.07424 8 1PZ 0.10384 -0.13986 0.04321 0.14418 0.10539 9 3 C 1S 0.02430 -0.10060 0.15445 -0.01086 -0.30567 10 1PX 0.03239 -0.05149 -0.09044 0.24623 -0.24841 11 1PY 0.01081 -0.05988 -0.02020 -0.05526 0.04849 12 1PZ 0.03684 -0.10600 -0.09571 -0.14466 0.10216 13 4 C 1S 0.06761 0.39753 0.19538 -0.19140 0.08439 14 1PX 0.22531 0.01111 0.17387 -0.33105 0.11197 15 1PY 0.01154 0.04748 0.03144 0.00662 -0.14625 16 1PZ -0.00312 0.09406 0.06886 0.05130 -0.27817 17 5 H 1S -0.25556 -0.37625 0.14558 -0.39807 -0.15940 18 6 H 1S -0.09670 -0.04692 0.10389 0.19850 0.37671 19 7 H 1S -0.00618 0.00170 -0.13178 -0.19849 0.36233 20 8 H 1S -0.26107 -0.27401 -0.27088 0.41767 -0.16679 21 9 H 1S 0.05845 -0.33945 -0.11745 -0.01093 0.21877 22 10 H 1S 0.04406 -0.35287 -0.03044 0.01939 0.21182 23 11 C 1S 0.00123 0.06763 0.01852 -0.04009 -0.00308 24 1PX 0.02028 -0.12483 0.47715 0.18527 0.00638 25 1PY 0.15665 -0.03201 -0.00770 -0.00131 0.00443 26 1PZ 0.30299 -0.06994 -0.03226 -0.02395 -0.00397 27 12 C 1S 0.00530 0.06273 -0.00872 0.03386 0.00153 28 1PX 0.02104 -0.04382 0.47837 0.17949 0.01357 29 1PY 0.15980 -0.04127 0.03766 0.02202 0.00116 30 1PZ 0.29819 -0.06250 -0.00300 0.02640 -0.01261 31 13 H 1S -0.29205 -0.02372 0.26226 0.14223 -0.00323 32 14 H 1S 0.32899 -0.17810 0.20735 0.10879 0.00273 33 15 H 1S 0.29854 -0.08210 -0.24810 -0.09784 -0.01740 34 16 H 1S -0.32469 0.06786 -0.23311 -0.14203 -0.01134 31 32 33 34 V V V V Eigenvalues -- 0.24319 0.25100 0.25391 0.25628 1 1 C 1S 0.32296 -0.05228 -0.00484 0.07597 2 1PX 0.10058 -0.07421 0.02212 0.03644 3 1PY 0.07744 -0.01873 0.01596 0.01827 4 1PZ 0.12162 -0.02436 0.01158 0.00217 5 2 C 1S 0.02946 0.03304 -0.00084 -0.05164 6 1PX -0.00823 0.01033 0.02154 0.03251 7 1PY -0.16251 0.01474 -0.00134 -0.03038 8 1PZ -0.27157 0.03919 0.02434 -0.01051 9 3 C 1S -0.02404 -0.02296 -0.01490 -0.05477 10 1PX -0.01740 0.01742 0.01243 -0.03358 11 1PY 0.16188 -0.00563 -0.01074 -0.03183 12 1PZ 0.27160 -0.03554 -0.03467 0.00234 13 4 C 1S -0.33090 0.03422 0.04343 0.06597 14 1PX 0.10742 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0.05272 0.04014 1.07211 5 2 C 1S 0.32345 0.31239 -0.19192 -0.35590 1.10086 6 1PX -0.28503 -0.12099 0.13407 0.31227 -0.01332 7 1PY 0.19636 0.13159 0.61384 -0.50382 -0.02794 8 1PZ 0.36834 0.32958 -0.53636 -0.08373 -0.05838 9 3 C 1S -0.00076 -0.01786 -0.00367 -0.00610 0.26770 10 1PX 0.01388 0.03068 -0.00371 -0.01116 -0.47557 11 1PY 0.00963 0.01128 0.01346 -0.00001 0.00158 12 1PZ -0.01526 -0.00141 -0.00114 0.00802 0.02405 13 4 C 1S -0.01679 -0.01066 -0.00732 -0.00410 -0.00061 14 1PX 0.01126 0.00336 0.01658 -0.00488 0.01798 15 1PY -0.00680 0.00688 -0.21931 0.10457 -0.00160 16 1PZ -0.00401 -0.00655 0.10421 -0.07639 -0.00651 17 5 H 1S 0.55489 -0.80799 -0.06893 -0.05227 -0.01602 18 6 H 1S -0.01130 -0.00569 0.00654 0.02431 0.56022 19 7 H 1S 0.03887 0.03254 -0.02100 -0.03388 -0.02392 20 8 H 1S 0.00583 0.00135 0.00270 0.00392 0.05188 21 9 H 1S 0.00464 0.01375 -0.00165 0.00130 -0.01787 22 10 H 1S 0.54836 0.29898 0.34211 0.67167 0.00507 23 11 C 1S -0.01760 0.01864 0.02796 -0.02829 -0.01423 24 1PX 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0.00000 0.00000 0.00000 32 14 H 1S 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 1PY 1.00267 12 1PZ 0.00000 1.03589 13 4 C 1S 0.00000 0.00000 1.11949 14 1PX 0.00000 0.00000 0.00000 1.09505 15 1PY 0.00000 0.00000 0.00000 0.00000 0.99119 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.07451 17 5 H 1S 0.00000 0.85626 18 6 H 1S 0.00000 0.00000 0.86326 19 7 H 1S 0.00000 0.00000 0.00000 0.86365 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85568 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 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 0.84154 22 10 H 1S 0.00000 0.84147 23 11 C 1S 0.00000 0.00000 1.11223 24 1PX 0.00000 0.00000 0.00000 1.03629 25 1PY 0.00000 0.00000 0.00000 0.00000 1.06254 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 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 1.11763 27 12 C 1S 0.00000 1.11356 28 1PX 0.00000 0.00000 1.03187 29 1PY 0.00000 0.00000 0.00000 1.07539 30 1PZ 0.00000 0.00000 0.00000 0.00000 1.12014 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 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 13 H 1S 0.85570 32 14 H 1S 0.00000 0.84637 33 15 H 1S 0.00000 0.00000 0.84442 34 16 H 1S 0.00000 0.00000 0.00000 0.85564 Gross orbital populations: 1 1 1 C 1S 1.11866 2 1PX 1.09524 3 1PY 0.98782 4 1PZ 1.07211 5 2 C 1S 1.10086 6 1PX 0.97952 7 1PY 1.01296 8 1PZ 1.03735 9 3 C 1S 1.10059 10 1PX 0.98246 11 1PY 1.00267 12 1PZ 1.03589 13 4 C 1S 1.11949 14 1PX 1.09505 15 1PY 0.99119 16 1PZ 1.07451 17 5 H 1S 0.85626 18 6 H 1S 0.86326 19 7 H 1S 0.86365 20 8 H 1S 0.85568 21 9 H 1S 0.84154 22 10 H 1S 0.84147 23 11 C 1S 1.11223 24 1PX 1.03629 25 1PY 1.06254 26 1PZ 1.11763 27 12 C 1S 1.11356 28 1PX 1.03187 29 1PY 1.07539 30 1PZ 1.12014 31 13 H 1S 0.85570 32 14 H 1S 0.84637 33 15 H 1S 0.84442 34 16 H 1S 0.85564 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.273827 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.130685 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.121616 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280243 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856260 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.863258 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.863653 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.855680 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.841545 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.841466 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.328684 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.340955 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 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 C 0.000000 0.000000 0.000000 0.000000 13 H 0.855697 0.000000 0.000000 0.000000 14 H 0.000000 0.846368 0.000000 0.000000 15 H 0.000000 0.000000 0.844422 0.000000 16 H 0.000000 0.000000 0.000000 0.855641 Mulliken charges: 1 1 C -0.273827 2 C -0.130685 3 C -0.121616 4 C -0.280243 5 H 0.143740 6 H 0.136742 7 H 0.136347 8 H 0.144320 9 H 0.158455 10 H 0.158534 11 C -0.328684 12 C -0.340955 13 H 0.144303 14 H 0.153632 15 H 0.155578 16 H 0.144359 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028447 2 C 0.006057 3 C 0.014731 4 C 0.022532 11 C -0.030749 12 C -0.041018 APT charges: 1 1 C -0.273827 2 C -0.130685 3 C -0.121616 4 C -0.280243 5 H 0.143740 6 H 0.136742 7 H 0.136347 8 H 0.144320 9 H 0.158455 10 H 0.158534 11 C -0.328684 12 C -0.340955 13 H 0.144303 14 H 0.153632 15 H 0.155578 16 H 0.144359 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.028447 2 C 0.006057 3 C 0.014731 4 C 0.022532 11 C -0.030749 12 C -0.041018 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0020 Y= -0.5039 Z= 0.4230 Tot= 0.6579 N-N= 1.486175862329D+02 E-N=-2.546909764289D+02 KE=-2.117899300684D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.125690 -1.143377 2 O -0.984241 -0.989822 3 O -0.920277 -0.939636 4 O -0.818758 -0.825570 5 O -0.733468 -0.760012 6 O -0.679726 -0.696707 7 O -0.633387 -0.622038 8 O -0.590382 -0.586478 9 O -0.540465 -0.506170 10 O -0.525222 -0.515194 11 O -0.517951 -0.498502 12 O -0.462674 -0.479195 13 O -0.445981 -0.442460 14 O -0.436529 -0.445746 15 O -0.418997 -0.459669 16 O -0.338591 -0.355997 17 O -0.305835 -0.322922 18 V 0.012318 -0.263521 19 V 0.062825 -0.234986 20 V 0.082745 -0.224732 21 V 0.164347 -0.191006 22 V 0.189082 -0.213303 23 V 0.210749 -0.208606 24 V 0.212407 -0.216636 25 V 0.213798 -0.190470 26 V 0.215577 -0.224293 27 V 0.224253 -0.242781 28 V 0.225734 -0.189633 29 V 0.229142 -0.199849 30 V 0.232806 -0.200782 31 V 0.243187 -0.202125 32 V 0.251003 -0.207511 33 V 0.253906 -0.212106 34 V 0.256275 -0.226928 Total kinetic energy from orbitals=-2.117899300684D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 57.855 1.553 26.303 -0.490 11.575 31.172 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 0.019412500 -0.017532980 0.037857987 2 6 -0.019822999 0.040810889 0.058960695 3 6 0.018827773 0.037946650 0.056251919 4 6 -0.019114138 -0.016744485 0.036008668 5 1 0.002170001 0.000280939 0.001672307 6 1 -0.000026537 0.000723687 0.001060412 7 1 -0.000065424 0.000761900 0.000939134 8 1 -0.001664969 0.000237405 0.000556459 9 1 -0.001450325 -0.006544198 0.014717333 10 1 0.001239855 -0.007240433 0.016319930 11 6 0.024616764 -0.015416031 -0.056728586 12 6 -0.025514088 -0.017627567 -0.059730318 13 1 0.000568130 -0.005960126 -0.015963937 14 1 0.004435086 0.005783449 -0.038095798 15 1 -0.003695577 0.005642532 -0.038640252 16 1 0.000083948 -0.005121630 -0.015185952 ------------------------------------------------------------------- Cartesian Forces: Max 0.059730318 RMS 0.023861909 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.064061194 RMS 0.012015182 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01017 0.00573 0.00627 0.00874 0.01228 Eigenvalues --- 0.01432 0.01649 0.01673 0.01725 0.01783 Eigenvalues --- 0.02121 0.02340 0.02471 0.02828 0.03184 Eigenvalues --- 0.03848 0.03900 0.04492 0.04894 0.04912 Eigenvalues --- 0.06077 0.07145 0.07978 0.08474 0.08685 Eigenvalues --- 0.08981 0.09479 0.10424 0.20738 0.21514 Eigenvalues --- 0.22591 0.23065 0.24740 0.25691 0.26965 Eigenvalues --- 0.27313 0.27606 0.28069 0.33141 0.59278 Eigenvalues --- 0.67964 0.74597 Eigenvectors required to have negative eigenvalues: R4 D35 D4 D43 D39 1 0.33868 -0.27445 0.25050 0.22898 -0.20042 D10 D52 D49 D28 D6 1 -0.20018 0.19837 -0.19042 0.17181 0.16317 RFO step: Lambda0=7.515729236D-03 Lambda=-7.99631680D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.393 Iteration 1 RMS(Cart)= 0.02724795 RMS(Int)= 0.00064558 Iteration 2 RMS(Cart)= 0.00050274 RMS(Int)= 0.00036380 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00036380 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52311 0.02974 0.00000 0.01935 0.02004 2.54314 R2 2.04206 0.00218 0.00000 0.00365 0.00365 2.04571 R3 2.04215 0.00694 0.00000 0.00279 0.00278 2.04493 R4 3.82880 0.04228 0.00000 0.00841 0.00861 3.83742 R5 2.77484 0.00473 0.00000 -0.02679 -0.02633 2.74851 R6 2.06867 0.00065 0.00000 -0.00237 -0.00237 2.06630 R7 3.71463 0.05376 0.00000 0.15060 0.15084 3.86547 R8 2.52308 0.02974 0.00000 0.01447 0.01463 2.53771 R9 2.06867 0.00072 0.00000 -0.00199 -0.00199 2.06668 R10 3.65779 0.06406 0.00000 0.17214 0.17260 3.83039 R11 2.04206 0.00167 0.00000 0.00408 0.00408 2.04614 R12 2.04215 0.00774 0.00000 0.00109 0.00132 2.04348 R13 3.53629 0.04060 0.00000 0.11287 0.11247 3.64876 R14 3.54945 0.02666 0.00000 0.08810 0.08781 3.63726 R15 2.50787 0.02786 0.00000 0.02127 0.02081 2.52868 R16 2.04404 0.00464 0.00000 -0.00146 -0.00157 2.04246 R17 2.04401 0.01205 0.00000 0.00618 0.00526 2.04927 R18 2.04275 0.01702 0.00000 0.00672 0.00613 2.04888 R19 2.04529 0.00602 0.00000 -0.00589 -0.00607 2.03922 A1 2.14743 -0.00328 0.00000 -0.01548 -0.01544 2.13199 A2 2.16123 0.00410 0.00000 0.01884 0.01789 2.17912 A3 1.35114 0.00903 0.00000 0.05720 0.05744 1.40857 A4 1.97452 -0.00082 0.00000 -0.00336 -0.00344 1.97108 A5 1.97022 -0.00539 0.00000 -0.02764 -0.02746 1.94276 A6 1.42385 -0.00334 0.00000 0.01006 0.00954 1.43340 A7 2.18688 0.00019 0.00000 -0.01180 -0.01222 2.17466 A8 2.10139 0.00159 0.00000 -0.00320 -0.00324 2.09816 A9 1.31233 -0.00648 0.00000 -0.03828 -0.03834 1.27398 A10 1.99491 -0.00178 0.00000 0.01500 0.01489 2.00980 A11 1.87056 0.00211 0.00000 -0.01067 -0.01061 1.85995 A12 1.54412 0.00475 0.00000 0.01848 0.01806 1.56218 A13 2.18688 0.00206 0.00000 -0.01129 -0.01187 2.17501 A14 1.99491 -0.00242 0.00000 0.01379 0.01374 2.00865 A15 1.81672 -0.00675 0.00000 -0.01461 -0.01454 1.80217 A16 2.10139 0.00037 0.00000 -0.00250 -0.00248 2.09891 A17 1.34226 -0.00005 0.00000 -0.03640 -0.03643 1.30583 A18 1.56648 0.00687 0.00000 0.01961 0.01930 1.58578 A19 2.14743 -0.00061 0.00000 -0.01453 -0.01459 2.13284 A20 2.16123 0.00086 0.00000 0.02661 0.02620 2.18743 A21 1.97453 -0.00026 0.00000 -0.01207 -0.01213 1.96240 A22 1.50852 0.01260 0.00000 0.00057 0.00145 1.50996 A23 1.48867 0.00520 0.00000 -0.00453 -0.00411 1.48457 A24 1.97010 -0.00263 0.00000 -0.00444 -0.00448 1.96562 A25 1.36112 -0.00128 0.00000 0.03179 0.03222 1.39334 A26 1.34761 -0.00053 0.00000 0.01442 0.01399 1.36161 A27 2.15592 0.00132 0.00000 -0.00660 -0.00683 2.14909 A28 2.15515 -0.00496 0.00000 -0.01278 -0.01293 2.14222 A29 1.97212 0.00364 0.00000 0.01940 0.01901 1.99113 A30 2.15508 -0.00922 0.00000 -0.02155 -0.02210 2.13298 A31 2.15581 0.00536 0.00000 -0.00125 -0.00077 2.15504 A32 1.97230 0.00386 0.00000 0.02280 0.02264 1.99494 A33 1.55452 0.00423 0.00000 -0.02691 -0.02704 1.52748 A34 1.49429 0.00813 0.00000 0.00697 0.00699 1.50128 A35 1.52481 0.00963 0.00000 0.00876 0.00891 1.53372 A36 1.58586 0.00564 0.00000 -0.02615 -0.02626 1.55959 D1 3.14152 0.00259 0.00000 -0.01989 -0.01954 3.12198 D2 -0.00002 0.00336 0.00000 0.01837 0.01825 0.01823 D3 1.38256 0.00435 0.00000 0.01735 0.01679 1.39934 D4 0.00004 0.00260 0.00000 -0.07121 -0.07117 -0.07112 D5 -3.14150 0.00337 0.00000 -0.03296 -0.03337 3.10831 D6 -1.75892 0.00437 0.00000 -0.03398 -0.03484 -1.79376 D7 1.23430 0.00346 0.00000 -0.02200 -0.02166 1.21264 D8 -1.90725 0.00424 0.00000 0.01625 0.01613 -1.89111 D9 -0.52467 0.00523 0.00000 0.01523 0.01467 -0.51000 D10 1.65049 0.00318 0.00000 0.06560 0.06607 1.71656 D11 -1.49100 0.00319 0.00000 0.01882 0.01862 -1.47238 D12 0.45264 -0.00402 0.00000 -0.00723 -0.00743 0.44521 D13 -0.99005 0.00124 0.00000 0.00410 0.00370 -0.98635 D14 -3.11132 0.00030 0.00000 -0.00028 -0.00074 -3.11206 D15 1.12551 -0.00431 0.00000 -0.00460 -0.00530 1.12021 D16 -3.09850 0.00152 0.00000 0.00018 0.00033 -3.09817 D17 1.06343 0.00057 0.00000 -0.00420 -0.00411 1.05931 D18 -0.98294 -0.00403 0.00000 -0.00852 -0.00867 -0.99161 D19 1.23641 0.00377 0.00000 0.00007 0.00061 1.23702 D20 -0.88485 0.00283 0.00000 -0.00431 -0.00383 -0.88869 D21 -2.93121 -0.00177 0.00000 -0.00863 -0.00839 -2.93961 D22 0.00046 0.00187 0.00000 0.00142 0.00152 0.00199 D23 -3.14110 0.00236 0.00000 0.03902 0.03888 -3.10221 D24 -1.46164 0.00620 0.00000 0.05847 0.05786 -1.40377 D25 -3.14117 0.00114 0.00000 -0.03478 -0.03456 3.10745 D26 0.00045 0.00163 0.00000 0.00283 0.00280 0.00326 D27 1.67991 0.00546 0.00000 0.02227 0.02179 1.70170 D28 1.46208 -0.00473 0.00000 -0.05632 -0.05554 1.40653 D29 -1.67948 -0.00425 0.00000 -0.01872 -0.01818 -1.69767 D30 -0.00002 -0.00041 0.00000 0.00073 0.00080 0.00077 D31 1.16418 -0.00581 0.00000 -0.03463 -0.03437 1.12981 D32 -0.98168 -0.00449 0.00000 -0.01588 -0.01617 -0.99785 D33 -2.98881 -0.00441 0.00000 -0.03653 -0.03643 -3.02525 D34 -3.14146 0.00253 0.00000 0.03201 0.03160 -3.10986 D35 -0.00009 -0.00675 0.00000 0.06899 0.06890 0.06881 D36 0.00009 0.00201 0.00000 -0.00773 -0.00758 -0.00748 D37 3.14147 -0.00726 0.00000 0.02926 0.02973 -3.11199 D38 -1.42862 -0.00610 0.00000 -0.00932 -0.00887 -1.43749 D39 1.71276 -0.01538 0.00000 0.02766 0.02843 1.74119 D40 0.97937 0.00562 0.00000 0.01824 0.01853 0.99790 D41 -1.17774 0.00274 0.00000 0.03365 0.03340 -1.14434 D42 2.98714 0.00424 0.00000 0.03630 0.03626 3.02339 D43 -1.59656 0.00779 0.00000 -0.05746 -0.05768 -1.65424 D44 1.54484 -0.00066 0.00000 -0.02375 -0.02354 1.52130 D45 0.94922 0.00112 0.00000 -0.02157 -0.02190 0.92732 D46 -0.94498 0.00007 0.00000 0.01388 0.01395 -0.93103 D47 1.56155 -0.00758 0.00000 -0.00056 -0.00117 1.56038 D48 -1.57995 0.00762 0.00000 -0.02508 -0.02549 -1.60544 D49 3.14091 -0.01040 0.00000 0.03415 0.03390 -3.10837 D50 -0.00059 0.00480 0.00000 0.00962 0.00958 0.00899 D51 -0.00031 -0.00311 0.00000 -0.01062 -0.01056 -0.01088 D52 3.14137 0.01209 0.00000 -0.03514 -0.03488 3.10649 D53 0.45613 -0.00343 0.00000 -0.00883 -0.00863 0.44750 D54 -1.45714 0.00052 0.00000 -0.02338 -0.02330 -1.48044 D55 1.68412 -0.00609 0.00000 0.01717 0.01766 1.70178 D56 -0.64353 0.00251 0.00000 0.01713 0.01756 -0.62597 D57 1.26130 -0.00092 0.00000 0.02090 0.02087 1.28217 D58 -1.87996 0.00568 0.00000 -0.01964 -0.01991 -1.89987 D59 -1.30617 0.00354 0.00000 -0.00355 -0.00334 -1.30952 D60 1.83534 -0.01023 0.00000 0.01866 0.01891 1.85425 D61 1.50543 -0.00244 0.00000 0.01134 0.01141 1.51685 D62 -1.63607 0.01134 0.00000 -0.01089 -0.01116 -1.64724 Item Value Threshold Converged? Maximum Force 0.064061 0.000450 NO RMS Force 0.012015 0.000300 NO Maximum Displacement 0.096745 0.001800 NO RMS Displacement 0.027399 0.001200 NO Predicted change in Energy=-2.549012D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.641474 1.546469 0.533146 2 6 0 -1.405940 2.652981 0.581401 3 6 0 -2.860387 2.652475 0.584146 4 6 0 -3.623012 1.547972 0.541075 5 1 0 0.439890 1.593649 0.515098 6 1 0 -0.941520 3.642880 0.586610 7 1 0 -3.324429 3.642777 0.587886 8 1 0 -4.704503 1.594119 0.515902 9 1 0 -3.253603 0.531843 0.560123 10 1 0 -1.019032 0.532556 0.554138 11 6 0 -1.409503 1.496708 -1.346028 12 6 0 -2.747581 1.491730 -1.355211 13 1 0 -0.815266 0.593989 -1.358813 14 1 0 -0.826265 2.410734 -1.365248 15 1 0 -3.328812 2.406826 -1.372580 16 1 0 -3.339356 0.589444 -1.367952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345773 0.000000 3 C 2.479804 1.454450 0.000000 4 C 2.981549 2.477515 1.342899 0.000000 5 H 1.082543 2.129241 3.466657 4.063242 0.000000 6 H 2.118449 1.093441 2.159389 3.403104 2.472398 7 H 3.405253 2.158781 1.093639 2.116495 4.286527 8 H 4.063346 3.464967 2.127331 1.082768 5.144393 9 H 2.802394 2.813101 2.156914 1.081362 3.843351 10 H 1.082133 2.155607 2.808121 2.794987 1.804410 11 C 2.030675 2.247657 2.677019 2.909193 2.625537 12 C 2.829236 2.626589 2.262998 2.089364 3.697082 13 H 2.125307 2.890116 3.492130 3.521802 2.467038 14 H 2.094039 2.045519 2.827760 3.492881 2.409664 15 H 3.404966 2.752467 2.026954 2.118079 4.292750 16 H 3.436370 3.434568 2.880311 2.154906 4.340162 6 7 8 9 10 6 H 0.000000 7 H 2.382910 0.000000 8 H 4.285145 2.471192 0.000000 9 H 3.876207 3.111864 1.798749 0.000000 10 H 3.111459 3.871623 3.835502 2.234578 0.000000 11 C 2.925774 3.465916 3.785935 2.822247 2.166261 12 C 3.414671 2.955568 2.709446 2.201351 2.748365 13 H 3.618887 4.402345 4.431815 3.103492 1.924753 14 H 2.311108 3.401982 4.387062 3.623431 2.692351 15 H 3.326473 2.317547 2.473739 2.693800 3.544040 16 H 4.346654 3.626068 2.534148 1.930840 3.013564 11 12 13 14 15 11 C 0.000000 12 C 1.338118 0.000000 13 H 1.080825 2.130678 0.000000 14 H 1.084426 2.129817 1.816789 0.000000 15 H 2.124327 1.084220 3.099110 2.502561 0.000000 16 H 2.132590 1.079110 2.524110 3.103663 1.817418 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.441555 -0.486984 0.604129 2 6 0 -0.648605 -1.028391 -0.338852 3 6 0 0.803242 -0.941741 -0.346402 4 6 0 1.534844 -0.312607 0.587583 5 1 0 -2.520735 -0.560625 0.561144 6 1 0 -1.087513 -1.549904 -1.193836 7 1 0 1.290973 -1.405504 -1.208428 8 1 0 2.614016 -0.247533 0.528077 9 1 0 1.142213 0.149912 1.482715 10 1 0 -1.088463 0.018351 1.493496 11 6 0 -0.781876 1.214695 -0.286238 12 6 0 0.553040 1.306797 -0.295047 13 1 0 -1.397912 1.635123 0.496017 14 1 0 -1.342617 0.744575 -1.086573 15 1 0 1.154703 0.905624 -1.102880 16 1 0 1.120793 1.799369 0.479232 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9596728 4.0070350 2.8085810 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 147.8507175822 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: "\\icnas4.cc.ic.ac.uk\mp3214\3rdyearcomp\Exercise 1\TSFINAL.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.005856 -0.000042 -0.006063 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) = 0.178867633207 A.U. after 14 cycles NFock= 13 Conv=0.53D-08 -V/T= 1.0085 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 0.012933349 -0.008920222 0.030249847 2 6 -0.012210185 0.027484916 0.048416244 3 6 0.012962738 0.026586399 0.044899253 4 6 -0.014729083 -0.010275553 0.026792650 5 1 0.001376364 -0.000039383 0.001220622 6 1 0.000054367 0.000427155 0.001100725 7 1 -0.000141943 0.000504628 0.001007904 8 1 -0.000982197 0.000164013 0.000460827 9 1 0.000072659 -0.003566492 0.012997262 10 1 0.000508186 -0.004342641 0.014899842 11 6 0.016043545 -0.012001962 -0.045231277 12 6 -0.016483909 -0.011794886 -0.045569724 13 1 0.000666373 -0.004703031 -0.014239301 14 1 0.002723205 0.002776726 -0.032268308 15 1 -0.002508842 0.002016784 -0.031602423 16 1 -0.000284626 -0.004316449 -0.013134144 ------------------------------------------------------------------- Cartesian Forces: Max 0.048416244 RMS 0.018364659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051157854 RMS 0.009284252 Search for a saddle point. Step number 2 out of a maximum of 100 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 --- -0.00825 0.00573 0.00626 0.00875 0.01228 Eigenvalues --- 0.01431 0.01649 0.01674 0.01724 0.01783 Eigenvalues --- 0.02120 0.02340 0.02463 0.02812 0.03183 Eigenvalues --- 0.03843 0.03899 0.04489 0.04845 0.04889 Eigenvalues --- 0.06088 0.07133 0.07973 0.08457 0.08575 Eigenvalues --- 0.08868 0.09471 0.10418 0.20724 0.21510 Eigenvalues --- 0.22559 0.23064 0.24731 0.25689 0.26959 Eigenvalues --- 0.27308 0.27605 0.28064 0.33137 0.59230 Eigenvalues --- 0.67940 0.74456 Eigenvectors required to have negative eigenvalues: R4 D35 D4 D43 D10 1 -0.34243 0.27035 -0.25069 -0.22990 0.20588 D39 D52 D49 D6 D28 1 0.20089 -0.19898 0.19180 -0.16963 -0.16461 RFO step: Lambda0=5.652473811D-03 Lambda=-6.00773275D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.406 Iteration 1 RMS(Cart)= 0.02687781 RMS(Int)= 0.00058269 Iteration 2 RMS(Cart)= 0.00047054 RMS(Int)= 0.00033424 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00033424 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54314 0.01891 0.00000 0.01475 0.01529 2.55843 R2 2.04571 0.00135 0.00000 0.00277 0.00277 2.04848 R3 2.04493 0.00465 0.00000 0.00092 0.00086 2.04579 R4 3.83742 0.03417 0.00000 0.00993 0.01019 3.84760 R5 2.74851 0.00384 0.00000 -0.02154 -0.02107 2.72744 R6 2.06630 0.00042 0.00000 -0.00209 -0.00209 2.06422 R7 3.86547 0.04369 0.00000 0.15460 0.15477 4.02025 R8 2.53771 0.01924 0.00000 0.01098 0.01109 2.54880 R9 2.06668 0.00052 0.00000 -0.00167 -0.00167 2.06500 R10 3.83039 0.05116 0.00000 0.17212 0.17251 4.00290 R11 2.04614 0.00098 0.00000 0.00307 0.00307 2.04921 R12 2.04348 0.00521 0.00000 -0.00034 -0.00016 2.04332 R13 3.64876 0.03263 0.00000 0.11199 0.11164 3.76040 R14 3.63726 0.02250 0.00000 0.09435 0.09411 3.73137 R15 2.52868 0.01831 0.00000 0.01710 0.01664 2.54531 R16 2.04246 0.00309 0.00000 -0.00165 -0.00170 2.04076 R17 2.04927 0.00794 0.00000 0.00165 0.00086 2.05013 R18 2.04888 0.01134 0.00000 0.00141 0.00091 2.04979 R19 2.03922 0.00411 0.00000 -0.00491 -0.00503 2.03419 A1 2.13199 -0.00232 0.00000 -0.01246 -0.01240 2.11959 A2 2.17912 0.00288 0.00000 0.01338 0.01232 2.19143 A3 1.40857 0.00730 0.00000 0.05547 0.05573 1.46430 A4 1.97108 -0.00057 0.00000 -0.00300 -0.00308 1.96801 A5 1.94276 -0.00421 0.00000 -0.02699 -0.02689 1.91586 A6 1.43340 -0.00285 0.00000 0.01109 0.01070 1.44409 A7 2.17466 0.00019 0.00000 -0.01200 -0.01238 2.16228 A8 2.09816 0.00093 0.00000 -0.00320 -0.00322 2.09494 A9 1.27398 -0.00434 0.00000 -0.03626 -0.03638 1.23760 A10 2.00980 -0.00113 0.00000 0.01412 0.01400 2.02380 A11 1.85995 0.00086 0.00000 -0.01193 -0.01182 1.84813 A12 1.56218 0.00360 0.00000 0.01782 0.01746 1.57964 A13 2.17501 0.00152 0.00000 -0.01149 -0.01195 2.16306 A14 2.00865 -0.00153 0.00000 0.01311 0.01303 2.02169 A15 1.80217 -0.00531 0.00000 -0.01330 -0.01321 1.78896 A16 2.09891 0.00001 0.00000 -0.00275 -0.00272 2.09619 A17 1.30583 0.00008 0.00000 -0.03542 -0.03547 1.27036 A18 1.58578 0.00530 0.00000 0.01859 0.01831 1.60409 A19 2.13284 -0.00022 0.00000 -0.01199 -0.01202 2.12082 A20 2.18743 0.00034 0.00000 0.02070 0.02018 2.20761 A21 1.96240 0.00007 0.00000 -0.00982 -0.00986 1.95254 A22 1.50996 0.00974 0.00000 -0.00086 -0.00009 1.50987 A23 1.48457 0.00442 0.00000 -0.00572 -0.00541 1.47916 A24 1.96562 -0.00234 0.00000 -0.00488 -0.00489 1.96072 A25 1.39334 -0.00056 0.00000 0.03286 0.03321 1.42654 A26 1.36161 -0.00055 0.00000 0.01647 0.01611 1.37772 A27 2.14909 0.00095 0.00000 -0.00701 -0.00723 2.14186 A28 2.14222 -0.00350 0.00000 -0.01212 -0.01233 2.12989 A29 1.99113 0.00273 0.00000 0.01748 0.01699 2.00812 A30 2.13298 -0.00644 0.00000 -0.01707 -0.01765 2.11533 A31 2.15504 0.00372 0.00000 -0.00318 -0.00275 2.15229 A32 1.99494 0.00294 0.00000 0.01969 0.01948 2.01442 A33 1.52748 0.00279 0.00000 -0.02813 -0.02817 1.49931 A34 1.50128 0.00594 0.00000 0.00229 0.00223 1.50351 A35 1.53372 0.00715 0.00000 0.00364 0.00372 1.53744 A36 1.55959 0.00390 0.00000 -0.02699 -0.02702 1.53257 D1 3.12198 0.00183 0.00000 -0.02023 -0.01989 3.10210 D2 0.01823 0.00243 0.00000 0.01594 0.01587 0.03410 D3 1.39934 0.00364 0.00000 0.01562 0.01514 1.41449 D4 -0.07112 0.00155 0.00000 -0.07357 -0.07347 -0.14460 D5 3.10831 0.00214 0.00000 -0.03740 -0.03772 3.07059 D6 -1.79376 0.00336 0.00000 -0.03772 -0.03844 -1.83220 D7 1.21264 0.00248 0.00000 -0.02150 -0.02123 1.19141 D8 -1.89111 0.00307 0.00000 0.01467 0.01453 -1.87659 D9 -0.51000 0.00429 0.00000 0.01435 0.01380 -0.49619 D10 1.71656 0.00278 0.00000 0.06664 0.06700 1.78356 D11 -1.47238 0.00246 0.00000 0.01730 0.01714 -1.45524 D12 0.44521 -0.00325 0.00000 -0.00759 -0.00778 0.43743 D13 -0.98635 0.00101 0.00000 0.00505 0.00472 -0.98163 D14 -3.11206 0.00030 0.00000 0.00042 0.00005 -3.11200 D15 1.12021 -0.00298 0.00000 -0.00218 -0.00286 1.11735 D16 -3.09817 0.00108 0.00000 -0.00019 -0.00002 -3.09819 D17 1.05931 0.00037 0.00000 -0.00481 -0.00469 1.05462 D18 -0.99161 -0.00291 0.00000 -0.00741 -0.00759 -0.99920 D19 1.23702 0.00276 0.00000 -0.00086 -0.00033 1.23668 D20 -0.88869 0.00205 0.00000 -0.00549 -0.00500 -0.89369 D21 -2.93961 -0.00123 0.00000 -0.00809 -0.00791 -2.94751 D22 0.00199 0.00135 0.00000 0.00167 0.00177 0.00375 D23 -3.10221 0.00163 0.00000 0.03666 0.03654 -3.06567 D24 -1.40377 0.00457 0.00000 0.05514 0.05463 -1.34914 D25 3.10745 0.00082 0.00000 -0.03317 -0.03297 3.07449 D26 0.00326 0.00110 0.00000 0.00183 0.00181 0.00507 D27 1.70170 0.00404 0.00000 0.02030 0.01990 1.72159 D28 1.40653 -0.00340 0.00000 -0.05287 -0.05219 1.35434 D29 -1.69767 -0.00311 0.00000 -0.01788 -0.01742 -1.71508 D30 0.00077 -0.00017 0.00000 0.00060 0.00067 0.00144 D31 1.12981 -0.00392 0.00000 -0.03169 -0.03148 1.09833 D32 -0.99785 -0.00327 0.00000 -0.01528 -0.01559 -1.01344 D33 -3.02525 -0.00337 0.00000 -0.03434 -0.03427 -3.05952 D34 -3.10986 0.00189 0.00000 0.03001 0.02965 -3.08022 D35 0.06881 -0.00491 0.00000 0.07018 0.07007 0.13888 D36 -0.00748 0.00157 0.00000 -0.00638 -0.00623 -0.01371 D37 -3.11199 -0.00523 0.00000 0.03379 0.03419 -3.07780 D38 -1.43749 -0.00490 0.00000 -0.00764 -0.00724 -1.44472 D39 1.74119 -0.01171 0.00000 0.03252 0.03318 1.77438 D40 0.99790 0.00386 0.00000 0.01610 0.01640 1.01431 D41 -1.14434 0.00137 0.00000 0.02953 0.02934 -1.11500 D42 3.02339 0.00300 0.00000 0.03294 0.03293 3.05633 D43 -1.65424 0.00556 0.00000 -0.05948 -0.05964 -1.71388 D44 1.52130 -0.00066 0.00000 -0.02260 -0.02240 1.49890 D45 0.92732 0.00115 0.00000 -0.01945 -0.01982 0.90750 D46 -0.93103 -0.00007 0.00000 0.01311 0.01318 -0.91785 D47 1.56038 -0.00604 0.00000 0.00272 0.00216 1.56255 D48 -1.60544 0.00547 0.00000 -0.02701 -0.02733 -1.63276 D49 -3.10837 -0.00790 0.00000 0.03820 0.03792 -3.07045 D50 0.00899 0.00361 0.00000 0.00847 0.00843 0.01742 D51 -0.01088 -0.00237 0.00000 -0.00984 -0.00980 -0.02067 D52 3.10649 0.00913 0.00000 -0.03957 -0.03929 3.06720 D53 0.44750 -0.00292 0.00000 -0.00877 -0.00857 0.43893 D54 -1.48044 0.00017 0.00000 -0.02327 -0.02316 -1.50359 D55 1.70178 -0.00477 0.00000 0.02162 0.02212 1.72390 D56 -0.62597 0.00327 0.00000 0.01903 0.01932 -0.60666 D57 1.28217 0.00015 0.00000 0.02322 0.02310 1.30527 D58 -1.89987 0.00520 0.00000 -0.02134 -0.02171 -1.92157 D59 -1.30952 0.00205 0.00000 -0.00671 -0.00643 -1.31595 D60 1.85425 -0.00851 0.00000 0.02074 0.02109 1.87534 D61 1.51685 -0.00170 0.00000 0.01198 0.01203 1.52888 D62 -1.64724 0.00885 0.00000 -0.01606 -0.01635 -1.66358 Item Value Threshold Converged? Maximum Force 0.051158 0.000450 NO RMS Force 0.009284 0.000300 NO Maximum Displacement 0.095716 0.001800 NO RMS Displacement 0.027026 0.001200 NO Predicted change in Energy=-1.956005D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656031 1.556254 0.529810 2 6 0 -1.411450 2.675697 0.625371 3 6 0 -2.854740 2.674643 0.630088 4 6 0 -3.607146 1.558554 0.544039 5 1 0 0.426240 1.605778 0.493679 6 1 0 -0.934049 3.658135 0.635666 7 1 0 -3.331618 3.657814 0.638537 8 1 0 -4.689332 1.606927 0.494595 9 1 0 -3.250875 0.538387 0.582640 10 1 0 -1.027538 0.540366 0.573947 11 6 0 -1.405228 1.473878 -1.361612 12 6 0 -2.752010 1.464819 -1.378903 13 1 0 -0.815011 0.569923 -1.388916 14 1 0 -0.835394 2.396107 -1.403401 15 1 0 -3.319695 2.388339 -1.416566 16 1 0 -3.336918 0.561533 -1.405283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353862 0.000000 3 C 2.468839 1.443298 0.000000 4 C 2.951150 2.464894 1.348768 0.000000 5 H 1.084007 2.130534 3.453391 4.033977 0.000000 6 H 2.122828 1.092337 2.157856 3.400306 2.466316 7 H 3.403988 2.156796 1.092753 2.119372 4.284079 8 H 4.033772 3.450200 2.126994 1.084394 5.115572 9 H 2.787841 2.820178 2.173192 1.081276 3.829937 10 H 1.082587 2.170178 2.810153 2.773442 1.804167 11 C 2.036064 2.322178 2.740399 2.913266 2.610322 12 C 2.836313 2.698229 2.347397 2.106597 3.691572 13 H 2.163246 2.974454 3.559033 3.536909 2.481504 14 H 2.115379 2.127422 2.879308 3.489503 2.411484 15 H 3.402330 2.809534 2.118241 2.148289 4.277087 16 H 3.452710 3.507231 2.973292 2.206112 4.342564 6 7 8 9 10 6 H 0.000000 7 H 2.397570 0.000000 8 H 4.281297 2.463787 0.000000 9 H 3.886299 3.120972 1.794070 0.000000 10 H 3.119781 3.877040 3.814785 2.223355 0.000000 11 C 2.997016 3.532867 3.774724 2.839308 2.181854 12 C 3.489141 3.035661 2.698779 2.225936 2.764424 13 H 3.694611 4.469781 4.430954 3.133921 1.974556 14 H 2.400050 3.463026 4.367841 3.637311 2.718566 15 H 3.393427 2.415607 2.477710 2.724680 3.554031 16 H 4.419072 3.710011 2.555662 1.989919 3.041552 11 12 13 14 15 11 C 0.000000 12 C 1.346923 0.000000 13 H 1.079924 2.133753 0.000000 14 H 1.084880 2.131036 1.826355 0.000000 15 H 2.122367 1.084700 3.095294 2.484348 0.000000 16 H 2.136751 1.076448 2.521974 3.102142 1.826922 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.418537 -0.501755 0.597349 2 6 0 -0.621669 -1.085747 -0.328338 3 6 0 0.817458 -0.976342 -0.335527 4 6 0 1.524540 -0.284235 0.581095 5 1 0 -2.498403 -0.580110 0.544233 6 1 0 -1.064413 -1.624091 -1.169387 7 1 0 1.325934 -1.438786 -1.185061 8 1 0 2.601451 -0.181162 0.506590 9 1 0 1.138432 0.165623 1.485366 10 1 0 -1.078584 -0.001860 1.495420 11 6 0 -0.809261 1.228457 -0.286228 12 6 0 0.531822 1.353290 -0.296842 13 1 0 -1.429455 1.658604 0.486152 14 1 0 -1.349855 0.757934 -1.100678 15 1 0 1.125567 0.967579 -1.118589 16 1 0 1.083208 1.874263 0.466899 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7512915 4.0610017 2.7527706 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 147.1818880738 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: "\\icnas4.cc.ic.ac.uk\mp3214\3rdyearcomp\Exercise 1\TSFINAL.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 0.003670 -0.000018 -0.008450 Ang= 1.06 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) = 0.159146858166 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 1.0075 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 0.009086592 -0.003211545 0.024340214 2 6 -0.006456164 0.017680536 0.038454824 3 6 0.008527867 0.018207748 0.034852657 4 6 -0.012583412 -0.006157932 0.019705019 5 1 0.000791723 -0.000302017 0.000860006 6 1 0.000017264 0.000346905 0.001205247 7 1 -0.000096718 0.000437225 0.001139816 8 1 -0.000513346 0.000066401 0.000417364 9 1 0.001404814 -0.001587161 0.011363396 10 1 -0.000170388 -0.002432654 0.013350792 11 6 0.009878357 -0.009414226 -0.035685161 12 6 -0.009738387 -0.007386365 -0.033815894 13 1 0.000993219 -0.003744562 -0.012381199 14 1 0.002168242 0.001125928 -0.026958531 15 1 -0.002451704 0.000156766 -0.025689671 16 1 -0.000857958 -0.003785048 -0.011158879 ------------------------------------------------------------------- Cartesian Forces: Max 0.038454824 RMS 0.014071122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040250368 RMS 0.007163234 Search for a saddle point. Step number 3 out of a maximum of 100 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 --- -0.00456 0.00572 0.00626 0.00876 0.01229 Eigenvalues --- 0.01428 0.01647 0.01675 0.01723 0.01781 Eigenvalues --- 0.02117 0.02338 0.02445 0.02767 0.03174 Eigenvalues --- 0.03829 0.03893 0.04471 0.04684 0.04867 Eigenvalues --- 0.06100 0.07093 0.07955 0.08169 0.08460 Eigenvalues --- 0.08791 0.09452 0.10381 0.20692 0.21498 Eigenvalues --- 0.22500 0.23058 0.24709 0.25683 0.26947 Eigenvalues --- 0.27298 0.27602 0.28052 0.33115 0.59092 Eigenvalues --- 0.67874 0.74256 Eigenvectors required to have negative eigenvalues: R4 D35 D4 D43 D10 1 -0.34949 0.26286 -0.25186 -0.22827 0.21479 D52 D39 D49 D6 D28 1 -0.19822 0.19510 0.19264 -0.17688 -0.15773 RFO step: Lambda0=4.818142376D-03 Lambda=-4.54974608D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.399 Iteration 1 RMS(Cart)= 0.02670863 RMS(Int)= 0.00056884 Iteration 2 RMS(Cart)= 0.00047526 RMS(Int)= 0.00033583 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00033583 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55843 0.01145 0.00000 0.01201 0.01245 2.57088 R2 2.04848 0.00075 0.00000 0.00193 0.00193 2.05040 R3 2.04579 0.00309 0.00000 -0.00011 -0.00023 2.04556 R4 3.84760 0.02745 0.00000 -0.00288 -0.00267 3.84493 R5 2.72744 0.00406 0.00000 -0.01621 -0.01574 2.71170 R6 2.06422 0.00033 0.00000 -0.00195 -0.00195 2.06227 R7 4.02025 0.03500 0.00000 0.15822 0.15833 4.17857 R8 2.54880 0.01254 0.00000 0.00991 0.00996 2.55876 R9 2.06500 0.00044 0.00000 -0.00144 -0.00144 2.06356 R10 4.00290 0.04025 0.00000 0.17248 0.17280 4.17569 R11 2.04921 0.00050 0.00000 0.00187 0.00187 2.05107 R12 2.04332 0.00346 0.00000 -0.00109 -0.00099 2.04233 R13 3.76040 0.02585 0.00000 0.10534 0.10506 3.86546 R14 3.73137 0.01874 0.00000 0.09604 0.09586 3.82723 R15 2.54531 0.01231 0.00000 0.01579 0.01532 2.56063 R16 2.04076 0.00222 0.00000 -0.00086 -0.00083 2.03993 R17 2.05013 0.00540 0.00000 -0.00001 -0.00065 2.04948 R18 2.04979 0.00778 0.00000 -0.00099 -0.00138 2.04840 R19 2.03419 0.00322 0.00000 -0.00239 -0.00246 2.03173 A1 2.11959 -0.00144 0.00000 -0.00932 -0.00923 2.11036 A2 2.19143 0.00178 0.00000 0.00713 0.00571 2.19714 A3 1.46430 0.00566 0.00000 0.05591 0.05627 1.52057 A4 1.96801 -0.00038 0.00000 -0.00259 -0.00265 1.96535 A5 1.91586 -0.00317 0.00000 -0.02715 -0.02720 1.88866 A6 1.44409 -0.00234 0.00000 0.01477 0.01456 1.45865 A7 2.16228 0.00027 0.00000 -0.01319 -0.01359 2.14870 A8 2.09494 0.00055 0.00000 -0.00203 -0.00204 2.09290 A9 1.23760 -0.00279 0.00000 -0.03677 -0.03691 1.20069 A10 2.02380 -0.00083 0.00000 0.01313 0.01303 2.03683 A11 1.84813 0.00024 0.00000 -0.01201 -0.01199 1.83615 A12 1.57964 0.00268 0.00000 0.01830 0.01803 1.59767 A13 2.16306 0.00129 0.00000 -0.01172 -0.01215 2.15091 A14 2.02169 -0.00105 0.00000 0.01222 0.01213 2.03382 A15 1.78896 -0.00402 0.00000 -0.01201 -0.01192 1.77704 A16 2.09619 -0.00023 0.00000 -0.00257 -0.00251 2.09368 A17 1.27036 0.00025 0.00000 -0.03621 -0.03631 1.23405 A18 1.60409 0.00399 0.00000 0.01897 0.01874 1.62283 A19 2.12082 0.00030 0.00000 -0.00878 -0.00880 2.11202 A20 2.20761 -0.00048 0.00000 0.01240 0.01167 2.21928 A21 1.95254 0.00046 0.00000 -0.00627 -0.00630 1.94623 A22 1.50987 0.00734 0.00000 -0.00438 -0.00376 1.50612 A23 1.47916 0.00360 0.00000 -0.01055 -0.01034 1.46881 A24 1.96072 -0.00198 0.00000 -0.00456 -0.00459 1.95613 A25 1.42654 -0.00023 0.00000 0.03494 0.03523 1.46177 A26 1.37772 -0.00043 0.00000 0.02212 0.02185 1.39957 A27 2.14186 0.00075 0.00000 -0.00775 -0.00799 2.13387 A28 2.12989 -0.00243 0.00000 -0.01271 -0.01304 2.11685 A29 2.00812 0.00197 0.00000 0.01624 0.01545 2.02357 A30 2.11533 -0.00420 0.00000 -0.01263 -0.01333 2.10200 A31 2.15229 0.00247 0.00000 -0.00592 -0.00553 2.14676 A32 2.01442 0.00209 0.00000 0.01683 0.01648 2.03090 A33 1.49931 0.00183 0.00000 -0.03134 -0.03125 1.46805 A34 1.50351 0.00398 0.00000 -0.00626 -0.00637 1.49714 A35 1.53744 0.00488 0.00000 -0.00540 -0.00536 1.53209 A36 1.53257 0.00275 0.00000 -0.02949 -0.02944 1.50313 D1 3.10210 0.00133 0.00000 -0.02144 -0.02110 3.08100 D2 0.03410 0.00163 0.00000 0.01358 0.01355 0.04765 D3 1.41449 0.00288 0.00000 0.01320 0.01282 1.42731 D4 -0.14460 0.00090 0.00000 -0.08184 -0.08167 -0.22626 D5 3.07059 0.00120 0.00000 -0.04681 -0.04701 3.02358 D6 -1.83220 0.00245 0.00000 -0.04719 -0.04775 -1.87995 D7 1.19141 0.00176 0.00000 -0.02269 -0.02245 1.16896 D8 -1.87659 0.00205 0.00000 0.01234 0.01220 -1.86438 D9 -0.49619 0.00331 0.00000 0.01196 0.01147 -0.48473 D10 1.78356 0.00231 0.00000 0.07351 0.07375 1.85731 D11 -1.45524 0.00184 0.00000 0.01722 0.01709 -1.43815 D12 0.43743 -0.00254 0.00000 -0.00633 -0.00658 0.43085 D13 -0.98163 0.00093 0.00000 0.00626 0.00600 -0.97563 D14 -3.11200 0.00038 0.00000 0.00129 0.00099 -3.11102 D15 1.11735 -0.00188 0.00000 0.00046 -0.00021 1.11714 D16 -3.09819 0.00075 0.00000 -0.00115 -0.00095 -3.09914 D17 1.05462 0.00020 0.00000 -0.00612 -0.00596 1.04866 D18 -0.99920 -0.00206 0.00000 -0.00695 -0.00717 -1.00637 D19 1.23668 0.00195 0.00000 -0.00322 -0.00264 1.23405 D20 -0.89369 0.00140 0.00000 -0.00819 -0.00765 -0.90134 D21 -2.94751 -0.00086 0.00000 -0.00902 -0.00885 -2.95636 D22 0.00375 0.00095 0.00000 0.00186 0.00194 0.00569 D23 -3.06567 0.00094 0.00000 0.03505 0.03493 -3.03074 D24 -1.34914 0.00312 0.00000 0.05419 0.05378 -1.29536 D25 3.07449 0.00072 0.00000 -0.03240 -0.03222 3.04227 D26 0.00507 0.00070 0.00000 0.00079 0.00078 0.00584 D27 1.72159 0.00289 0.00000 0.01994 0.01963 1.74122 D28 1.35434 -0.00224 0.00000 -0.05211 -0.05152 1.30281 D29 -1.71508 -0.00225 0.00000 -0.01892 -0.01853 -1.73361 D30 0.00144 -0.00007 0.00000 0.00023 0.00033 0.00177 D31 1.09833 -0.00248 0.00000 -0.03215 -0.03196 1.06636 D32 -1.01344 -0.00237 0.00000 -0.01632 -0.01662 -1.03006 D33 -3.05952 -0.00240 0.00000 -0.03419 -0.03416 -3.09368 D34 -3.08022 0.00131 0.00000 0.02961 0.02928 -3.05094 D35 0.13888 -0.00358 0.00000 0.07605 0.07591 0.21479 D36 -0.01371 0.00130 0.00000 -0.00437 -0.00425 -0.01796 D37 -3.07780 -0.00360 0.00000 0.04207 0.04238 -3.03542 D38 -1.44472 -0.00383 0.00000 -0.00577 -0.00542 -1.45014 D39 1.77438 -0.00872 0.00000 0.04066 0.04121 1.81558 D40 1.01431 0.00251 0.00000 0.01528 0.01559 1.02990 D41 -1.11500 0.00023 0.00000 0.02731 0.02717 -1.08783 D42 3.05633 0.00188 0.00000 0.03117 0.03121 3.08754 D43 -1.71388 0.00402 0.00000 -0.06565 -0.06576 -1.77964 D44 1.49890 -0.00047 0.00000 -0.02280 -0.02264 1.47626 D45 0.90750 0.00140 0.00000 -0.01609 -0.01665 0.89085 D46 -0.91785 -0.00025 0.00000 0.01272 0.01289 -0.90496 D47 1.56255 -0.00457 0.00000 0.01010 0.00958 1.57213 D48 -1.63276 0.00391 0.00000 -0.02989 -0.03010 -1.66287 D49 -3.07045 -0.00585 0.00000 0.04799 0.04765 -3.02281 D50 0.01742 0.00263 0.00000 0.00801 0.00796 0.02538 D51 -0.02067 -0.00176 0.00000 -0.00939 -0.00932 -0.03000 D52 3.06720 0.00672 0.00000 -0.04938 -0.04901 3.01820 D53 0.43893 -0.00238 0.00000 -0.00708 -0.00693 0.43200 D54 -1.50359 0.00005 0.00000 -0.02302 -0.02289 -1.52649 D55 1.72390 -0.00356 0.00000 0.03199 0.03254 1.75645 D56 -0.60666 0.00334 0.00000 0.01946 0.01971 -0.58695 D57 1.30527 0.00071 0.00000 0.02704 0.02685 1.33212 D58 -1.92157 0.00447 0.00000 -0.02730 -0.02775 -1.94932 D59 -1.31595 0.00100 0.00000 -0.01146 -0.01111 -1.32706 D60 1.87534 -0.00687 0.00000 0.02612 0.02660 1.90194 D61 1.52888 -0.00116 0.00000 0.01224 0.01226 1.54114 D62 -1.66358 0.00669 0.00000 -0.02642 -0.02674 -1.69032 Item Value Threshold Converged? Maximum Force 0.040250 0.000450 NO RMS Force 0.007163 0.000300 NO Maximum Displacement 0.098000 0.001800 NO RMS Displacement 0.026837 0.001200 NO Predicted change in Energy=-1.429740D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.671377 1.566764 0.523560 2 6 0 -1.415354 2.696500 0.668528 3 6 0 -2.850308 2.694686 0.674740 4 6 0 -3.591632 1.569244 0.543466 5 1 0 0.411130 1.615484 0.467997 6 1 0 -0.926135 3.671856 0.685617 7 1 0 -3.339218 3.670986 0.690396 8 1 0 -4.673392 1.617700 0.469287 9 1 0 -3.243968 0.547766 0.604649 10 1 0 -1.039010 0.551234 0.596179 11 6 0 -1.400948 1.452603 -1.372357 12 6 0 -2.755705 1.441067 -1.396920 13 1 0 -0.816095 0.546371 -1.416795 14 1 0 -0.844211 2.380564 -1.444151 15 1 0 -3.311659 2.369355 -1.461614 16 1 0 -3.332912 0.534972 -1.438892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360449 0.000000 3 C 2.458212 1.434969 0.000000 4 C 2.920324 2.454085 1.354036 0.000000 5 H 1.085026 2.131866 3.441569 4.003741 0.000000 6 H 2.126635 1.091305 2.158106 3.397949 2.462580 7 H 3.401906 2.156701 1.091989 2.121938 4.282483 8 H 4.002707 3.437778 2.127380 1.085382 5.084523 9 H 2.768241 2.822227 2.183837 1.080755 3.810307 10 H 1.082464 2.179228 2.807376 2.748637 1.803321 11 C 2.034652 2.390125 2.798932 2.912573 2.587868 12 C 2.836983 2.763826 2.423280 2.116673 3.679291 13 H 2.197071 3.054625 3.623230 3.548591 2.490286 14 H 2.136359 2.211207 2.934757 3.486715 2.411958 15 H 3.399436 2.870628 2.209682 2.176904 4.260385 16 H 3.464042 3.576374 3.060182 2.250866 4.338385 6 7 8 9 10 6 H 0.000000 7 H 2.413089 0.000000 8 H 4.278819 2.458636 0.000000 9 H 3.890867 3.125848 1.790623 0.000000 10 H 3.123944 3.877202 3.789747 2.204978 0.000000 11 C 3.063623 3.596257 3.758696 2.850264 2.195131 12 C 3.558189 3.109649 2.681688 2.245588 2.776922 13 H 3.768408 4.535374 4.425357 3.159241 2.025285 14 H 2.491999 3.527965 4.348083 3.649049 2.747243 15 H 3.463790 2.515184 2.479452 2.755396 3.564409 16 H 4.488447 3.790579 2.571056 2.045515 3.066556 11 12 13 14 15 11 C 0.000000 12 C 1.355029 0.000000 13 H 1.079483 2.136109 0.000000 14 H 1.084537 2.130421 1.834612 0.000000 15 H 2.121136 1.083969 3.090811 2.467535 0.000000 16 H 2.139851 1.075145 2.516940 3.098366 1.834647 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.389915 -0.527386 0.587948 2 6 0 -0.583904 -1.145845 -0.316859 3 6 0 0.843591 -0.999740 -0.323721 4 6 0 1.516133 -0.239394 0.572368 5 1 0 -2.469397 -0.618062 0.526476 6 1 0 -1.023488 -1.705991 -1.143872 7 1 0 1.376618 -1.456550 -1.160170 8 1 0 2.587141 -0.087013 0.484182 9 1 0 1.128722 0.189369 1.485661 10 1 0 -1.064642 -0.036401 1.496166 11 6 0 -0.848631 1.229350 -0.284231 12 6 0 0.495756 1.398305 -0.297733 13 1 0 -1.476530 1.665224 0.478030 14 1 0 -1.365949 0.762197 -1.115117 15 1 0 1.085640 1.041612 -1.134269 16 1 0 1.023709 1.953878 0.456285 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5808450 4.1173458 2.7038778 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 146.6344610156 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: "\\icnas4.cc.ic.ac.uk\mp3214\3rdyearcomp\Exercise 1\TSFINAL.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999907 0.003363 -0.000005 -0.013247 Ang= 1.57 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) = 0.144710074681 A.U. after 14 cycles NFock= 13 Conv=0.66D-08 -V/T= 1.0069 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 0.006890313 -0.000131785 0.019068085 2 6 -0.003941982 0.011245818 0.029791993 3 6 0.006488856 0.012491953 0.026494326 4 6 -0.011136498 -0.003734346 0.013657118 5 1 0.000432271 -0.000441032 0.000621977 6 1 -0.000105806 0.000318615 0.001322409 7 1 0.000056979 0.000408281 0.001275714 8 1 -0.000230427 0.000007865 0.000405186 9 1 0.002353217 -0.000485456 0.009966355 10 1 -0.000705868 -0.001369603 0.011892509 11 6 0.005920396 -0.007253966 -0.027420322 12 6 -0.005459430 -0.004456884 -0.023985699 13 1 0.001312159 -0.002870942 -0.010612965 14 1 0.002203910 0.000147439 -0.022314504 15 1 -0.002764860 -0.000766029 -0.020786738 16 1 -0.001313231 -0.003109927 -0.009375445 ------------------------------------------------------------------- Cartesian Forces: Max 0.029791993 RMS 0.010751311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031111527 RMS 0.005481841 Search for a saddle point. Step number 4 out of a maximum of 100 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 --- -0.00369 0.00571 0.00626 0.00878 0.01237 Eigenvalues --- 0.01425 0.01644 0.01677 0.01721 0.01779 Eigenvalues --- 0.02109 0.02334 0.02425 0.02719 0.03159 Eigenvalues --- 0.03812 0.03881 0.04425 0.04606 0.04824 Eigenvalues --- 0.06098 0.07040 0.07915 0.08006 0.08418 Eigenvalues --- 0.08764 0.09420 0.10315 0.20651 0.21479 Eigenvalues --- 0.22440 0.23044 0.24674 0.25675 0.26936 Eigenvalues --- 0.27288 0.27596 0.28040 0.33080 0.58861 Eigenvalues --- 0.67770 0.74063 Eigenvectors required to have negative eigenvalues: R4 D35 D4 D43 D10 1 -0.35007 0.25674 -0.25082 -0.22840 0.22045 D52 D49 D39 D6 R10 1 -0.19659 0.19185 0.19084 -0.18098 0.16125 RFO step: Lambda0=2.810483794D-03 Lambda=-3.30751068D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.421 Iteration 1 RMS(Cart)= 0.02598778 RMS(Int)= 0.00048139 Iteration 2 RMS(Cart)= 0.00041764 RMS(Int)= 0.00027852 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00027852 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57088 0.00694 0.00000 0.00885 0.00902 2.57990 R2 2.05040 0.00038 0.00000 0.00080 0.00080 2.05120 R3 2.04556 0.00212 0.00000 -0.00008 -0.00022 2.04535 R4 3.84493 0.02165 0.00000 0.00302 0.00310 3.84804 R5 2.71170 0.00335 0.00000 -0.01212 -0.01177 2.69993 R6 2.06227 0.00026 0.00000 -0.00144 -0.00144 2.06082 R7 4.17857 0.02765 0.00000 0.16473 0.16481 4.34339 R8 2.55876 0.00841 0.00000 0.00866 0.00863 2.56739 R9 2.06356 0.00036 0.00000 -0.00098 -0.00098 2.06258 R10 4.17569 0.03111 0.00000 0.17391 0.17409 4.34979 R11 2.05107 0.00020 0.00000 0.00022 0.00022 2.05130 R12 2.04233 0.00232 0.00000 -0.00067 -0.00068 2.04165 R13 3.86546 0.02006 0.00000 0.09995 0.09983 3.96529 R14 3.82723 0.01539 0.00000 0.10028 0.10023 3.92746 R15 2.56063 0.00872 0.00000 0.01392 0.01356 2.57420 R16 2.03993 0.00164 0.00000 0.00023 0.00032 2.04025 R17 2.04948 0.00378 0.00000 -0.00074 -0.00110 2.04837 R18 2.04840 0.00541 0.00000 -0.00215 -0.00236 2.04605 R19 2.03173 0.00253 0.00000 0.00021 0.00023 2.03196 A1 2.11036 -0.00074 0.00000 -0.00521 -0.00518 2.10518 A2 2.19714 0.00091 0.00000 -0.00109 -0.00251 2.19464 A3 1.52057 0.00418 0.00000 0.05132 0.05168 1.57226 A4 1.96535 -0.00023 0.00000 -0.00134 -0.00141 1.96394 A5 1.88866 -0.00231 0.00000 -0.02465 -0.02476 1.86390 A6 1.45865 -0.00175 0.00000 0.01667 0.01673 1.47538 A7 2.14870 0.00041 0.00000 -0.01157 -0.01190 2.13679 A8 2.09290 0.00034 0.00000 -0.00101 -0.00097 2.09192 A9 1.20069 -0.00176 0.00000 -0.03318 -0.03338 1.16732 A10 2.03683 -0.00074 0.00000 0.01002 0.00998 2.04681 A11 1.83615 0.00005 0.00000 -0.01107 -0.01104 1.82510 A12 1.59767 0.00198 0.00000 0.01869 0.01856 1.61623 A13 2.15091 0.00120 0.00000 -0.00983 -0.01019 2.14072 A14 2.03382 -0.00085 0.00000 0.00954 0.00950 2.04332 A15 1.77704 -0.00275 0.00000 -0.00983 -0.00972 1.76733 A16 2.09368 -0.00032 0.00000 -0.00209 -0.00198 2.09171 A17 1.23405 0.00024 0.00000 -0.03330 -0.03351 1.20054 A18 1.62283 0.00295 0.00000 0.01964 0.01952 1.64235 A19 2.11202 0.00066 0.00000 -0.00412 -0.00415 2.10786 A20 2.21928 -0.00111 0.00000 0.00054 -0.00020 2.21908 A21 1.94623 0.00075 0.00000 -0.00071 -0.00077 1.94546 A22 1.50612 0.00522 0.00000 -0.00597 -0.00573 1.50039 A23 1.46881 0.00270 0.00000 -0.01326 -0.01325 1.45557 A24 1.95613 -0.00167 0.00000 -0.00567 -0.00569 1.95045 A25 1.46177 -0.00012 0.00000 0.03183 0.03196 1.49374 A26 1.39957 -0.00018 0.00000 0.02610 0.02600 1.42557 A27 2.13387 0.00066 0.00000 -0.00709 -0.00724 2.12663 A28 2.11685 -0.00167 0.00000 -0.01097 -0.01135 2.10550 A29 2.02357 0.00135 0.00000 0.01101 0.01013 2.03370 A30 2.10200 -0.00258 0.00000 -0.00645 -0.00711 2.09489 A31 2.14676 0.00162 0.00000 -0.00733 -0.00704 2.13971 A32 2.03090 0.00141 0.00000 0.01053 0.01013 2.04104 A33 1.46805 0.00124 0.00000 -0.02860 -0.02844 1.43961 A34 1.49714 0.00237 0.00000 -0.01444 -0.01461 1.48253 A35 1.53209 0.00302 0.00000 -0.01359 -0.01362 1.51846 A36 1.50313 0.00195 0.00000 -0.02687 -0.02676 1.47637 D1 3.08100 0.00100 0.00000 -0.01819 -0.01795 3.06305 D2 0.04765 0.00103 0.00000 0.01017 0.01019 0.05784 D3 1.42731 0.00218 0.00000 0.01230 0.01207 1.43938 D4 -0.22626 0.00049 0.00000 -0.07921 -0.07899 -0.30525 D5 3.02358 0.00052 0.00000 -0.05085 -0.05085 2.97272 D6 -1.87995 0.00167 0.00000 -0.04872 -0.04898 -1.92893 D7 1.16896 0.00126 0.00000 -0.02006 -0.02001 1.14895 D8 -1.86438 0.00128 0.00000 0.00831 0.00812 -1.85626 D9 -0.48473 0.00243 0.00000 0.01044 0.01000 -0.47472 D10 1.85731 0.00180 0.00000 0.07075 0.07076 1.92807 D11 -1.43815 0.00127 0.00000 0.01375 0.01366 -1.42449 D12 0.43085 -0.00193 0.00000 -0.00627 -0.00645 0.42440 D13 -0.97563 0.00090 0.00000 0.00771 0.00748 -0.96815 D14 -3.11102 0.00045 0.00000 0.00306 0.00285 -3.10817 D15 1.11714 -0.00102 0.00000 0.00529 0.00465 1.12179 D16 -3.09914 0.00053 0.00000 -0.00145 -0.00128 -3.10043 D17 1.04866 0.00008 0.00000 -0.00610 -0.00592 1.04274 D18 -1.00637 -0.00139 0.00000 -0.00387 -0.00412 -1.01049 D19 1.23405 0.00134 0.00000 -0.00495 -0.00444 1.22961 D20 -0.90134 0.00089 0.00000 -0.00960 -0.00908 -0.91041 D21 -2.95636 -0.00058 0.00000 -0.00737 -0.00727 -2.96364 D22 0.00569 0.00065 0.00000 0.00172 0.00173 0.00741 D23 -3.03074 0.00037 0.00000 0.02781 0.02772 -3.00302 D24 -1.29536 0.00203 0.00000 0.04801 0.04782 -1.24754 D25 3.04227 0.00069 0.00000 -0.02639 -0.02631 3.01596 D26 0.00584 0.00041 0.00000 -0.00029 -0.00032 0.00553 D27 1.74122 0.00207 0.00000 0.01991 0.01979 1.76101 D28 1.30281 -0.00139 0.00000 -0.04584 -0.04556 1.25725 D29 -1.73361 -0.00167 0.00000 -0.01974 -0.01956 -1.75317 D30 0.00177 -0.00001 0.00000 0.00046 0.00054 0.00231 D31 1.06636 -0.00144 0.00000 -0.02722 -0.02708 1.03928 D32 -1.03006 -0.00171 0.00000 -0.01503 -0.01525 -1.04531 D33 -3.09368 -0.00157 0.00000 -0.02965 -0.02967 -3.12335 D34 -3.05094 0.00078 0.00000 0.02429 0.02409 -3.02685 D35 0.21479 -0.00258 0.00000 0.07130 0.07113 0.28592 D36 -0.01796 0.00105 0.00000 -0.00202 -0.00196 -0.01993 D37 -3.03542 -0.00231 0.00000 0.04500 0.04508 -2.99034 D38 -1.45014 -0.00288 0.00000 -0.00614 -0.00588 -1.45602 D39 1.81558 -0.00623 0.00000 0.04087 0.04116 1.85675 D40 1.02990 0.00155 0.00000 0.01134 0.01158 1.04147 D41 -1.08783 -0.00051 0.00000 0.02004 0.01998 -1.06784 D42 3.08754 0.00098 0.00000 0.02475 0.02485 3.11239 D43 -1.77964 0.00283 0.00000 -0.06325 -0.06323 -1.84288 D44 1.47626 -0.00027 0.00000 -0.01974 -0.01962 1.45664 D45 0.89085 0.00154 0.00000 -0.00987 -0.01047 0.88038 D46 -0.90496 -0.00037 0.00000 0.01038 0.01060 -0.89436 D47 1.57213 -0.00323 0.00000 0.01618 0.01587 1.58799 D48 -1.66287 0.00281 0.00000 -0.02644 -0.02650 -1.68936 D49 -3.02281 -0.00420 0.00000 0.04955 0.04925 -2.97355 D50 0.02538 0.00184 0.00000 0.00693 0.00689 0.03227 D51 -0.03000 -0.00126 0.00000 -0.00813 -0.00806 -0.03806 D52 3.01820 0.00478 0.00000 -0.05075 -0.05042 2.96777 D53 0.43200 -0.00185 0.00000 -0.00637 -0.00629 0.42571 D54 -1.52649 0.00012 0.00000 -0.01892 -0.01880 -1.54529 D55 1.75645 -0.00244 0.00000 0.03755 0.03794 1.79438 D56 -0.58695 0.00291 0.00000 0.01979 0.01984 -0.56711 D57 1.33212 0.00079 0.00000 0.02799 0.02772 1.35984 D58 -1.94932 0.00352 0.00000 -0.02756 -0.02795 -1.97727 D59 -1.32706 0.00047 0.00000 -0.01481 -0.01450 -1.34155 D60 1.90194 -0.00521 0.00000 0.02594 0.02636 1.92830 D61 1.54114 -0.00085 0.00000 0.00976 0.00972 1.55086 D62 -1.69032 0.00475 0.00000 -0.03205 -0.03224 -1.72256 Item Value Threshold Converged? Maximum Force 0.031112 0.000450 NO RMS Force 0.005482 0.000300 NO Maximum Displacement 0.097966 0.001800 NO RMS Displacement 0.026082 0.001200 NO Predicted change in Energy=-1.104424D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.685346 1.577433 0.518433 2 6 0 -1.418261 2.713373 0.708994 3 6 0 -2.846985 2.711183 0.716099 4 6 0 -3.579183 1.579999 0.542570 5 1 0 0.396713 1.623310 0.446042 6 1 0 -0.919884 3.683011 0.735468 7 1 0 -3.345113 3.682001 0.742238 8 1 0 -4.659492 1.626843 0.447456 9 1 0 -3.233541 0.559848 0.626694 10 1 0 -1.051438 0.564087 0.621327 11 6 0 -1.396736 1.434038 -1.384158 12 6 0 -2.758549 1.421473 -1.414323 13 1 0 -0.817197 0.525042 -1.443383 14 1 0 -0.850434 2.364183 -1.490639 15 1 0 -3.306975 2.350086 -1.510184 16 1 0 -3.328376 0.511243 -1.468941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365224 0.000000 3 C 2.448906 1.428743 0.000000 4 C 2.893939 2.445775 1.358603 0.000000 5 H 1.085448 2.133427 3.431905 3.977303 0.000000 6 H 2.129688 1.090541 2.158366 3.395841 2.461618 7 H 3.399067 2.156874 1.091468 2.124398 4.281028 8 H 3.975086 3.428487 2.129118 1.085499 5.056206 9 H 2.745996 2.817744 2.187616 1.080395 3.787127 10 H 1.082350 2.182126 2.800535 2.725395 1.802726 11 C 2.036293 2.453252 2.854015 2.914903 2.569419 12 C 2.838669 2.823801 2.491961 2.127910 3.668430 13 H 2.230165 3.127746 3.682746 3.561673 2.499940 14 H 2.163931 2.298422 2.996050 3.492127 2.419711 15 H 3.403707 2.936659 2.301808 2.209283 4.251157 16 H 3.474482 3.638861 3.137813 2.291576 4.333606 6 7 8 9 10 6 H 0.000000 7 H 2.425238 0.000000 8 H 4.277317 2.457267 0.000000 9 H 3.888314 3.126282 1.789956 0.000000 10 H 3.123784 3.872590 3.765334 2.182114 0.000000 11 C 3.126993 3.656647 3.746673 2.860347 2.213146 12 C 3.621719 3.178805 2.668704 2.265781 2.791632 13 H 3.838061 4.597139 4.421817 3.182004 2.078322 14 H 2.588375 3.598028 4.336911 3.663048 2.782292 15 H 3.538057 2.617032 2.486913 2.788655 3.580584 16 H 4.551963 3.865656 2.586312 2.098343 3.091353 11 12 13 14 15 11 C 0.000000 12 C 1.362205 0.000000 13 H 1.079651 2.138523 0.000000 14 H 1.083953 2.129655 1.840049 0.000000 15 H 2.122273 1.082720 3.087757 2.456659 0.000000 16 H 2.142422 1.075269 2.511347 3.094197 1.839429 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.350547 -0.583869 0.576888 2 6 0 -0.520857 -1.210154 -0.308106 3 6 0 0.892156 -0.998835 -0.314866 4 6 0 1.513268 -0.167666 0.562165 5 1 0 -2.426615 -0.709438 0.509744 6 1 0 -0.941940 -1.799276 -1.123522 7 1 0 1.456098 -1.437446 -1.140028 8 1 0 2.571591 0.052842 0.463992 9 1 0 1.111412 0.225425 1.484794 10 1 0 -1.045895 -0.102433 1.497154 11 6 0 -0.913166 1.211350 -0.278901 12 6 0 0.427973 1.449434 -0.295228 13 1 0 -1.557691 1.634404 0.476917 14 1 0 -1.402260 0.747834 -1.127956 15 1 0 1.022274 1.143369 -1.146940 16 1 0 0.920063 2.043161 0.454131 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4367731 4.1610101 2.6560218 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 146.1187013880 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: "\\icnas4.cc.ic.ac.uk\mp3214\3rdyearcomp\Exercise 1\TSFINAL.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999726 0.001294 -0.000084 -0.023354 Ang= 2.68 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) = 0.133535570322 A.U. after 14 cycles NFock= 13 Conv=0.51D-08 -V/T= 1.0063 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 0.005664331 0.001130161 0.014768027 2 6 -0.002527225 0.007103610 0.022159842 3 6 0.004699173 0.008341524 0.019419287 4 6 -0.009507744 -0.002129729 0.009119982 5 1 0.000228030 -0.000459356 0.000394909 6 1 -0.000200934 0.000315989 0.001363170 7 1 0.000201524 0.000379920 0.001324459 8 1 -0.000073253 -0.000014113 0.000349411 9 1 0.002710295 0.000054308 0.008402754 10 1 -0.001013549 -0.000786380 0.010060499 11 6 0.002401843 -0.005338067 -0.020598105 12 6 -0.001922865 -0.002805634 -0.016274586 13 1 0.001428259 -0.001979348 -0.008693237 14 1 0.002374806 -0.000461865 -0.017832094 15 1 -0.002966694 -0.001140247 -0.016402269 16 1 -0.001495995 -0.002210773 -0.007562047 ------------------------------------------------------------------- Cartesian Forces: Max 0.022159842 RMS 0.008056222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023311544 RMS 0.004097613 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.00181 0.00571 0.00625 0.00880 0.01251 Eigenvalues --- 0.01422 0.01640 0.01678 0.01718 0.01776 Eigenvalues --- 0.02101 0.02326 0.02397 0.02656 0.03143 Eigenvalues --- 0.03786 0.03863 0.04334 0.04533 0.04765 Eigenvalues --- 0.06083 0.06970 0.07728 0.07918 0.08368 Eigenvalues --- 0.08712 0.09377 0.10207 0.20601 0.21456 Eigenvalues --- 0.22379 0.23027 0.24634 0.25665 0.26926 Eigenvalues --- 0.27275 0.27589 0.28025 0.33040 0.58551 Eigenvalues --- 0.67642 0.73919 Eigenvectors required to have negative eigenvalues: R4 D35 D4 D43 D10 1 0.35102 -0.25268 0.24700 0.22907 -0.22297 D52 D49 D39 R10 D6 1 0.19152 -0.18693 -0.18560 -0.18528 0.17776 RFO step: Lambda0=2.080211321D-03 Lambda=-2.34394067D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.419 Iteration 1 RMS(Cart)= 0.02631227 RMS(Int)= 0.00056026 Iteration 2 RMS(Cart)= 0.00048810 RMS(Int)= 0.00031436 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00031436 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57990 0.00428 0.00000 0.00983 0.00998 2.58988 R2 2.05120 0.00018 0.00000 0.00047 0.00047 2.05166 R3 2.04535 0.00151 0.00000 0.00070 0.00059 2.04593 R4 3.84804 0.01667 0.00000 -0.01287 -0.01295 3.83508 R5 2.69993 0.00273 0.00000 -0.01227 -0.01195 2.68799 R6 2.06082 0.00022 0.00000 -0.00133 -0.00133 2.05950 R7 4.34339 0.02121 0.00000 0.16815 0.16820 4.51158 R8 2.56739 0.00553 0.00000 0.00960 0.00957 2.57695 R9 2.06258 0.00028 0.00000 -0.00101 -0.00101 2.06156 R10 4.34979 0.02331 0.00000 0.17540 0.17556 4.52535 R11 2.05130 0.00004 0.00000 -0.00036 -0.00036 2.05094 R12 2.04165 0.00160 0.00000 -0.00004 -0.00006 2.04159 R13 3.96529 0.01512 0.00000 0.08800 0.08793 4.05323 R14 3.92746 0.01220 0.00000 0.09186 0.09188 4.01934 R15 2.57420 0.00567 0.00000 0.01392 0.01360 2.58779 R16 2.04025 0.00115 0.00000 0.00086 0.00099 2.04124 R17 2.04837 0.00269 0.00000 -0.00063 -0.00087 2.04750 R18 2.04605 0.00384 0.00000 -0.00219 -0.00234 2.04370 R19 2.03196 0.00182 0.00000 0.00084 0.00087 2.03284 A1 2.10518 -0.00026 0.00000 -0.00403 -0.00404 2.10114 A2 2.19464 0.00031 0.00000 -0.00640 -0.00808 2.18656 A3 1.57226 0.00288 0.00000 0.05266 0.05313 1.62538 A4 1.96394 -0.00012 0.00000 -0.00113 -0.00122 1.96271 A5 1.86390 -0.00160 0.00000 -0.02389 -0.02410 1.83980 A6 1.47538 -0.00121 0.00000 0.01943 0.01965 1.49503 A7 2.13679 0.00045 0.00000 -0.01226 -0.01268 2.12411 A8 2.09192 0.00024 0.00000 -0.00028 -0.00017 2.09175 A9 1.16732 -0.00108 0.00000 -0.03581 -0.03600 1.13132 A10 2.04681 -0.00067 0.00000 0.00942 0.00941 2.05622 A11 1.82510 -0.00002 0.00000 -0.01040 -0.01049 1.81461 A12 1.61623 0.00146 0.00000 0.02113 0.02106 1.63729 A13 2.14072 0.00103 0.00000 -0.01100 -0.01143 2.12929 A14 2.04332 -0.00070 0.00000 0.00922 0.00920 2.05252 A15 1.76733 -0.00186 0.00000 -0.00782 -0.00774 1.75959 A16 2.09171 -0.00028 0.00000 -0.00109 -0.00091 2.09080 A17 1.20054 0.00025 0.00000 -0.03725 -0.03753 1.16301 A18 1.64235 0.00217 0.00000 0.02196 0.02186 1.66421 A19 2.10786 0.00081 0.00000 -0.00272 -0.00279 2.10508 A20 2.21908 -0.00141 0.00000 -0.00580 -0.00677 2.21231 A21 1.94546 0.00087 0.00000 0.00170 0.00161 1.94708 A22 1.50039 0.00349 0.00000 -0.01015 -0.01004 1.49035 A23 1.45557 0.00185 0.00000 -0.01723 -0.01729 1.43828 A24 1.95045 -0.00128 0.00000 -0.00505 -0.00512 1.94533 A25 1.49374 -0.00016 0.00000 0.03179 0.03191 1.52565 A26 1.42557 0.00001 0.00000 0.03157 0.03158 1.45715 A27 2.12663 0.00058 0.00000 -0.00771 -0.00787 2.11876 A28 2.10550 -0.00104 0.00000 -0.00999 -0.01047 2.09503 A29 2.03370 0.00080 0.00000 0.00648 0.00529 2.03899 A30 2.09489 -0.00140 0.00000 -0.00442 -0.00518 2.08971 A31 2.13971 0.00110 0.00000 -0.00750 -0.00722 2.13249 A32 2.04104 0.00076 0.00000 0.00608 0.00544 2.04647 A33 1.43961 0.00094 0.00000 -0.02910 -0.02891 1.41070 A34 1.48253 0.00125 0.00000 -0.02260 -0.02279 1.45974 A35 1.51846 0.00171 0.00000 -0.02175 -0.02179 1.49667 A36 1.47637 0.00145 0.00000 -0.02836 -0.02825 1.44812 D1 3.06305 0.00069 0.00000 -0.01842 -0.01819 3.04486 D2 0.05784 0.00054 0.00000 0.00847 0.00849 0.06633 D3 1.43938 0.00156 0.00000 0.01171 0.01154 1.45092 D4 -0.30525 0.00027 0.00000 -0.08513 -0.08481 -0.39006 D5 2.97272 0.00012 0.00000 -0.05824 -0.05812 2.91460 D6 -1.92893 0.00114 0.00000 -0.05500 -0.05508 -1.98400 D7 1.14895 0.00083 0.00000 -0.02246 -0.02244 1.12651 D8 -1.85626 0.00068 0.00000 0.00444 0.00425 -1.85202 D9 -0.47472 0.00170 0.00000 0.00768 0.00729 -0.46743 D10 1.92807 0.00122 0.00000 0.07564 0.07549 2.00356 D11 -1.42449 0.00080 0.00000 0.01329 0.01319 -1.41130 D12 0.42440 -0.00142 0.00000 -0.00475 -0.00495 0.41945 D13 -0.96815 0.00079 0.00000 0.00788 0.00770 -0.96045 D14 -3.10817 0.00043 0.00000 0.00362 0.00344 -3.10473 D15 1.12179 -0.00041 0.00000 0.00868 0.00807 1.12986 D16 -3.10043 0.00034 0.00000 -0.00208 -0.00191 -3.10233 D17 1.04274 -0.00001 0.00000 -0.00635 -0.00617 1.03657 D18 -1.01049 -0.00086 0.00000 -0.00128 -0.00154 -1.01203 D19 1.22961 0.00084 0.00000 -0.00604 -0.00549 1.22412 D20 -0.91041 0.00049 0.00000 -0.01031 -0.00975 -0.92016 D21 -2.96364 -0.00036 0.00000 -0.00524 -0.00512 -2.96876 D22 0.00741 0.00044 0.00000 0.00140 0.00139 0.00881 D23 -3.00302 0.00000 0.00000 0.02651 0.02641 -2.97661 D24 -1.24754 0.00127 0.00000 0.05041 0.05028 -1.19725 D25 3.01596 0.00065 0.00000 -0.02550 -0.02543 2.99052 D26 0.00553 0.00021 0.00000 -0.00039 -0.00042 0.00511 D27 1.76101 0.00148 0.00000 0.02352 0.02346 1.78446 D28 1.25725 -0.00083 0.00000 -0.04792 -0.04771 1.20954 D29 -1.75317 -0.00127 0.00000 -0.02281 -0.02269 -1.77587 D30 0.00231 0.00001 0.00000 0.00110 0.00118 0.00349 D31 1.03928 -0.00069 0.00000 -0.02730 -0.02717 1.01211 D32 -1.04531 -0.00113 0.00000 -0.01546 -0.01567 -1.06098 D33 -3.12335 -0.00089 0.00000 -0.03013 -0.03021 3.12962 D34 -3.02685 0.00044 0.00000 0.02411 0.02391 -3.00294 D35 0.28592 -0.00183 0.00000 0.07779 0.07755 0.36347 D36 -0.01993 0.00086 0.00000 -0.00096 -0.00093 -0.02086 D37 -2.99034 -0.00140 0.00000 0.05273 0.05270 -2.93764 D38 -1.45602 -0.00212 0.00000 -0.00527 -0.00500 -1.46102 D39 1.85675 -0.00439 0.00000 0.04841 0.04864 1.90538 D40 1.04147 0.00081 0.00000 0.01006 0.01027 1.05175 D41 -1.06784 -0.00092 0.00000 0.01925 0.01925 -1.04860 D42 3.11239 0.00031 0.00000 0.02398 0.02415 3.13654 D43 -1.84288 0.00202 0.00000 -0.07037 -0.07031 -1.91319 D44 1.45664 -0.00009 0.00000 -0.02055 -0.02046 1.43618 D45 0.88038 0.00162 0.00000 -0.00840 -0.00925 0.87113 D46 -0.89436 -0.00047 0.00000 0.01069 0.01105 -0.88331 D47 1.58799 -0.00207 0.00000 0.02453 0.02427 1.61227 D48 -1.68936 0.00204 0.00000 -0.02724 -0.02726 -1.71662 D49 -2.97355 -0.00288 0.00000 0.05785 0.05756 -2.91600 D50 0.03227 0.00124 0.00000 0.00608 0.00603 0.03830 D51 -0.03806 -0.00084 0.00000 -0.00719 -0.00711 -0.04517 D52 2.96777 0.00327 0.00000 -0.05896 -0.05864 2.90913 D53 0.42571 -0.00136 0.00000 -0.00424 -0.00424 0.42147 D54 -1.54529 0.00017 0.00000 -0.01724 -0.01714 -1.56243 D55 1.79438 -0.00158 0.00000 0.04704 0.04726 1.84164 D56 -0.56711 0.00225 0.00000 0.01834 0.01841 -0.54871 D57 1.35984 0.00070 0.00000 0.03005 0.02980 1.38965 D58 -1.97727 0.00262 0.00000 -0.03315 -0.03339 -2.01066 D59 -1.34155 0.00010 0.00000 -0.01774 -0.01745 -1.35900 D60 1.92830 -0.00383 0.00000 0.03216 0.03250 1.96081 D61 1.55086 -0.00059 0.00000 0.00910 0.00909 1.55995 D62 -1.72256 0.00324 0.00000 -0.04189 -0.04198 -1.76454 Item Value Threshold Converged? Maximum Force 0.023312 0.000450 NO RMS Force 0.004098 0.000300 NO Maximum Displacement 0.102514 0.001800 NO RMS Displacement 0.026436 0.001200 NO Predicted change in Energy=-7.688656D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.700419 1.588321 0.509252 2 6 0 -1.421122 2.729120 0.748930 3 6 0 -2.843521 2.726962 0.756393 4 6 0 -3.565586 1.591304 0.536200 5 1 0 0.380745 1.630432 0.419571 6 1 0 -0.913870 3.692903 0.788512 7 1 0 -3.350221 3.692248 0.796485 8 1 0 -4.643670 1.635793 0.419371 9 1 0 -3.219939 0.573748 0.647071 10 1 0 -1.065016 0.578077 0.645745 11 6 0 -1.392969 1.416947 -1.390651 12 6 0 -2.761854 1.402887 -1.425535 13 1 0 -0.818763 0.505112 -1.465632 14 1 0 -0.856195 2.346383 -1.538903 15 1 0 -3.304494 2.328729 -1.559542 16 1 0 -3.323900 0.488189 -1.493575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370504 0.000000 3 C 2.439358 1.422421 0.000000 4 C 2.865295 2.436926 1.363665 0.000000 5 H 1.085694 2.135958 3.422239 3.948247 0.000000 6 H 2.133732 1.089838 2.158153 3.392930 2.462911 7 H 3.395654 2.156688 1.090931 2.127933 4.279400 8 H 3.944561 3.418888 2.131847 1.085308 5.024418 9 H 2.719620 2.809226 2.188601 1.080363 3.759423 10 H 1.082661 2.182761 2.791600 2.700273 1.802451 11 C 2.029439 2.510059 2.903453 2.909195 2.543333 12 C 2.833249 2.878325 2.553557 2.128353 3.651318 13 H 2.255552 3.195831 3.738136 3.568218 2.501831 14 H 2.189489 2.387427 3.059851 3.495281 2.424506 15 H 3.407245 3.006069 2.394711 2.236984 4.240931 16 H 3.479117 3.697454 3.210175 2.322770 4.323105 6 7 8 9 10 6 H 0.000000 7 H 2.436365 0.000000 8 H 4.275439 2.458502 0.000000 9 H 3.881634 3.124795 1.790753 0.000000 10 H 3.121757 3.865612 3.738552 2.154928 0.000000 11 C 3.187202 3.713677 3.727080 2.863759 2.226693 12 C 3.682556 3.244184 2.645591 2.278818 2.801744 13 H 3.905409 4.656533 4.411529 3.199042 2.126941 14 H 2.689480 3.672269 4.322585 3.675323 2.818368 15 H 3.617929 2.722525 2.487900 2.820683 3.597685 16 H 4.613714 3.938409 2.591939 2.144876 3.112447 11 12 13 14 15 11 C 0.000000 12 C 1.369402 0.000000 13 H 1.080175 2.140844 0.000000 14 H 1.083492 2.129454 1.843108 0.000000 15 H 2.124570 1.081480 3.084357 2.448450 0.000000 16 H 2.145152 1.075731 2.505350 3.089418 1.841824 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.279466 -0.691316 0.563602 2 6 0 -0.396117 -1.289189 -0.296935 3 6 0 0.985621 -0.951500 -0.303666 4 6 0 1.507166 -0.024678 0.549901 5 1 0 -2.342713 -0.898515 0.490754 6 1 0 -0.767380 -1.927952 -1.098118 7 1 0 1.598667 -1.347073 -1.114731 8 1 0 2.533988 0.309874 0.442167 9 1 0 1.076154 0.310529 1.482128 10 1 0 -1.014939 -0.209890 1.496558 11 6 0 -1.028149 1.139889 -0.274342 12 6 0 0.291331 1.505833 -0.292220 13 1 0 -1.707819 1.521355 0.473530 14 1 0 -1.471699 0.667285 -1.142596 15 1 0 0.897920 1.283343 -1.159484 16 1 0 0.715505 2.156812 0.451756 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3518640 4.1830549 2.6163786 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 145.7224565927 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: "\\icnas4.cc.ic.ac.uk\mp3214\3rdyearcomp\Exercise 1\TSFINAL.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998955 0.001994 0.000293 -0.045662 Ang= 5.24 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) = 0.125705323917 A.U. after 14 cycles NFock= 13 Conv=0.56D-08 -V/T= 1.0060 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 0.004805394 0.000459050 0.009199119 2 6 -0.003178068 0.005086708 0.015804293 3 6 0.004944340 0.006254186 0.013674848 4 6 -0.008089180 -0.002294765 0.003851870 5 1 0.000122020 -0.000380980 0.000334671 6 1 -0.000227108 0.000263154 0.001452427 7 1 0.000271638 0.000322504 0.001421546 8 1 -0.000012785 -0.000014057 0.000364134 9 1 0.002705828 0.000276831 0.007228603 10 1 -0.001103141 -0.000455642 0.008604032 11 6 0.002025100 -0.003445713 -0.013046058 12 6 -0.001595474 -0.001354999 -0.008488903 13 1 0.001450455 -0.001311056 -0.007142792 14 1 0.002535906 -0.000723834 -0.014170064 15 1 -0.003097719 -0.001133454 -0.012987140 16 1 -0.001557208 -0.001547933 -0.006100585 ------------------------------------------------------------------- Cartesian Forces: Max 0.015804293 RMS 0.005803204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016392343 RMS 0.002896004 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00607 0.00571 0.00625 0.00880 0.01265 Eigenvalues --- 0.01421 0.01635 0.01679 0.01718 0.01770 Eigenvalues --- 0.02089 0.02318 0.02384 0.02616 0.03120 Eigenvalues --- 0.03766 0.03843 0.04305 0.04522 0.04705 Eigenvalues --- 0.06072 0.06898 0.07771 0.07874 0.08302 Eigenvalues --- 0.08681 0.09317 0.10092 0.20541 0.21429 Eigenvalues --- 0.22330 0.23008 0.24583 0.25651 0.26916 Eigenvalues --- 0.27261 0.27580 0.28010 0.32969 0.58153 Eigenvalues --- 0.67478 0.73729 Eigenvectors required to have negative eigenvalues: R4 D35 D4 D43 D10 1 0.34660 -0.24779 0.23955 0.23132 -0.21710 R10 D52 D49 D39 D6 1 -0.20106 0.19480 -0.19256 -0.18978 0.17655 RFO step: Lambda0=4.014961527D-05 Lambda=-1.39594341D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.605 Iteration 1 RMS(Cart)= 0.02425714 RMS(Int)= 0.00019487 Iteration 2 RMS(Cart)= 0.00016493 RMS(Int)= 0.00011570 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00011570 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58988 0.00342 0.00000 -0.00881 -0.00911 2.58077 R2 2.05166 0.00008 0.00000 -0.00313 -0.00313 2.04853 R3 2.04593 0.00105 0.00000 0.00032 0.00020 2.04613 R4 3.83508 0.01153 0.00000 0.10072 0.10072 3.93580 R5 2.68799 0.00138 0.00000 0.00682 0.00670 2.69469 R6 2.05950 0.00018 0.00000 0.00083 0.00083 2.06033 R7 4.51158 0.01551 0.00000 0.15780 0.15784 4.66942 R8 2.57695 0.00478 0.00000 -0.00150 -0.00154 2.57541 R9 2.06156 0.00021 0.00000 0.00088 0.00088 2.06245 R10 4.52535 0.01639 0.00000 0.14675 0.14667 4.67202 R11 2.05094 -0.00003 0.00000 -0.00455 -0.00455 2.04638 R12 2.04159 0.00103 0.00000 0.00012 0.00006 2.04165 R13 4.05323 0.01043 0.00000 0.10652 0.10663 4.15986 R14 4.01934 0.00913 0.00000 0.12850 0.12860 4.14793 R15 2.58779 0.00507 0.00000 0.00033 0.00044 2.58823 R16 2.04124 0.00091 0.00000 0.00214 0.00214 2.04338 R17 2.04750 0.00200 0.00000 -0.00094 -0.00085 2.04666 R18 2.04370 0.00270 0.00000 -0.00189 -0.00176 2.04194 R19 2.03284 0.00144 0.00000 0.00676 0.00682 2.03965 A1 2.10114 0.00009 0.00000 0.00974 0.00969 2.11083 A2 2.18656 -0.00017 0.00000 -0.01997 -0.02004 2.16651 A3 1.62538 0.00168 0.00000 0.00981 0.00983 1.63521 A4 1.96271 -0.00004 0.00000 0.00551 0.00548 1.96820 A5 1.83980 -0.00095 0.00000 -0.00965 -0.00959 1.83022 A6 1.49503 -0.00052 0.00000 0.01259 0.01277 1.50780 A7 2.12411 0.00049 0.00000 0.00460 0.00450 2.12862 A8 2.09175 0.00018 0.00000 0.00208 0.00207 2.09382 A9 1.13132 -0.00069 0.00000 -0.00180 -0.00200 1.12932 A10 2.05622 -0.00063 0.00000 -0.00562 -0.00555 2.05067 A11 1.81461 0.00009 0.00000 -0.00501 -0.00490 1.80971 A12 1.63729 0.00107 0.00000 0.01481 0.01486 1.65215 A13 2.12929 0.00094 0.00000 0.00591 0.00580 2.13509 A14 2.05252 -0.00064 0.00000 -0.00487 -0.00482 2.04770 A15 1.75959 -0.00076 0.00000 -0.00230 -0.00222 1.75737 A16 2.09080 -0.00022 0.00000 0.00059 0.00058 2.09138 A17 1.16301 -0.00002 0.00000 -0.00164 -0.00183 1.16118 A18 1.66421 0.00144 0.00000 0.01564 0.01570 1.67991 A19 2.10508 0.00088 0.00000 0.01168 0.01163 2.11671 A20 2.21231 -0.00166 0.00000 -0.03052 -0.03051 2.18179 A21 1.94708 0.00094 0.00000 0.01619 0.01613 1.96321 A22 1.49035 0.00173 0.00000 -0.00752 -0.00771 1.48265 A23 1.43828 0.00093 0.00000 -0.00994 -0.01010 1.42818 A24 1.94533 -0.00098 0.00000 -0.01179 -0.01160 1.93373 A25 1.52565 -0.00019 0.00000 0.00259 0.00245 1.52810 A26 1.45715 0.00039 0.00000 0.01945 0.01957 1.47672 A27 2.11876 0.00051 0.00000 0.00317 0.00316 2.12192 A28 2.09503 -0.00065 0.00000 0.00535 0.00526 2.10028 A29 2.03899 0.00037 0.00000 -0.01177 -0.01176 2.02723 A30 2.08971 -0.00057 0.00000 0.01789 0.01778 2.10748 A31 2.13249 0.00058 0.00000 -0.00487 -0.00491 2.12759 A32 2.04647 0.00033 0.00000 -0.01555 -0.01551 2.03096 A33 1.41070 0.00064 0.00000 -0.00098 -0.00091 1.40979 A34 1.45974 0.00028 0.00000 -0.02195 -0.02190 1.43784 A35 1.49667 0.00050 0.00000 -0.02290 -0.02271 1.47397 A36 1.44812 0.00094 0.00000 0.00003 0.00007 1.44819 D1 3.04486 0.00049 0.00000 -0.00108 -0.00110 3.04376 D2 0.06633 0.00021 0.00000 -0.00829 -0.00827 0.05806 D3 1.45092 0.00102 0.00000 0.00843 0.00839 1.45931 D4 -0.39006 -0.00003 0.00000 -0.02056 -0.02047 -0.41053 D5 2.91460 -0.00031 0.00000 -0.02777 -0.02764 2.88696 D6 -1.98400 0.00050 0.00000 -0.01105 -0.01098 -1.99498 D7 1.12651 0.00051 0.00000 0.00146 0.00127 1.12778 D8 -1.85202 0.00023 0.00000 -0.00575 -0.00590 -1.85792 D9 -0.46743 0.00104 0.00000 0.01097 0.01076 -0.45668 D10 2.00356 0.00078 0.00000 0.01329 0.01312 2.01669 D11 -1.41130 0.00031 0.00000 -0.00383 -0.00381 -1.41511 D12 0.41945 -0.00093 0.00000 -0.00897 -0.00873 0.41072 D13 -0.96045 0.00071 0.00000 0.01033 0.01027 -0.95018 D14 -3.10473 0.00043 0.00000 0.00809 0.00806 -3.09667 D15 1.12986 0.00006 0.00000 0.02254 0.02229 1.15215 D16 -3.10233 0.00023 0.00000 -0.00127 -0.00123 -3.10356 D17 1.03657 -0.00005 0.00000 -0.00351 -0.00344 1.03313 D18 -1.01203 -0.00042 0.00000 0.01094 0.01079 -1.00124 D19 1.22412 0.00044 0.00000 -0.01006 -0.00994 1.21418 D20 -0.92016 0.00016 0.00000 -0.01230 -0.01215 -0.93231 D21 -2.96876 -0.00021 0.00000 0.00215 0.00208 -2.96667 D22 0.00881 0.00024 0.00000 0.00119 0.00117 0.00997 D23 -2.97661 -0.00030 0.00000 -0.01078 -0.01071 -2.98731 D24 -1.19725 0.00075 0.00000 0.00470 0.00488 -1.19237 D25 2.99052 0.00059 0.00000 0.00893 0.00882 2.99935 D26 0.00511 0.00004 0.00000 -0.00304 -0.00305 0.00206 D27 1.78446 0.00109 0.00000 0.01244 0.01254 1.79700 D28 1.20954 -0.00051 0.00000 -0.00364 -0.00389 1.20566 D29 -1.77587 -0.00105 0.00000 -0.01560 -0.01576 -1.79163 D30 0.00349 0.00000 0.00000 -0.00013 -0.00017 0.00331 D31 1.01211 -0.00024 0.00000 0.01104 0.01108 1.02319 D32 -1.06098 -0.00073 0.00000 0.00400 0.00417 -1.05681 D33 3.12962 -0.00044 0.00000 0.00621 0.00628 3.13590 D34 -3.00294 0.00005 0.00000 -0.00323 -0.00320 -3.00613 D35 0.36347 -0.00103 0.00000 0.01018 0.01011 0.37358 D36 -0.02086 0.00057 0.00000 0.00853 0.00851 -0.01235 D37 -2.93764 -0.00051 0.00000 0.02195 0.02182 -2.91582 D38 -1.46102 -0.00135 0.00000 -0.00984 -0.00981 -1.47083 D39 1.90538 -0.00243 0.00000 0.00357 0.00350 1.90888 D40 1.05175 0.00037 0.00000 -0.01060 -0.01074 1.04101 D41 -1.04860 -0.00095 0.00000 -0.01799 -0.01799 -1.06659 D42 3.13654 -0.00006 0.00000 -0.01191 -0.01194 3.12460 D43 -1.91319 0.00111 0.00000 -0.01056 -0.01042 -1.92361 D44 1.43618 0.00008 0.00000 0.00170 0.00174 1.43792 D45 0.87113 0.00146 0.00000 0.01856 0.01857 0.88970 D46 -0.88331 -0.00042 0.00000 -0.00756 -0.00749 -0.89080 D47 1.61227 -0.00087 0.00000 0.02099 0.02118 1.63344 D48 -1.71662 0.00135 0.00000 0.00324 0.00330 -1.71333 D49 -2.91600 -0.00153 0.00000 0.01774 0.01786 -2.89814 D50 0.03830 0.00070 0.00000 -0.00001 -0.00002 0.03828 D51 -0.04517 -0.00046 0.00000 0.00177 0.00180 -0.04337 D52 2.90913 0.00176 0.00000 -0.01598 -0.01608 2.89305 D53 0.42147 -0.00090 0.00000 -0.00957 -0.00940 0.41207 D54 -1.56243 0.00027 0.00000 0.00211 0.00216 -1.56027 D55 1.84164 -0.00061 0.00000 0.01514 0.01517 1.85681 D56 -0.54871 0.00135 0.00000 0.01579 0.01537 -0.53333 D57 1.38965 0.00037 0.00000 0.01386 0.01389 1.40354 D58 -2.01066 0.00142 0.00000 0.00072 0.00077 -2.00989 D59 -1.35900 0.00003 0.00000 -0.01925 -0.01948 -1.37849 D60 1.96081 -0.00213 0.00000 -0.00327 -0.00343 1.95737 D61 1.55995 -0.00049 0.00000 -0.00162 -0.00171 1.55824 D62 -1.76454 0.00159 0.00000 -0.01558 -0.01550 -1.78004 Item Value Threshold Converged? Maximum Force 0.016392 0.000450 NO RMS Force 0.002896 0.000300 NO Maximum Displacement 0.115417 0.001800 NO RMS Displacement 0.024270 0.001200 NO Predicted change in Energy=-6.540757D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.697228 1.595795 0.527282 2 6 0 -1.420158 2.728754 0.769908 3 6 0 -2.846112 2.727435 0.775970 4 6 0 -3.574905 1.597762 0.552230 5 1 0 0.382459 1.632130 0.437336 6 1 0 -0.917477 3.694835 0.821932 7 1 0 -3.347767 3.695180 0.830409 8 1 0 -4.650991 1.636456 0.437294 9 1 0 -3.208763 0.589031 0.677340 10 1 0 -1.071261 0.591581 0.682331 11 6 0 -1.390303 1.410675 -1.428010 12 6 0 -2.759540 1.401754 -1.459766 13 1 0 -0.816388 0.496749 -1.495748 14 1 0 -0.845113 2.330555 -1.599979 15 1 0 -3.314499 2.315579 -1.616391 16 1 0 -3.322750 0.482883 -1.518446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365683 0.000000 3 C 2.441344 1.425968 0.000000 4 C 2.877786 2.443248 1.362850 0.000000 5 H 1.084036 2.136028 3.426082 3.959181 0.000000 6 H 2.131032 1.090279 2.158150 3.395936 2.468298 7 H 3.394799 2.157155 1.091399 2.127942 4.280802 8 H 3.954997 3.426665 2.136007 1.082899 5.033452 9 H 2.709963 2.790357 2.171178 1.080393 3.747337 10 H 1.082768 2.167234 2.778621 2.701400 1.804457 11 C 2.082736 2.563019 2.951400 2.954461 2.582875 12 C 2.870391 2.919986 2.600661 2.179763 3.677530 13 H 2.305375 3.237218 3.775771 3.607750 2.542270 14 H 2.255433 2.470952 3.131556 3.552570 2.478988 15 H 3.458834 3.074682 2.472327 2.299128 4.283970 16 H 3.509550 3.728318 3.244925 2.365214 4.344470 6 7 8 9 10 6 H 0.000000 7 H 2.430305 0.000000 8 H 4.280655 2.468052 0.000000 9 H 3.862242 3.113023 1.798539 0.000000 10 H 3.110196 3.851848 3.737148 2.137510 0.000000 11 C 3.240862 3.761793 3.763300 2.900758 2.286098 12 C 3.722575 3.294042 2.689146 2.330137 2.845215 13 H 3.950900 4.695620 4.442946 3.233310 2.194991 14 H 2.780674 3.745966 4.372295 3.715633 2.878214 15 H 3.686934 2.809134 2.542645 2.872864 3.645327 16 H 4.645357 3.979522 2.630565 2.201303 3.150308 11 12 13 14 15 11 C 0.000000 12 C 1.369635 0.000000 13 H 1.081309 2.143868 0.000000 14 H 1.083044 2.132455 1.836991 0.000000 15 H 2.134682 1.080549 3.092452 2.469486 0.000000 16 H 2.145537 1.079339 2.506503 3.091800 1.835330 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.142705 -0.917986 0.558182 2 6 0 -0.179811 -1.346574 -0.310287 3 6 0 1.132323 -0.788336 -0.317945 4 6 0 1.510553 0.196332 0.545033 5 1 0 -2.159055 -1.288984 0.490896 6 1 0 -0.440688 -2.030230 -1.118535 7 1 0 1.795465 -1.078527 -1.134758 8 1 0 2.466906 0.694462 0.445417 9 1 0 1.026302 0.415935 1.485525 10 1 0 -0.935604 -0.432328 1.503503 11 6 0 -1.217578 0.996384 -0.258745 12 6 0 0.027912 1.565837 -0.278131 13 1 0 -1.941526 1.243922 0.505358 14 1 0 -1.603785 0.495434 -1.137880 15 1 0 0.656778 1.489405 -1.153502 16 1 0 0.351048 2.256968 0.485343 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2831147 4.0788932 2.5523900 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 144.9542054702 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: "\\icnas4.cc.ic.ac.uk\mp3214\3rdyearcomp\Exercise 1\TSFINAL.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996670 -0.008681 -0.002910 -0.081019 Ang= -9.35 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) = 0.118196863674 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 1.0056 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 0.004537534 0.002371487 0.014754959 2 6 0.001953401 0.002735862 0.010936258 3 6 -0.002847975 0.001730334 0.009414187 4 6 -0.004035099 0.002881168 0.009842603 5 1 0.000103502 -0.000261735 -0.000519155 6 1 -0.000285431 0.000396850 0.000609105 7 1 0.000358527 0.000283049 0.000522298 8 1 0.000003220 0.000007953 -0.000212487 9 1 0.001663906 -0.000357412 0.003281988 10 1 -0.000916815 -0.000619971 0.003781582 11 6 -0.009124835 -0.003238972 -0.016799643 12 6 0.008522984 -0.003805925 -0.012215154 13 1 0.000702600 -0.000290825 -0.003748373 14 1 0.001885471 -0.000947798 -0.008416555 15 1 -0.001782446 -0.000933583 -0.007956824 16 1 -0.000738545 0.000049518 -0.003274790 ------------------------------------------------------------------- Cartesian Forces: Max 0.016799643 RMS 0.005415189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013138698 RMS 0.002539722 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.01747 0.00575 0.00626 0.00890 0.01300 Eigenvalues --- 0.01462 0.01599 0.01684 0.01689 0.01784 Eigenvalues --- 0.02034 0.02249 0.02372 0.02518 0.03159 Eigenvalues --- 0.03488 0.03808 0.03918 0.04393 0.04663 Eigenvalues --- 0.05952 0.06702 0.06972 0.07876 0.08287 Eigenvalues --- 0.08586 0.09321 0.09961 0.20498 0.21407 Eigenvalues --- 0.22290 0.22996 0.24565 0.25641 0.26909 Eigenvalues --- 0.27255 0.27576 0.28000 0.32898 0.57938 Eigenvalues --- 0.67431 0.73588 Eigenvectors required to have negative eigenvalues: R4 R14 R13 D35 D43 1 0.51082 0.24694 0.22017 -0.19269 0.18779 D4 D39 D10 R7 D52 1 0.17311 -0.17064 -0.16338 0.15132 0.14880 RFO step: Lambda0=1.213684286D-02 Lambda=-1.00177458D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.570 Iteration 1 RMS(Cart)= 0.03420336 RMS(Int)= 0.00134186 Iteration 2 RMS(Cart)= 0.00109509 RMS(Int)= 0.00081296 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00081296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58077 0.00128 0.00000 0.03137 0.03284 2.61361 R2 2.04853 0.00014 0.00000 0.00471 0.00471 2.05324 R3 2.04613 0.00113 0.00000 0.00445 0.00429 2.05043 R4 3.93580 0.01168 0.00000 -0.14693 -0.14646 3.78934 R5 2.69469 0.00346 0.00000 -0.03043 -0.02957 2.66512 R6 2.06033 0.00025 0.00000 -0.00295 -0.00295 2.05738 R7 4.66942 0.01187 0.00000 0.10973 0.10967 4.77909 R8 2.57541 -0.00112 0.00000 0.02039 0.02063 2.59604 R9 2.06245 0.00011 0.00000 -0.00267 -0.00267 2.05977 R10 4.67202 0.01314 0.00000 0.13546 0.13623 4.80825 R11 2.04638 0.00002 0.00000 0.00439 0.00439 2.05077 R12 2.04165 0.00154 0.00000 0.00358 0.00405 2.04570 R13 4.15986 0.00921 0.00000 -0.01037 -0.01107 4.14879 R14 4.14793 0.00700 0.00000 -0.04450 -0.04505 4.10288 R15 2.58823 -0.00457 0.00000 0.02174 0.02088 2.60912 R16 2.04338 -0.00011 0.00000 -0.00003 0.00002 2.04340 R17 2.04666 0.00125 0.00000 0.00248 0.00123 2.04789 R18 2.04194 0.00227 0.00000 0.00208 0.00110 2.04304 R19 2.03965 -0.00033 0.00000 -0.00653 -0.00688 2.03277 A1 2.11083 -0.00024 0.00000 -0.02142 -0.02169 2.08914 A2 2.16651 0.00048 0.00000 0.01233 0.00972 2.17623 A3 1.63521 0.00142 0.00000 0.08261 0.08326 1.71848 A4 1.96820 -0.00002 0.00000 -0.01218 -0.01250 1.95570 A5 1.83022 -0.00098 0.00000 -0.02092 -0.02077 1.80944 A6 1.50780 -0.00130 0.00000 0.00722 0.00628 1.51408 A7 2.12862 0.00000 0.00000 -0.02647 -0.02725 2.10137 A8 2.09382 0.00025 0.00000 -0.00491 -0.00504 2.08878 A9 1.12932 -0.00027 0.00000 -0.06253 -0.06207 1.06725 A10 2.05067 -0.00025 0.00000 0.02396 0.02355 2.07422 A11 1.80971 -0.00049 0.00000 -0.01330 -0.01396 1.79575 A12 1.65215 0.00087 0.00000 0.02096 0.02027 1.67242 A13 2.13509 0.00000 0.00000 -0.02675 -0.02755 2.10754 A14 2.04770 -0.00009 0.00000 0.02291 0.02246 2.07016 A15 1.75737 -0.00223 0.00000 -0.00934 -0.00973 1.74764 A16 2.09138 0.00011 0.00000 -0.00349 -0.00366 2.08771 A17 1.16118 0.00087 0.00000 -0.06740 -0.06711 1.09407 A18 1.67991 0.00154 0.00000 0.02067 0.02003 1.69994 A19 2.11671 0.00013 0.00000 -0.01848 -0.01842 2.09829 A20 2.18179 0.00018 0.00000 0.01991 0.01767 2.19947 A21 1.96321 0.00013 0.00000 -0.01491 -0.01494 1.94826 A22 1.48265 0.00276 0.00000 -0.00246 -0.00023 1.48241 A23 1.42818 0.00142 0.00000 -0.00507 -0.00427 1.42391 A24 1.93373 -0.00023 0.00000 0.00740 0.00729 1.94102 A25 1.52810 -0.00051 0.00000 0.04452 0.04533 1.57343 A26 1.47672 -0.00071 0.00000 0.03422 0.03369 1.51041 A27 2.12192 0.00029 0.00000 -0.01763 -0.01846 2.10346 A28 2.10028 -0.00002 0.00000 -0.02779 -0.02855 2.07173 A29 2.02723 0.00013 0.00000 0.02337 0.02120 2.04842 A30 2.10748 -0.00053 0.00000 -0.03288 -0.03422 2.07327 A31 2.12759 0.00125 0.00000 -0.00449 -0.00362 2.12397 A32 2.03096 -0.00023 0.00000 0.02681 0.02560 2.05656 A33 1.40979 0.00113 0.00000 -0.03864 -0.03872 1.37107 A34 1.43784 0.00126 0.00000 -0.01717 -0.01724 1.42060 A35 1.47397 0.00171 0.00000 -0.01334 -0.01296 1.46101 A36 1.44819 0.00135 0.00000 -0.04187 -0.04216 1.40603 D1 3.04376 -0.00010 0.00000 -0.02203 -0.02130 3.02246 D2 0.05806 -0.00011 0.00000 0.03287 0.03240 0.09046 D3 1.45931 0.00069 0.00000 0.02113 0.02030 1.47961 D4 -0.41053 0.00079 0.00000 -0.11050 -0.11013 -0.52065 D5 2.88696 0.00078 0.00000 -0.05559 -0.05642 2.83054 D6 -1.99498 0.00159 0.00000 -0.06733 -0.06852 -2.06350 D7 1.12778 0.00020 0.00000 -0.04539 -0.04436 1.08341 D8 -1.85792 0.00019 0.00000 0.00951 0.00934 -1.84858 D9 -0.45668 0.00099 0.00000 -0.00223 -0.00276 -0.45943 D10 2.01669 -0.00014 0.00000 0.10643 0.10686 2.12355 D11 -1.41511 0.00065 0.00000 0.02241 0.02206 -1.39305 D12 0.41072 -0.00096 0.00000 0.00219 0.00163 0.41235 D13 -0.95018 -0.00003 0.00000 0.00249 0.00288 -0.94730 D14 -3.09667 -0.00008 0.00000 0.00129 0.00128 -3.09540 D15 1.15215 -0.00035 0.00000 -0.01339 -0.01355 1.13860 D16 -3.10356 -0.00004 0.00000 0.00081 0.00107 -3.10249 D17 1.03313 -0.00009 0.00000 -0.00039 -0.00053 1.03260 D18 -1.00124 -0.00036 0.00000 -0.01507 -0.01536 -1.01659 D19 1.21418 0.00036 0.00000 0.01242 0.01323 1.22741 D20 -0.93231 0.00031 0.00000 0.01122 0.01162 -0.92069 D21 -2.96667 0.00004 0.00000 -0.00346 -0.00321 -2.96988 D22 0.00997 0.00029 0.00000 0.00087 0.00103 0.01100 D23 -2.98731 0.00011 0.00000 0.05929 0.05889 -2.92842 D24 -1.19237 0.00061 0.00000 0.08522 0.08382 -1.10855 D25 2.99935 0.00035 0.00000 -0.05506 -0.05462 2.94472 D26 0.00206 0.00016 0.00000 0.00335 0.00324 0.00530 D27 1.79700 0.00066 0.00000 0.02928 0.02817 1.82517 D28 1.20566 -0.00031 0.00000 -0.08090 -0.07908 1.12658 D29 -1.79163 -0.00049 0.00000 -0.02248 -0.02122 -1.81285 D30 0.00331 0.00001 0.00000 0.00345 0.00371 0.00702 D31 1.02319 0.00012 0.00000 -0.06075 -0.06032 0.96287 D32 -1.05681 -0.00008 0.00000 -0.03591 -0.03656 -1.09337 D33 3.13590 0.00002 0.00000 -0.06495 -0.06467 3.07123 D34 -3.00613 0.00076 0.00000 0.03904 0.03804 -2.96810 D35 0.37358 -0.00166 0.00000 0.11489 0.11445 0.48802 D36 -0.01235 0.00093 0.00000 -0.01876 -0.01834 -0.03069 D37 -2.91582 -0.00148 0.00000 0.05709 0.05807 -2.85775 D38 -1.47083 -0.00150 0.00000 -0.00431 -0.00345 -1.47428 D39 1.90888 -0.00392 0.00000 0.07154 0.07296 1.98184 D40 1.04101 -0.00009 0.00000 0.03101 0.03152 1.07253 D41 -1.06659 -0.00093 0.00000 0.05392 0.05356 -1.01303 D42 3.12460 -0.00026 0.00000 0.05851 0.05828 -3.10030 D43 -1.92361 0.00205 0.00000 -0.10738 -0.10782 -2.03143 D44 1.43792 -0.00018 0.00000 -0.03639 -0.03609 1.40183 D45 0.88970 0.00141 0.00000 -0.03719 -0.03844 0.85126 D46 -0.89080 -0.00069 0.00000 0.03162 0.03203 -0.85877 D47 1.63344 -0.00146 0.00000 0.01812 0.01683 1.65028 D48 -1.71333 0.00145 0.00000 -0.04127 -0.04174 -1.75507 D49 -2.89814 -0.00213 0.00000 0.07124 0.07024 -2.82790 D50 0.03828 0.00078 0.00000 0.01185 0.01166 0.04994 D51 -0.04337 -0.00043 0.00000 -0.01665 -0.01629 -0.05966 D52 2.89305 0.00248 0.00000 -0.07604 -0.07487 2.81818 D53 0.41207 -0.00071 0.00000 0.00494 0.00516 0.41723 D54 -1.56027 -0.00017 0.00000 -0.02902 -0.02847 -1.58874 D55 1.85681 -0.00178 0.00000 0.06305 0.06457 1.92138 D56 -0.53333 0.00145 0.00000 0.01201 0.01344 -0.51989 D57 1.40354 0.00077 0.00000 0.03740 0.03733 1.44087 D58 -2.00989 0.00240 0.00000 -0.05187 -0.05246 -2.06236 D59 -1.37849 -0.00068 0.00000 -0.00597 -0.00513 -1.38362 D60 1.95737 -0.00360 0.00000 0.05335 0.05415 2.01152 D61 1.55824 0.00017 0.00000 0.01078 0.01103 1.56928 D62 -1.78004 0.00292 0.00000 -0.05263 -0.05361 -1.83365 Item Value Threshold Converged? Maximum Force 0.013139 0.000450 NO RMS Force 0.002540 0.000300 NO Maximum Displacement 0.131667 0.001800 NO RMS Displacement 0.034366 0.001200 NO Predicted change in Energy= 1.184487D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.727340 1.607671 0.487257 2 6 0 -1.426534 2.754664 0.816499 3 6 0 -2.836834 2.753425 0.823735 4 6 0 -3.539877 1.613591 0.517569 5 1 0 0.352748 1.648767 0.376501 6 1 0 -0.901815 3.706529 0.879202 7 1 0 -3.359316 3.707931 0.886970 8 1 0 -4.613778 1.657863 0.367619 9 1 0 -3.199145 0.596658 0.664667 10 1 0 -1.080624 0.597045 0.663714 11 6 0 -1.388652 1.388498 -1.393059 12 6 0 -2.768449 1.368043 -1.438152 13 1 0 -0.822470 0.472205 -1.488417 14 1 0 -0.874475 2.316897 -1.612362 15 1 0 -3.296670 2.290457 -1.635588 16 1 0 -3.317563 0.446908 -1.522463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383063 0.000000 3 C 2.424032 1.410319 0.000000 4 C 2.812706 2.420253 1.373764 0.000000 5 H 1.086530 2.140666 3.404955 3.895339 0.000000 6 H 2.142257 1.088719 2.157726 3.386818 2.461914 7 H 3.390894 2.156231 1.089985 2.134319 4.275530 8 H 3.888602 3.400439 2.136780 1.085223 4.966542 9 H 2.676461 2.796819 2.192765 1.082539 3.715632 10 H 1.085040 2.190506 2.785652 2.665080 1.800879 11 C 2.005232 2.598074 2.978998 2.885989 2.496309 12 C 2.816157 2.967642 2.653317 2.116657 3.621276 13 H 2.280706 3.299568 3.821999 3.565255 2.498671 14 H 2.221046 2.528987 3.158477 3.483621 2.430648 15 H 3.402076 3.118594 2.544417 2.270106 4.216459 16 H 3.477873 3.791104 3.325021 2.360573 4.303686 6 7 8 9 10 6 H 0.000000 7 H 2.457514 0.000000 8 H 4.270529 2.458897 0.000000 9 H 3.872344 3.123315 1.793204 0.000000 10 H 3.122066 3.862628 3.700836 2.118522 0.000000 11 C 3.282293 3.802870 3.684288 2.852916 2.225218 12 C 3.784569 3.351178 2.598085 2.280873 2.803753 13 H 4.009086 4.748471 4.384595 3.209337 2.171151 14 H 2.853019 3.788941 4.282177 3.680785 2.860229 15 H 3.750301 2.894211 2.479473 2.858259 3.614595 16 H 4.714760 4.054798 2.592103 2.195446 3.131422 11 12 13 14 15 11 C 0.000000 12 C 1.380684 0.000000 13 H 1.081318 2.142868 0.000000 14 H 1.083696 2.125514 1.849583 0.000000 15 H 2.124355 1.081132 3.073982 2.422452 0.000000 16 H 2.150357 1.075698 2.495453 3.077925 1.847135 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 -0.612081 -1.284938 0.536472 2 6 0 0.509441 -1.306335 -0.272598 3 6 0 1.405797 -0.217526 -0.278839 4 6 0 1.189393 0.875127 0.525219 5 1 0 -1.352057 -2.076028 0.451867 6 1 0 0.601888 -2.067191 -1.045812 7 1 0 2.162050 -0.168508 -1.062258 8 1 0 1.787226 1.772191 0.400401 9 1 0 0.662217 0.875337 1.470721 10 1 0 -0.678298 -0.765061 1.486554 11 6 0 -1.526536 0.307595 -0.268865 12 6 0 -0.691841 1.407268 -0.285968 13 1 0 -2.316325 0.229044 0.465514 14 1 0 -1.623524 -0.286238 -1.170171 15 1 0 -0.117407 1.611078 -1.178904 16 1 0 -0.770800 2.188224 0.449558 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4067359 4.0778734 2.5587917 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 145.2378335976 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: "\\icnas4.cc.ic.ac.uk\mp3214\3rdyearcomp\Exercise 1\TSFINAL.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.971233 0.011010 0.008674 -0.237717 Ang= 27.55 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) = 0.118039763363 A.U. after 15 cycles NFock= 14 Conv=0.20D-08 -V/T= 1.0056 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 0.003753419 -0.002734425 -0.002493755 2 6 -0.005734114 0.002288328 0.006109029 3 6 0.007781263 0.004968527 0.005140193 4 6 -0.006979456 -0.006447753 -0.007097769 5 1 -0.000042247 -0.000172187 0.000405949 6 1 -0.000233205 0.000043717 0.002371478 7 1 0.000352935 0.000238527 0.002341151 8 1 0.000066029 -0.000014076 0.000601415 9 1 0.002221258 0.001321153 0.006693781 10 1 -0.001124606 0.000767378 0.008222280 11 6 0.007164035 0.000615294 0.001527152 12 6 -0.006821425 0.003192865 0.006703122 13 1 0.001760272 -0.000396966 -0.005779634 14 1 0.003337309 -0.001184224 -0.010338689 15 1 -0.003696166 -0.001536633 -0.009687830 16 1 -0.001805302 -0.000949525 -0.004717872 ------------------------------------------------------------------- Cartesian Forces: Max 0.010338689 RMS 0.004416987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009608649 RMS 0.001777900 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04987 0.00581 0.00626 0.00886 0.01308 Eigenvalues --- 0.01441 0.01623 0.01679 0.01691 0.01775 Eigenvalues --- 0.02087 0.02148 0.02337 0.02487 0.03099 Eigenvalues --- 0.03655 0.03785 0.04018 0.04329 0.04560 Eigenvalues --- 0.06018 0.06729 0.07196 0.07773 0.08145 Eigenvalues --- 0.08543 0.09212 0.09793 0.20412 0.21381 Eigenvalues --- 0.22238 0.22976 0.24503 0.25617 0.26886 Eigenvalues --- 0.27230 0.27562 0.27974 0.32769 0.57223 Eigenvalues --- 0.67104 0.73121 Eigenvectors required to have negative eigenvalues: R4 D43 D39 D35 D4 1 0.48780 0.20717 -0.20655 -0.20559 0.18919 R13 D52 D62 D49 D60 1 0.18699 0.18089 0.17787 -0.17757 -0.17260 RFO step: Lambda0=4.790934304D-05 Lambda=-6.52188196D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.709 Iteration 1 RMS(Cart)= 0.02409366 RMS(Int)= 0.00043002 Iteration 2 RMS(Cart)= 0.00037254 RMS(Int)= 0.00024043 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00024043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61361 0.00252 0.00000 -0.00653 -0.00684 2.60677 R2 2.05324 -0.00009 0.00000 -0.00364 -0.00364 2.04960 R3 2.05043 -0.00028 0.00000 0.00055 0.00054 2.05097 R4 3.78934 0.00241 0.00000 0.07066 0.07036 3.85970 R5 2.66512 -0.00078 0.00000 0.00552 0.00516 2.67028 R6 2.05738 0.00006 0.00000 0.00065 0.00065 2.05803 R7 4.77909 0.00712 0.00000 0.16351 0.16351 4.94260 R8 2.59604 0.00712 0.00000 0.00232 0.00231 2.59834 R9 2.05977 0.00018 0.00000 0.00048 0.00048 2.06026 R10 4.80825 0.00589 0.00000 0.14966 0.14941 4.95766 R11 2.05077 -0.00015 0.00000 -0.00523 -0.00523 2.04555 R12 2.04570 -0.00080 0.00000 -0.00093 -0.00101 2.04469 R13 4.14879 0.00288 0.00000 0.08735 0.08760 4.23639 R14 4.10288 0.00471 0.00000 0.12086 0.12104 4.22392 R15 2.60912 0.00961 0.00000 0.00318 0.00354 2.61266 R16 2.04340 0.00103 0.00000 0.00340 0.00347 2.04686 R17 2.04789 0.00134 0.00000 0.00163 0.00202 2.04991 R18 2.04304 0.00101 0.00000 -0.00062 -0.00032 2.04273 R19 2.03277 0.00204 0.00000 0.00858 0.00864 2.04141 A1 2.08914 0.00100 0.00000 0.01303 0.01297 2.10211 A2 2.17623 -0.00161 0.00000 -0.03120 -0.03144 2.14480 A3 1.71848 -0.00037 0.00000 0.00789 0.00809 1.72657 A4 1.95570 0.00019 0.00000 0.00902 0.00900 1.96470 A5 1.80944 0.00009 0.00000 -0.01103 -0.01120 1.79824 A6 1.51408 0.00128 0.00000 0.02352 0.02391 1.53799 A7 2.10137 0.00087 0.00000 0.00393 0.00364 2.10501 A8 2.08878 0.00008 0.00000 0.00574 0.00575 2.09453 A9 1.06725 -0.00011 0.00000 -0.00554 -0.00582 1.06143 A10 2.07422 -0.00078 0.00000 -0.00680 -0.00666 2.06756 A11 1.79575 0.00058 0.00000 -0.00192 -0.00201 1.79374 A12 1.67242 0.00057 0.00000 0.02300 0.02324 1.69566 A13 2.10754 0.00143 0.00000 0.00498 0.00464 2.11219 A14 2.07016 -0.00094 0.00000 -0.00592 -0.00581 2.06435 A15 1.74764 0.00158 0.00000 0.00114 0.00124 1.74888 A16 2.08771 -0.00029 0.00000 0.00429 0.00433 2.09205 A17 1.09407 -0.00057 0.00000 -0.00604 -0.00648 1.08759 A18 1.69994 0.00026 0.00000 0.02313 0.02328 1.72322 A19 2.09829 0.00147 0.00000 0.01313 0.01301 2.11130 A20 2.19947 -0.00340 0.00000 -0.04056 -0.04058 2.15889 A21 1.94826 0.00151 0.00000 0.02062 0.02045 1.96872 A22 1.48241 -0.00201 0.00000 -0.02268 -0.02306 1.45935 A23 1.42391 -0.00102 0.00000 -0.02340 -0.02361 1.40030 A24 1.94102 -0.00084 0.00000 -0.01212 -0.01200 1.92902 A25 1.57343 -0.00029 0.00000 -0.00122 -0.00129 1.57214 A26 1.51041 0.00172 0.00000 0.03236 0.03257 1.54298 A27 2.10346 0.00059 0.00000 0.00403 0.00400 2.10746 A28 2.07173 -0.00026 0.00000 0.01101 0.01085 2.08258 A29 2.04842 -0.00057 0.00000 -0.02332 -0.02342 2.02500 A30 2.07327 0.00097 0.00000 0.02315 0.02281 2.09607 A31 2.12397 -0.00059 0.00000 -0.00538 -0.00557 2.11840 A32 2.05656 -0.00069 0.00000 -0.02650 -0.02661 2.02994 A33 1.37107 -0.00006 0.00000 -0.00098 -0.00095 1.37013 A34 1.42060 -0.00199 0.00000 -0.03948 -0.03931 1.38129 A35 1.46101 -0.00228 0.00000 -0.04372 -0.04335 1.41766 A36 1.40603 0.00014 0.00000 0.00013 -0.00001 1.40602 D1 3.02246 0.00044 0.00000 -0.00476 -0.00481 3.01765 D2 0.09046 -0.00037 0.00000 -0.01970 -0.01973 0.07073 D3 1.47961 0.00025 0.00000 0.00329 0.00342 1.48303 D4 -0.52065 -0.00083 0.00000 -0.03063 -0.03044 -0.55110 D5 2.83054 -0.00164 0.00000 -0.04557 -0.04536 2.78517 D6 -2.06350 -0.00102 0.00000 -0.02258 -0.02222 -2.08572 D7 1.08341 0.00020 0.00000 -0.00160 -0.00166 1.08175 D8 -1.84858 -0.00061 0.00000 -0.01655 -0.01658 -1.86516 D9 -0.45943 0.00001 0.00000 0.00645 0.00656 -0.45287 D10 2.12355 0.00037 0.00000 0.02021 0.01976 2.14331 D11 -1.39305 -0.00061 0.00000 -0.00229 -0.00238 -1.39543 D12 0.41235 0.00001 0.00000 -0.00438 -0.00420 0.40815 D13 -0.94730 0.00110 0.00000 0.00992 0.00988 -0.93742 D14 -3.09540 0.00080 0.00000 0.00914 0.00908 -3.08631 D15 1.13860 0.00140 0.00000 0.03335 0.03312 1.17172 D16 -3.10249 0.00014 0.00000 -0.00354 -0.00348 -3.10597 D17 1.03260 -0.00017 0.00000 -0.00431 -0.00427 1.02832 D18 -1.01659 0.00043 0.00000 0.01989 0.01977 -0.99683 D19 1.22741 -0.00036 0.00000 -0.01805 -0.01789 1.20952 D20 -0.92069 -0.00067 0.00000 -0.01883 -0.01869 -0.93937 D21 -2.96988 -0.00007 0.00000 0.00538 0.00535 -2.96453 D22 0.01100 -0.00009 0.00000 0.00024 0.00015 0.01115 D23 -2.92842 -0.00118 0.00000 -0.01909 -0.01896 -2.94738 D24 -1.10855 -0.00021 0.00000 0.00708 0.00744 -1.10111 D25 2.94472 0.00081 0.00000 0.01653 0.01630 2.96102 D26 0.00530 -0.00027 0.00000 -0.00279 -0.00281 0.00249 D27 1.82517 0.00070 0.00000 0.02338 0.02359 1.84876 D28 1.12658 0.00006 0.00000 -0.00735 -0.00783 1.11874 D29 -1.81285 -0.00103 0.00000 -0.02668 -0.02694 -1.83979 D30 0.00702 -0.00005 0.00000 -0.00051 -0.00054 0.00648 D31 0.96287 0.00045 0.00000 0.01383 0.01392 0.97679 D32 -1.09337 -0.00025 0.00000 0.00819 0.00852 -1.08485 D33 3.07123 0.00024 0.00000 0.00829 0.00832 3.07955 D34 -2.96810 -0.00088 0.00000 -0.00236 -0.00228 -2.97038 D35 0.48802 0.00056 0.00000 0.02163 0.02145 0.50947 D36 -0.03069 0.00015 0.00000 0.01598 0.01597 -0.01472 D37 -2.85775 0.00158 0.00000 0.03998 0.03970 -2.81805 D38 -1.47428 0.00000 0.00000 -0.00755 -0.00748 -1.48175 D39 1.98184 0.00143 0.00000 0.01645 0.01625 1.99810 D40 1.07253 -0.00019 0.00000 -0.01288 -0.01320 1.05933 D41 -1.01303 -0.00108 0.00000 -0.01847 -0.01842 -1.03145 D42 -3.10030 -0.00069 0.00000 -0.01217 -0.01214 -3.11244 D43 -2.03143 -0.00052 0.00000 -0.02043 -0.02012 -2.05155 D44 1.40183 0.00073 0.00000 0.00188 0.00199 1.40382 D45 0.85126 0.00125 0.00000 0.02174 0.02155 0.87281 D46 -0.85877 -0.00027 0.00000 -0.00985 -0.00972 -0.86849 D47 1.65028 0.00177 0.00000 0.04663 0.04706 1.69734 D48 -1.75507 0.00031 0.00000 0.00436 0.00438 -1.75069 D49 -2.82790 0.00114 0.00000 0.03878 0.03917 -2.78873 D50 0.04994 -0.00033 0.00000 -0.00349 -0.00352 0.04642 D51 -0.05966 0.00028 0.00000 0.00894 0.00905 -0.05061 D52 2.81818 -0.00118 0.00000 -0.03333 -0.03363 2.78455 D53 0.41723 -0.00031 0.00000 -0.00591 -0.00598 0.41125 D54 -1.58874 0.00072 0.00000 0.00822 0.00809 -1.58065 D55 1.92138 0.00150 0.00000 0.03065 0.03036 1.95174 D56 -0.51989 -0.00027 0.00000 0.00946 0.00914 -0.51075 D57 1.44087 -0.00031 0.00000 0.01562 0.01619 1.45706 D58 -2.06236 -0.00089 0.00000 -0.00773 -0.00710 -2.06946 D59 -1.38362 -0.00012 0.00000 -0.03092 -0.03167 -1.41529 D60 2.01152 0.00128 0.00000 0.00688 0.00619 2.01772 D61 1.56928 -0.00061 0.00000 -0.00201 -0.00227 1.56701 D62 -1.83365 -0.00182 0.00000 -0.03674 -0.03636 -1.87001 Item Value Threshold Converged? Maximum Force 0.009609 0.000450 NO RMS Force 0.001778 0.000300 NO Maximum Displacement 0.126254 0.001800 NO RMS Displacement 0.024106 0.001200 NO Predicted change in Energy=-3.327651D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724262 1.613787 0.497837 2 6 0 -1.425874 2.753284 0.832719 3 6 0 -2.838914 2.752699 0.837896 4 6 0 -3.548169 1.617544 0.523310 5 1 0 0.353734 1.646102 0.382762 6 1 0 -0.906921 3.706878 0.918741 7 1 0 -3.355504 3.708770 0.925583 8 1 0 -4.619566 1.653854 0.373308 9 1 0 -3.182935 0.614024 0.697342 10 1 0 -1.091298 0.613574 0.704705 11 6 0 -1.385693 1.386912 -1.421197 12 6 0 -2.767656 1.372597 -1.459106 13 1 0 -0.819732 0.467578 -1.509130 14 1 0 -0.856580 2.298070 -1.679172 15 1 0 -3.312742 2.275023 -1.697842 16 1 0 -3.318681 0.446458 -1.534064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379442 0.000000 3 C 2.425802 1.413049 0.000000 4 C 2.824024 2.426885 1.374985 0.000000 5 H 1.084602 2.143669 3.409502 3.904537 0.000000 6 H 2.142791 1.089061 2.156291 3.390851 2.474535 7 H 3.390480 2.155237 1.090241 2.138263 4.278749 8 H 3.897501 3.408735 2.143368 1.082457 4.973315 9 H 2.661655 2.771647 2.170722 1.082005 3.697590 10 H 1.085328 2.169491 2.765458 2.660277 1.804960 11 C 2.042463 2.636043 3.013425 2.917294 2.519336 12 C 2.839588 2.993181 2.680667 2.144568 3.634606 13 H 2.313186 3.328080 3.848039 3.591323 2.518968 14 H 2.285852 2.615514 3.236042 3.543824 2.478205 15 H 3.458102 3.192607 2.623481 2.328351 4.262335 16 H 3.496040 3.808651 3.342920 2.378422 4.312772 6 7 8 9 10 6 H 0.000000 7 H 2.448593 0.000000 8 H 4.277399 2.474983 0.000000 9 H 3.846427 3.107945 1.802818 0.000000 10 H 3.106177 3.841309 3.693330 2.091650 0.000000 11 C 3.329681 3.844289 3.708025 2.883686 2.281267 12 C 3.816459 3.389691 2.620385 2.323393 2.840488 13 H 4.049102 4.781557 4.403358 3.236463 2.235202 14 H 2.955745 3.875492 4.334484 3.727701 2.928394 15 H 3.832060 2.989952 2.526519 2.917648 3.669804 16 H 4.739533 4.085816 2.605412 2.241802 3.162475 11 12 13 14 15 11 C 0.000000 12 C 1.382558 0.000000 13 H 1.083152 2.148481 0.000000 14 H 1.084767 2.134746 1.838743 0.000000 15 H 2.139812 1.080965 3.085056 2.456341 0.000000 16 H 2.152589 1.080269 2.499163 3.084066 1.835895 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 -0.290137 -1.402235 0.531225 2 6 0 0.797019 -1.162498 -0.283315 3 6 0 1.425349 0.103147 -0.290629 4 6 0 0.979491 1.120270 0.520084 5 1 0 -0.840921 -2.333275 0.452722 6 1 0 1.067710 -1.880825 -1.055833 7 1 0 2.156184 0.312475 -1.072095 8 1 0 1.353592 2.129420 0.404422 9 1 0 0.496357 0.959047 1.474716 10 1 0 -0.422700 -0.919768 1.494340 11 6 0 -1.584798 -0.033343 -0.257219 12 6 0 -1.009763 1.223837 -0.274468 13 1 0 -2.320943 -0.295354 0.492888 14 1 0 -1.603884 -0.621343 -1.168597 15 1 0 -0.543126 1.594134 -1.176474 16 1 0 -1.245239 1.960417 0.479841 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3838154 3.9830771 2.5139490 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 144.6599528257 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: "\\icnas4.cc.ic.ac.uk\mp3214\3rdyearcomp\Exercise 1\TSFINAL.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993528 -0.003853 -0.005937 -0.113369 Ang= -13.04 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) = 0.114570999308 A.U. after 15 cycles NFock= 14 Conv=0.20D-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 0.002780489 -0.001686320 0.001145265 2 6 -0.003333195 0.002234426 0.003856129 3 6 0.002591120 0.002128794 0.003012047 4 6 -0.001806236 -0.001135605 -0.002055625 5 1 -0.000059631 0.000074783 -0.000172537 6 1 -0.000117823 0.000054006 0.001120142 7 1 0.000222985 0.000062856 0.001030373 8 1 0.000040966 0.000056534 0.000049412 9 1 0.000953788 -0.000206352 0.002890133 10 1 -0.000611019 0.000001481 0.003374609 11 6 -0.000772623 0.000358366 -0.001182885 12 6 0.000022107 -0.000209320 0.002562505 13 1 0.000483398 0.000308890 -0.002970330 14 1 0.001706812 -0.001417778 -0.005123716 15 1 -0.001622846 -0.001030825 -0.005104407 16 1 -0.000478292 0.000406064 -0.002431115 ------------------------------------------------------------------- Cartesian Forces: Max 0.005123716 RMS 0.001939569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004255536 RMS 0.000753234 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05121 0.00578 0.00626 0.00880 0.01260 Eigenvalues --- 0.01433 0.01587 0.01658 0.01692 0.01734 Eigenvalues --- 0.01835 0.02150 0.02338 0.02476 0.03101 Eigenvalues --- 0.03634 0.03775 0.03997 0.04297 0.04548 Eigenvalues --- 0.06027 0.06680 0.07184 0.07766 0.08143 Eigenvalues --- 0.08525 0.09194 0.09754 0.20336 0.21362 Eigenvalues --- 0.22189 0.22959 0.24469 0.25611 0.26887 Eigenvalues --- 0.27221 0.27557 0.27970 0.32746 0.56959 Eigenvalues --- 0.67040 0.73079 Eigenvectors required to have negative eigenvalues: R4 R13 D39 D43 D35 1 0.50356 0.20157 -0.20044 0.19859 -0.19809 R14 D4 D52 D49 D60 1 0.19014 0.18131 0.17269 -0.16876 -0.16770 RFO step: Lambda0=4.397422693D-05 Lambda=-2.64084611D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.944 Iteration 1 RMS(Cart)= 0.02526639 RMS(Int)= 0.00050000 Iteration 2 RMS(Cart)= 0.00040449 RMS(Int)= 0.00028064 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00028064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60677 0.00210 0.00000 0.00566 0.00566 2.61242 R2 2.04960 -0.00004 0.00000 -0.00274 -0.00274 2.04686 R3 2.05097 0.00025 0.00000 0.00447 0.00450 2.05547 R4 3.85970 0.00232 0.00000 0.05657 0.05640 3.91609 R5 2.67028 -0.00087 0.00000 -0.00585 -0.00613 2.66414 R6 2.05803 0.00008 0.00000 0.00031 0.00031 2.05834 R7 4.94260 0.00426 0.00000 0.17122 0.17105 5.11365 R8 2.59834 0.00183 0.00000 0.00609 0.00616 2.60450 R9 2.06026 0.00003 0.00000 -0.00107 -0.00107 2.05918 R10 4.95766 0.00369 0.00000 0.17856 0.17835 5.13601 R11 2.04555 -0.00005 0.00000 -0.00163 -0.00163 2.04391 R12 2.04469 0.00053 0.00000 0.00525 0.00528 2.04997 R13 4.23639 0.00186 0.00000 0.08094 0.08118 4.31757 R14 4.22392 0.00258 0.00000 0.08289 0.08306 4.30698 R15 2.61266 0.00093 0.00000 0.00142 0.00171 2.61436 R16 2.04686 -0.00008 0.00000 -0.00094 -0.00099 2.04587 R17 2.04991 0.00033 0.00000 -0.00434 -0.00412 2.04579 R18 2.04273 0.00061 0.00000 -0.00095 -0.00080 2.04193 R19 2.04141 -0.00019 0.00000 -0.00198 -0.00201 2.03941 A1 2.10211 0.00025 0.00000 0.00534 0.00542 2.10753 A2 2.14480 -0.00039 0.00000 -0.01481 -0.01494 2.12985 A3 1.72657 -0.00013 0.00000 0.01963 0.01975 1.74632 A4 1.96470 0.00010 0.00000 0.00466 0.00466 1.96937 A5 1.79824 -0.00006 0.00000 -0.01464 -0.01475 1.78349 A6 1.53799 0.00028 0.00000 0.00395 0.00407 1.54206 A7 2.10501 0.00016 0.00000 -0.00214 -0.00245 2.10256 A8 2.09453 0.00010 0.00000 0.00392 0.00407 2.09860 A9 1.06143 -0.00020 0.00000 -0.01915 -0.01926 1.04217 A10 2.06756 -0.00022 0.00000 0.00002 0.00013 2.06769 A11 1.79374 -0.00004 0.00000 -0.00596 -0.00603 1.78772 A12 1.69566 0.00049 0.00000 0.03351 0.03356 1.72922 A13 2.11219 0.00011 0.00000 -0.00882 -0.00920 2.10298 A14 2.06435 -0.00019 0.00000 0.00221 0.00225 2.06660 A15 1.74888 0.00035 0.00000 0.00301 0.00297 1.75185 A16 2.09205 0.00013 0.00000 0.00646 0.00679 2.09883 A17 1.08759 -0.00041 0.00000 -0.03171 -0.03209 1.05550 A18 1.72322 0.00038 0.00000 0.02676 0.02683 1.75004 A19 2.11130 0.00025 0.00000 0.00175 0.00165 2.11295 A20 2.15889 -0.00076 0.00000 -0.02025 -0.02085 2.13804 A21 1.96872 0.00039 0.00000 0.00694 0.00686 1.97558 A22 1.45935 -0.00051 0.00000 -0.02104 -0.02129 1.43806 A23 1.40030 -0.00030 0.00000 -0.00411 -0.00418 1.39611 A24 1.92902 -0.00017 0.00000 -0.00797 -0.00802 1.92100 A25 1.57214 -0.00013 0.00000 0.00956 0.00967 1.58181 A26 1.54298 0.00055 0.00000 0.02625 0.02644 1.56942 A27 2.10746 0.00011 0.00000 -0.00174 -0.00179 2.10568 A28 2.08258 0.00016 0.00000 0.01900 0.01874 2.10131 A29 2.02500 -0.00039 0.00000 -0.02989 -0.03015 1.99485 A30 2.09607 0.00031 0.00000 0.00988 0.00922 2.10529 A31 2.11840 0.00001 0.00000 -0.00184 -0.00231 2.11609 A32 2.02994 -0.00047 0.00000 -0.02616 -0.02713 2.00281 A33 1.37013 0.00020 0.00000 -0.00717 -0.00723 1.36290 A34 1.38129 -0.00044 0.00000 -0.03224 -0.03222 1.34907 A35 1.41766 -0.00054 0.00000 -0.04442 -0.04435 1.37331 A36 1.40602 0.00006 0.00000 -0.02059 -0.02062 1.38540 D1 3.01765 -0.00017 0.00000 -0.01548 -0.01541 3.00223 D2 0.07073 -0.00035 0.00000 -0.02629 -0.02625 0.04449 D3 1.48303 0.00010 0.00000 0.00275 0.00287 1.48590 D4 -0.55110 -0.00027 0.00000 -0.02793 -0.02777 -0.57887 D5 2.78517 -0.00045 0.00000 -0.03874 -0.03861 2.74657 D6 -2.08572 0.00000 0.00000 -0.00970 -0.00949 -2.09521 D7 1.08175 -0.00010 0.00000 -0.01318 -0.01322 1.06853 D8 -1.86516 -0.00028 0.00000 -0.02398 -0.02405 -1.88921 D9 -0.45287 0.00017 0.00000 0.00505 0.00507 -0.44781 D10 2.14331 -0.00018 0.00000 0.01910 0.01907 2.16238 D11 -1.39543 -0.00023 0.00000 0.00813 0.00823 -1.38720 D12 0.40815 -0.00018 0.00000 -0.00579 -0.00577 0.40237 D13 -0.93742 0.00013 0.00000 0.00534 0.00538 -0.93204 D14 -3.08631 0.00012 0.00000 0.00492 0.00502 -3.08129 D15 1.17172 0.00051 0.00000 0.03543 0.03531 1.20703 D16 -3.10597 -0.00007 0.00000 -0.00295 -0.00286 -3.10883 D17 1.02832 -0.00008 0.00000 -0.00337 -0.00322 1.02510 D18 -0.99683 0.00031 0.00000 0.02714 0.02706 -0.96976 D19 1.20952 -0.00023 0.00000 -0.00779 -0.00769 1.20184 D20 -0.93937 -0.00024 0.00000 -0.00820 -0.00804 -0.94742 D21 -2.96453 0.00015 0.00000 0.02231 0.02224 -2.94228 D22 0.01115 -0.00003 0.00000 -0.00923 -0.00934 0.00181 D23 -2.94738 -0.00033 0.00000 -0.00898 -0.00906 -2.95644 D24 -1.10111 0.00026 0.00000 0.02530 0.02549 -1.07562 D25 2.96102 0.00019 0.00000 0.00185 0.00174 2.96276 D26 0.00249 -0.00012 0.00000 0.00209 0.00202 0.00451 D27 1.84876 0.00048 0.00000 0.03638 0.03657 1.88533 D28 1.11874 -0.00029 0.00000 -0.03468 -0.03491 1.08384 D29 -1.83979 -0.00060 0.00000 -0.03443 -0.03462 -1.87441 D30 0.00648 0.00000 0.00000 -0.00014 -0.00008 0.00640 D31 0.97679 0.00027 0.00000 0.01405 0.01422 0.99101 D32 -1.08485 0.00007 0.00000 0.01265 0.01285 -1.07200 D33 3.07955 0.00014 0.00000 0.00287 0.00278 3.08234 D34 -2.97038 -0.00018 0.00000 0.01194 0.01187 -2.95851 D35 0.50947 0.00016 0.00000 0.05342 0.05306 0.56253 D36 -0.01472 0.00009 0.00000 0.01121 0.01107 -0.00365 D37 -2.81805 0.00044 0.00000 0.05269 0.05226 -2.76579 D38 -1.48175 -0.00006 0.00000 0.00042 0.00058 -1.48118 D39 1.99810 0.00029 0.00000 0.04190 0.04176 2.03986 D40 1.05933 -0.00025 0.00000 -0.00629 -0.00631 1.05302 D41 -1.03145 -0.00024 0.00000 0.00226 0.00255 -1.02890 D42 -3.11244 -0.00024 0.00000 0.00499 0.00542 -3.10702 D43 -2.05155 -0.00030 0.00000 -0.05440 -0.05427 -2.10582 D44 1.40382 0.00002 0.00000 -0.01553 -0.01561 1.38821 D45 0.87281 0.00048 0.00000 0.00045 -0.00044 0.87237 D46 -0.86849 -0.00022 0.00000 -0.00392 -0.00374 -0.87223 D47 1.69734 0.00079 0.00000 0.05406 0.05445 1.75179 D48 -1.75069 0.00013 0.00000 -0.02023 -0.02029 -1.77099 D49 -2.78873 0.00056 0.00000 0.05979 0.06026 -2.72847 D50 0.04642 -0.00009 0.00000 -0.01450 -0.01449 0.03193 D51 -0.05061 0.00014 0.00000 0.01736 0.01740 -0.03321 D52 2.78455 -0.00052 0.00000 -0.05692 -0.05735 2.72720 D53 0.41125 -0.00015 0.00000 -0.00430 -0.00426 0.40698 D54 -1.58065 0.00011 0.00000 -0.00055 -0.00051 -1.58116 D55 1.95174 0.00040 0.00000 0.02998 0.02950 1.98124 D56 -0.51075 -0.00015 0.00000 0.00808 0.00792 -0.50283 D57 1.45706 0.00002 0.00000 0.01837 0.01911 1.47617 D58 -2.06946 -0.00028 0.00000 -0.01640 -0.01563 -2.08509 D59 -1.41529 -0.00021 0.00000 -0.03064 -0.03115 -1.44644 D60 2.01772 0.00033 0.00000 0.03624 0.03527 2.05299 D61 1.56701 -0.00010 0.00000 0.00858 0.00852 1.57553 D62 -1.87001 -0.00061 0.00000 -0.05720 -0.05632 -1.92633 Item Value Threshold Converged? Maximum Force 0.004256 0.000450 NO RMS Force 0.000753 0.000300 NO Maximum Displacement 0.113748 0.001800 NO RMS Displacement 0.025352 0.001200 NO Predicted change in Energy=-1.465720D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.725945 1.624619 0.508031 2 6 0 -1.426465 2.762756 0.861646 3 6 0 -2.836268 2.762594 0.863980 4 6 0 -3.536060 1.627393 0.515894 5 1 0 0.349204 1.653483 0.379792 6 1 0 -0.907157 3.713474 0.975079 7 1 0 -3.354594 3.714650 0.974949 8 1 0 -4.604533 1.659061 0.350959 9 1 0 -3.164478 0.628555 0.718474 10 1 0 -1.098235 0.626489 0.727687 11 6 0 -1.392307 1.379826 -1.438887 12 6 0 -2.775352 1.363753 -1.468719 13 1 0 -0.827654 0.460544 -1.529258 14 1 0 -0.848304 2.267686 -1.735127 15 1 0 -3.329954 2.244823 -1.758034 16 1 0 -3.322694 0.437448 -1.552775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382435 0.000000 3 C 2.423871 1.409805 0.000000 4 C 2.810128 2.420534 1.378243 0.000000 5 H 1.083154 2.148411 3.407609 3.887734 0.000000 6 H 2.148088 1.089225 2.153597 3.387287 2.485231 7 H 3.390581 2.153282 1.089672 2.144832 4.280274 8 H 3.881920 3.402802 2.146564 1.081592 4.953824 9 H 2.642513 2.756085 2.164029 1.084799 3.675751 10 H 1.087710 2.165483 2.757224 2.643796 1.808543 11 C 2.072306 2.684420 3.049634 2.911724 2.532852 12 C 2.859312 3.034354 2.720653 2.141699 3.641948 13 H 2.348609 3.372711 3.880922 3.588823 2.540191 14 H 2.336721 2.706029 3.309425 3.563861 2.506822 15 H 3.507217 3.279368 2.717862 2.365259 4.296067 16 H 3.521279 3.851256 3.388750 2.396015 4.323932 6 7 8 9 10 6 H 0.000000 7 H 2.447437 0.000000 8 H 4.275596 2.485389 0.000000 9 H 3.831197 3.102565 1.808527 0.000000 10 H 3.102771 3.832628 3.674541 2.066265 0.000000 11 C 3.392419 3.889547 3.687806 2.891229 2.312582 12 C 3.870851 3.440022 2.596986 2.340032 2.860153 13 H 4.106041 4.821378 4.385940 3.246733 2.279156 14 H 3.072292 3.964809 4.339520 3.751210 2.970092 15 H 3.936596 3.103256 2.532888 2.961891 3.711925 16 H 4.791368 4.138897 2.599933 2.284760 3.191310 11 12 13 14 15 11 C 0.000000 12 C 1.383460 0.000000 13 H 1.082626 2.147785 0.000000 14 H 1.082586 2.145130 1.818948 0.000000 15 H 2.145822 1.080543 3.081801 2.481862 0.000000 16 H 2.151149 1.079208 2.495258 3.083120 1.819008 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 0.098651 -1.432234 0.520743 2 6 0 1.096976 -0.917123 -0.284945 3 6 0 1.370022 0.465982 -0.288912 4 6 0 0.647157 1.323828 0.511788 5 1 0 -0.202443 -2.469161 0.435026 6 1 0 1.564374 -1.540828 -1.045828 7 1 0 2.035565 0.860801 -1.056086 8 1 0 0.728657 2.396225 0.397055 9 1 0 0.252217 1.026269 1.477330 10 1 0 -0.138406 -1.002687 1.491520 11 6 0 -1.543499 -0.434307 -0.255104 12 6 0 -1.310730 0.929416 -0.261510 13 1 0 -2.184263 -0.881258 0.494386 14 1 0 -1.458987 -1.008720 -1.168833 15 1 0 -1.012422 1.432636 -1.170000 16 1 0 -1.735756 1.573360 0.493063 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4111951 3.8902039 2.4756516 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 144.2478599213 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: "\\icnas4.cc.ic.ac.uk\mp3214\3rdyearcomp\Exercise 1\TSFINAL.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991304 -0.002421 -0.001506 -0.131560 Ang= -15.12 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) = 0.113067456563 A.U. after 15 cycles NFock= 14 Conv=0.21D-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 0.000799687 -0.000777443 -0.000368112 2 6 0.000021695 -0.000156991 0.001390763 3 6 0.000752099 0.000487039 0.000041181 4 6 -0.001077988 -0.001228811 -0.002410345 5 1 -0.000102795 0.000277781 -0.000106944 6 1 0.000182130 -0.000199823 0.000347128 7 1 -0.000147037 -0.000094425 0.000401672 8 1 -0.000103464 0.000027378 0.000222772 9 1 0.000238427 0.000338587 0.000750356 10 1 -0.000079389 0.000919719 0.001033618 11 6 -0.000392569 -0.000214294 0.000570737 12 6 0.000488380 0.001123614 0.002715993 13 1 0.000278628 -0.000513636 -0.000578894 14 1 0.000416531 0.000476188 -0.001826397 15 1 -0.000735160 0.000417600 -0.001884354 16 1 -0.000539177 -0.000882483 -0.000299173 ------------------------------------------------------------------- Cartesian Forces: Max 0.002715993 RMS 0.000854723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001335334 RMS 0.000350732 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05173 0.00584 0.00625 0.00895 0.01201 Eigenvalues --- 0.01433 0.01522 0.01674 0.01680 0.01724 Eigenvalues --- 0.01865 0.02142 0.02323 0.02464 0.03063 Eigenvalues --- 0.03623 0.03758 0.03972 0.04242 0.04520 Eigenvalues --- 0.05998 0.06591 0.07119 0.07730 0.08076 Eigenvalues --- 0.08453 0.09094 0.09616 0.20244 0.21326 Eigenvalues --- 0.22118 0.22949 0.24444 0.25600 0.26875 Eigenvalues --- 0.27204 0.27551 0.27954 0.32702 0.56628 Eigenvalues --- 0.66866 0.72988 Eigenvectors required to have negative eigenvalues: R4 D39 D43 D35 R13 1 -0.49686 0.20485 -0.20297 0.20148 -0.19466 D4 R14 D52 D49 D60 1 -0.18279 -0.18052 -0.17827 0.17531 0.17013 RFO step: Lambda0=1.548637763D-05 Lambda=-3.30576241D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01079290 RMS(Int)= 0.00009439 Iteration 2 RMS(Cart)= 0.00008880 RMS(Int)= 0.00004494 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004494 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61242 -0.00023 0.00000 -0.00584 -0.00587 2.60655 R2 2.04686 -0.00008 0.00000 -0.00191 -0.00191 2.04495 R3 2.05547 -0.00065 0.00000 -0.00308 -0.00313 2.05235 R4 3.91609 0.00029 0.00000 0.04381 0.04382 3.95991 R5 2.66414 0.00068 0.00000 0.00610 0.00608 2.67023 R6 2.05834 -0.00005 0.00000 0.00025 0.00025 2.05859 R7 5.11365 0.00088 0.00000 0.06813 0.06809 5.18174 R8 2.60450 0.00134 0.00000 -0.00002 -0.00003 2.60447 R9 2.05918 0.00003 0.00000 0.00054 0.00054 2.05972 R10 5.13601 0.00028 0.00000 0.06234 0.06232 5.19833 R11 2.04391 0.00007 0.00000 -0.00128 -0.00128 2.04263 R12 2.04997 -0.00017 0.00000 0.00016 0.00012 2.05009 R13 4.31757 -0.00049 0.00000 0.00498 0.00500 4.32257 R14 4.30698 0.00042 0.00000 0.02195 0.02197 4.32895 R15 2.61436 0.00044 0.00000 -0.00418 -0.00417 2.61019 R16 2.04587 0.00052 0.00000 0.00309 0.00310 2.04897 R17 2.04579 0.00081 0.00000 0.00243 0.00248 2.04827 R18 2.04193 0.00085 0.00000 0.00409 0.00419 2.04611 R19 2.03941 0.00119 0.00000 0.00887 0.00889 2.04829 A1 2.10753 0.00014 0.00000 0.00412 0.00415 2.11168 A2 2.12985 -0.00046 0.00000 -0.01304 -0.01305 2.11680 A3 1.74632 -0.00013 0.00000 0.00120 0.00117 1.74749 A4 1.96937 0.00022 0.00000 0.00955 0.00955 1.97891 A5 1.78349 0.00016 0.00000 -0.00391 -0.00392 1.77957 A6 1.54206 0.00018 0.00000 0.00032 0.00035 1.54241 A7 2.10256 0.00003 0.00000 0.00257 0.00249 2.10505 A8 2.09860 -0.00010 0.00000 0.00000 -0.00001 2.09859 A9 1.04217 0.00019 0.00000 -0.00150 -0.00149 1.04068 A10 2.06769 0.00007 0.00000 -0.00208 -0.00200 2.06569 A11 1.78772 -0.00031 0.00000 -0.01021 -0.01021 1.77751 A12 1.72922 0.00006 0.00000 0.01484 0.01485 1.74407 A13 2.10298 0.00038 0.00000 0.00721 0.00719 2.11017 A14 2.06660 -0.00010 0.00000 -0.00376 -0.00376 2.06284 A15 1.75185 0.00037 0.00000 0.00530 0.00533 1.75718 A16 2.09883 -0.00026 0.00000 -0.00204 -0.00206 2.09678 A17 1.05550 -0.00010 0.00000 -0.00347 -0.00358 1.05192 A18 1.75004 -0.00011 0.00000 0.00692 0.00698 1.75702 A19 2.11295 0.00033 0.00000 0.00331 0.00327 2.11621 A20 2.13804 -0.00094 0.00000 -0.01595 -0.01595 2.12209 A21 1.97558 0.00041 0.00000 0.00801 0.00795 1.98352 A22 1.43806 -0.00046 0.00000 -0.00887 -0.00898 1.42909 A23 1.39611 0.00002 0.00000 0.00304 0.00300 1.39911 A24 1.92100 0.00006 0.00000 -0.00193 -0.00192 1.91908 A25 1.58181 -0.00015 0.00000 -0.00871 -0.00873 1.57308 A26 1.56942 0.00033 0.00000 0.00809 0.00813 1.57754 A27 2.10568 0.00003 0.00000 0.00248 0.00250 2.10817 A28 2.10131 -0.00017 0.00000 -0.00012 -0.00020 2.10112 A29 1.99485 0.00004 0.00000 -0.00134 -0.00130 1.99356 A30 2.10529 0.00012 0.00000 0.00507 0.00488 2.11018 A31 2.11609 -0.00028 0.00000 -0.00571 -0.00577 2.11033 A32 2.00281 -0.00004 0.00000 -0.00720 -0.00722 1.99559 A33 1.36290 -0.00011 0.00000 0.00889 0.00893 1.37183 A34 1.34907 -0.00055 0.00000 -0.01328 -0.01326 1.33581 A35 1.37331 -0.00075 0.00000 -0.02723 -0.02713 1.34618 A36 1.38540 -0.00007 0.00000 0.00458 0.00457 1.38997 D1 3.00223 -0.00025 0.00000 -0.01594 -0.01594 2.98630 D2 0.04449 -0.00021 0.00000 -0.01882 -0.01881 0.02567 D3 1.48590 0.00006 0.00000 -0.00001 0.00000 1.48590 D4 -0.57887 -0.00044 0.00000 -0.01187 -0.01185 -0.59073 D5 2.74657 -0.00040 0.00000 -0.01476 -0.01473 2.73184 D6 -2.09521 -0.00013 0.00000 0.00406 0.00408 -2.09113 D7 1.06853 -0.00041 0.00000 -0.01366 -0.01364 1.05489 D8 -1.88921 -0.00038 0.00000 -0.01655 -0.01652 -1.90573 D9 -0.44781 -0.00010 0.00000 0.00226 0.00230 -0.44551 D10 2.16238 0.00003 0.00000 -0.00212 -0.00213 2.16025 D11 -1.38720 -0.00015 0.00000 0.00094 0.00094 -1.38626 D12 0.40237 0.00011 0.00000 -0.00256 -0.00256 0.39982 D13 -0.93204 0.00027 0.00000 0.01426 0.01432 -0.91772 D14 -3.08129 0.00029 0.00000 0.01589 0.01589 -3.06540 D15 1.20703 0.00025 0.00000 0.01718 0.01717 1.22420 D16 -3.10883 0.00011 0.00000 0.01075 0.01079 -3.09803 D17 1.02510 0.00013 0.00000 0.01238 0.01237 1.03747 D18 -0.96976 0.00009 0.00000 0.01366 0.01365 -0.95611 D19 1.20184 -0.00017 0.00000 0.00113 0.00118 1.20301 D20 -0.94742 -0.00015 0.00000 0.00276 0.00276 -0.94466 D21 -2.94228 -0.00019 0.00000 0.00404 0.00404 -2.93825 D22 0.00181 -0.00002 0.00000 0.00218 0.00219 0.00400 D23 -2.95644 -0.00014 0.00000 -0.00623 -0.00619 -2.96263 D24 -1.07562 -0.00008 0.00000 0.00399 0.00409 -1.07153 D25 2.96276 -0.00007 0.00000 0.00523 0.00521 2.96797 D26 0.00451 -0.00019 0.00000 -0.00318 -0.00317 0.00134 D27 1.88533 -0.00013 0.00000 0.00703 0.00711 1.89244 D28 1.08384 0.00002 0.00000 -0.00532 -0.00538 1.07846 D29 -1.87441 -0.00010 0.00000 -0.01373 -0.01376 -1.88818 D30 0.00640 -0.00003 0.00000 -0.00351 -0.00348 0.00292 D31 0.99101 0.00006 0.00000 0.01232 0.01238 1.00339 D32 -1.07200 -0.00013 0.00000 0.00369 0.00378 -1.06823 D33 3.08234 -0.00013 0.00000 0.00392 0.00399 3.08633 D34 -2.95851 -0.00021 0.00000 -0.00500 -0.00497 -2.96347 D35 0.56253 0.00036 0.00000 0.00823 0.00821 0.57074 D36 -0.00365 -0.00007 0.00000 0.00341 0.00342 -0.00022 D37 -2.76579 0.00050 0.00000 0.01664 0.01660 -2.74919 D38 -1.48118 -0.00003 0.00000 -0.00475 -0.00476 -1.48594 D39 2.03986 0.00054 0.00000 0.00848 0.00842 2.04828 D40 1.05302 0.00007 0.00000 0.00271 0.00263 1.05565 D41 -1.02890 -0.00018 0.00000 -0.00309 -0.00314 -1.03204 D42 -3.10702 0.00004 0.00000 0.00268 0.00269 -3.10433 D43 -2.10582 -0.00028 0.00000 -0.01088 -0.01085 -2.11667 D44 1.38821 0.00024 0.00000 0.00184 0.00186 1.39007 D45 0.87237 0.00017 0.00000 0.00400 0.00395 0.87632 D46 -0.87223 -0.00013 0.00000 -0.00214 -0.00209 -0.87433 D47 1.75179 0.00058 0.00000 0.02713 0.02716 1.77895 D48 -1.77099 -0.00006 0.00000 0.00127 0.00128 -1.76971 D49 -2.72847 0.00044 0.00000 0.01599 0.01601 -2.71246 D50 0.03193 -0.00019 0.00000 -0.00987 -0.00987 0.02207 D51 -0.03321 0.00020 0.00000 0.01829 0.01830 -0.01491 D52 2.72720 -0.00044 0.00000 -0.00757 -0.00758 2.71962 D53 0.40698 -0.00012 0.00000 -0.00450 -0.00447 0.40252 D54 -1.58116 -0.00010 0.00000 0.00281 0.00284 -1.57832 D55 1.98124 0.00018 0.00000 0.00042 0.00050 1.98174 D56 -0.50283 0.00001 0.00000 0.00343 0.00341 -0.49941 D57 1.47617 0.00025 0.00000 0.00627 0.00629 1.48246 D58 -2.08509 0.00003 0.00000 0.00934 0.00934 -2.07575 D59 -1.44644 -0.00041 0.00000 -0.02324 -0.02328 -1.46972 D60 2.05299 0.00024 0.00000 0.00094 0.00092 2.05391 D61 1.57553 0.00012 0.00000 -0.00101 -0.00112 1.57441 D62 -1.92633 -0.00044 0.00000 -0.02293 -0.02293 -1.94926 Item Value Threshold Converged? Maximum Force 0.001335 0.000450 NO RMS Force 0.000351 0.000300 NO Maximum Displacement 0.057638 0.001800 NO RMS Displacement 0.010798 0.001200 NO Predicted change in Energy=-1.610787D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.716605 1.630411 0.515837 2 6 0 -1.422504 2.760440 0.872615 3 6 0 -2.835514 2.757746 0.867147 4 6 0 -3.539840 1.627941 0.510805 5 1 0 0.356380 1.663661 0.379348 6 1 0 -0.907427 3.711986 0.998930 7 1 0 -3.352729 3.709470 0.988449 8 1 0 -4.607627 1.661460 0.346234 9 1 0 -3.163352 0.632977 0.723467 10 1 0 -1.091850 0.636469 0.741193 11 6 0 -1.396812 1.376534 -1.449861 12 6 0 -2.777841 1.368093 -1.473415 13 1 0 -0.834728 0.452608 -1.527675 14 1 0 -0.848555 2.258175 -1.761244 15 1 0 -3.334008 2.242015 -1.788535 16 1 0 -3.327782 0.437167 -1.549603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379329 0.000000 3 C 2.425713 1.413024 0.000000 4 C 2.823241 2.428286 1.378228 0.000000 5 H 1.082142 2.147245 3.409275 3.898601 0.000000 6 H 2.145401 1.089357 2.155333 3.392802 2.485301 7 H 3.390428 2.154030 1.089956 2.143809 4.279465 8 H 3.894841 3.410256 2.147924 1.080915 4.964118 9 H 2.650389 2.752980 2.154708 1.084861 3.683645 10 H 1.086055 2.153568 2.748826 2.651179 1.812022 11 C 2.095496 2.703655 3.057145 2.915474 2.549927 12 C 2.876566 3.046215 2.722626 2.141330 3.652866 13 H 2.361592 3.381266 3.879688 3.585310 2.553846 14 H 2.365713 2.742061 3.332569 3.578047 2.527340 15 H 3.540479 3.317278 2.750840 2.388812 4.318932 16 H 3.536682 3.859381 3.386458 2.389183 4.335688 6 7 8 9 10 6 H 0.000000 7 H 2.445326 0.000000 8 H 4.280438 2.486274 0.000000 9 H 3.826928 3.093686 1.812736 0.000000 10 H 3.091802 3.823093 3.683380 2.071581 0.000000 11 C 3.419124 3.900456 3.690051 2.897740 2.332684 12 C 3.886486 3.445768 2.597173 2.348469 2.877903 13 H 4.124629 4.824766 4.382651 3.243866 2.290781 14 H 3.120191 3.992237 4.350651 3.764751 2.991874 15 H 3.977320 3.140926 2.552722 2.988024 3.742269 16 H 4.803913 4.141292 2.594436 2.287407 3.207313 11 12 13 14 15 11 C 0.000000 12 C 1.381255 0.000000 13 H 1.084267 2.148661 0.000000 14 H 1.083899 2.144117 1.820665 0.000000 15 H 2.148601 1.082757 3.084871 2.485656 0.000000 16 H 2.149652 1.083911 2.493198 3.083412 1.820605 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 0.201312 -1.434499 0.514764 2 6 0 1.159252 -0.849068 -0.286592 3 6 0 1.335857 0.552872 -0.289752 4 6 0 0.560679 1.365771 0.508876 5 1 0 -0.038096 -2.485543 0.419787 6 1 0 1.672970 -1.436960 -1.046313 7 1 0 1.978785 0.989155 -1.054150 8 1 0 0.573991 2.440635 0.395442 9 1 0 0.201286 1.034850 1.477510 10 1 0 -0.049509 -1.021470 1.487395 11 6 0 -1.524670 -0.525064 -0.250101 12 6 0 -1.370580 0.847550 -0.257271 13 1 0 -2.122270 -1.012509 0.512070 14 1 0 -1.425770 -1.092659 -1.168193 15 1 0 -1.135966 1.376041 -1.172703 16 1 0 -1.826522 1.463084 0.509605 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3926755 3.8663796 2.4569527 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 144.0360563732 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: "\\icnas4.cc.ic.ac.uk\mp3214\3rdyearcomp\Exercise 1\TSFINAL.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999486 -0.001173 -0.002213 -0.031946 Ang= -3.67 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) = 0.112907307573 A.U. after 13 cycles NFock= 12 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 0.000520414 -0.000254721 0.001671110 2 6 -0.001005883 0.000518464 0.000514028 3 6 -0.000005278 0.000277352 0.000092161 4 6 0.001177823 0.000661159 0.000502786 5 1 0.000028093 0.000035414 -0.000177351 6 1 -0.000071936 0.000055417 -0.000113959 7 1 0.000029142 0.000015053 -0.000131293 8 1 -0.000041720 -0.000022140 -0.000056921 9 1 -0.000253076 -0.000386749 -0.000539595 10 1 0.000162871 -0.000423162 -0.000562427 11 6 -0.000989769 -0.000305200 -0.001410466 12 6 0.000124593 -0.001290351 -0.000545300 13 1 -0.000201177 0.000472795 0.000282346 14 1 0.000243605 -0.000099559 -0.000082738 15 1 0.000060039 -0.000115842 0.000186031 16 1 0.000222260 0.000862071 0.000371588 ------------------------------------------------------------------- Cartesian Forces: Max 0.001671110 RMS 0.000547403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000949242 RMS 0.000229016 Search for a saddle point. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05309 0.00410 0.00623 0.00894 0.00920 Eigenvalues --- 0.01474 0.01486 0.01679 0.01702 0.01720 Eigenvalues --- 0.01866 0.02174 0.02329 0.02463 0.03091 Eigenvalues --- 0.03625 0.03756 0.03962 0.04241 0.04567 Eigenvalues --- 0.06079 0.06558 0.07099 0.07741 0.08110 Eigenvalues --- 0.08465 0.09086 0.09677 0.20203 0.21337 Eigenvalues --- 0.22079 0.22977 0.24453 0.25599 0.26880 Eigenvalues --- 0.27198 0.27550 0.27954 0.32697 0.56551 Eigenvalues --- 0.66836 0.72976 Eigenvectors required to have negative eigenvalues: R4 R13 D39 D35 R14 1 0.52044 0.19539 -0.19391 -0.19110 0.18901 D43 D4 D52 D60 D49 1 0.18849 0.17485 0.16936 -0.16526 -0.16312 RFO step: Lambda0=1.232422431D-05 Lambda=-1.00331307D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00855406 RMS(Int)= 0.00007234 Iteration 2 RMS(Cart)= 0.00005754 RMS(Int)= 0.00004311 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004311 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60655 0.00069 0.00000 0.00419 0.00419 2.61074 R2 2.04495 0.00005 0.00000 0.00040 0.00040 2.04535 R3 2.05235 0.00023 0.00000 0.00253 0.00256 2.05490 R4 3.95991 0.00073 0.00000 0.01908 0.01903 3.97895 R5 2.67023 -0.00075 0.00000 -0.00756 -0.00756 2.66267 R6 2.05859 0.00000 0.00000 0.00061 0.00061 2.05919 R7 5.18174 0.00045 0.00000 0.03313 0.03312 5.21487 R8 2.60447 -0.00060 0.00000 0.00350 0.00354 2.60801 R9 2.05972 -0.00002 0.00000 -0.00071 -0.00071 2.05901 R10 5.19833 0.00024 0.00000 0.03976 0.03981 5.23814 R11 2.04263 0.00005 0.00000 0.00202 0.00202 2.04465 R12 2.05009 0.00024 0.00000 0.00165 0.00171 2.05181 R13 4.32257 -0.00017 0.00000 -0.00560 -0.00564 4.31693 R14 4.32895 0.00005 0.00000 -0.03000 -0.02999 4.29896 R15 2.61019 -0.00056 0.00000 0.00152 0.00151 2.61171 R16 2.04897 -0.00041 0.00000 -0.00299 -0.00297 2.04599 R17 2.04827 0.00003 0.00000 -0.00287 -0.00288 2.04539 R18 2.04611 -0.00012 0.00000 -0.00202 -0.00206 2.04405 R19 2.04829 -0.00095 0.00000 -0.00402 -0.00406 2.04424 A1 2.11168 -0.00010 0.00000 -0.00355 -0.00355 2.10813 A2 2.11680 0.00035 0.00000 0.01170 0.01166 2.12846 A3 1.74749 -0.00010 0.00000 0.00295 0.00296 1.75045 A4 1.97891 -0.00011 0.00000 -0.00324 -0.00328 1.97563 A5 1.77957 -0.00002 0.00000 -0.00064 -0.00067 1.77890 A6 1.54241 -0.00018 0.00000 -0.01417 -0.01413 1.52828 A7 2.10505 0.00003 0.00000 0.00165 0.00160 2.10665 A8 2.09859 0.00002 0.00000 -0.00195 -0.00193 2.09666 A9 1.04068 0.00001 0.00000 -0.00563 -0.00563 1.03504 A10 2.06569 -0.00006 0.00000 0.00060 0.00063 2.06632 A11 1.77751 -0.00007 0.00000 -0.00407 -0.00404 1.77347 A12 1.74407 0.00001 0.00000 0.01081 0.01080 1.75487 A13 2.11017 -0.00025 0.00000 -0.00746 -0.00744 2.10273 A14 2.06284 0.00009 0.00000 0.00485 0.00482 2.06766 A15 1.75718 0.00006 0.00000 0.00427 0.00421 1.76139 A16 2.09678 0.00015 0.00000 0.00140 0.00140 2.09817 A17 1.05192 -0.00019 0.00000 -0.01631 -0.01624 1.03568 A18 1.75702 0.00004 0.00000 0.00307 0.00305 1.76008 A19 2.11621 -0.00030 0.00000 -0.00615 -0.00615 2.11006 A20 2.12209 0.00064 0.00000 0.00679 0.00663 2.12872 A21 1.98352 -0.00029 0.00000 -0.00664 -0.00663 1.97689 A22 1.42909 0.00020 0.00000 -0.00650 -0.00631 1.42277 A23 1.39911 0.00010 0.00000 0.01708 0.01707 1.41618 A24 1.91908 -0.00001 0.00000 -0.00068 -0.00070 1.91838 A25 1.57308 -0.00008 0.00000 -0.00444 -0.00445 1.56863 A26 1.57754 -0.00013 0.00000 -0.00093 -0.00092 1.57662 A27 2.10817 0.00005 0.00000 0.00039 0.00042 2.10859 A28 2.10112 0.00013 0.00000 0.00674 0.00673 2.10784 A29 1.99356 -0.00010 0.00000 -0.00508 -0.00510 1.98845 A30 2.11018 -0.00016 0.00000 -0.00172 -0.00178 2.10840 A31 2.11033 0.00038 0.00000 0.00135 0.00129 2.11162 A32 1.99559 -0.00016 0.00000 -0.00773 -0.00786 1.98773 A33 1.37183 0.00024 0.00000 0.00984 0.00982 1.38165 A34 1.33581 0.00023 0.00000 -0.00246 -0.00247 1.33335 A35 1.34618 0.00032 0.00000 -0.01203 -0.01202 1.33416 A36 1.38997 0.00003 0.00000 -0.00559 -0.00562 1.38435 D1 2.98630 -0.00018 0.00000 -0.01002 -0.01003 2.97627 D2 0.02567 -0.00009 0.00000 -0.01202 -0.01202 0.01365 D3 1.48590 -0.00008 0.00000 -0.00003 -0.00005 1.48584 D4 -0.59073 0.00016 0.00000 0.00259 0.00262 -0.58810 D5 2.73184 0.00025 0.00000 0.00059 0.00063 2.73247 D6 -2.09113 0.00026 0.00000 0.01258 0.01260 -2.07853 D7 1.05489 -0.00004 0.00000 -0.00984 -0.00980 1.04509 D8 -1.90573 0.00005 0.00000 -0.01183 -0.01180 -1.91753 D9 -0.44551 0.00006 0.00000 0.00015 0.00017 -0.44534 D10 2.16025 -0.00033 0.00000 -0.00799 -0.00809 2.15217 D11 -1.38626 -0.00002 0.00000 0.00332 0.00328 -1.38298 D12 0.39982 -0.00013 0.00000 -0.00378 -0.00375 0.39606 D13 -0.91772 -0.00018 0.00000 0.00475 0.00477 -0.91295 D14 -3.06540 -0.00021 0.00000 0.00642 0.00640 -3.05899 D15 1.22420 -0.00010 0.00000 0.01154 0.01154 1.23575 D16 -3.09803 -0.00002 0.00000 0.00771 0.00774 -3.09029 D17 1.03747 -0.00005 0.00000 0.00938 0.00937 1.04684 D18 -0.95611 0.00005 0.00000 0.01450 0.01451 -0.94160 D19 1.20301 0.00013 0.00000 0.01417 0.01417 1.21719 D20 -0.94466 0.00010 0.00000 0.01584 0.01580 -0.92886 D21 -2.93825 0.00021 0.00000 0.02096 0.02094 -2.91731 D22 0.00400 0.00001 0.00000 -0.00646 -0.00640 -0.00240 D23 -2.96263 0.00005 0.00000 0.00117 0.00119 -2.96144 D24 -1.07153 0.00017 0.00000 0.00934 0.00935 -1.06218 D25 2.96797 -0.00007 0.00000 -0.00477 -0.00470 2.96327 D26 0.00134 -0.00003 0.00000 0.00287 0.00288 0.00422 D27 1.89244 0.00009 0.00000 0.01104 0.01105 1.90349 D28 1.07846 -0.00002 0.00000 -0.01544 -0.01538 1.06308 D29 -1.88818 0.00002 0.00000 -0.00780 -0.00779 -1.89597 D30 0.00292 0.00014 0.00000 0.00037 0.00037 0.00329 D31 1.00339 0.00002 0.00000 0.00936 0.00936 1.01275 D32 -1.06823 -0.00004 0.00000 0.00473 0.00475 -1.06348 D33 3.08633 0.00004 0.00000 0.00160 0.00159 3.08792 D34 -2.96347 -0.00004 0.00000 0.00433 0.00427 -2.95920 D35 0.57074 -0.00013 0.00000 0.02420 0.02418 0.59493 D36 -0.00022 -0.00009 0.00000 -0.00313 -0.00313 -0.00335 D37 -2.74919 -0.00018 0.00000 0.01674 0.01678 -2.73241 D38 -1.48594 0.00007 0.00000 0.00401 0.00405 -1.48188 D39 2.04828 -0.00002 0.00000 0.02387 0.02396 2.07224 D40 1.05565 -0.00006 0.00000 0.00107 0.00110 1.05675 D41 -1.03204 0.00024 0.00000 0.01028 0.01034 -1.02170 D42 -3.10433 0.00007 0.00000 0.00874 0.00875 -3.09557 D43 -2.11667 -0.00018 0.00000 -0.02743 -0.02750 -2.14417 D44 1.39007 -0.00025 0.00000 -0.00878 -0.00879 1.38128 D45 0.87632 -0.00010 0.00000 -0.01043 -0.01049 0.86583 D46 -0.87433 -0.00003 0.00000 0.00603 0.00608 -0.86825 D47 1.77895 -0.00010 0.00000 0.01540 0.01539 1.79434 D48 -1.76971 0.00004 0.00000 -0.00986 -0.00990 -1.77960 D49 -2.71246 -0.00017 0.00000 0.00949 0.00948 -2.70298 D50 0.02207 -0.00004 0.00000 -0.01577 -0.01581 0.00625 D51 -0.01491 0.00001 0.00000 0.01363 0.01363 -0.00128 D52 2.71962 0.00014 0.00000 -0.01163 -0.01166 2.70796 D53 0.40252 -0.00001 0.00000 -0.00242 -0.00248 0.40003 D54 -1.57832 0.00003 0.00000 0.00118 0.00113 -1.57719 D55 1.98174 -0.00019 0.00000 -0.00546 -0.00550 1.97624 D56 -0.49941 -0.00006 0.00000 0.00030 0.00033 -0.49908 D57 1.48246 -0.00012 0.00000 0.00067 0.00069 1.48315 D58 -2.07575 0.00009 0.00000 0.00564 0.00566 -2.07009 D59 -1.46972 0.00019 0.00000 -0.00843 -0.00843 -1.47815 D60 2.05391 -0.00006 0.00000 0.01338 0.01328 2.06719 D61 1.57441 -0.00001 0.00000 0.00336 0.00337 1.57778 D62 -1.94926 0.00010 0.00000 -0.01919 -0.01913 -1.96838 Item Value Threshold Converged? Maximum Force 0.000949 0.000450 NO RMS Force 0.000229 0.000300 YES Maximum Displacement 0.033552 0.001800 NO RMS Displacement 0.008553 0.001200 NO Predicted change in Energy=-4.480485D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.714397 1.634494 0.521078 2 6 0 -1.423328 2.763863 0.882481 3 6 0 -2.832325 2.762249 0.873753 4 6 0 -3.528716 1.630712 0.500468 5 1 0 0.357907 1.675163 0.379646 6 1 0 -0.907107 3.714076 1.016685 7 1 0 -3.353555 3.711044 0.997415 8 1 0 -4.596395 1.666757 0.328872 9 1 0 -3.163023 0.632186 0.719804 10 1 0 -1.080796 0.632796 0.732760 11 6 0 -1.403696 1.372682 -1.451164 12 6 0 -2.785603 1.364488 -1.469695 13 1 0 -0.842606 0.449452 -1.522205 14 1 0 -0.850845 2.247865 -1.767300 15 1 0 -3.340284 2.232659 -1.799254 16 1 0 -3.336026 0.436668 -1.549651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381546 0.000000 3 C 2.425249 1.409026 0.000000 4 C 2.814397 2.421285 1.380100 0.000000 5 H 1.082355 2.147303 3.406389 3.888755 0.000000 6 H 2.146491 1.089678 2.152410 3.388173 2.482589 7 H 3.391772 2.153170 1.089580 2.146024 4.278014 8 H 3.886888 3.402717 2.146845 1.081982 4.954570 9 H 2.653279 2.756275 2.161071 1.085769 3.687880 10 H 1.087408 2.163605 2.760852 2.653697 1.811376 11 C 2.105568 2.716923 3.062208 2.896749 2.558634 12 C 2.885477 3.057250 2.729042 2.122413 3.660360 13 H 2.365538 3.387662 3.879257 3.563954 2.561374 14 H 2.373081 2.759589 3.341559 3.562954 2.529515 15 H 3.554860 3.338953 2.771905 2.384652 4.328398 16 H 3.549035 3.871631 3.396312 2.380307 4.347551 6 7 8 9 10 6 H 0.000000 7 H 2.446525 0.000000 8 H 4.274980 2.484092 0.000000 9 H 3.830840 3.097214 1.810447 0.000000 10 H 3.099204 3.835503 3.686684 2.082268 0.000000 11 C 3.437878 3.907100 3.667197 2.890790 2.328352 12 C 3.902742 3.451888 2.570055 2.339363 2.879679 13 H 4.136169 4.826110 4.358814 3.231770 2.274911 14 H 3.146985 4.006008 4.331371 3.760622 2.985235 15 H 4.005554 3.163409 2.535149 2.989747 3.751792 16 H 4.819454 4.148421 2.574976 2.284423 3.214644 11 12 13 14 15 11 C 0.000000 12 C 1.382055 0.000000 13 H 1.082693 2.148322 0.000000 14 H 1.082374 2.147606 1.815056 0.000000 15 H 2.147347 1.081666 3.081393 2.489691 0.000000 16 H 2.149353 1.081763 2.493604 3.082845 1.813258 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 0.320432 -1.417595 0.509593 2 6 0 1.233772 -0.750586 -0.283866 3 6 0 1.293500 0.657173 -0.284326 4 6 0 0.436708 1.394398 0.507561 5 1 0 0.166921 -2.483535 0.401426 6 1 0 1.801790 -1.293528 -1.038829 7 1 0 1.901826 1.150950 -1.041497 8 1 0 0.358220 2.467332 0.392077 9 1 0 0.107098 1.042471 1.480391 10 1 0 0.017992 -1.037888 1.482634 11 6 0 -1.480694 -0.638994 -0.254043 12 6 0 -1.434044 0.742274 -0.253790 13 1 0 -2.032674 -1.175411 0.507401 14 1 0 -1.340973 -1.197602 -1.170540 15 1 0 -1.255925 1.290635 -1.168981 16 1 0 -1.942325 1.316555 0.509140 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4121575 3.8536643 2.4529248 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 144.0244968654 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: "\\icnas4.cc.ic.ac.uk\mp3214\3rdyearcomp\Exercise 1\TSFINAL.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999181 -0.001767 0.001274 -0.040405 Ang= -4.64 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) = 0.112892350571 A.U. after 14 cycles NFock= 13 Conv=0.41D-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 -0.000072666 -0.000357454 -0.000692361 2 6 0.001189577 -0.000609245 0.000307403 3 6 -0.000329256 -0.000367753 -0.000860239 4 6 -0.000842405 -0.000643012 -0.001380056 5 1 -0.000085967 0.000009618 0.000045544 6 1 0.000117427 -0.000079875 -0.000068463 7 1 -0.000066430 -0.000038141 0.000022899 8 1 -0.000066212 -0.000020552 0.000246029 9 1 0.000214468 0.000399135 -0.000172353 10 1 0.000028244 0.001076390 0.000146283 11 6 0.000655512 -0.000169960 0.000852340 12 6 -0.000549219 0.000129886 0.001160426 13 1 0.000044482 -0.000355360 0.000092490 14 1 0.000014356 0.000679563 -0.000176295 15 1 -0.000180548 0.000890956 0.000124691 16 1 -0.000071364 -0.000544196 0.000351663 ------------------------------------------------------------------- Cartesian Forces: Max 0.001380056 RMS 0.000515861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001066665 RMS 0.000282272 Search for a saddle point. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05537 0.00291 0.00627 0.00892 0.00963 Eigenvalues --- 0.01463 0.01488 0.01692 0.01707 0.01718 Eigenvalues --- 0.01924 0.02175 0.02326 0.02479 0.03125 Eigenvalues --- 0.03633 0.03752 0.03956 0.04243 0.04593 Eigenvalues --- 0.05984 0.06518 0.07073 0.07787 0.08158 Eigenvalues --- 0.08486 0.09050 0.09816 0.20183 0.21411 Eigenvalues --- 0.22052 0.23017 0.24477 0.25605 0.26880 Eigenvalues --- 0.27193 0.27551 0.27952 0.32738 0.56540 Eigenvalues --- 0.66769 0.73016 Eigenvectors required to have negative eigenvalues: R4 D39 D43 D35 R14 1 -0.47796 0.21825 -0.21629 0.21475 -0.20122 R13 D52 D62 D60 D49 1 -0.19064 -0.18467 -0.17810 0.17759 0.17742 RFO step: Lambda0=1.629643351D-05 Lambda=-6.59178080D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00363373 RMS(Int)= 0.00001514 Iteration 2 RMS(Cart)= 0.00001037 RMS(Int)= 0.00000820 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000820 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61074 -0.00067 0.00000 -0.00405 -0.00404 2.60670 R2 2.04535 -0.00009 0.00000 -0.00067 -0.00067 2.04469 R3 2.05490 -0.00085 0.00000 -0.00379 -0.00379 2.05112 R4 3.97895 -0.00035 0.00000 0.01226 0.01226 3.99121 R5 2.66267 0.00107 0.00000 0.00532 0.00532 2.66800 R6 2.05919 -0.00002 0.00000 -0.00004 -0.00004 2.05915 R7 5.21487 -0.00034 0.00000 0.00127 0.00127 5.21614 R8 2.60801 0.00060 0.00000 -0.00138 -0.00138 2.60663 R9 2.05901 0.00000 0.00000 0.00039 0.00039 2.05940 R10 5.23814 -0.00082 0.00000 -0.00813 -0.00811 5.23003 R11 2.04465 0.00003 0.00000 -0.00066 -0.00066 2.04399 R12 2.05181 -0.00026 0.00000 -0.00084 -0.00084 2.05097 R13 4.31693 -0.00079 0.00000 -0.01236 -0.01238 4.30456 R14 4.29896 -0.00016 0.00000 -0.00491 -0.00491 4.29405 R15 2.61171 0.00083 0.00000 -0.00165 -0.00166 2.61005 R16 2.04599 0.00027 0.00000 0.00123 0.00123 2.04723 R17 2.04539 0.00057 0.00000 0.00156 0.00156 2.04695 R18 2.04405 0.00072 0.00000 0.00421 0.00419 2.04824 R19 2.04424 0.00065 0.00000 0.00311 0.00311 2.04735 A1 2.10813 0.00011 0.00000 0.00300 0.00300 2.11113 A2 2.12846 -0.00033 0.00000 -0.00466 -0.00467 2.12379 A3 1.75045 -0.00005 0.00000 -0.00319 -0.00320 1.74725 A4 1.97563 0.00014 0.00000 0.00324 0.00324 1.97887 A5 1.77890 0.00012 0.00000 0.00028 0.00028 1.77918 A6 1.52828 0.00010 0.00000 -0.00130 -0.00131 1.52697 A7 2.10665 -0.00004 0.00000 0.00059 0.00059 2.10725 A8 2.09666 -0.00005 0.00000 0.00044 0.00043 2.09710 A9 1.03504 0.00017 0.00000 0.00213 0.00213 1.03717 A10 2.06632 0.00008 0.00000 -0.00115 -0.00115 2.06516 A11 1.77347 -0.00019 0.00000 -0.00346 -0.00346 1.77001 A12 1.75487 -0.00006 0.00000 0.00118 0.00118 1.75604 A13 2.10273 0.00032 0.00000 0.00606 0.00606 2.10879 A14 2.06766 -0.00012 0.00000 -0.00341 -0.00341 2.06424 A15 1.76139 0.00028 0.00000 0.00202 0.00200 1.76339 A16 2.09817 -0.00018 0.00000 -0.00196 -0.00196 2.09621 A17 1.03568 0.00000 0.00000 0.00433 0.00434 1.04002 A18 1.76008 -0.00018 0.00000 -0.00121 -0.00120 1.75887 A19 2.11006 0.00032 0.00000 0.00200 0.00200 2.11206 A20 2.12872 -0.00080 0.00000 -0.00594 -0.00595 2.12277 A21 1.97689 0.00034 0.00000 0.00364 0.00365 1.98054 A22 1.42277 -0.00026 0.00000 -0.00002 -0.00001 1.42276 A23 1.41618 0.00009 0.00000 0.00352 0.00352 1.41971 A24 1.91838 0.00004 0.00000 0.00102 0.00101 1.91940 A25 1.56863 -0.00002 0.00000 -0.00558 -0.00556 1.56307 A26 1.57662 0.00011 0.00000 -0.00272 -0.00271 1.57391 A27 2.10859 -0.00008 0.00000 0.00003 0.00002 2.10862 A28 2.10784 -0.00008 0.00000 -0.00178 -0.00179 2.10606 A29 1.98845 0.00012 0.00000 0.00504 0.00502 1.99347 A30 2.10840 -0.00005 0.00000 -0.00090 -0.00090 2.10749 A31 2.11162 -0.00029 0.00000 -0.00286 -0.00287 2.10875 A32 1.98773 0.00024 0.00000 0.00400 0.00400 1.99174 A33 1.38165 -0.00022 0.00000 0.00552 0.00551 1.38716 A34 1.33335 -0.00030 0.00000 0.00011 0.00011 1.33346 A35 1.33416 -0.00037 0.00000 -0.00297 -0.00298 1.33118 A36 1.38435 -0.00014 0.00000 0.00264 0.00263 1.38698 D1 2.97627 -0.00009 0.00000 -0.00455 -0.00455 2.97172 D2 0.01365 -0.00002 0.00000 -0.00359 -0.00359 0.01006 D3 1.48584 0.00003 0.00000 -0.00094 -0.00095 1.48490 D4 -0.58810 -0.00026 0.00000 0.00071 0.00071 -0.58739 D5 2.73247 -0.00020 0.00000 0.00166 0.00166 2.73413 D6 -2.07853 -0.00014 0.00000 0.00432 0.00431 -2.07422 D7 1.04509 -0.00025 0.00000 -0.00390 -0.00389 1.04120 D8 -1.91753 -0.00019 0.00000 -0.00295 -0.00294 -1.92047 D9 -0.44534 -0.00013 0.00000 -0.00030 -0.00029 -0.44563 D10 2.15217 0.00008 0.00000 -0.00558 -0.00558 2.14658 D11 -1.38298 -0.00008 0.00000 -0.00056 -0.00056 -1.38355 D12 0.39606 0.00010 0.00000 -0.00066 -0.00067 0.39539 D13 -0.91295 0.00011 0.00000 0.00677 0.00676 -0.90618 D14 -3.05899 0.00020 0.00000 0.00890 0.00889 -3.05010 D15 1.23575 0.00008 0.00000 0.00389 0.00388 1.23962 D16 -3.09029 -0.00004 0.00000 0.00462 0.00462 -3.08567 D17 1.04684 0.00005 0.00000 0.00675 0.00675 1.05360 D18 -0.94160 -0.00007 0.00000 0.00174 0.00174 -0.93987 D19 1.21719 -0.00021 0.00000 0.00157 0.00157 1.21876 D20 -0.92886 -0.00012 0.00000 0.00370 0.00370 -0.92516 D21 -2.91731 -0.00024 0.00000 -0.00131 -0.00131 -2.91862 D22 -0.00240 -0.00002 0.00000 0.00036 0.00038 -0.00202 D23 -2.96144 -0.00006 0.00000 -0.00369 -0.00368 -2.96512 D24 -1.06218 -0.00015 0.00000 -0.00517 -0.00518 -1.06735 D25 2.96327 -0.00010 0.00000 -0.00042 -0.00040 2.96287 D26 0.00422 -0.00014 0.00000 -0.00447 -0.00446 -0.00024 D27 1.90349 -0.00023 0.00000 -0.00595 -0.00596 1.89753 D28 1.06308 0.00007 0.00000 0.00084 0.00085 1.06393 D29 -1.89597 0.00002 0.00000 -0.00321 -0.00320 -1.89918 D30 0.00329 -0.00006 0.00000 -0.00469 -0.00470 -0.00141 D31 1.01275 -0.00002 0.00000 0.00560 0.00560 1.01835 D32 -1.06348 -0.00006 0.00000 0.00316 0.00316 -1.06032 D33 3.08792 -0.00006 0.00000 0.00518 0.00519 3.09311 D34 -2.95920 -0.00020 0.00000 -0.00716 -0.00717 -2.96637 D35 0.59493 0.00013 0.00000 -0.00714 -0.00714 0.58779 D36 -0.00335 -0.00015 0.00000 -0.00317 -0.00317 -0.00652 D37 -2.73241 0.00018 0.00000 -0.00315 -0.00313 -2.73554 D38 -1.48188 -0.00004 0.00000 -0.00561 -0.00561 -1.48749 D39 2.07224 0.00029 0.00000 -0.00559 -0.00557 2.06667 D40 1.05675 0.00014 0.00000 0.00593 0.00593 1.06268 D41 -1.02170 -0.00007 0.00000 0.00048 0.00047 -1.02122 D42 -3.09557 0.00004 0.00000 0.00254 0.00254 -3.09303 D43 -2.14417 -0.00010 0.00000 0.00416 0.00415 -2.14002 D44 1.38128 0.00019 0.00000 0.00433 0.00433 1.38561 D45 0.86583 0.00011 0.00000 0.00494 0.00495 0.87078 D46 -0.86825 -0.00008 0.00000 0.00025 0.00027 -0.86798 D47 1.79434 0.00013 0.00000 -0.00135 -0.00136 1.79299 D48 -1.77960 -0.00007 0.00000 0.00025 0.00023 -1.77937 D49 -2.70298 0.00009 0.00000 -0.00770 -0.00770 -2.71068 D50 0.00625 -0.00011 0.00000 -0.00610 -0.00611 0.00015 D51 -0.00128 0.00001 0.00000 0.00230 0.00229 0.00101 D52 2.70796 -0.00019 0.00000 0.00389 0.00388 2.71184 D53 0.40003 -0.00010 0.00000 -0.00194 -0.00193 0.39810 D54 -1.57719 -0.00011 0.00000 0.00045 0.00046 -1.57673 D55 1.97624 0.00001 0.00000 -0.00738 -0.00740 1.96884 D56 -0.49908 0.00004 0.00000 -0.00006 -0.00005 -0.49913 D57 1.48315 0.00014 0.00000 -0.00108 -0.00108 1.48207 D58 -2.07009 0.00002 0.00000 0.00722 0.00724 -2.06286 D59 -1.47815 -0.00013 0.00000 -0.00394 -0.00394 -1.48209 D60 2.06719 0.00018 0.00000 -0.00393 -0.00392 2.06327 D61 1.57778 0.00009 0.00000 -0.00250 -0.00249 1.57529 D62 -1.96838 -0.00016 0.00000 -0.00201 -0.00200 -1.97039 Item Value Threshold Converged? Maximum Force 0.001067 0.000450 NO RMS Force 0.000282 0.000300 YES Maximum Displacement 0.014006 0.001800 NO RMS Displacement 0.003633 0.001200 NO Predicted change in Energy=-2.484086D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.709179 1.636234 0.523615 2 6 0 -1.420932 2.762121 0.882154 3 6 0 -2.832718 2.757445 0.870351 4 6 0 -3.532701 1.628684 0.498082 5 1 0 0.362444 1.677503 0.379916 6 1 0 -0.908173 3.714193 1.016268 7 1 0 -3.353128 3.706650 0.996131 8 1 0 -4.600913 1.664846 0.332122 9 1 0 -3.162414 0.631902 0.715443 10 1 0 -1.077115 0.637469 0.736201 11 6 0 -1.405182 1.371391 -1.452802 12 6 0 -2.786247 1.368045 -1.470172 13 1 0 -0.847133 0.445004 -1.516237 14 1 0 -0.850781 2.246619 -1.768926 15 1 0 -3.338435 2.240071 -1.801026 16 1 0 -3.338188 0.438976 -1.547429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379408 0.000000 3 C 2.426264 1.411843 0.000000 4 C 2.823648 2.427294 1.379369 0.000000 5 H 1.082002 2.146875 3.408205 3.897243 0.000000 6 H 2.144812 1.089655 2.154189 3.392051 2.483448 7 H 3.391219 2.153719 1.089788 2.144351 4.278158 8 H 3.896548 3.408640 2.147085 1.081632 4.963604 9 H 2.657789 2.756517 2.156531 1.085326 3.691949 10 H 1.085404 2.157234 2.755800 2.658780 1.811337 11 C 2.112057 2.717792 3.058765 2.898014 2.564578 12 C 2.891595 3.056300 2.722249 2.121121 3.665085 13 H 2.366232 3.383867 3.871141 3.559615 2.564669 14 H 2.376629 2.760260 3.339880 3.565650 2.532456 15 H 3.561118 3.338983 2.767613 2.386929 4.332378 16 H 3.554482 3.869851 3.387692 2.374312 4.352389 6 7 8 9 10 6 H 0.000000 7 H 2.445050 0.000000 8 H 4.278342 2.483312 0.000000 9 H 3.830485 3.093418 1.811957 0.000000 10 H 3.094060 3.829839 3.692687 2.085409 0.000000 11 C 3.439773 3.904510 3.672161 2.887212 2.331952 12 C 3.900507 3.445734 2.574757 2.336733 2.884953 13 H 4.135807 4.819787 4.358362 3.221157 2.272314 14 H 3.148709 4.004868 4.337782 3.758064 2.986009 15 H 4.002044 3.158348 2.544613 2.991622 3.757581 16 H 4.817111 4.140968 2.574868 2.277873 3.219754 11 12 13 14 15 11 C 0.000000 12 C 1.381178 0.000000 13 H 1.083345 2.148090 0.000000 14 H 1.083198 2.146433 1.819253 0.000000 15 H 2.147867 1.083884 3.083822 2.487869 0.000000 16 H 2.148224 1.083410 2.491258 3.082828 1.818861 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 0.350000 -1.417049 0.508290 2 6 0 1.245966 -0.730812 -0.284862 3 6 0 1.276649 0.680697 -0.283885 4 6 0 0.410604 1.405948 0.507718 5 1 0 0.213572 -2.484775 0.398400 6 1 0 1.823243 -1.259972 -1.042549 7 1 0 1.876923 1.184488 -1.041186 8 1 0 0.317894 2.477731 0.395403 9 1 0 0.087876 1.043417 1.478465 10 1 0 0.044758 -1.041546 1.479848 11 6 0 -1.470788 -0.663399 -0.251662 12 6 0 -1.445194 0.717539 -0.254688 13 1 0 -2.006860 -1.206836 0.517064 14 1 0 -1.322698 -1.220748 -1.168585 15 1 0 -1.277560 1.266705 -1.173992 16 1 0 -1.960570 1.283986 0.511669 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3973768 3.8599307 2.4507292 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 144.0013592523 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: "\\icnas4.cc.ic.ac.uk\mp3214\3rdyearcomp\Exercise 1\TSFINAL.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 -0.000136 -0.000580 -0.008916 Ang= -1.02 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) = 0.112870261134 A.U. after 13 cycles NFock= 12 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 0.000167113 -0.000008167 0.000412170 2 6 -0.000456137 0.000025394 0.000171079 3 6 0.000112663 0.000185092 -0.000263260 4 6 0.000449055 0.000153255 0.000302335 5 1 0.000015191 -0.000004403 0.000036835 6 1 -0.000047874 0.000029935 -0.000123209 7 1 0.000033555 0.000044336 -0.000124941 8 1 -0.000024838 -0.000032074 -0.000017871 9 1 -0.000057860 -0.000181864 -0.000321983 10 1 -0.000044827 -0.000161957 -0.000125430 11 6 -0.000015131 -0.000202515 -0.000338690 12 6 -0.000420312 -0.000269074 -0.000596209 13 1 -0.000012898 0.000184829 0.000020988 14 1 0.000061294 0.000097074 0.000092060 15 1 0.000215373 -0.000169503 0.000594347 16 1 0.000025631 0.000309642 0.000281779 ------------------------------------------------------------------- Cartesian Forces: Max 0.000596209 RMS 0.000228882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000439833 RMS 0.000098980 Search for a saddle point. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06027 0.00285 0.00628 0.00867 0.01016 Eigenvalues --- 0.01468 0.01487 0.01664 0.01711 0.01720 Eigenvalues --- 0.01823 0.02139 0.02325 0.02446 0.03088 Eigenvalues --- 0.03634 0.03741 0.03952 0.04245 0.04669 Eigenvalues --- 0.05908 0.06521 0.07027 0.07822 0.08217 Eigenvalues --- 0.08606 0.09055 0.10395 0.20149 0.21600 Eigenvalues --- 0.22058 0.23156 0.24504 0.25653 0.26928 Eigenvalues --- 0.27199 0.27552 0.27975 0.32990 0.56590 Eigenvalues --- 0.66809 0.73057 Eigenvectors required to have negative eigenvalues: R4 D35 D39 D43 R14 1 -0.50492 0.21883 0.21362 -0.20035 -0.19846 D49 D52 D60 D4 D62 1 0.18140 -0.18064 0.17705 -0.16566 -0.15800 RFO step: Lambda0=9.165773212D-07 Lambda=-1.23212997D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00211254 RMS(Int)= 0.00000334 Iteration 2 RMS(Cart)= 0.00000255 RMS(Int)= 0.00000154 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60670 0.00018 0.00000 0.00111 0.00111 2.60781 R2 2.04469 0.00001 0.00000 0.00019 0.00019 2.04487 R3 2.05112 0.00012 0.00000 0.00040 0.00040 2.05152 R4 3.99121 0.00020 0.00000 -0.00138 -0.00139 3.98982 R5 2.66800 -0.00044 0.00000 -0.00260 -0.00260 2.66540 R6 2.05915 -0.00001 0.00000 0.00010 0.00010 2.05925 R7 5.21614 0.00003 0.00000 -0.00308 -0.00308 5.21306 R8 2.60663 -0.00014 0.00000 0.00113 0.00114 2.60777 R9 2.05940 0.00001 0.00000 -0.00009 -0.00009 2.05931 R10 5.23003 -0.00020 0.00000 -0.00931 -0.00932 5.22071 R11 2.04399 0.00003 0.00000 0.00054 0.00054 2.04453 R12 2.05097 0.00009 0.00000 0.00044 0.00044 2.05141 R13 4.30456 -0.00013 0.00000 -0.00950 -0.00950 4.29505 R14 4.29405 0.00008 0.00000 -0.00872 -0.00872 4.28533 R15 2.61005 0.00011 0.00000 0.00121 0.00121 2.61126 R16 2.04723 -0.00014 0.00000 -0.00100 -0.00100 2.04623 R17 2.04695 0.00005 0.00000 -0.00032 -0.00032 2.04663 R18 2.04824 -0.00033 0.00000 -0.00121 -0.00121 2.04704 R19 2.04735 -0.00031 0.00000 -0.00093 -0.00093 2.04642 A1 2.11113 -0.00004 0.00000 -0.00178 -0.00178 2.10935 A2 2.12379 0.00010 0.00000 0.00238 0.00238 2.12617 A3 1.74725 -0.00004 0.00000 0.00035 0.00035 1.74760 A4 1.97887 -0.00002 0.00000 -0.00038 -0.00038 1.97849 A5 1.77918 0.00002 0.00000 0.00173 0.00173 1.78091 A6 1.52697 -0.00005 0.00000 -0.00242 -0.00242 1.52455 A7 2.10725 0.00002 0.00000 -0.00015 -0.00015 2.10709 A8 2.09710 0.00001 0.00000 -0.00069 -0.00069 2.09640 A9 1.03717 0.00003 0.00000 -0.00120 -0.00120 1.03597 A10 2.06516 -0.00004 0.00000 0.00043 0.00043 2.06559 A11 1.77001 0.00001 0.00000 -0.00059 -0.00060 1.76942 A12 1.75604 -0.00005 0.00000 -0.00064 -0.00064 1.75541 A13 2.10879 -0.00010 0.00000 -0.00182 -0.00182 2.10697 A14 2.06424 0.00002 0.00000 0.00150 0.00150 2.06574 A15 1.76339 0.00007 0.00000 0.00155 0.00155 1.76494 A16 2.09621 0.00009 0.00000 0.00016 0.00015 2.09636 A17 1.04002 -0.00007 0.00000 -0.00052 -0.00052 1.03950 A18 1.75887 -0.00001 0.00000 -0.00256 -0.00256 1.75632 A19 2.11206 -0.00011 0.00000 -0.00149 -0.00149 2.11057 A20 2.12277 0.00028 0.00000 0.00317 0.00317 2.12594 A21 1.98054 -0.00014 0.00000 -0.00204 -0.00204 1.97851 A22 1.42276 0.00002 0.00000 -0.00118 -0.00118 1.42158 A23 1.41971 0.00000 0.00000 0.00306 0.00306 1.42277 A24 1.91940 -0.00004 0.00000 0.00004 0.00004 1.91944 A25 1.56307 0.00000 0.00000 -0.00001 -0.00001 1.56306 A26 1.57391 -0.00006 0.00000 -0.00244 -0.00244 1.57148 A27 2.10862 0.00004 0.00000 0.00048 0.00048 2.10910 A28 2.10606 0.00003 0.00000 0.00012 0.00012 2.10618 A29 1.99347 -0.00004 0.00000 0.00037 0.00036 1.99384 A30 2.10749 -0.00004 0.00000 -0.00044 -0.00044 2.10706 A31 2.10875 0.00016 0.00000 0.00091 0.00091 2.10966 A32 1.99174 -0.00006 0.00000 0.00022 0.00022 1.99196 A33 1.38716 0.00005 0.00000 0.00127 0.00127 1.38843 A34 1.33346 0.00008 0.00000 0.00154 0.00154 1.33499 A35 1.33118 0.00019 0.00000 0.00196 0.00197 1.33315 A36 1.38698 0.00002 0.00000 0.00019 0.00019 1.38717 D1 2.97172 0.00000 0.00000 -0.00057 -0.00057 2.97115 D2 0.01006 0.00003 0.00000 0.00207 0.00206 0.01212 D3 1.48490 -0.00002 0.00000 0.00090 0.00090 1.48579 D4 -0.58739 0.00009 0.00000 -0.00006 -0.00006 -0.58745 D5 2.73413 0.00013 0.00000 0.00258 0.00258 2.73671 D6 -2.07422 0.00007 0.00000 0.00141 0.00141 -2.07280 D7 1.04120 0.00003 0.00000 -0.00222 -0.00222 1.03898 D8 -1.92047 0.00006 0.00000 0.00042 0.00042 -1.92005 D9 -0.44563 0.00001 0.00000 -0.00075 -0.00075 -0.44638 D10 2.14658 -0.00011 0.00000 -0.00161 -0.00161 2.14497 D11 -1.38355 -0.00003 0.00000 -0.00150 -0.00151 -1.38505 D12 0.39539 -0.00004 0.00000 -0.00068 -0.00068 0.39471 D13 -0.90618 -0.00006 0.00000 0.00214 0.00213 -0.90405 D14 -3.05010 -0.00009 0.00000 0.00160 0.00160 -3.04850 D15 1.23962 -0.00006 0.00000 0.00122 0.00122 1.24084 D16 -3.08567 0.00000 0.00000 0.00331 0.00330 -3.08237 D17 1.05360 -0.00004 0.00000 0.00277 0.00277 1.05637 D18 -0.93987 0.00000 0.00000 0.00239 0.00239 -0.93748 D19 1.21876 0.00004 0.00000 0.00413 0.00413 1.22289 D20 -0.92516 0.00000 0.00000 0.00360 0.00360 -0.92156 D21 -2.91862 0.00004 0.00000 0.00322 0.00322 -2.91540 D22 -0.00202 0.00004 0.00000 0.00116 0.00116 -0.00086 D23 -2.96512 0.00002 0.00000 0.00220 0.00220 -2.96292 D24 -1.06735 0.00006 0.00000 0.00069 0.00069 -1.06666 D25 2.96287 0.00001 0.00000 -0.00154 -0.00155 2.96133 D26 -0.00024 -0.00001 0.00000 -0.00051 -0.00051 -0.00074 D27 1.89753 0.00003 0.00000 -0.00201 -0.00201 1.89552 D28 1.06393 0.00007 0.00000 -0.00056 -0.00057 1.06336 D29 -1.89918 0.00006 0.00000 0.00047 0.00047 -1.89871 D30 -0.00141 0.00010 0.00000 -0.00103 -0.00103 -0.00244 D31 1.01835 -0.00001 0.00000 0.00154 0.00154 1.01988 D32 -1.06032 -0.00002 0.00000 0.00126 0.00126 -1.05906 D33 3.09311 0.00003 0.00000 0.00123 0.00123 3.09434 D34 -2.96637 -0.00006 0.00000 -0.00258 -0.00258 -2.96895 D35 0.58779 -0.00012 0.00000 -0.00108 -0.00108 0.58671 D36 -0.00652 -0.00006 0.00000 -0.00350 -0.00350 -0.01002 D37 -2.73554 -0.00012 0.00000 -0.00200 -0.00200 -2.73754 D38 -1.48749 0.00005 0.00000 0.00031 0.00031 -1.48718 D39 2.06667 -0.00001 0.00000 0.00181 0.00181 2.06848 D40 1.06268 -0.00002 0.00000 0.00142 0.00142 1.06410 D41 -1.02122 0.00013 0.00000 0.00436 0.00435 -1.01687 D42 -3.09303 0.00002 0.00000 0.00267 0.00267 -3.09036 D43 -2.14002 -0.00009 0.00000 -0.00320 -0.00320 -2.14322 D44 1.38561 -0.00014 0.00000 -0.00181 -0.00181 1.38380 D45 0.87078 -0.00003 0.00000 0.00063 0.00063 0.87141 D46 -0.86798 -0.00002 0.00000 0.00217 0.00217 -0.86581 D47 1.79299 -0.00012 0.00000 -0.00342 -0.00342 1.78956 D48 -1.77937 0.00002 0.00000 -0.00148 -0.00148 -1.78085 D49 -2.71068 -0.00013 0.00000 -0.00316 -0.00316 -2.71384 D50 0.00015 0.00001 0.00000 -0.00122 -0.00122 -0.00107 D51 0.00101 -0.00004 0.00000 -0.00042 -0.00042 0.00059 D52 2.71184 0.00010 0.00000 0.00152 0.00152 2.71336 D53 0.39810 0.00001 0.00000 -0.00035 -0.00035 0.39775 D54 -1.57673 0.00005 0.00000 -0.00051 -0.00051 -1.57725 D55 1.96884 -0.00005 0.00000 -0.00303 -0.00303 1.96581 D56 -0.49913 -0.00002 0.00000 -0.00055 -0.00055 -0.49968 D57 1.48207 -0.00010 0.00000 -0.00204 -0.00205 1.48002 D58 -2.06286 0.00001 0.00000 0.00056 0.00056 -2.06230 D59 -1.48209 0.00016 0.00000 0.00115 0.00115 -1.48094 D60 2.06327 -0.00002 0.00000 -0.00084 -0.00084 2.06243 D61 1.57529 -0.00011 0.00000 -0.00260 -0.00260 1.57269 D62 -1.97039 0.00002 0.00000 -0.00095 -0.00095 -1.97134 Item Value Threshold Converged? Maximum Force 0.000440 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.006983 0.001800 NO RMS Displacement 0.002112 0.001200 NO Predicted change in Energy=-5.702133D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.709405 1.636452 0.523665 2 6 0 -1.421613 2.762656 0.882567 3 6 0 -2.832010 2.758086 0.869181 4 6 0 -3.529798 1.627564 0.495911 5 1 0 0.362389 1.679624 0.381065 6 1 0 -0.908485 3.714753 1.015495 7 1 0 -3.353892 3.706689 0.992986 8 1 0 -4.598449 1.662959 0.330749 9 1 0 -3.160441 0.629878 0.711861 10 1 0 -1.075721 0.636380 0.733975 11 6 0 -1.406084 1.370303 -1.451554 12 6 0 -2.787797 1.369014 -1.468622 13 1 0 -0.849264 0.443737 -1.514150 14 1 0 -0.850445 2.245070 -1.766192 15 1 0 -3.338050 2.242280 -1.797331 16 1 0 -3.341728 0.441708 -1.545914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379996 0.000000 3 C 2.425469 1.410468 0.000000 4 C 2.820544 2.425362 1.379971 0.000000 5 H 1.082101 2.146423 3.406689 3.894229 0.000000 6 H 2.144963 1.089706 2.153269 3.390812 2.481809 7 H 3.391085 2.153390 1.089741 2.144945 4.277171 8 H 3.893917 3.406776 2.146979 1.081918 4.961122 9 H 2.656349 2.757065 2.159140 1.085558 3.690763 10 H 1.085616 2.159346 2.757621 2.657370 1.811371 11 C 2.111324 2.717905 3.056962 2.892916 2.565477 12 C 2.891443 3.055615 2.719706 2.115845 3.666264 13 H 2.365337 3.383670 3.868819 3.553457 2.566585 14 H 2.373553 2.758632 3.336912 3.560527 2.530101 15 H 3.558627 3.335472 2.762683 2.381932 4.330733 16 H 3.555235 3.869258 3.384982 2.368686 4.355017 6 7 8 9 10 6 H 0.000000 7 H 2.445523 0.000000 8 H 4.277216 2.482804 0.000000 9 H 3.831443 3.095678 1.811179 0.000000 10 H 3.095740 3.831964 3.691351 2.084848 0.000000 11 C 3.439533 3.902362 3.667895 2.882077 2.329017 12 C 3.899377 3.441614 2.569553 2.332314 2.884335 13 H 4.135476 4.817235 4.352763 3.214237 2.267699 14 H 3.146605 4.002080 4.334000 3.753089 2.981521 15 H 3.997869 3.151288 2.540264 2.987880 3.755603 16 H 4.816048 4.135972 2.567619 2.272844 3.220338 11 12 13 14 15 11 C 0.000000 12 C 1.381819 0.000000 13 H 1.082817 2.148516 0.000000 14 H 1.083027 2.146941 1.818880 0.000000 15 H 2.147650 1.083246 3.083668 2.487802 0.000000 16 H 2.148933 1.082917 2.492668 3.083364 1.818044 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 0.367823 -1.412490 0.507664 2 6 0 1.256242 -0.713809 -0.284133 3 6 0 1.267384 0.696615 -0.283136 4 6 0 0.389377 1.407970 0.508947 5 1 0 0.247199 -2.482019 0.395862 6 1 0 1.840131 -1.235351 -1.042109 7 1 0 1.859984 1.210091 -1.039907 8 1 0 0.283297 2.478971 0.398257 9 1 0 0.068598 1.041652 1.479177 10 1 0 0.054015 -1.043145 1.479091 11 6 0 -1.461279 -0.681229 -0.252157 12 6 0 -1.452182 0.700555 -0.255922 13 1 0 -1.990510 -1.230805 0.516200 14 1 0 -1.303949 -1.237302 -1.168115 15 1 0 -1.288161 1.250442 -1.174695 16 1 0 -1.974795 1.261801 0.508662 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4021548 3.8645547 2.4540831 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 144.0433986665 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: "\\icnas4.cc.ic.ac.uk\mp3214\3rdyearcomp\Exercise 1\TSFINAL.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.000324 0.000494 -0.006430 Ang= -0.74 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) = 0.112863461491 A.U. after 13 cycles NFock= 12 Conv=0.37D-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 0.000150881 -0.000217265 -0.000221155 2 6 0.000016478 0.000117451 0.000018141 3 6 -0.000162057 0.000015734 -0.000161314 4 6 0.000025281 -0.000134033 -0.000429399 5 1 0.000002534 -0.000074172 0.000019679 6 1 0.000009409 0.000000322 0.000018546 7 1 0.000005926 -0.000004738 -0.000003981 8 1 -0.000010950 -0.000014283 0.000028058 9 1 0.000020442 0.000071753 0.000062318 10 1 -0.000033217 0.000079879 0.000160014 11 6 0.000273935 0.000076549 0.000409667 12 6 -0.000491576 -0.000089383 0.000354521 13 1 0.000046716 -0.000047899 -0.000190944 14 1 0.000041690 0.000131406 -0.000183027 15 1 0.000081995 0.000082445 0.000160657 16 1 0.000022513 0.000006235 -0.000041781 ------------------------------------------------------------------- Cartesian Forces: Max 0.000491576 RMS 0.000157979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000328006 RMS 0.000067187 Search for a saddle point. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06531 0.00349 0.00623 0.00932 0.00981 Eigenvalues --- 0.01475 0.01551 0.01575 0.01710 0.01746 Eigenvalues --- 0.01859 0.02121 0.02328 0.02438 0.03076 Eigenvalues --- 0.03634 0.03776 0.03960 0.04235 0.04668 Eigenvalues --- 0.05617 0.06503 0.07020 0.07834 0.08238 Eigenvalues --- 0.08627 0.09061 0.10571 0.20118 0.21616 Eigenvalues --- 0.22056 0.23169 0.24506 0.25666 0.26921 Eigenvalues --- 0.27198 0.27551 0.27974 0.33014 0.56595 Eigenvalues --- 0.66796 0.73063 Eigenvectors required to have negative eigenvalues: R4 R14 R13 D39 D43 1 -0.46623 -0.26672 -0.22862 0.22578 -0.22445 D35 D62 D52 D60 D4 1 0.20979 -0.17727 -0.17188 0.16982 -0.15707 RFO step: Lambda0=1.973517539D-06 Lambda=-4.77877762D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00130721 RMS(Int)= 0.00000164 Iteration 2 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000066 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60781 0.00018 0.00000 -0.00032 -0.00032 2.60749 R2 2.04487 0.00000 0.00000 -0.00018 -0.00018 2.04469 R3 2.05152 -0.00005 0.00000 -0.00015 -0.00015 2.05137 R4 3.98982 -0.00010 0.00000 0.00322 0.00322 3.99304 R5 2.66540 0.00018 0.00000 0.00113 0.00113 2.66653 R6 2.05925 0.00001 0.00000 -0.00002 -0.00002 2.05923 R7 5.21306 -0.00002 0.00000 -0.00373 -0.00373 5.20933 R8 2.60777 0.00011 0.00000 -0.00034 -0.00034 2.60743 R9 2.05931 -0.00001 0.00000 -0.00011 -0.00011 2.05920 R10 5.22071 -0.00029 0.00000 -0.00910 -0.00910 5.21161 R11 2.04453 0.00001 0.00000 -0.00003 -0.00003 2.04450 R12 2.05141 -0.00004 0.00000 -0.00026 -0.00026 2.05114 R13 4.29505 -0.00014 0.00000 0.00187 0.00187 4.29693 R14 4.28533 0.00006 0.00000 0.00298 0.00298 4.28831 R15 2.61126 0.00033 0.00000 -0.00013 -0.00013 2.61113 R16 2.04623 0.00007 0.00000 -0.00017 -0.00017 2.04606 R17 2.04663 0.00015 0.00000 0.00056 0.00056 2.04719 R18 2.04704 0.00001 0.00000 0.00046 0.00046 2.04750 R19 2.04642 -0.00001 0.00000 -0.00054 -0.00054 2.04587 A1 2.10935 0.00005 0.00000 0.00127 0.00127 2.11062 A2 2.12617 -0.00004 0.00000 -0.00002 -0.00002 2.12614 A3 1.74760 -0.00008 0.00000 -0.00217 -0.00217 1.74543 A4 1.97849 -0.00001 0.00000 -0.00036 -0.00036 1.97814 A5 1.78091 0.00004 0.00000 0.00031 0.00031 1.78122 A6 1.52455 0.00005 0.00000 -0.00042 -0.00042 1.52413 A7 2.10709 0.00000 0.00000 0.00031 0.00031 2.10741 A8 2.09640 0.00001 0.00000 0.00024 0.00024 2.09664 A9 1.03597 0.00004 0.00000 0.00176 0.00176 1.03773 A10 2.06559 -0.00001 0.00000 -0.00045 -0.00045 2.06514 A11 1.76942 -0.00003 0.00000 -0.00012 -0.00012 1.76930 A12 1.75541 -0.00001 0.00000 -0.00086 -0.00086 1.75454 A13 2.10697 0.00000 0.00000 -0.00009 -0.00009 2.10688 A14 2.06574 -0.00002 0.00000 -0.00024 -0.00024 2.06550 A15 1.76494 0.00007 0.00000 0.00003 0.00003 1.76497 A16 2.09636 0.00001 0.00000 0.00035 0.00035 2.09672 A17 1.03950 -0.00005 0.00000 0.00182 0.00182 1.04132 A18 1.75632 -0.00002 0.00000 -0.00157 -0.00157 1.75475 A19 2.11057 0.00005 0.00000 0.00034 0.00034 2.11091 A20 2.12594 -0.00013 0.00000 -0.00052 -0.00052 2.12542 A21 1.97851 0.00004 0.00000 0.00023 0.00023 1.97873 A22 1.42158 -0.00010 0.00000 -0.00124 -0.00124 1.42034 A23 1.42277 -0.00004 0.00000 0.00027 0.00027 1.42304 A24 1.91944 0.00001 0.00000 -0.00008 -0.00008 1.91936 A25 1.56306 0.00001 0.00000 0.00020 0.00020 1.56326 A26 1.57148 0.00005 0.00000 -0.00097 -0.00097 1.57051 A27 2.10910 -0.00002 0.00000 0.00023 0.00023 2.10933 A28 2.10618 0.00000 0.00000 0.00022 0.00022 2.10640 A29 1.99384 -0.00001 0.00000 -0.00012 -0.00012 1.99371 A30 2.10706 -0.00004 0.00000 -0.00148 -0.00148 2.10558 A31 2.10966 -0.00004 0.00000 0.00070 0.00070 2.11036 A32 1.99196 0.00005 0.00000 0.00112 0.00112 1.99308 A33 1.38843 -0.00004 0.00000 -0.00031 -0.00031 1.38812 A34 1.33499 -0.00007 0.00000 0.00079 0.00079 1.33578 A35 1.33315 -0.00001 0.00000 0.00229 0.00229 1.33544 A36 1.38717 -0.00008 0.00000 -0.00125 -0.00125 1.38592 D1 2.97115 -0.00002 0.00000 0.00025 0.00024 2.97139 D2 0.01212 -0.00002 0.00000 -0.00036 -0.00036 0.01177 D3 1.48579 -0.00001 0.00000 -0.00053 -0.00053 1.48526 D4 -0.58745 -0.00004 0.00000 0.00274 0.00274 -0.58471 D5 2.73671 -0.00003 0.00000 0.00214 0.00214 2.73885 D6 -2.07280 -0.00003 0.00000 0.00196 0.00196 -2.07084 D7 1.03898 -0.00004 0.00000 0.00086 0.00086 1.03984 D8 -1.92005 -0.00003 0.00000 0.00026 0.00026 -1.91979 D9 -0.44638 -0.00003 0.00000 0.00008 0.00008 -0.44630 D10 2.14497 -0.00004 0.00000 -0.00294 -0.00294 2.14203 D11 -1.38505 -0.00005 0.00000 -0.00026 -0.00026 -1.38531 D12 0.39471 0.00002 0.00000 -0.00012 -0.00012 0.39459 D13 -0.90405 -0.00002 0.00000 -0.00017 -0.00017 -0.90422 D14 -3.04850 0.00000 0.00000 -0.00049 -0.00049 -3.04898 D15 1.24084 0.00001 0.00000 -0.00037 -0.00037 1.24047 D16 -3.08237 -0.00006 0.00000 -0.00084 -0.00084 -3.08320 D17 1.05637 -0.00004 0.00000 -0.00115 -0.00115 1.05522 D18 -0.93748 -0.00003 0.00000 -0.00103 -0.00103 -0.93851 D19 1.22289 -0.00006 0.00000 -0.00040 -0.00040 1.22250 D20 -0.92156 -0.00004 0.00000 -0.00071 -0.00071 -0.92227 D21 -2.91540 -0.00003 0.00000 -0.00059 -0.00059 -2.91600 D22 -0.00086 -0.00002 0.00000 -0.00060 -0.00060 -0.00146 D23 -2.96292 -0.00001 0.00000 -0.00079 -0.00079 -2.96371 D24 -1.06666 0.00000 0.00000 -0.00275 -0.00275 -1.06941 D25 2.96133 -0.00002 0.00000 0.00006 0.00006 2.96138 D26 -0.00074 -0.00002 0.00000 -0.00013 -0.00013 -0.00087 D27 1.89552 0.00000 0.00000 -0.00209 -0.00209 1.89343 D28 1.06336 0.00001 0.00000 0.00135 0.00135 1.06471 D29 -1.89871 0.00002 0.00000 0.00117 0.00117 -1.89754 D30 -0.00244 0.00003 0.00000 -0.00080 -0.00080 -0.00324 D31 1.01988 -0.00001 0.00000 0.00090 0.00090 1.02078 D32 -1.05906 -0.00003 0.00000 0.00064 0.00064 -1.05842 D33 3.09434 -0.00001 0.00000 0.00148 0.00147 3.09581 D34 -2.96895 -0.00004 0.00000 -0.00191 -0.00191 -2.97086 D35 0.58671 0.00006 0.00000 -0.00211 -0.00211 0.58460 D36 -0.01002 -0.00005 0.00000 -0.00178 -0.00178 -0.01180 D37 -2.73754 0.00005 0.00000 -0.00199 -0.00199 -2.73953 D38 -1.48718 0.00001 0.00000 -0.00064 -0.00064 -1.48782 D39 2.06848 0.00012 0.00000 -0.00084 -0.00084 2.06764 D40 1.06410 0.00002 0.00000 0.00164 0.00164 1.06574 D41 -1.01687 0.00005 0.00000 0.00194 0.00194 -1.01493 D42 -3.09036 0.00002 0.00000 0.00084 0.00084 -3.08952 D43 -2.14322 -0.00010 0.00000 0.00064 0.00064 -2.14258 D44 1.38380 -0.00002 0.00000 0.00040 0.00040 1.38420 D45 0.87141 0.00002 0.00000 0.00227 0.00227 0.87368 D46 -0.86581 -0.00001 0.00000 -0.00076 -0.00076 -0.86657 D47 1.78956 0.00006 0.00000 -0.00273 -0.00273 1.78683 D48 -1.78085 -0.00002 0.00000 -0.00152 -0.00152 -1.78237 D49 -2.71384 0.00007 0.00000 -0.00242 -0.00242 -2.71626 D50 -0.00107 -0.00002 0.00000 -0.00121 -0.00121 -0.00228 D51 0.00059 -0.00002 0.00000 -0.00156 -0.00156 -0.00097 D52 2.71336 -0.00010 0.00000 -0.00035 -0.00035 2.71301 D53 0.39775 0.00000 0.00000 -0.00008 -0.00008 0.39767 D54 -1.57725 -0.00001 0.00000 -0.00017 -0.00017 -1.57742 D55 1.96581 0.00006 0.00000 -0.00106 -0.00105 1.96476 D56 -0.49968 -0.00006 0.00000 -0.00036 -0.00036 -0.50004 D57 1.48002 -0.00001 0.00000 -0.00102 -0.00102 1.47900 D58 -2.06230 -0.00009 0.00000 -0.00014 -0.00014 -2.06244 D59 -1.48094 0.00000 0.00000 0.00088 0.00088 -1.48006 D60 2.06243 0.00010 0.00000 -0.00021 -0.00021 2.06221 D61 1.57269 0.00003 0.00000 -0.00011 -0.00011 1.57258 D62 -1.97134 -0.00007 0.00000 0.00043 0.00043 -1.97091 Item Value Threshold Converged? Maximum Force 0.000328 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.005132 0.001800 NO RMS Displacement 0.001307 0.001200 NO Predicted change in Energy=-1.402445D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.708706 1.636197 0.525047 2 6 0 -1.421481 2.762631 0.881439 3 6 0 -2.832473 2.757777 0.867737 4 6 0 -3.529770 1.626698 0.495897 5 1 0 0.363063 1.678204 0.382633 6 1 0 -0.908999 3.715222 1.013251 7 1 0 -3.354300 3.706505 0.990304 8 1 0 -4.598647 1.660824 0.332043 9 1 0 -3.158852 0.629740 0.711831 10 1 0 -1.075789 0.636411 0.734982 11 6 0 -1.406521 1.370312 -1.451626 12 6 0 -2.788173 1.369479 -1.468246 13 1 0 -0.849858 0.443794 -1.514791 14 1 0 -0.850350 2.245438 -1.765349 15 1 0 -3.337018 2.244811 -1.794615 16 1 0 -3.342921 0.443108 -1.546844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379825 0.000000 3 C 2.426059 1.411067 0.000000 4 C 2.821231 2.425669 1.379793 0.000000 5 H 1.082005 2.146948 3.407676 3.894822 0.000000 6 H 2.144949 1.089698 2.153515 3.390875 2.482995 7 H 3.391432 2.153727 1.089684 2.144953 4.278091 8 H 3.894805 3.407375 2.147009 1.081902 4.961999 9 H 2.655383 2.756166 2.158558 1.085419 3.689381 10 H 1.085539 2.159112 2.757491 2.657039 1.811016 11 C 2.113026 2.716978 3.055788 2.892537 2.567243 12 C 2.892843 3.054462 2.717748 2.115181 3.667609 13 H 2.367000 3.383146 3.868038 3.553035 2.568105 14 H 2.374269 2.756659 3.335333 3.560248 2.531394 15 H 3.557987 3.331469 2.757865 2.380266 4.330365 16 H 3.557426 3.868938 3.383557 2.368247 4.356910 6 7 8 9 10 6 H 0.000000 7 H 2.445425 0.000000 8 H 4.277628 2.483247 0.000000 9 H 3.830521 3.095518 1.811184 0.000000 10 H 3.095857 3.831746 3.690842 2.083202 0.000000 11 C 3.438277 3.900598 3.668180 2.880912 2.330075 12 C 3.897644 3.438991 2.569775 2.331813 2.885110 13 H 4.134820 4.815913 4.352629 3.213078 2.269278 14 H 3.143934 3.999764 4.334808 3.751810 2.981853 15 H 3.992681 3.145254 2.540753 2.987050 3.754860 16 H 4.815059 4.133644 2.567080 2.273835 3.222419 11 12 13 14 15 11 C 0.000000 12 C 1.381752 0.000000 13 H 1.082728 2.148517 0.000000 14 H 1.083325 2.147261 1.818984 0.000000 15 H 2.146907 1.083492 3.083493 2.486840 0.000000 16 H 2.149050 1.082630 2.493269 3.083674 1.818670 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 0.373783 -1.412117 0.508222 2 6 0 1.257740 -0.709718 -0.284982 3 6 0 1.263763 0.701336 -0.283622 4 6 0 0.384412 1.409094 0.509883 5 1 0 0.256297 -2.481993 0.397324 6 1 0 1.842585 -1.228499 -1.044103 7 1 0 1.853562 1.216900 -1.041080 8 1 0 0.275241 2.479969 0.401167 9 1 0 0.065281 1.039951 1.479431 10 1 0 0.058668 -1.043240 1.479318 11 6 0 -1.458935 -0.685666 -0.252235 12 6 0 -1.453838 0.696071 -0.255901 13 1 0 -1.986717 -1.236992 0.515740 14 1 0 -1.298873 -1.241577 -1.168170 15 1 0 -1.288704 1.245232 -1.175198 16 1 0 -1.978896 1.256251 0.507381 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3994313 3.8665937 2.4549816 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 144.0471130005 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: "\\icnas4.cc.ic.ac.uk\mp3214\3rdyearcomp\Exercise 1\TSFINAL.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000111 -0.000084 -0.001690 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) = 0.112861773178 A.U. after 13 cycles NFock= 12 Conv=0.46D-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 0.000005353 -0.000055508 -0.000053575 2 6 -0.000097248 0.000033606 0.000072929 3 6 0.000095987 -0.000006579 -0.000093668 4 6 0.000029744 0.000013425 -0.000121768 5 1 0.000002819 -0.000000880 0.000026279 6 1 0.000011211 -0.000007139 0.000004467 7 1 0.000008467 -0.000000024 -0.000001970 8 1 -0.000007371 -0.000007606 -0.000012825 9 1 0.000005745 -0.000047789 0.000068612 10 1 -0.000049214 0.000036938 0.000134527 11 6 0.000123115 0.000046210 0.000082965 12 6 -0.000138909 0.000176038 0.000070749 13 1 0.000064783 -0.000054738 -0.000140110 14 1 -0.000049736 0.000002671 -0.000100373 15 1 0.000027131 -0.000057022 0.000100223 16 1 -0.000031879 -0.000071602 -0.000036463 ------------------------------------------------------------------- Cartesian Forces: Max 0.000176038 RMS 0.000068665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000101455 RMS 0.000027631 Search for a saddle point. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06658 0.00371 0.00631 0.00677 0.00968 Eigenvalues --- 0.01513 0.01561 0.01580 0.01719 0.01763 Eigenvalues --- 0.01898 0.02125 0.02331 0.02437 0.03075 Eigenvalues --- 0.03639 0.03775 0.03978 0.04235 0.04664 Eigenvalues --- 0.05332 0.06527 0.07012 0.07854 0.08233 Eigenvalues --- 0.08645 0.09049 0.10669 0.20123 0.21641 Eigenvalues --- 0.22066 0.23182 0.24517 0.25697 0.26921 Eigenvalues --- 0.27196 0.27552 0.27976 0.33068 0.56628 Eigenvalues --- 0.66796 0.73030 Eigenvectors required to have negative eigenvalues: R4 R14 R13 D39 D43 1 -0.49565 -0.25630 -0.21500 0.21412 -0.21037 D35 R10 D52 D60 D62 1 0.19797 -0.17361 -0.16825 0.16568 -0.15925 RFO step: Lambda0=1.019180029D-07 Lambda=-1.55715636D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00097794 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60749 0.00000 0.00000 -0.00012 -0.00012 2.60737 R2 2.04469 0.00000 0.00000 -0.00006 -0.00006 2.04464 R3 2.05137 -0.00001 0.00000 -0.00007 -0.00007 2.05130 R4 3.99304 0.00001 0.00000 0.00108 0.00108 3.99412 R5 2.66653 -0.00009 0.00000 -0.00020 -0.00020 2.66633 R6 2.05923 0.00000 0.00000 -0.00004 -0.00004 2.05919 R7 5.20933 0.00003 0.00000 -0.00120 -0.00120 5.20813 R8 2.60743 0.00004 0.00000 0.00006 0.00006 2.60749 R9 2.05920 0.00000 0.00000 0.00001 0.00001 2.05922 R10 5.21161 -0.00010 0.00000 -0.00597 -0.00597 5.20564 R11 2.04450 0.00001 0.00000 0.00003 0.00003 2.04453 R12 2.05114 0.00004 0.00000 0.00005 0.00005 2.05119 R13 4.29693 -0.00002 0.00000 0.00307 0.00307 4.29999 R14 4.28831 0.00010 0.00000 0.00461 0.00461 4.29292 R15 2.61113 0.00010 0.00000 0.00011 0.00011 2.61124 R16 2.04606 0.00006 0.00000 0.00008 0.00008 2.04614 R17 2.04719 -0.00001 0.00000 -0.00011 -0.00011 2.04708 R18 2.04750 -0.00008 0.00000 -0.00007 -0.00007 2.04743 R19 2.04587 0.00007 0.00000 0.00031 0.00031 2.04618 A1 2.11062 0.00000 0.00000 -0.00011 -0.00011 2.11051 A2 2.12614 -0.00002 0.00000 -0.00044 -0.00044 2.12571 A3 1.74543 -0.00001 0.00000 -0.00042 -0.00042 1.74501 A4 1.97814 0.00001 0.00000 0.00038 0.00038 1.97851 A5 1.78122 0.00001 0.00000 0.00056 0.00056 1.78178 A6 1.52413 0.00002 0.00000 0.00034 0.00034 1.52446 A7 2.10741 -0.00001 0.00000 -0.00057 -0.00057 2.10684 A8 2.09664 0.00000 0.00000 0.00008 0.00008 2.09672 A9 1.03773 0.00002 0.00000 0.00063 0.00063 1.03835 A10 2.06514 0.00001 0.00000 0.00040 0.00040 2.06554 A11 1.76930 -0.00002 0.00000 -0.00054 -0.00054 1.76876 A12 1.75454 0.00000 0.00000 -0.00076 -0.00076 1.75378 A13 2.10688 0.00002 0.00000 -0.00001 -0.00001 2.10687 A14 2.06550 -0.00002 0.00000 0.00006 0.00006 2.06556 A15 1.76497 0.00005 0.00000 0.00063 0.00063 1.76560 A16 2.09672 0.00000 0.00000 -0.00007 -0.00007 2.09665 A17 1.04132 -0.00002 0.00000 0.00118 0.00118 1.04250 A18 1.75475 -0.00002 0.00000 -0.00192 -0.00192 1.75282 A19 2.11091 0.00001 0.00000 0.00018 0.00018 2.11109 A20 2.12542 -0.00002 0.00000 0.00004 0.00004 2.12546 A21 1.97873 0.00000 0.00000 -0.00013 -0.00013 1.97861 A22 1.42034 -0.00005 0.00000 -0.00167 -0.00167 1.41867 A23 1.42304 -0.00001 0.00000 -0.00061 -0.00061 1.42243 A24 1.91936 -0.00002 0.00000 -0.00052 -0.00052 1.91884 A25 1.56326 0.00001 0.00000 0.00105 0.00105 1.56430 A26 1.57051 0.00003 0.00000 -0.00017 -0.00017 1.57033 A27 2.10933 0.00001 0.00000 0.00054 0.00054 2.10987 A28 2.10640 -0.00001 0.00000 -0.00065 -0.00065 2.10575 A29 1.99371 0.00000 0.00000 -0.00002 -0.00002 1.99370 A30 2.10558 0.00002 0.00000 0.00001 0.00001 2.10559 A31 2.11036 -0.00003 0.00000 0.00004 0.00004 2.11040 A32 1.99308 0.00000 0.00000 0.00024 0.00024 1.99332 A33 1.38812 -0.00003 0.00000 -0.00131 -0.00131 1.38681 A34 1.33578 -0.00002 0.00000 0.00057 0.00057 1.33635 A35 1.33544 -0.00001 0.00000 0.00142 0.00142 1.33686 A36 1.38592 -0.00001 0.00000 -0.00055 -0.00055 1.38537 D1 2.97139 0.00001 0.00000 0.00065 0.00065 2.97204 D2 0.01177 0.00001 0.00000 0.00125 0.00125 0.01301 D3 1.48526 0.00002 0.00000 0.00059 0.00059 1.48585 D4 -0.58471 -0.00001 0.00000 0.00025 0.00025 -0.58445 D5 2.73885 -0.00001 0.00000 0.00085 0.00085 2.73970 D6 -2.07084 0.00000 0.00000 0.00020 0.00020 -2.07064 D7 1.03984 0.00000 0.00000 0.00030 0.00030 1.04014 D8 -1.91979 0.00000 0.00000 0.00090 0.00090 -1.91889 D9 -0.44630 0.00001 0.00000 0.00024 0.00024 -0.44605 D10 2.14203 0.00001 0.00000 -0.00028 -0.00028 2.14175 D11 -1.38531 -0.00001 0.00000 -0.00073 -0.00073 -1.38605 D12 0.39459 0.00001 0.00000 0.00004 0.00004 0.39463 D13 -0.90422 0.00000 0.00000 -0.00002 -0.00002 -0.90424 D14 -3.04898 -0.00001 0.00000 -0.00095 -0.00095 -3.04993 D15 1.24047 -0.00001 0.00000 -0.00092 -0.00092 1.23955 D16 -3.08320 0.00000 0.00000 0.00005 0.00005 -3.08315 D17 1.05522 -0.00001 0.00000 -0.00087 -0.00087 1.05435 D18 -0.93851 -0.00001 0.00000 -0.00085 -0.00085 -0.93936 D19 1.22250 -0.00002 0.00000 -0.00043 -0.00043 1.22207 D20 -0.92227 -0.00002 0.00000 -0.00135 -0.00135 -0.92362 D21 -2.91600 -0.00002 0.00000 -0.00133 -0.00133 -2.91733 D22 -0.00146 0.00000 0.00000 0.00071 0.00071 -0.00075 D23 -2.96371 0.00000 0.00000 0.00085 0.00085 -2.96286 D24 -1.06941 0.00000 0.00000 -0.00103 -0.00103 -1.07044 D25 2.96138 0.00000 0.00000 0.00009 0.00009 2.96147 D26 -0.00087 0.00000 0.00000 0.00023 0.00023 -0.00064 D27 1.89343 0.00000 0.00000 -0.00165 -0.00165 1.89178 D28 1.06471 0.00001 0.00000 0.00119 0.00119 1.06590 D29 -1.89754 0.00000 0.00000 0.00133 0.00133 -1.89620 D30 -0.00324 0.00001 0.00000 -0.00055 -0.00055 -0.00379 D31 1.02078 -0.00001 0.00000 -0.00040 -0.00040 1.02038 D32 -1.05842 -0.00001 0.00000 0.00002 0.00002 -1.05840 D33 3.09581 -0.00001 0.00000 0.00005 0.00005 3.09586 D34 -2.97086 -0.00002 0.00000 -0.00062 -0.00062 -2.97147 D35 0.58460 0.00001 0.00000 -0.00085 -0.00085 0.58375 D36 -0.01180 -0.00001 0.00000 -0.00075 -0.00075 -0.01255 D37 -2.73953 0.00002 0.00000 -0.00098 -0.00098 -2.74051 D38 -1.48782 0.00002 0.00000 0.00100 0.00100 -1.48682 D39 2.06764 0.00005 0.00000 0.00076 0.00076 2.06840 D40 1.06574 0.00000 0.00000 0.00051 0.00051 1.06625 D41 -1.01493 0.00000 0.00000 0.00100 0.00100 -1.01393 D42 -3.08952 -0.00001 0.00000 0.00012 0.00012 -3.08940 D43 -2.14258 -0.00004 0.00000 0.00002 0.00002 -2.14256 D44 1.38420 -0.00002 0.00000 -0.00026 -0.00026 1.38395 D45 0.87368 -0.00003 0.00000 0.00084 0.00084 0.87453 D46 -0.86657 -0.00001 0.00000 -0.00068 -0.00068 -0.86725 D47 1.78683 0.00001 0.00000 -0.00198 -0.00198 1.78485 D48 -1.78237 -0.00001 0.00000 -0.00113 -0.00113 -1.78350 D49 -2.71626 0.00001 0.00000 -0.00074 -0.00074 -2.71700 D50 -0.00228 -0.00001 0.00000 0.00011 0.00011 -0.00217 D51 -0.00097 -0.00001 0.00000 -0.00108 -0.00108 -0.00205 D52 2.71301 -0.00003 0.00000 -0.00023 -0.00023 2.71278 D53 0.39767 0.00000 0.00000 0.00007 0.00007 0.39774 D54 -1.57742 0.00002 0.00000 -0.00012 -0.00012 -1.57754 D55 1.96476 0.00004 0.00000 0.00035 0.00035 1.96511 D56 -0.50004 0.00000 0.00000 0.00011 0.00011 -0.49993 D57 1.47900 -0.00001 0.00000 -0.00079 -0.00079 1.47821 D58 -2.06244 -0.00003 0.00000 -0.00096 -0.00096 -2.06340 D59 -1.48006 0.00001 0.00000 0.00059 0.00059 -1.47947 D60 2.06221 0.00003 0.00000 -0.00017 -0.00017 2.06205 D61 1.57258 -0.00002 0.00000 -0.00021 -0.00021 1.57237 D62 -1.97091 -0.00003 0.00000 0.00054 0.00054 -1.97036 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.004623 0.001800 NO RMS Displacement 0.000978 0.001200 YES Predicted change in Energy=-7.276494D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.708937 1.636008 0.525586 2 6 0 -1.421423 2.762806 0.881157 3 6 0 -2.832301 2.757611 0.866858 4 6 0 -3.529182 1.625866 0.496146 5 1 0 0.362932 1.677587 0.384030 6 1 0 -0.908848 3.715448 1.012040 7 1 0 -3.354458 3.706366 0.987858 8 1 0 -4.598102 1.659215 0.332292 9 1 0 -3.157765 0.629223 0.712805 10 1 0 -1.076864 0.636668 0.735969 11 6 0 -1.406577 1.370246 -1.451777 12 6 0 -2.788290 1.370207 -1.468038 13 1 0 -0.849923 0.443758 -1.516135 14 1 0 -0.850625 2.245606 -1.765038 15 1 0 -3.336728 2.246426 -1.792586 16 1 0 -3.343701 0.444114 -1.547476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379761 0.000000 3 C 2.425517 1.410960 0.000000 4 C 2.820417 2.425596 1.379825 0.000000 5 H 1.081975 2.146802 3.407211 3.894072 0.000000 6 H 2.144918 1.089675 2.153649 3.390966 2.482882 7 H 3.390997 2.153675 1.089691 2.144945 4.277797 8 H 3.894034 3.407411 2.147157 1.081919 4.961337 9 H 2.654322 2.755975 2.158632 1.085444 3.688152 10 H 1.085501 2.158765 2.756282 2.655163 1.811184 11 C 2.113597 2.716988 3.055083 2.892265 2.568230 12 C 2.892904 3.053911 2.716351 2.114781 3.668084 13 H 2.368536 3.384023 3.868125 3.553179 2.569820 14 H 2.374583 2.756022 3.334076 3.559733 2.532559 15 H 3.556939 3.329256 2.754705 2.379165 4.329979 16 H 3.558114 3.869075 3.382721 2.367980 4.357900 6 7 8 9 10 6 H 0.000000 7 H 2.445747 0.000000 8 H 4.277937 2.483393 0.000000 9 H 3.830399 3.095666 1.811144 0.000000 10 H 3.095696 3.830657 3.688858 2.081043 0.000000 11 C 3.437746 3.899168 3.667729 2.881178 2.330897 12 C 3.896568 3.436511 2.569072 2.332733 2.885257 13 H 4.135106 4.815318 4.352340 3.213830 2.271715 14 H 3.142608 3.997679 4.334308 3.751705 2.982432 15 H 3.989807 3.140479 2.539879 2.987366 3.753918 16 H 4.814692 4.131624 2.565837 2.275458 3.223313 11 12 13 14 15 11 C 0.000000 12 C 1.381809 0.000000 13 H 1.082768 2.148927 0.000000 14 H 1.083268 2.146877 1.818958 0.000000 15 H 2.146934 1.083455 3.083867 2.486256 0.000000 16 H 2.149262 1.082792 2.493975 3.083526 1.818916 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 0.377565 -1.410971 0.508594 2 6 0 1.259233 -0.706807 -0.285483 3 6 0 1.261289 0.704150 -0.284140 4 6 0 0.381058 1.409443 0.510637 5 1 0 0.263073 -2.481226 0.398523 6 1 0 1.844382 -1.224318 -1.045203 7 1 0 1.848432 1.221424 -1.042505 8 1 0 0.268994 2.480106 0.402603 9 1 0 0.063719 1.039061 1.480329 10 1 0 0.062369 -1.041981 1.479578 11 6 0 -1.457491 -0.688953 -0.252033 12 6 0 -1.454895 0.692847 -0.256217 13 1 0 -1.984888 -1.241473 0.515405 14 1 0 -1.295765 -1.244286 -1.167958 15 1 0 -1.289167 1.241950 -1.175399 16 1 0 -1.981710 1.252484 0.506483 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3995858 3.8673110 2.4560611 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 144.0539847202 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: "\\icnas4.cc.ic.ac.uk\mp3214\3rdyearcomp\Exercise 1\TSFINAL.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000009 -0.000071 -0.001165 Ang= -0.13 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) = 0.112860954975 A.U. after 11 cycles NFock= 10 Conv=0.54D-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 0.000087251 -0.000082306 -0.000035697 2 6 -0.000042925 0.000071497 0.000022507 3 6 -0.000056691 0.000031459 -0.000026711 4 6 0.000008005 0.000041588 -0.000133015 5 1 0.000005429 -0.000027970 -0.000016436 6 1 -0.000001634 0.000000315 0.000030347 7 1 0.000004353 -0.000003404 0.000023029 8 1 -0.000001972 0.000004959 0.000004748 9 1 0.000007335 -0.000038419 0.000056724 10 1 -0.000019823 -0.000010497 0.000091899 11 6 0.000046445 0.000054471 0.000061077 12 6 -0.000103617 0.000024937 0.000119771 13 1 0.000016976 -0.000017885 -0.000085002 14 1 0.000012560 0.000017324 -0.000092127 15 1 0.000024021 -0.000064606 0.000021657 16 1 0.000014288 -0.000001464 -0.000042771 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133015 RMS 0.000050504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109085 RMS 0.000020999 Search for a saddle point. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06731 0.00409 0.00598 0.00667 0.00986 Eigenvalues --- 0.01510 0.01540 0.01593 0.01706 0.01722 Eigenvalues --- 0.01862 0.02118 0.02331 0.02437 0.03071 Eigenvalues --- 0.03618 0.03794 0.03938 0.04216 0.04645 Eigenvalues --- 0.04903 0.06520 0.06995 0.07862 0.08213 Eigenvalues --- 0.08648 0.08999 0.10649 0.20110 0.21660 Eigenvalues --- 0.21992 0.23204 0.24489 0.25696 0.26921 Eigenvalues --- 0.27194 0.27552 0.27977 0.33025 0.56668 Eigenvalues --- 0.66787 0.72914 Eigenvectors required to have negative eigenvalues: R4 D39 D43 R14 R10 1 -0.48006 0.22633 -0.22130 -0.22062 -0.20528 D35 R13 D52 D60 D62 1 0.19758 -0.18738 -0.17899 0.16892 -0.16636 RFO step: Lambda0=5.747173690D-08 Lambda=-6.75900762D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00045942 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60737 0.00011 0.00000 0.00009 0.00009 2.60746 R2 2.04464 0.00001 0.00000 -0.00005 -0.00005 2.04459 R3 2.05130 0.00002 0.00000 0.00009 0.00009 2.05139 R4 3.99412 0.00000 0.00000 0.00069 0.00069 3.99481 R5 2.66633 0.00004 0.00000 0.00021 0.00021 2.66653 R6 2.05919 0.00000 0.00000 -0.00001 -0.00001 2.05917 R7 5.20813 0.00004 0.00000 -0.00028 -0.00028 5.20784 R8 2.60749 0.00001 0.00000 -0.00005 -0.00005 2.60744 R9 2.05922 0.00000 0.00000 -0.00004 -0.00004 2.05917 R10 5.20564 -0.00005 0.00000 -0.00174 -0.00174 5.20390 R11 2.04453 0.00000 0.00000 -0.00002 -0.00002 2.04451 R12 2.05119 0.00005 0.00000 0.00029 0.00029 2.05148 R13 4.29999 -0.00001 0.00000 0.00204 0.00204 4.30203 R14 4.29292 0.00005 0.00000 0.00404 0.00404 4.29696 R15 2.61124 0.00006 0.00000 -0.00002 -0.00002 2.61122 R16 2.04614 0.00003 0.00000 0.00002 0.00002 2.04616 R17 2.04708 0.00003 0.00000 0.00018 0.00018 2.04726 R18 2.04743 -0.00004 0.00000 -0.00017 -0.00017 2.04727 R19 2.04618 -0.00001 0.00000 -0.00013 -0.00013 2.04605 A1 2.11051 0.00002 0.00000 0.00055 0.00055 2.11106 A2 2.12571 -0.00001 0.00000 -0.00035 -0.00035 2.12536 A3 1.74501 -0.00003 0.00000 -0.00041 -0.00041 1.74460 A4 1.97851 -0.00001 0.00000 -0.00012 -0.00012 1.97840 A5 1.78178 0.00001 0.00000 -0.00051 -0.00051 1.78127 A6 1.52446 0.00002 0.00000 0.00068 0.00068 1.52515 A7 2.10684 0.00001 0.00000 0.00008 0.00008 2.10692 A8 2.09672 0.00000 0.00000 0.00008 0.00008 2.09680 A9 1.03835 0.00001 0.00000 0.00058 0.00058 1.03894 A10 2.06554 -0.00001 0.00000 -0.00013 -0.00013 2.06540 A11 1.76876 -0.00001 0.00000 0.00003 0.00003 1.76879 A12 1.75378 0.00001 0.00000 -0.00037 -0.00037 1.75341 A13 2.10687 0.00000 0.00000 -0.00019 -0.00019 2.10668 A14 2.06556 0.00000 0.00000 0.00003 0.00003 2.06559 A15 1.76560 0.00001 0.00000 -0.00007 -0.00007 1.76553 A16 2.09665 0.00000 0.00000 0.00015 0.00015 2.09680 A17 1.04250 -0.00003 0.00000 -0.00006 -0.00006 1.04244 A18 1.75282 0.00002 0.00000 0.00007 0.00007 1.75290 A19 2.11109 0.00000 0.00000 0.00001 0.00001 2.11110 A20 2.12546 -0.00002 0.00000 -0.00017 -0.00017 2.12529 A21 1.97861 0.00001 0.00000 0.00004 0.00004 1.97865 A22 1.41867 -0.00002 0.00000 -0.00017 -0.00017 1.41851 A23 1.42243 -0.00002 0.00000 -0.00098 -0.00098 1.42145 A24 1.91884 0.00000 0.00000 -0.00038 -0.00038 1.91846 A25 1.56430 0.00000 0.00000 0.00060 0.00060 1.56491 A26 1.57033 0.00002 0.00000 0.00032 0.00032 1.57065 A27 2.10987 -0.00001 0.00000 -0.00001 -0.00001 2.10986 A28 2.10575 0.00000 0.00000 0.00010 0.00011 2.10586 A29 1.99370 0.00000 0.00000 -0.00032 -0.00032 1.99337 A30 2.10559 0.00000 0.00000 -0.00032 -0.00032 2.10526 A31 2.11040 -0.00001 0.00000 0.00021 0.00021 2.11061 A32 1.99332 0.00000 0.00000 0.00000 0.00000 1.99332 A33 1.38681 0.00000 0.00000 -0.00086 -0.00086 1.38595 A34 1.33635 -0.00002 0.00000 0.00003 0.00003 1.33638 A35 1.33686 0.00001 0.00000 0.00083 0.00083 1.33769 A36 1.38537 -0.00002 0.00000 -0.00078 -0.00078 1.38459 D1 2.97204 -0.00002 0.00000 -0.00012 -0.00012 2.97193 D2 0.01301 -0.00002 0.00000 -0.00030 -0.00030 0.01271 D3 1.48585 -0.00001 0.00000 -0.00048 -0.00048 1.48537 D4 -0.58445 -0.00001 0.00000 0.00009 0.00009 -0.58436 D5 2.73970 -0.00001 0.00000 -0.00010 -0.00010 2.73961 D6 -2.07064 -0.00001 0.00000 -0.00027 -0.00027 -2.07091 D7 1.04014 -0.00001 0.00000 0.00057 0.00057 1.04071 D8 -1.91889 -0.00001 0.00000 0.00039 0.00039 -1.91850 D9 -0.44605 0.00000 0.00000 0.00021 0.00021 -0.44584 D10 2.14175 -0.00002 0.00000 0.00000 0.00000 2.14175 D11 -1.38605 -0.00001 0.00000 0.00034 0.00034 -1.38570 D12 0.39463 0.00000 0.00000 0.00008 0.00008 0.39471 D13 -0.90424 -0.00001 0.00000 -0.00087 -0.00087 -0.90511 D14 -3.04993 0.00000 0.00000 -0.00103 -0.00103 -3.05096 D15 1.23955 0.00000 0.00000 -0.00071 -0.00071 1.23884 D16 -3.08315 -0.00002 0.00000 -0.00112 -0.00112 -3.08427 D17 1.05435 -0.00001 0.00000 -0.00128 -0.00128 1.05306 D18 -0.93936 -0.00001 0.00000 -0.00096 -0.00096 -0.94032 D19 1.22207 -0.00002 0.00000 -0.00113 -0.00113 1.22094 D20 -0.92362 -0.00001 0.00000 -0.00129 -0.00129 -0.92491 D21 -2.91733 -0.00001 0.00000 -0.00096 -0.00096 -2.91829 D22 -0.00075 -0.00001 0.00000 -0.00030 -0.00030 -0.00105 D23 -2.96286 -0.00001 0.00000 -0.00027 -0.00027 -2.96312 D24 -1.07044 0.00002 0.00000 -0.00021 -0.00021 -1.07065 D25 2.96147 -0.00001 0.00000 -0.00009 -0.00009 2.96138 D26 -0.00064 0.00000 0.00000 -0.00006 -0.00006 -0.00070 D27 1.89178 0.00002 0.00000 0.00000 0.00000 1.89178 D28 1.06590 -0.00001 0.00000 0.00039 0.00039 1.06629 D29 -1.89620 0.00000 0.00000 0.00042 0.00042 -1.89578 D30 -0.00379 0.00002 0.00000 0.00048 0.00048 -0.00331 D31 1.02038 0.00000 0.00000 -0.00048 -0.00048 1.01990 D32 -1.05840 -0.00001 0.00000 -0.00050 -0.00050 -1.05890 D33 3.09586 0.00000 0.00000 -0.00024 -0.00024 3.09562 D34 -2.97147 0.00000 0.00000 -0.00022 -0.00022 -2.97169 D35 0.58375 0.00003 0.00000 0.00013 0.00013 0.58389 D36 -0.01255 -0.00001 0.00000 -0.00027 -0.00027 -0.01282 D37 -2.74051 0.00002 0.00000 0.00008 0.00008 -2.74043 D38 -1.48682 -0.00001 0.00000 -0.00023 -0.00023 -1.48705 D39 2.06840 0.00002 0.00000 0.00012 0.00012 2.06853 D40 1.06625 -0.00001 0.00000 -0.00036 -0.00036 1.06588 D41 -1.01393 -0.00001 0.00000 -0.00019 -0.00019 -1.01412 D42 -3.08940 0.00000 0.00000 -0.00033 -0.00033 -3.08973 D43 -2.14256 -0.00003 0.00000 0.00007 0.00007 -2.14249 D44 1.38395 0.00000 0.00000 0.00040 0.00040 1.38434 D45 0.87453 -0.00001 0.00000 -0.00001 -0.00001 0.87451 D46 -0.86725 0.00000 0.00000 -0.00065 -0.00065 -0.86790 D47 1.78485 0.00003 0.00000 -0.00026 -0.00026 1.78459 D48 -1.78350 0.00000 0.00000 -0.00060 -0.00060 -1.78410 D49 -2.71700 0.00003 0.00000 0.00024 0.00024 -2.71676 D50 -0.00217 -0.00001 0.00000 -0.00010 -0.00010 -0.00227 D51 -0.00205 0.00000 0.00000 -0.00046 -0.00046 -0.00251 D52 2.71278 -0.00003 0.00000 -0.00079 -0.00079 2.71199 D53 0.39774 0.00000 0.00000 0.00011 0.00011 0.39785 D54 -1.57754 0.00000 0.00000 0.00017 0.00017 -1.57737 D55 1.96511 0.00002 0.00000 0.00074 0.00074 1.96585 D56 -0.49993 -0.00002 0.00000 0.00005 0.00005 -0.49988 D57 1.47821 -0.00001 0.00000 -0.00017 -0.00017 1.47804 D58 -2.06340 -0.00003 0.00000 -0.00076 -0.00076 -2.06416 D59 -1.47947 -0.00001 0.00000 0.00032 0.00032 -1.47916 D60 2.06205 0.00003 0.00000 0.00058 0.00058 2.06262 D61 1.57237 0.00002 0.00000 0.00095 0.00095 1.57332 D62 -1.97036 -0.00001 0.00000 0.00056 0.00056 -1.96981 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.002267 0.001800 NO RMS Displacement 0.000459 0.001200 YES Predicted change in Energy=-3.092067D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.709022 1.635767 0.525920 2 6 0 -1.421454 2.762813 0.880989 3 6 0 -2.832442 2.757815 0.866746 4 6 0 -3.529257 1.626000 0.496216 5 1 0 0.362812 1.676657 0.384098 6 1 0 -0.908870 3.715479 1.011610 7 1 0 -3.354476 3.706633 0.987573 8 1 0 -4.598194 1.659228 0.332532 9 1 0 -3.157656 0.629343 0.713269 10 1 0 -1.077377 0.636654 0.736869 11 6 0 -1.406445 1.370476 -1.451970 12 6 0 -2.788154 1.369875 -1.467861 13 1 0 -0.849425 0.444265 -1.517335 14 1 0 -0.850788 2.246157 -1.765186 15 1 0 -3.336693 2.246185 -1.791694 16 1 0 -3.343353 0.443806 -1.548085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379806 0.000000 3 C 2.425709 1.411069 0.000000 4 C 2.820408 2.425536 1.379800 0.000000 5 H 1.081950 2.147147 3.407565 3.894013 0.000000 6 H 2.145003 1.089668 2.153656 3.390867 2.483494 7 H 3.391170 2.153771 1.089667 2.144997 4.278226 8 H 3.894048 3.407402 2.147128 1.081908 4.961305 9 H 2.654016 2.755763 2.158637 1.085599 3.687672 10 H 1.085547 2.158637 2.756165 2.654889 1.811132 11 C 2.113960 2.716896 3.055261 2.892586 2.568105 12 C 2.892862 3.053726 2.716382 2.114813 3.667758 13 H 2.369448 3.384500 3.868942 3.554206 2.569777 14 H 2.375256 2.755873 3.334038 3.559877 2.533096 15 H 3.556487 3.328405 2.753786 2.378286 4.329523 16 H 3.558366 3.869353 3.383353 2.368821 4.357627 6 7 8 9 10 6 H 0.000000 7 H 2.445740 0.000000 8 H 4.277900 2.483502 0.000000 9 H 3.830181 3.095754 1.811290 0.000000 10 H 3.095649 3.830509 3.688536 2.080426 0.000000 11 C 3.437419 3.899208 3.668118 2.881715 2.331908 12 C 3.896325 3.436614 2.569317 2.332863 2.885343 13 H 4.135207 4.815899 4.353322 3.215242 2.273854 14 H 3.142114 3.997390 4.334508 3.752129 2.983642 15 H 3.988943 3.139674 2.539339 2.986817 3.753496 16 H 4.814830 4.132278 2.566826 2.276538 3.223795 11 12 13 14 15 11 C 0.000000 12 C 1.381800 0.000000 13 H 1.082779 2.148923 0.000000 14 H 1.083363 2.147011 1.818859 0.000000 15 H 2.146657 1.083367 3.083617 2.486046 0.000000 16 H 2.149318 1.082721 2.494117 3.083582 1.818780 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 0.375451 -1.411510 0.508941 2 6 0 1.257935 -0.708809 -0.285602 3 6 0 1.262419 0.702252 -0.284381 4 6 0 0.383457 1.408885 0.510567 5 1 0 0.258655 -2.481537 0.399318 6 1 0 1.842026 -1.227258 -1.045487 7 1 0 1.850268 1.218467 -1.042886 8 1 0 0.273206 2.479746 0.402739 9 1 0 0.065860 1.038814 1.480466 10 1 0 0.061470 -1.041607 1.480022 11 6 0 -1.458668 -0.686733 -0.252329 12 6 0 -1.453803 0.695054 -0.255823 13 1 0 -1.987685 -1.238765 0.514360 14 1 0 -1.297643 -1.242020 -1.168519 15 1 0 -1.286532 1.243993 -1.174719 16 1 0 -1.980377 1.255329 0.506474 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992965 3.8669877 2.4560265 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 144.0513833914 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: "\\icnas4.cc.ic.ac.uk\mp3214\3rdyearcomp\Exercise 1\TSFINAL.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 -0.000025 0.000795 Ang= 0.09 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) = 0.112860594937 A.U. after 10 cycles NFock= 9 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 0.000010696 -0.000049917 -0.000041649 2 6 -0.000035755 0.000035933 0.000023817 3 6 0.000041739 0.000002360 -0.000039125 4 6 0.000021644 -0.000031968 -0.000066176 5 1 -0.000002141 0.000006662 0.000003272 6 1 0.000005963 -0.000003376 0.000021870 7 1 0.000004479 -0.000002036 0.000020383 8 1 0.000000029 -0.000002425 -0.000011016 9 1 -0.000020537 0.000020970 0.000021820 10 1 -0.000014978 -0.000002207 0.000043954 11 6 0.000057493 0.000029562 0.000036822 12 6 -0.000048464 0.000071190 0.000075311 13 1 0.000016015 -0.000011262 -0.000035654 14 1 -0.000021550 -0.000010113 -0.000040370 15 1 -0.000022157 -0.000026778 -0.000017316 16 1 0.000007524 -0.000026595 0.000004059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075311 RMS 0.000030970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039246 RMS 0.000012040 Search for a saddle point. Step number 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06848 0.00328 0.00581 0.00747 0.01038 Eigenvalues --- 0.01379 0.01529 0.01583 0.01678 0.01738 Eigenvalues --- 0.01854 0.02116 0.02320 0.02434 0.03051 Eigenvalues --- 0.03564 0.03785 0.03858 0.04170 0.04521 Eigenvalues --- 0.04710 0.06571 0.07009 0.07877 0.08203 Eigenvalues --- 0.08649 0.08971 0.10642 0.20117 0.21666 Eigenvalues --- 0.21933 0.23224 0.24466 0.25706 0.26920 Eigenvalues --- 0.27192 0.27553 0.27979 0.33037 0.56623 Eigenvalues --- 0.66760 0.72795 Eigenvectors required to have negative eigenvalues: R4 D39 D43 R10 D35 1 -0.46197 0.23819 -0.23091 -0.22512 0.20517 D52 D60 D62 D58 D49 1 -0.19944 0.18107 -0.16742 -0.16698 0.15477 RFO step: Lambda0=5.879339945D-08 Lambda=-3.41945431D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00052481 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60746 0.00002 0.00000 -0.00006 -0.00006 2.60739 R2 2.04459 0.00000 0.00000 -0.00005 -0.00005 2.04454 R3 2.05139 0.00001 0.00000 0.00009 0.00009 2.05147 R4 3.99481 -0.00001 0.00000 0.00093 0.00093 3.99574 R5 2.66653 -0.00002 0.00000 0.00003 0.00003 2.66656 R6 2.05917 0.00000 0.00000 -0.00002 -0.00002 2.05915 R7 5.20784 0.00001 0.00000 0.00016 0.00016 5.20800 R8 2.60744 0.00002 0.00000 -0.00004 -0.00004 2.60740 R9 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R10 5.20390 -0.00002 0.00000 0.00011 0.00011 5.20401 R11 2.04451 0.00000 0.00000 -0.00001 -0.00001 2.04450 R12 2.05148 -0.00002 0.00000 -0.00013 -0.00013 2.05135 R13 4.30203 -0.00003 0.00000 0.00137 0.00137 4.30340 R14 4.29696 0.00002 0.00000 0.00244 0.00244 4.29940 R15 2.61122 0.00004 0.00000 -0.00006 -0.00006 2.61116 R16 2.04616 0.00002 0.00000 0.00001 0.00001 2.04617 R17 2.04726 -0.00001 0.00000 -0.00006 -0.00006 2.04720 R18 2.04727 -0.00001 0.00000 -0.00004 -0.00004 2.04723 R19 2.04605 0.00002 0.00000 0.00017 0.00017 2.04622 A1 2.11106 0.00000 0.00000 -0.00002 -0.00002 2.11104 A2 2.12536 0.00000 0.00000 -0.00015 -0.00015 2.12520 A3 1.74460 -0.00001 0.00000 -0.00020 -0.00020 1.74441 A4 1.97840 0.00000 0.00000 0.00018 0.00018 1.97857 A5 1.78127 0.00001 0.00000 0.00001 0.00001 1.78128 A6 1.52515 0.00001 0.00000 0.00020 0.00020 1.52535 A7 2.10692 -0.00001 0.00000 -0.00017 -0.00017 2.10675 A8 2.09680 0.00000 0.00000 0.00011 0.00011 2.09691 A9 1.03894 0.00000 0.00000 0.00053 0.00053 1.03946 A10 2.06540 0.00000 0.00000 0.00010 0.00010 2.06550 A11 1.76879 -0.00001 0.00000 -0.00054 -0.00054 1.76825 A12 1.75341 0.00001 0.00000 0.00021 0.00021 1.75362 A13 2.10668 0.00001 0.00000 0.00004 0.00004 2.10672 A14 2.06559 -0.00001 0.00000 -0.00005 -0.00005 2.06553 A15 1.76553 0.00003 0.00000 0.00058 0.00058 1.76611 A16 2.09680 0.00000 0.00000 0.00006 0.00006 2.09686 A17 1.04244 -0.00002 0.00000 -0.00014 -0.00014 1.04230 A18 1.75290 0.00000 0.00000 -0.00018 -0.00018 1.75272 A19 2.11110 0.00001 0.00000 0.00015 0.00015 2.11125 A20 2.12529 -0.00002 0.00000 -0.00023 -0.00023 2.12507 A21 1.97865 0.00000 0.00000 0.00006 0.00006 1.97871 A22 1.41851 -0.00001 0.00000 -0.00030 -0.00030 1.41821 A23 1.42145 -0.00001 0.00000 -0.00061 -0.00061 1.42084 A24 1.91846 -0.00001 0.00000 -0.00036 -0.00036 1.91811 A25 1.56491 0.00000 0.00000 0.00009 0.00009 1.56500 A26 1.57065 0.00002 0.00000 0.00039 0.00039 1.57104 A27 2.10986 0.00000 0.00000 0.00022 0.00022 2.11008 A28 2.10586 0.00000 0.00000 -0.00003 -0.00003 2.10583 A29 1.99337 0.00000 0.00000 -0.00025 -0.00025 1.99312 A30 2.10526 0.00001 0.00000 0.00024 0.00024 2.10550 A31 2.11061 -0.00002 0.00000 -0.00020 -0.00020 2.11040 A32 1.99332 0.00000 0.00000 -0.00010 -0.00010 1.99322 A33 1.38595 0.00000 0.00000 -0.00047 -0.00047 1.38548 A34 1.33638 -0.00001 0.00000 0.00012 0.00012 1.33650 A35 1.33769 -0.00002 0.00000 -0.00011 -0.00011 1.33758 A36 1.38459 -0.00001 0.00000 0.00005 0.00005 1.38464 D1 2.97193 0.00000 0.00000 -0.00008 -0.00008 2.97184 D2 0.01271 -0.00001 0.00000 -0.00036 -0.00036 0.01235 D3 1.48537 0.00001 0.00000 0.00019 0.00019 1.48556 D4 -0.58436 -0.00001 0.00000 -0.00003 -0.00003 -0.58440 D5 2.73961 -0.00001 0.00000 -0.00031 -0.00031 2.73930 D6 -2.07091 0.00000 0.00000 0.00024 0.00024 -2.07067 D7 1.04071 -0.00001 0.00000 0.00005 0.00005 1.04077 D8 -1.91850 -0.00001 0.00000 -0.00022 -0.00022 -1.91872 D9 -0.44584 0.00000 0.00000 0.00033 0.00033 -0.44551 D10 2.14175 0.00000 0.00000 0.00010 0.00010 2.14185 D11 -1.38570 -0.00001 0.00000 0.00011 0.00011 -1.38559 D12 0.39471 0.00000 0.00000 0.00022 0.00022 0.39493 D13 -0.90511 -0.00001 0.00000 -0.00098 -0.00098 -0.90609 D14 -3.05096 0.00000 0.00000 -0.00118 -0.00118 -3.05214 D15 1.23884 0.00000 0.00000 -0.00092 -0.00092 1.23792 D16 -3.08427 0.00000 0.00000 -0.00088 -0.00088 -3.08516 D17 1.05306 0.00000 0.00000 -0.00109 -0.00109 1.05198 D18 -0.94032 0.00000 0.00000 -0.00083 -0.00083 -0.94115 D19 1.22094 -0.00001 0.00000 -0.00111 -0.00111 1.21983 D20 -0.92491 -0.00001 0.00000 -0.00131 -0.00131 -0.92622 D21 -2.91829 -0.00001 0.00000 -0.00105 -0.00105 -2.91935 D22 -0.00105 0.00000 0.00000 0.00059 0.00059 -0.00046 D23 -2.96312 -0.00001 0.00000 0.00029 0.00029 -2.96284 D24 -1.07065 0.00001 0.00000 0.00043 0.00043 -1.07023 D25 2.96138 0.00000 0.00000 0.00086 0.00086 2.96224 D26 -0.00070 0.00000 0.00000 0.00056 0.00056 -0.00014 D27 1.89178 0.00001 0.00000 0.00070 0.00070 1.89248 D28 1.06629 0.00000 0.00000 0.00091 0.00091 1.06720 D29 -1.89578 -0.00001 0.00000 0.00061 0.00061 -1.89517 D30 -0.00331 0.00000 0.00000 0.00075 0.00075 -0.00256 D31 1.01990 -0.00001 0.00000 -0.00068 -0.00068 1.01922 D32 -1.05890 0.00000 0.00000 -0.00074 -0.00074 -1.05964 D33 3.09562 -0.00001 0.00000 -0.00074 -0.00074 3.09488 D34 -2.97169 0.00000 0.00000 0.00013 0.00013 -2.97157 D35 0.58389 0.00001 0.00000 0.00013 0.00013 0.58402 D36 -0.01282 0.00000 0.00000 0.00042 0.00042 -0.01240 D37 -2.74043 0.00002 0.00000 0.00043 0.00043 -2.74000 D38 -1.48705 0.00001 0.00000 0.00078 0.00078 -1.48627 D39 2.06853 0.00003 0.00000 0.00079 0.00079 2.06932 D40 1.06588 -0.00001 0.00000 -0.00096 -0.00096 1.06493 D41 -1.01412 -0.00001 0.00000 -0.00069 -0.00069 -1.01481 D42 -3.08973 -0.00001 0.00000 -0.00088 -0.00088 -3.09061 D43 -2.14249 -0.00002 0.00000 0.00002 0.00002 -2.14247 D44 1.38434 0.00000 0.00000 0.00000 0.00000 1.38434 D45 0.87451 -0.00002 0.00000 -0.00069 -0.00069 0.87382 D46 -0.86790 0.00000 0.00000 -0.00100 -0.00100 -0.86889 D47 1.78459 0.00003 0.00000 0.00083 0.00083 1.78542 D48 -1.78410 0.00001 0.00000 0.00065 0.00065 -1.78345 D49 -2.71676 0.00002 0.00000 0.00081 0.00081 -2.71595 D50 -0.00227 0.00000 0.00000 0.00063 0.00063 -0.00164 D51 -0.00251 0.00001 0.00000 0.00059 0.00059 -0.00191 D52 2.71199 -0.00001 0.00000 0.00041 0.00041 2.71240 D53 0.39785 0.00000 0.00000 0.00024 0.00024 0.39809 D54 -1.57737 0.00001 0.00000 0.00054 0.00054 -1.57682 D55 1.96585 0.00002 0.00000 0.00071 0.00071 1.96655 D56 -0.49988 0.00000 0.00000 0.00020 0.00020 -0.49968 D57 1.47804 0.00000 0.00000 0.00002 0.00002 1.47806 D58 -2.06416 -0.00001 0.00000 -0.00008 -0.00008 -2.06424 D59 -1.47916 0.00000 0.00000 0.00003 0.00003 -1.47913 D60 2.06262 0.00002 0.00000 0.00023 0.00023 2.06285 D61 1.57332 0.00000 0.00000 0.00060 0.00060 1.57393 D62 -1.96981 -0.00001 0.00000 0.00051 0.00051 -1.96929 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001968 0.001800 NO RMS Displacement 0.000525 0.001200 YES Predicted change in Energy=-1.415739D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.709145 1.635495 0.526179 2 6 0 -1.421282 2.762725 0.881127 3 6 0 -2.832283 2.757963 0.866460 4 6 0 -3.529215 1.626118 0.496335 5 1 0 0.362703 1.676081 0.384559 6 1 0 -0.908490 3.715204 1.012209 7 1 0 -3.354144 3.706923 0.986915 8 1 0 -4.598077 1.659345 0.332173 9 1 0 -3.157772 0.629661 0.714225 10 1 0 -1.078015 0.636512 0.737086 11 6 0 -1.406482 1.370881 -1.452359 12 6 0 -2.788161 1.369649 -1.467844 13 1 0 -0.848844 0.445080 -1.518376 14 1 0 -0.851360 2.246906 -1.765459 15 1 0 -3.337408 2.245480 -1.791708 16 1 0 -3.342820 0.443130 -1.547830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379774 0.000000 3 C 2.425579 1.411084 0.000000 4 C 2.820243 2.425556 1.379776 0.000000 5 H 1.081925 2.147086 3.407438 3.893843 0.000000 6 H 2.145029 1.089658 2.153725 3.390960 2.483525 7 H 3.391033 2.153753 1.089667 2.145010 4.278096 8 H 3.893841 3.407466 2.147197 1.081905 4.961085 9 H 2.653834 2.755579 2.158422 1.085528 3.687468 10 H 1.085594 2.158556 2.755857 2.654367 1.811255 11 C 2.114454 2.717096 3.055132 2.892845 2.568546 12 C 2.892941 3.053961 2.716309 2.114931 3.667866 13 H 2.369981 3.384787 3.869225 3.555039 2.569897 14 H 2.376059 2.755957 3.333502 3.559775 2.534239 15 H 3.557028 3.329133 2.753843 2.378138 4.330263 16 H 3.558018 3.869452 3.383474 2.369138 4.357200 6 7 8 9 10 6 H 0.000000 7 H 2.445799 0.000000 8 H 4.278090 2.483673 0.000000 9 H 3.829966 3.095555 1.811267 0.000000 10 H 3.095606 3.830222 3.687950 2.079895 0.000000 11 C 3.437724 3.898787 3.667976 2.882796 2.332565 12 C 3.896851 3.436426 2.569004 2.333585 2.885101 13 H 4.135351 4.815873 4.353817 3.217099 2.275143 14 H 3.142387 3.996391 4.333956 3.752846 2.984540 15 H 3.990198 3.139561 2.538446 2.987112 3.753457 16 H 4.815208 4.132482 2.566955 2.277264 3.222978 11 12 13 14 15 11 C 0.000000 12 C 1.381767 0.000000 13 H 1.082786 2.149031 0.000000 14 H 1.083334 2.146940 1.818691 0.000000 15 H 2.146756 1.083347 3.083684 2.486187 0.000000 16 H 2.149242 1.082812 2.494151 3.083560 1.818782 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 0.376964 -1.411025 0.509224 2 6 0 1.258651 -0.707753 -0.285641 3 6 0 1.261544 0.703328 -0.284793 4 6 0 0.382358 1.409212 0.510531 5 1 0 0.261193 -2.481174 0.399949 6 1 0 1.843430 -1.225836 -1.045232 7 1 0 1.848542 1.219957 -1.043674 8 1 0 0.270658 2.479901 0.402514 9 1 0 0.066077 1.038954 1.480710 10 1 0 0.062803 -1.040938 1.480230 11 6 0 -1.458173 -0.688051 -0.252676 12 6 0 -1.454589 0.693709 -0.255377 13 1 0 -1.986923 -1.241222 0.513387 14 1 0 -1.296468 -1.242623 -1.169144 15 1 0 -1.288229 1.243546 -1.173877 16 1 0 -1.981617 1.252916 0.507519 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992783 3.8664338 2.4559857 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 144.0492127824 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: "\\icnas4.cc.ic.ac.uk\mp3214\3rdyearcomp\Exercise 1\TSFINAL.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000063 -0.000468 Ang= 0.05 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) = 0.112860427679 A.U. after 10 cycles NFock= 9 Conv=0.42D-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 0.000023516 -0.000040331 -0.000000265 2 6 -0.000009345 0.000009716 0.000021739 3 6 -0.000008576 0.000015521 -0.000009156 4 6 0.000004576 0.000021030 -0.000042529 5 1 0.000003233 -0.000004644 -0.000003690 6 1 0.000002475 0.000000729 0.000001903 7 1 0.000001445 -0.000000039 0.000009439 8 1 -0.000001479 0.000002900 0.000003529 9 1 -0.000006983 -0.000021501 -0.000015071 10 1 0.000000674 0.000013370 -0.000000851 11 6 0.000018296 0.000022089 0.000001602 12 6 -0.000024474 -0.000014556 0.000027408 13 1 0.000000150 -0.000007753 0.000004413 14 1 -0.000010538 0.000008576 -0.000014644 15 1 -0.000011489 -0.000014183 -0.000005544 16 1 0.000018519 0.000009075 0.000021717 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042529 RMS 0.000014944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032376 RMS 0.000007113 Search for a saddle point. Step number 18 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06952 0.00179 0.00633 0.00770 0.00937 Eigenvalues --- 0.01364 0.01533 0.01628 0.01678 0.01783 Eigenvalues --- 0.01895 0.02121 0.02311 0.02452 0.03032 Eigenvalues --- 0.03496 0.03781 0.03834 0.04142 0.04474 Eigenvalues --- 0.04699 0.06574 0.07011 0.07881 0.08206 Eigenvalues --- 0.08650 0.08975 0.10654 0.20113 0.21676 Eigenvalues --- 0.21926 0.23246 0.24463 0.25708 0.26919 Eigenvalues --- 0.27191 0.27553 0.27979 0.33030 0.56608 Eigenvalues --- 0.66759 0.72771 Eigenvectors required to have negative eigenvalues: R4 D39 D43 D35 D52 1 -0.43776 0.25552 -0.24609 0.21857 -0.20791 R10 D60 D62 D49 D58 1 -0.19202 0.18904 -0.17924 0.17018 -0.16703 RFO step: Lambda0=5.618454924D-09 Lambda=-2.12379495D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00068017 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60739 0.00003 0.00000 -0.00002 -0.00002 2.60738 R2 2.04454 0.00000 0.00000 -0.00001 -0.00001 2.04453 R3 2.05147 -0.00001 0.00000 -0.00006 -0.00006 2.05141 R4 3.99574 0.00000 0.00000 0.00003 0.00002 3.99576 R5 2.66656 0.00001 0.00000 0.00001 0.00001 2.66658 R6 2.05915 0.00000 0.00000 0.00001 0.00001 2.05916 R7 5.20800 0.00001 0.00000 -0.00072 -0.00072 5.20728 R8 2.60740 0.00000 0.00000 0.00000 0.00000 2.60740 R9 2.05917 0.00000 0.00000 -0.00001 -0.00001 2.05916 R10 5.20401 0.00000 0.00000 0.00115 0.00115 5.20516 R11 2.04450 0.00000 0.00000 0.00001 0.00001 2.04451 R12 2.05135 0.00002 0.00000 0.00018 0.00018 2.05153 R13 4.30340 -0.00003 0.00000 -0.00061 -0.00061 4.30280 R14 4.29940 0.00000 0.00000 0.00167 0.00167 4.30106 R15 2.61116 0.00002 0.00000 -0.00001 -0.00001 2.61115 R16 2.04617 0.00001 0.00000 0.00005 0.00005 2.04621 R17 2.04720 0.00000 0.00000 0.00010 0.00010 2.04731 R18 2.04723 0.00000 0.00000 -0.00005 -0.00005 2.04718 R19 2.04622 -0.00001 0.00000 -0.00010 -0.00010 2.04612 A1 2.11104 0.00000 0.00000 0.00015 0.00015 2.11119 A2 2.12520 0.00000 0.00000 -0.00022 -0.00022 2.12498 A3 1.74441 -0.00001 0.00000 -0.00021 -0.00021 1.74420 A4 1.97857 0.00000 0.00000 0.00006 0.00006 1.97863 A5 1.78128 0.00000 0.00000 -0.00017 -0.00017 1.78111 A6 1.52535 0.00000 0.00000 0.00040 0.00040 1.52575 A7 2.10675 0.00000 0.00000 0.00008 0.00008 2.10684 A8 2.09691 0.00000 0.00000 -0.00006 -0.00006 2.09685 A9 1.03946 0.00000 0.00000 0.00066 0.00066 1.04012 A10 2.06550 0.00000 0.00000 -0.00001 -0.00001 2.06549 A11 1.76825 -0.00001 0.00000 -0.00034 -0.00034 1.76790 A12 1.75362 0.00000 0.00000 -0.00024 -0.00024 1.75338 A13 2.10672 0.00000 0.00000 -0.00004 -0.00004 2.10668 A14 2.06553 0.00000 0.00000 0.00002 0.00002 2.06555 A15 1.76611 0.00001 0.00000 0.00029 0.00029 1.76640 A16 2.09686 0.00000 0.00000 0.00001 0.00001 2.09687 A17 1.04230 -0.00002 0.00000 -0.00079 -0.00079 1.04150 A18 1.75272 0.00001 0.00000 0.00038 0.00038 1.75311 A19 2.11125 0.00000 0.00000 -0.00010 -0.00010 2.11115 A20 2.12507 0.00000 0.00000 0.00011 0.00011 2.12517 A21 1.97871 0.00000 0.00000 -0.00008 -0.00008 1.97864 A22 1.41821 0.00000 0.00000 0.00078 0.00078 1.41899 A23 1.42084 0.00000 0.00000 -0.00089 -0.00089 1.41995 A24 1.91811 0.00000 0.00000 -0.00011 -0.00011 1.91800 A25 1.56500 -0.00001 0.00000 -0.00017 -0.00017 1.56483 A26 1.57104 0.00001 0.00000 0.00056 0.00056 1.57160 A27 2.11008 0.00000 0.00000 0.00002 0.00002 2.11011 A28 2.10583 0.00000 0.00000 -0.00012 -0.00012 2.10571 A29 1.99312 0.00000 0.00000 -0.00001 -0.00001 1.99311 A30 2.10550 0.00000 0.00000 0.00000 0.00000 2.10550 A31 2.11040 0.00000 0.00000 0.00003 0.00003 2.11043 A32 1.99322 0.00000 0.00000 -0.00007 -0.00007 1.99315 A33 1.38548 0.00000 0.00000 -0.00038 -0.00038 1.38510 A34 1.33650 0.00000 0.00000 0.00012 0.00012 1.33661 A35 1.33758 0.00000 0.00000 -0.00008 -0.00008 1.33750 A36 1.38464 0.00000 0.00000 0.00005 0.00005 1.38469 D1 2.97184 -0.00001 0.00000 -0.00006 -0.00006 2.97178 D2 0.01235 0.00000 0.00000 -0.00012 -0.00012 0.01223 D3 1.48556 0.00000 0.00000 0.00002 0.00002 1.48558 D4 -0.58440 -0.00001 0.00000 -0.00007 -0.00007 -0.58446 D5 2.73930 0.00000 0.00000 -0.00013 -0.00013 2.73917 D6 -2.07067 0.00000 0.00000 0.00002 0.00002 -2.07066 D7 1.04077 -0.00001 0.00000 0.00024 0.00024 1.04101 D8 -1.91872 0.00000 0.00000 0.00018 0.00018 -1.91855 D9 -0.44551 0.00000 0.00000 0.00032 0.00032 -0.44519 D10 2.14185 -0.00001 0.00000 0.00038 0.00038 2.14223 D11 -1.38559 0.00000 0.00000 0.00040 0.00040 -1.38519 D12 0.39493 0.00000 0.00000 0.00039 0.00039 0.39531 D13 -0.90609 -0.00001 0.00000 -0.00146 -0.00146 -0.90755 D14 -3.05214 0.00000 0.00000 -0.00139 -0.00139 -3.05353 D15 1.23792 0.00000 0.00000 -0.00138 -0.00138 1.23654 D16 -3.08516 -0.00001 0.00000 -0.00149 -0.00149 -3.08665 D17 1.05198 0.00000 0.00000 -0.00141 -0.00141 1.05057 D18 -0.94115 0.00000 0.00000 -0.00140 -0.00140 -0.94255 D19 1.21983 -0.00001 0.00000 -0.00162 -0.00162 1.21821 D20 -0.92622 0.00000 0.00000 -0.00155 -0.00155 -0.92777 D21 -2.91935 0.00000 0.00000 -0.00154 -0.00154 -2.92088 D22 -0.00046 0.00000 0.00000 -0.00004 -0.00004 -0.00051 D23 -2.96284 0.00000 0.00000 0.00006 0.00006 -2.96277 D24 -1.07023 0.00001 0.00000 0.00071 0.00072 -1.06951 D25 2.96224 -0.00001 0.00000 0.00001 0.00001 2.96225 D26 -0.00014 -0.00001 0.00000 0.00012 0.00012 -0.00002 D27 1.89248 0.00001 0.00000 0.00077 0.00077 1.89324 D28 1.06720 0.00000 0.00000 0.00052 0.00052 1.06772 D29 -1.89517 0.00000 0.00000 0.00063 0.00063 -1.89454 D30 -0.00256 0.00001 0.00000 0.00128 0.00128 -0.00128 D31 1.01922 0.00000 0.00000 -0.00115 -0.00115 1.01806 D32 -1.05964 -0.00001 0.00000 -0.00138 -0.00138 -1.06102 D33 3.09488 0.00000 0.00000 -0.00116 -0.00116 3.09372 D34 -2.97157 0.00000 0.00000 0.00011 0.00011 -2.97146 D35 0.58402 0.00001 0.00000 0.00033 0.00033 0.58435 D36 -0.01240 0.00000 0.00000 0.00000 0.00000 -0.01240 D37 -2.74000 0.00001 0.00000 0.00022 0.00022 -2.73978 D38 -1.48627 0.00000 0.00000 0.00000 0.00000 -1.48627 D39 2.06932 0.00001 0.00000 0.00023 0.00023 2.06955 D40 1.06493 -0.00001 0.00000 -0.00127 -0.00127 1.06366 D41 -1.01481 -0.00001 0.00000 -0.00114 -0.00114 -1.01595 D42 -3.09061 0.00000 0.00000 -0.00102 -0.00102 -3.09163 D43 -2.14247 -0.00001 0.00000 0.00016 0.00016 -2.14231 D44 1.38434 0.00000 0.00000 0.00038 0.00038 1.38473 D45 0.87382 -0.00001 0.00000 -0.00123 -0.00123 0.87259 D46 -0.86889 0.00000 0.00000 -0.00119 -0.00119 -0.87008 D47 1.78542 0.00001 0.00000 0.00113 0.00113 1.78655 D48 -1.78345 0.00000 0.00000 0.00100 0.00100 -1.78245 D49 -2.71595 0.00001 0.00000 0.00085 0.00085 -2.71510 D50 -0.00164 0.00000 0.00000 0.00072 0.00072 -0.00092 D51 -0.00191 0.00000 0.00000 0.00056 0.00056 -0.00136 D52 2.71240 -0.00001 0.00000 0.00043 0.00043 2.71283 D53 0.39809 0.00000 0.00000 0.00035 0.00035 0.39844 D54 -1.57682 0.00000 0.00000 0.00059 0.00059 -1.57624 D55 1.96655 0.00000 0.00000 0.00089 0.00089 1.96744 D56 -0.49968 -0.00001 0.00000 0.00018 0.00018 -0.49950 D57 1.47806 0.00000 0.00000 0.00038 0.00038 1.47845 D58 -2.06424 0.00000 0.00000 0.00012 0.00012 -2.06412 D59 -1.47913 0.00000 0.00000 0.00036 0.00036 -1.47877 D60 2.06285 0.00001 0.00000 0.00046 0.00046 2.06331 D61 1.57393 0.00001 0.00000 0.00089 0.00089 1.57481 D62 -1.96929 0.00000 0.00000 0.00078 0.00078 -1.96851 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002659 0.001800 NO RMS Displacement 0.000680 0.001200 YES Predicted change in Energy=-1.033845D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.709242 1.635129 0.526266 2 6 0 -1.421115 2.762509 0.881233 3 6 0 -2.832123 2.758211 0.866511 4 6 0 -3.529365 1.626606 0.496231 5 1 0 0.362612 1.675304 0.384625 6 1 0 -0.908025 3.714815 1.012446 7 1 0 -3.353688 3.707331 0.986941 8 1 0 -4.598198 1.660288 0.331948 9 1 0 -3.158431 0.629892 0.714272 10 1 0 -1.078528 0.636351 0.737237 11 6 0 -1.406412 1.371452 -1.452471 12 6 0 -2.788085 1.368892 -1.467742 13 1 0 -0.847855 0.446218 -1.519072 14 1 0 -0.852265 2.248196 -1.765478 15 1 0 -3.338207 2.244073 -1.791786 16 1 0 -3.341864 0.441887 -1.547469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379764 0.000000 3 C 2.425635 1.411092 0.000000 4 C 2.820296 2.425536 1.379777 0.000000 5 H 1.081918 2.147164 3.407526 3.893881 0.000000 6 H 2.144990 1.089663 2.153727 3.390947 2.483603 7 H 3.391067 2.153765 1.089661 2.145012 4.278178 8 H 3.893889 3.407414 2.147141 1.081910 4.961113 9 H 2.654124 2.755758 2.158564 1.085621 3.687722 10 H 1.085559 2.158390 2.755739 2.654296 1.811255 11 C 2.114467 2.716879 3.055066 2.893004 2.568403 12 C 2.892843 3.054253 2.716778 2.114971 3.667703 13 H 2.369837 3.384567 3.869578 3.556017 2.569036 14 H 2.376635 2.755574 3.332765 3.559293 2.535168 15 H 3.557476 3.330023 2.754451 2.377567 4.330858 16 H 3.557373 3.869517 3.384154 2.369689 4.356312 6 7 8 9 10 6 H 0.000000 7 H 2.445807 0.000000 8 H 4.278030 2.483587 0.000000 9 H 3.830142 3.095659 1.811303 0.000000 10 H 3.095441 3.830094 3.687924 2.080039 0.000000 11 C 3.437376 3.898583 3.668116 2.883445 2.332960 12 C 3.897347 3.437102 2.569106 2.333337 2.884638 13 H 4.134723 4.816031 4.354918 3.218745 2.276026 14 H 3.141806 3.995248 4.333226 3.753194 2.985435 15 H 3.991564 3.140491 2.537444 2.986339 3.753249 16 H 4.815475 4.133582 2.568090 2.276942 3.221861 11 12 13 14 15 11 C 0.000000 12 C 1.381760 0.000000 13 H 1.082810 2.149059 0.000000 14 H 1.083389 2.146910 1.818752 0.000000 15 H 2.146727 1.083319 3.083587 2.486085 0.000000 16 H 2.149207 1.082759 2.494174 3.083567 1.818675 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 0.376778 -1.410939 0.509528 2 6 0 1.258598 -0.707939 -0.285415 3 6 0 1.261735 0.703150 -0.284942 4 6 0 0.382554 1.409351 0.510108 5 1 0 0.260740 -2.481083 0.400555 6 1 0 1.843392 -1.226314 -1.044800 7 1 0 1.848824 1.219487 -1.043945 8 1 0 0.271025 2.480019 0.401674 9 1 0 0.066248 1.039577 1.480567 10 1 0 0.062778 -1.040459 1.480398 11 6 0 -1.458018 -0.688026 -0.253289 12 6 0 -1.454858 0.693730 -0.254682 13 1 0 -1.987038 -1.242118 0.511956 14 1 0 -1.295867 -1.241600 -1.170347 15 1 0 -1.288928 1.244475 -1.172684 16 1 0 -1.981908 1.252049 0.508774 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3993169 3.8662015 2.4558293 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 144.0478103846 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: "\\icnas4.cc.ic.ac.uk\mp3214\3rdyearcomp\Exercise 1\TSFINAL.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000010 0.000002 0.000027 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) = 0.112860304472 A.U. after 10 cycles NFock= 9 Conv=0.81D-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 0.000010577 -0.000039912 -0.000023315 2 6 -0.000010100 0.000041901 0.000033787 3 6 0.000014321 -0.000006317 -0.000033190 4 6 0.000003739 -0.000033092 -0.000019117 5 1 0.000002215 0.000002617 0.000003296 6 1 -0.000000384 0.000004603 -0.000000377 7 1 0.000001957 0.000000368 0.000010319 8 1 -0.000000547 -0.000002276 -0.000002426 9 1 -0.000012765 0.000028112 -0.000020584 10 1 0.000002247 -0.000013941 -0.000015769 11 6 0.000042174 0.000014176 -0.000000759 12 6 -0.000022562 0.000024196 0.000026491 13 1 -0.000004595 0.000003405 0.000015861 14 1 -0.000015838 -0.000014340 0.000006178 15 1 -0.000017921 0.000003128 -0.000014258 16 1 0.000007481 -0.000012626 0.000033865 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042174 RMS 0.000018547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035284 RMS 0.000008146 Search for a saddle point. Step number 19 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06993 0.00119 0.00612 0.00777 0.00829 Eigenvalues --- 0.01382 0.01534 0.01633 0.01680 0.01812 Eigenvalues --- 0.01941 0.02127 0.02301 0.02449 0.02993 Eigenvalues --- 0.03347 0.03748 0.03796 0.04103 0.04461 Eigenvalues --- 0.04698 0.06579 0.07038 0.07886 0.08209 Eigenvalues --- 0.08648 0.08975 0.10656 0.20126 0.21674 Eigenvalues --- 0.21934 0.23260 0.24462 0.25709 0.26918 Eigenvalues --- 0.27191 0.27553 0.27978 0.33034 0.56570 Eigenvalues --- 0.66757 0.72764 Eigenvectors required to have negative eigenvalues: R4 D39 D43 D35 D52 1 -0.42542 0.26503 -0.25037 0.22300 -0.20383 D60 R10 D49 D62 D58 1 0.19496 -0.19247 0.17693 -0.17453 -0.16410 RFO step: Lambda0=1.466006773D-08 Lambda=-2.17725006D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00087933 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60738 0.00004 0.00000 0.00006 0.00006 2.60743 R2 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 R3 2.05141 0.00001 0.00000 0.00010 0.00010 2.05151 R4 3.99576 -0.00001 0.00000 0.00026 0.00026 3.99602 R5 2.66658 0.00000 0.00000 0.00007 0.00007 2.66664 R6 2.05916 0.00000 0.00000 -0.00002 -0.00002 2.05914 R7 5.20728 0.00000 0.00000 -0.00084 -0.00084 5.20645 R8 2.60740 0.00001 0.00000 -0.00003 -0.00003 2.60738 R9 2.05916 0.00000 0.00000 0.00001 0.00001 2.05917 R10 5.20516 -0.00001 0.00000 0.00134 0.00134 5.20650 R11 2.04451 0.00000 0.00000 0.00001 0.00001 2.04452 R12 2.05153 -0.00003 0.00000 -0.00020 -0.00020 2.05133 R13 4.30280 -0.00003 0.00000 -0.00151 -0.00151 4.30129 R14 4.30106 -0.00002 0.00000 0.00023 0.00023 4.30130 R15 2.61115 0.00003 0.00000 -0.00003 -0.00003 2.61112 R16 2.04621 0.00000 0.00000 -0.00008 -0.00008 2.04613 R17 2.04731 -0.00001 0.00000 -0.00013 -0.00013 2.04718 R18 2.04718 0.00001 0.00000 0.00002 0.00002 2.04720 R19 2.04612 0.00001 0.00000 0.00013 0.00013 2.04624 A1 2.11119 0.00000 0.00000 0.00002 0.00002 2.11121 A2 2.12498 0.00000 0.00000 0.00019 0.00019 2.12518 A3 1.74420 -0.00001 0.00000 -0.00013 -0.00014 1.74406 A4 1.97863 0.00000 0.00000 -0.00011 -0.00011 1.97852 A5 1.78111 0.00000 0.00000 0.00010 0.00010 1.78120 A6 1.52575 0.00000 0.00000 -0.00020 -0.00021 1.52555 A7 2.10684 -0.00001 0.00000 -0.00018 -0.00018 2.10665 A8 2.09685 0.00001 0.00000 0.00008 0.00008 2.09693 A9 1.04012 0.00000 0.00000 0.00063 0.00063 1.04076 A10 2.06549 0.00000 0.00000 0.00008 0.00008 2.06557 A11 1.76790 -0.00001 0.00000 -0.00087 -0.00087 1.76703 A12 1.75338 0.00001 0.00000 0.00015 0.00015 1.75353 A13 2.10668 0.00001 0.00000 0.00013 0.00013 2.10680 A14 2.06555 0.00000 0.00000 -0.00007 -0.00007 2.06548 A15 1.76640 0.00002 0.00000 0.00088 0.00088 1.76728 A16 2.09687 0.00000 0.00000 0.00000 0.00000 2.09687 A17 1.04150 -0.00001 0.00000 -0.00066 -0.00066 1.04084 A18 1.75311 0.00000 0.00000 0.00007 0.00007 1.75317 A19 2.11115 0.00001 0.00000 0.00003 0.00003 2.11118 A20 2.12517 -0.00001 0.00000 -0.00008 -0.00008 2.12509 A21 1.97864 0.00000 0.00000 0.00004 0.00004 1.97867 A22 1.41899 0.00000 0.00000 0.00063 0.00063 1.41962 A23 1.41995 0.00000 0.00000 -0.00043 -0.00043 1.41952 A24 1.91800 0.00000 0.00000 -0.00027 -0.00027 1.91773 A25 1.56483 -0.00001 0.00000 -0.00043 -0.00043 1.56440 A26 1.57160 0.00001 0.00000 0.00042 0.00042 1.57202 A27 2.11011 0.00000 0.00000 0.00020 0.00020 2.11030 A28 2.10571 0.00000 0.00000 0.00000 0.00000 2.10571 A29 1.99311 0.00000 0.00000 -0.00008 -0.00008 1.99303 A30 2.10550 0.00001 0.00000 0.00018 0.00018 2.10568 A31 2.11043 -0.00001 0.00000 -0.00028 -0.00028 2.11015 A32 1.99315 0.00000 0.00000 0.00009 0.00009 1.99325 A33 1.38510 0.00001 0.00000 -0.00015 -0.00015 1.38495 A34 1.33661 0.00000 0.00000 0.00039 0.00039 1.33700 A35 1.33750 -0.00001 0.00000 -0.00060 -0.00060 1.33690 A36 1.38469 0.00000 0.00000 0.00061 0.00061 1.38529 D1 2.97178 -0.00001 0.00000 -0.00020 -0.00020 2.97158 D2 0.01223 0.00000 0.00000 -0.00012 -0.00012 0.01211 D3 1.48558 0.00000 0.00000 0.00042 0.00042 1.48601 D4 -0.58446 0.00000 0.00000 0.00006 0.00006 -0.58441 D5 2.73917 0.00000 0.00000 0.00014 0.00014 2.73931 D6 -2.07066 0.00000 0.00000 0.00068 0.00068 -2.06997 D7 1.04101 -0.00001 0.00000 -0.00023 -0.00023 1.04077 D8 -1.91855 0.00000 0.00000 -0.00015 -0.00015 -1.91870 D9 -0.44519 0.00000 0.00000 0.00039 0.00040 -0.44480 D10 2.14223 0.00000 0.00000 0.00019 0.00019 2.14242 D11 -1.38519 0.00000 0.00000 0.00045 0.00045 -1.38474 D12 0.39531 0.00000 0.00000 0.00046 0.00046 0.39577 D13 -0.90755 0.00000 0.00000 -0.00170 -0.00170 -0.90925 D14 -3.05353 0.00000 0.00000 -0.00167 -0.00167 -3.05520 D15 1.23654 0.00000 0.00000 -0.00158 -0.00158 1.23496 D16 -3.08665 0.00000 0.00000 -0.00170 -0.00170 -3.08835 D17 1.05057 0.00000 0.00000 -0.00167 -0.00167 1.04890 D18 -0.94255 0.00000 0.00000 -0.00159 -0.00159 -0.94413 D19 1.21821 0.00000 0.00000 -0.00155 -0.00155 1.21666 D20 -0.92777 0.00000 0.00000 -0.00152 -0.00152 -0.92928 D21 -2.92088 0.00000 0.00000 -0.00143 -0.00143 -2.92231 D22 -0.00051 0.00000 0.00000 0.00095 0.00095 0.00044 D23 -2.96277 0.00000 0.00000 0.00061 0.00061 -2.96216 D24 -1.06951 0.00000 0.00000 0.00123 0.00123 -1.06828 D25 2.96225 0.00000 0.00000 0.00086 0.00086 2.96311 D26 -0.00002 -0.00001 0.00000 0.00053 0.00053 0.00051 D27 1.89324 0.00000 0.00000 0.00115 0.00115 1.89439 D28 1.06772 0.00000 0.00000 0.00121 0.00121 1.06893 D29 -1.89454 -0.00001 0.00000 0.00088 0.00088 -1.89366 D30 -0.00128 0.00000 0.00000 0.00149 0.00149 0.00021 D31 1.01806 0.00000 0.00000 -0.00124 -0.00124 1.01682 D32 -1.06102 0.00000 0.00000 -0.00146 -0.00145 -1.06247 D33 3.09372 0.00000 0.00000 -0.00130 -0.00130 3.09242 D34 -2.97146 -0.00001 0.00000 -0.00018 -0.00018 -2.97164 D35 0.58435 0.00000 0.00000 -0.00016 -0.00016 0.58419 D36 -0.01240 0.00000 0.00000 0.00015 0.00015 -0.01225 D37 -2.73978 0.00001 0.00000 0.00017 0.00017 -2.73960 D38 -1.48627 0.00001 0.00000 0.00048 0.00048 -1.48579 D39 2.06955 0.00001 0.00000 0.00050 0.00050 2.07005 D40 1.06366 0.00000 0.00000 -0.00161 -0.00161 1.06204 D41 -1.01595 0.00000 0.00000 -0.00133 -0.00133 -1.01728 D42 -3.09163 0.00000 0.00000 -0.00136 -0.00136 -3.09299 D43 -2.14231 -0.00001 0.00000 0.00026 0.00026 -2.14204 D44 1.38473 0.00000 0.00000 0.00028 0.00028 1.38501 D45 0.87259 -0.00001 0.00000 -0.00149 -0.00149 0.87110 D46 -0.87008 0.00000 0.00000 -0.00146 -0.00146 -0.87154 D47 1.78655 0.00001 0.00000 0.00197 0.00197 1.78852 D48 -1.78245 0.00001 0.00000 0.00197 0.00197 -1.78047 D49 -2.71510 0.00001 0.00000 0.00133 0.00133 -2.71377 D50 -0.00092 0.00000 0.00000 0.00134 0.00134 0.00042 D51 -0.00136 0.00001 0.00000 0.00162 0.00162 0.00027 D52 2.71283 0.00000 0.00000 0.00163 0.00163 2.71446 D53 0.39844 0.00000 0.00000 0.00048 0.00048 0.39892 D54 -1.57624 0.00000 0.00000 0.00104 0.00104 -1.57520 D55 1.96744 0.00001 0.00000 0.00075 0.00075 1.96819 D56 -0.49950 -0.00001 0.00000 0.00024 0.00024 -0.49926 D57 1.47845 0.00000 0.00000 0.00019 0.00019 1.47863 D58 -2.06412 0.00000 0.00000 0.00052 0.00052 -2.06359 D59 -1.47877 0.00000 0.00000 0.00005 0.00005 -1.47873 D60 2.06331 0.00001 0.00000 0.00013 0.00013 2.06344 D61 1.57481 0.00000 0.00000 0.00073 0.00073 1.57555 D62 -1.96851 0.00000 0.00000 0.00077 0.00077 -1.96775 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.003040 0.001800 NO RMS Displacement 0.000879 0.001200 YES Predicted change in Energy=-1.015275D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.709385 1.634674 0.526348 2 6 0 -1.420829 2.762285 0.881560 3 6 0 -2.831866 2.758488 0.866173 4 6 0 -3.529486 1.627053 0.496131 5 1 0 0.362523 1.674376 0.384983 6 1 0 -0.907392 3.714306 1.013377 7 1 0 -3.353085 3.707850 0.986227 8 1 0 -4.598261 1.661101 0.331522 9 1 0 -3.159022 0.630393 0.714694 10 1 0 -1.079154 0.635859 0.736571 11 6 0 -1.406446 1.372229 -1.452736 12 6 0 -2.788106 1.368241 -1.467548 13 1 0 -0.846792 0.447749 -1.519857 14 1 0 -0.853354 2.249702 -1.765322 15 1 0 -3.339402 2.242464 -1.792216 16 1 0 -3.340738 0.440383 -1.546216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379795 0.000000 3 C 2.425565 1.411127 0.000000 4 C 2.820273 2.425643 1.379764 0.000000 5 H 1.081918 2.147202 3.407487 3.893883 0.000000 6 H 2.145058 1.089650 2.153801 3.391098 2.483723 7 H 3.390973 2.153756 1.089666 2.145001 4.278114 8 H 3.893843 3.407525 2.147152 1.081913 4.961090 9 H 2.654200 2.755744 2.158417 1.085516 3.687803 10 H 1.085612 2.158576 2.755785 2.654130 1.811232 11 C 2.114602 2.716873 3.054648 2.893150 2.568610 12 C 2.892696 3.054688 2.716791 2.114867 3.667704 13 H 2.369521 3.384288 3.869519 3.556939 2.568166 14 H 2.377128 2.755132 3.331387 3.558587 2.536370 15 H 3.558390 3.331699 2.755160 2.377266 4.332109 16 H 3.556104 3.869286 3.384107 2.369597 4.355045 6 7 8 9 10 6 H 0.000000 7 H 2.445852 0.000000 8 H 4.278212 2.483603 0.000000 9 H 3.830087 3.095503 1.811240 0.000000 10 H 3.095635 3.830173 3.687724 2.079990 0.000000 11 C 3.437454 3.897828 3.668066 2.884371 2.332901 12 C 3.898217 3.437148 2.568868 2.333277 2.883582 13 H 4.134168 4.815623 4.355841 3.220712 2.276147 14 H 3.141521 3.993228 4.332152 3.753498 2.985791 15 H 3.994039 3.141224 2.536331 2.985952 3.752954 16 H 4.815731 4.133976 2.568543 2.276145 3.219331 11 12 13 14 15 11 C 0.000000 12 C 1.381745 0.000000 13 H 1.082766 2.149126 0.000000 14 H 1.083319 2.146837 1.818608 0.000000 15 H 2.146829 1.083330 3.083551 2.486204 0.000000 16 H 2.149084 1.082825 2.494097 3.083622 1.818795 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 0.378353 -1.410346 0.509880 2 6 0 1.259626 -0.706644 -0.285102 3 6 0 1.260715 0.704482 -0.285296 4 6 0 0.380978 1.409926 0.509788 5 1 0 0.263622 -2.480678 0.401380 6 1 0 1.845419 -1.224604 -1.043983 7 1 0 1.846955 1.221247 -1.044670 8 1 0 0.268040 2.480410 0.400952 9 1 0 0.065620 1.040161 1.480442 10 1 0 0.063253 -1.039828 1.480438 11 6 0 -1.457018 -0.689730 -0.254103 12 6 0 -1.455867 0.692015 -0.253932 13 1 0 -1.985435 -1.245616 0.510193 14 1 0 -1.293459 -1.241993 -1.171619 15 1 0 -1.291628 1.244211 -1.171378 16 1 0 -1.983113 1.248479 0.510836 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992973 3.8661802 2.4558357 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 144.0478506163 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: "\\icnas4.cc.ic.ac.uk\mp3214\3rdyearcomp\Exercise 1\TSFINAL.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000001 -0.000598 Ang= -0.07 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) = 0.112860227993 A.U. after 10 cycles NFock= 9 Conv=0.70D-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 0.000005430 -0.000018932 -0.000002196 2 6 -0.000022005 -0.000026604 -0.000004901 3 6 0.000023842 0.000016526 0.000011000 4 6 -0.000004129 0.000016290 -0.000022887 5 1 0.000001064 0.000008257 0.000005967 6 1 -0.000001473 0.000001886 -0.000007033 7 1 0.000001430 0.000000638 0.000006572 8 1 -0.000001508 0.000000195 0.000001372 9 1 0.000003419 -0.000024320 -0.000014156 10 1 0.000004245 0.000021743 -0.000009497 11 6 0.000020048 0.000017291 0.000015764 12 6 -0.000031199 -0.000020813 -0.000000556 13 1 -0.000004587 -0.000019373 0.000019888 14 1 0.000002480 0.000013396 -0.000012121 15 1 -0.000005383 -0.000000672 0.000002074 16 1 0.000008324 0.000014493 0.000010709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031199 RMS 0.000013602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022792 RMS 0.000006115 Search for a saddle point. Step number 20 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07057 0.00098 0.00580 0.00788 0.00839 Eigenvalues --- 0.01426 0.01528 0.01610 0.01672 0.01779 Eigenvalues --- 0.01942 0.02084 0.02285 0.02442 0.02904 Eigenvalues --- 0.03198 0.03720 0.03797 0.04084 0.04462 Eigenvalues --- 0.04700 0.06572 0.07038 0.07888 0.08210 Eigenvalues --- 0.08645 0.08976 0.10625 0.20123 0.21681 Eigenvalues --- 0.21925 0.23264 0.24459 0.25710 0.26917 Eigenvalues --- 0.27190 0.27553 0.27977 0.33033 0.56517 Eigenvalues --- 0.66753 0.72734 Eigenvectors required to have negative eigenvalues: R4 D39 D43 D35 D52 1 -0.41249 0.27299 -0.25719 0.22594 -0.19756 D60 R10 D49 D62 D58 1 0.19697 -0.18410 0.17992 -0.17833 -0.15600 RFO step: Lambda0=2.984913490D-09 Lambda=-8.97176192D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020926 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60743 -0.00001 0.00000 -0.00010 -0.00010 2.60734 R2 2.04453 0.00000 0.00000 -0.00001 -0.00001 2.04452 R3 2.05151 -0.00002 0.00000 -0.00011 -0.00011 2.05140 R4 3.99602 0.00000 0.00000 0.00030 0.00030 3.99632 R5 2.66664 -0.00002 0.00000 -0.00009 -0.00009 2.66655 R6 2.05914 0.00000 0.00000 0.00004 0.00004 2.05918 R7 5.20645 0.00000 0.00000 0.00012 0.00012 5.20657 R8 2.60738 0.00001 0.00000 0.00003 0.00003 2.60741 R9 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R10 5.20650 0.00000 0.00000 0.00085 0.00085 5.20734 R11 2.04452 0.00000 0.00000 0.00002 0.00002 2.04454 R12 2.05133 0.00002 0.00000 0.00013 0.00013 2.05146 R13 4.30129 -0.00002 0.00000 -0.00108 -0.00108 4.30021 R14 4.30130 -0.00001 0.00000 -0.00083 -0.00083 4.30046 R15 2.61112 0.00002 0.00000 0.00003 0.00003 2.61115 R16 2.04613 0.00001 0.00000 0.00007 0.00007 2.04620 R17 2.04718 0.00001 0.00000 0.00007 0.00007 2.04724 R18 2.04720 0.00000 0.00000 -0.00001 -0.00001 2.04719 R19 2.04624 -0.00001 0.00000 -0.00007 -0.00007 2.04618 A1 2.11121 0.00000 0.00000 -0.00007 -0.00007 2.11114 A2 2.12518 -0.00001 0.00000 -0.00005 -0.00005 2.12512 A3 1.74406 0.00000 0.00000 -0.00016 -0.00016 1.74390 A4 1.97852 0.00000 0.00000 0.00017 0.00017 1.97869 A5 1.78120 0.00000 0.00000 0.00014 0.00014 1.78135 A6 1.52555 0.00000 0.00000 -0.00007 -0.00007 1.52548 A7 2.10665 0.00001 0.00000 0.00021 0.00021 2.10686 A8 2.09693 0.00000 0.00000 -0.00010 -0.00010 2.09683 A9 1.04076 0.00000 0.00000 0.00012 0.00012 1.04088 A10 2.06557 -0.00001 0.00000 -0.00010 -0.00010 2.06548 A11 1.76703 0.00000 0.00000 0.00005 0.00005 1.76708 A12 1.75353 0.00000 0.00000 -0.00008 -0.00008 1.75344 A13 2.10680 0.00000 0.00000 -0.00003 -0.00003 2.10678 A14 2.06548 0.00000 0.00000 0.00001 0.00001 2.06549 A15 1.76728 0.00000 0.00000 -0.00005 -0.00005 1.76724 A16 2.09687 0.00000 0.00000 0.00000 0.00000 2.09687 A17 1.04084 -0.00001 0.00000 -0.00036 -0.00036 1.04048 A18 1.75317 0.00000 0.00000 0.00032 0.00032 1.75350 A19 2.11118 0.00000 0.00000 -0.00007 -0.00007 2.11111 A20 2.12509 0.00000 0.00000 0.00009 0.00009 2.12519 A21 1.97867 0.00000 0.00000 -0.00008 -0.00008 1.97859 A22 1.41962 0.00000 0.00000 0.00032 0.00032 1.41994 A23 1.41952 0.00000 0.00000 0.00016 0.00016 1.41968 A24 1.91773 0.00000 0.00000 0.00016 0.00016 1.91789 A25 1.56440 0.00000 0.00000 -0.00042 -0.00042 1.56398 A26 1.57202 0.00000 0.00000 0.00007 0.00007 1.57209 A27 2.11030 0.00000 0.00000 -0.00009 -0.00009 2.11021 A28 2.10571 0.00000 0.00000 -0.00002 -0.00002 2.10569 A29 1.99303 0.00001 0.00000 0.00020 0.00020 1.99323 A30 2.10568 0.00000 0.00000 0.00004 0.00004 2.10572 A31 2.11015 0.00000 0.00000 0.00002 0.00002 2.11017 A32 1.99325 0.00000 0.00000 -0.00009 -0.00009 1.99316 A33 1.38495 0.00000 0.00000 0.00041 0.00041 1.38536 A34 1.33700 -0.00001 0.00000 -0.00012 -0.00012 1.33688 A35 1.33690 0.00000 0.00000 -0.00021 -0.00021 1.33669 A36 1.38529 0.00000 0.00000 0.00006 0.00006 1.38536 D1 2.97158 0.00000 0.00000 0.00005 0.00005 2.97163 D2 0.01211 0.00000 0.00000 0.00001 0.00001 0.01212 D3 1.48601 0.00000 0.00000 0.00004 0.00004 1.48605 D4 -0.58441 0.00000 0.00000 0.00022 0.00022 -0.58418 D5 2.73931 0.00000 0.00000 0.00018 0.00018 2.73949 D6 -2.06997 0.00000 0.00000 0.00021 0.00021 -2.06976 D7 1.04077 0.00000 0.00000 0.00002 0.00002 1.04079 D8 -1.91870 0.00000 0.00000 -0.00002 -0.00002 -1.91872 D9 -0.44480 0.00000 0.00000 0.00001 0.00001 -0.44478 D10 2.14242 0.00000 0.00000 -0.00023 -0.00023 2.14219 D11 -1.38474 0.00000 0.00000 -0.00012 -0.00012 -1.38486 D12 0.39577 0.00000 0.00000 0.00001 0.00001 0.39579 D13 -0.90925 0.00000 0.00000 0.00007 0.00007 -0.90919 D14 -3.05520 0.00001 0.00000 0.00031 0.00031 -3.05488 D15 1.23496 0.00000 0.00000 0.00011 0.00011 1.23507 D16 -3.08835 0.00000 0.00000 0.00016 0.00016 -3.08819 D17 1.04890 0.00001 0.00000 0.00040 0.00040 1.04930 D18 -0.94413 0.00000 0.00000 0.00020 0.00020 -0.94393 D19 1.21666 0.00000 0.00000 -0.00001 -0.00001 1.21665 D20 -0.92928 0.00000 0.00000 0.00023 0.00023 -0.92905 D21 -2.92231 0.00000 0.00000 0.00003 0.00003 -2.92228 D22 0.00044 -0.00001 0.00000 -0.00051 -0.00051 -0.00007 D23 -2.96216 -0.00001 0.00000 -0.00043 -0.00043 -2.96259 D24 -1.06828 0.00000 0.00000 -0.00007 -0.00007 -1.06835 D25 2.96311 -0.00001 0.00000 -0.00047 -0.00047 2.96264 D26 0.00051 0.00000 0.00000 -0.00039 -0.00039 0.00013 D27 1.89439 0.00000 0.00000 -0.00003 -0.00003 1.89436 D28 1.06893 0.00000 0.00000 -0.00036 -0.00036 1.06857 D29 -1.89366 0.00000 0.00000 -0.00028 -0.00028 -1.89394 D30 0.00021 0.00001 0.00000 0.00008 0.00008 0.00030 D31 1.01682 0.00000 0.00000 0.00012 0.00012 1.01695 D32 -1.06247 -0.00001 0.00000 -0.00008 -0.00008 -1.06255 D33 3.09242 0.00000 0.00000 0.00004 0.00004 3.09246 D34 -2.97164 0.00000 0.00000 0.00004 0.00004 -2.97160 D35 0.58419 0.00000 0.00000 0.00024 0.00024 0.58443 D36 -0.01225 0.00000 0.00000 -0.00004 -0.00004 -0.01229 D37 -2.73960 0.00000 0.00000 0.00015 0.00015 -2.73945 D38 -1.48579 0.00000 0.00000 -0.00023 -0.00023 -1.48602 D39 2.07005 0.00000 0.00000 -0.00004 -0.00004 2.07001 D40 1.06204 0.00000 0.00000 -0.00007 -0.00007 1.06198 D41 -1.01728 0.00000 0.00000 -0.00010 -0.00010 -1.01738 D42 -3.09299 0.00000 0.00000 0.00004 0.00004 -3.09295 D43 -2.14204 0.00000 0.00000 -0.00019 -0.00019 -2.14224 D44 1.38501 0.00000 0.00000 -0.00001 -0.00001 1.38500 D45 0.87110 -0.00001 0.00000 -0.00020 -0.00020 0.87090 D46 -0.87154 0.00000 0.00000 0.00001 0.00002 -0.87152 D47 1.78852 0.00000 0.00000 0.00020 0.00020 1.78873 D48 -1.78047 0.00000 0.00000 0.00012 0.00012 -1.78035 D49 -2.71377 -0.00001 0.00000 -0.00026 -0.00026 -2.71404 D50 0.00042 -0.00001 0.00000 -0.00035 -0.00035 0.00007 D51 0.00027 -0.00001 0.00000 0.00002 0.00002 0.00028 D52 2.71446 -0.00001 0.00000 -0.00007 -0.00007 2.71439 D53 0.39892 0.00000 0.00000 -0.00005 -0.00005 0.39888 D54 -1.57520 0.00000 0.00000 0.00005 0.00005 -1.57514 D55 1.96819 0.00000 0.00000 -0.00016 -0.00016 1.96803 D56 -0.49926 0.00000 0.00000 -0.00002 -0.00002 -0.49928 D57 1.47863 0.00000 0.00000 0.00021 0.00021 1.47885 D58 -2.06359 0.00000 0.00000 0.00041 0.00041 -2.06318 D59 -1.47873 0.00001 0.00000 0.00002 0.00002 -1.47871 D60 2.06344 0.00001 0.00000 0.00007 0.00007 2.06351 D61 1.57555 0.00000 0.00000 -0.00009 -0.00009 1.57546 D62 -1.96775 -0.00001 0.00000 -0.00014 -0.00014 -1.96789 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001006 0.001800 YES RMS Displacement 0.000209 0.001200 YES Predicted change in Energy=-4.336648D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3798 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0819 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0856 -DE/DX = 0.0 ! ! R4 R(1,11) 2.1146 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4111 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0896 -DE/DX = 0.0 ! ! R7 R(2,14) 2.7551 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3798 -DE/DX = 0.0 ! ! R9 R(3,7) 1.0897 -DE/DX = 0.0 ! ! R10 R(3,15) 2.7552 -DE/DX = 0.0 ! ! R11 R(4,8) 1.0819 -DE/DX = 0.0 ! ! R12 R(4,9) 1.0855 -DE/DX = 0.0 ! ! R13 R(9,16) 2.2761 -DE/DX = 0.0 ! ! R14 R(10,13) 2.2761 -DE/DX = 0.0 ! ! R15 R(11,12) 1.3817 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0828 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0833 -DE/DX = 0.0 ! ! R18 R(12,15) 1.0833 -DE/DX = 0.0 ! ! R19 R(12,16) 1.0828 -DE/DX = 0.0 ! ! A1 A(2,1,5) 120.9636 -DE/DX = 0.0 ! ! A2 A(2,1,10) 121.7636 -DE/DX = 0.0 ! ! A3 A(2,1,11) 99.9273 -DE/DX = 0.0 ! ! A4 A(5,1,10) 113.3608 -DE/DX = 0.0 ! ! A5 A(5,1,11) 102.0555 -DE/DX = 0.0 ! ! A6 A(10,1,11) 87.4075 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.7022 -DE/DX = 0.0 ! ! A8 A(1,2,6) 120.1455 -DE/DX = 0.0 ! ! A9 A(1,2,14) 59.6309 -DE/DX = 0.0 ! ! A10 A(3,2,6) 118.3486 -DE/DX = 0.0 ! ! A11 A(3,2,14) 101.2436 -DE/DX = 0.0 ! ! A12 A(6,2,14) 100.4697 -DE/DX = 0.0 ! ! A13 A(2,3,4) 120.7109 -DE/DX = 0.0 ! ! A14 A(2,3,7) 118.3433 -DE/DX = 0.0 ! ! A15 A(2,3,15) 101.258 -DE/DX = 0.0 ! ! A16 A(4,3,7) 120.1415 -DE/DX = 0.0 ! ! A17 A(4,3,15) 59.6357 -DE/DX = 0.0 ! ! A18 A(7,3,15) 100.4495 -DE/DX = 0.0 ! ! A19 A(3,4,8) 120.9618 -DE/DX = 0.0 ! ! A20 A(3,4,9) 121.7588 -DE/DX = 0.0 ! ! A21 A(8,4,9) 113.3697 -DE/DX = 0.0 ! ! A22 A(4,9,16) 81.3384 -DE/DX = 0.0 ! ! A23 A(1,10,13) 81.3324 -DE/DX = 0.0 ! ! A24 A(1,11,12) 109.8776 -DE/DX = 0.0 ! ! A25 A(1,11,13) 89.6334 -DE/DX = 0.0 ! ! A26 A(1,11,14) 90.0702 -DE/DX = 0.0 ! ! A27 A(12,11,13) 120.9115 -DE/DX = 0.0 ! ! A28 A(12,11,14) 120.6483 -DE/DX = 0.0 ! ! A29 A(13,11,14) 114.1922 -DE/DX = 0.0 ! ! A30 A(11,12,15) 120.6467 -DE/DX = 0.0 ! ! A31 A(11,12,16) 120.9027 -DE/DX = 0.0 ! ! A32 A(15,12,16) 114.2047 -DE/DX = 0.0 ! ! A33 A(10,13,11) 79.3516 -DE/DX = 0.0 ! ! A34 A(2,14,11) 76.6045 -DE/DX = 0.0 ! ! A35 A(3,15,12) 76.5987 -DE/DX = 0.0 ! ! A36 A(9,16,12) 79.3715 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 170.2588 -DE/DX = 0.0 ! ! D2 D(5,1,2,6) 0.6938 -DE/DX = 0.0 ! ! D3 D(5,1,2,14) 85.1421 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) -33.484 -DE/DX = 0.0 ! ! D5 D(10,1,2,6) 156.951 -DE/DX = 0.0 ! ! D6 D(10,1,2,14) -118.6007 -DE/DX = 0.0 ! ! D7 D(11,1,2,3) 59.6319 -DE/DX = 0.0 ! ! D8 D(11,1,2,6) -109.9332 -DE/DX = 0.0 ! ! D9 D(11,1,2,14) -25.4849 -DE/DX = 0.0 ! ! D10 D(2,1,10,13) 122.7515 -DE/DX = 0.0 ! ! D11 D(5,1,10,13) -79.3398 -DE/DX = 0.0 ! ! D12 D(11,1,10,13) 22.6762 -DE/DX = 0.0 ! ! D13 D(2,1,11,12) -52.0964 -DE/DX = 0.0 ! ! D14 D(2,1,11,13) -175.0498 -DE/DX = 0.0 ! ! D15 D(2,1,11,14) 70.758 -DE/DX = 0.0 ! ! D16 D(5,1,11,12) -176.9493 -DE/DX = 0.0 ! ! D17 D(5,1,11,13) 60.0973 -DE/DX = 0.0 ! ! D18 D(5,1,11,14) -54.0949 -DE/DX = 0.0 ! ! D19 D(10,1,11,12) 69.7093 -DE/DX = 0.0 ! ! D20 D(10,1,11,13) -53.2441 -DE/DX = 0.0 ! ! D21 D(10,1,11,14) -167.4363 -DE/DX = 0.0 ! ! D22 D(1,2,3,4) 0.0251 -DE/DX = 0.0 ! ! D23 D(1,2,3,7) -169.7193 -DE/DX = 0.0 ! ! D24 D(1,2,3,15) -61.208 -DE/DX = 0.0 ! ! D25 D(6,2,3,4) 169.7738 -DE/DX = 0.0 ! ! D26 D(6,2,3,7) 0.0294 -DE/DX = 0.0 ! ! D27 D(6,2,3,15) 108.5407 -DE/DX = 0.0 ! ! D28 D(14,2,3,4) 61.2454 -DE/DX = 0.0 ! ! D29 D(14,2,3,7) -108.499 -DE/DX = 0.0 ! ! D30 D(14,2,3,15) 0.0123 -DE/DX = 0.0 ! ! D31 D(1,2,14,11) 58.2596 -DE/DX = 0.0 ! ! D32 D(3,2,14,11) -60.8753 -DE/DX = 0.0 ! ! D33 D(6,2,14,11) 177.1828 -DE/DX = 0.0 ! ! D34 D(2,3,4,8) -170.2626 -DE/DX = 0.0 ! ! D35 D(2,3,4,9) 33.4717 -DE/DX = 0.0 ! ! D36 D(7,3,4,8) -0.702 -DE/DX = 0.0 ! ! D37 D(7,3,4,9) -156.9677 -DE/DX = 0.0 ! ! D38 D(15,3,4,8) -85.1292 -DE/DX = 0.0 ! ! D39 D(15,3,4,9) 118.6051 -DE/DX = 0.0 ! ! D40 D(2,3,15,12) 60.8507 -DE/DX = 0.0 ! ! D41 D(4,3,15,12) -58.2858 -DE/DX = 0.0 ! ! D42 D(7,3,15,12) -177.2153 -DE/DX = 0.0 ! ! D43 D(3,4,9,16) -122.7301 -DE/DX = 0.0 ! ! D44 D(8,4,9,16) 79.3554 -DE/DX = 0.0 ! ! D45 D(4,9,16,12) 49.9104 -DE/DX = 0.0 ! ! D46 D(1,10,13,11) -49.9356 -DE/DX = 0.0 ! ! D47 D(1,11,12,15) 102.4747 -DE/DX = 0.0 ! ! D48 D(1,11,12,16) -102.0136 -DE/DX = 0.0 ! ! D49 D(13,11,12,15) -155.4877 -DE/DX = 0.0 ! ! D50 D(13,11,12,16) 0.0241 -DE/DX = 0.0 ! ! D51 D(14,11,12,15) 0.0153 -DE/DX = 0.0 ! ! D52 D(14,11,12,16) 155.527 -DE/DX = 0.0 ! ! D53 D(1,11,13,10) 22.8567 -DE/DX = 0.0 ! ! D54 D(12,11,13,10) -90.2522 -DE/DX = 0.0 ! ! D55 D(14,11,13,10) 112.769 -DE/DX = 0.0 ! ! D56 D(1,11,14,2) -28.6056 -DE/DX = 0.0 ! ! D57 D(12,11,14,2) 84.7194 -DE/DX = 0.0 ! ! D58 D(13,11,14,2) -118.2352 -DE/DX = 0.0 ! ! D59 D(11,12,15,3) -84.7249 -DE/DX = 0.0 ! ! D60 D(16,12,15,3) 118.2262 -DE/DX = 0.0 ! ! D61 D(11,12,16,9) 90.2722 -DE/DX = 0.0 ! ! D62 D(15,12,16,9) -112.7436 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.709385 1.634674 0.526348 2 6 0 -1.420829 2.762285 0.881560 3 6 0 -2.831866 2.758488 0.866173 4 6 0 -3.529486 1.627053 0.496131 5 1 0 0.362523 1.674376 0.384983 6 1 0 -0.907392 3.714306 1.013377 7 1 0 -3.353085 3.707850 0.986227 8 1 0 -4.598261 1.661101 0.331522 9 1 0 -3.159022 0.630393 0.714694 10 1 0 -1.079154 0.635859 0.736571 11 6 0 -1.406446 1.372229 -1.452736 12 6 0 -2.788106 1.368241 -1.467548 13 1 0 -0.846792 0.447749 -1.519857 14 1 0 -0.853354 2.249702 -1.765322 15 1 0 -3.339402 2.242464 -1.792216 16 1 0 -3.340738 0.440383 -1.546216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379795 0.000000 3 C 2.425565 1.411127 0.000000 4 C 2.820273 2.425643 1.379764 0.000000 5 H 1.081918 2.147202 3.407487 3.893883 0.000000 6 H 2.145058 1.089650 2.153801 3.391098 2.483723 7 H 3.390973 2.153756 1.089666 2.145001 4.278114 8 H 3.893843 3.407525 2.147152 1.081913 4.961090 9 H 2.654200 2.755744 2.158417 1.085516 3.687803 10 H 1.085612 2.158576 2.755785 2.654130 1.811232 11 C 2.114602 2.716873 3.054648 2.893150 2.568610 12 C 2.892696 3.054688 2.716791 2.114867 3.667704 13 H 2.369521 3.384288 3.869519 3.556939 2.568166 14 H 2.377128 2.755132 3.331387 3.558587 2.536370 15 H 3.558390 3.331699 2.755160 2.377266 4.332109 16 H 3.556104 3.869286 3.384107 2.369597 4.355045 6 7 8 9 10 6 H 0.000000 7 H 2.445852 0.000000 8 H 4.278212 2.483603 0.000000 9 H 3.830087 3.095503 1.811240 0.000000 10 H 3.095635 3.830173 3.687724 2.079990 0.000000 11 C 3.437454 3.897828 3.668066 2.884371 2.332901 12 C 3.898217 3.437148 2.568868 2.333277 2.883582 13 H 4.134168 4.815623 4.355841 3.220712 2.276147 14 H 3.141521 3.993228 4.332152 3.753498 2.985791 15 H 3.994039 3.141224 2.536331 2.985952 3.752954 16 H 4.815731 4.133976 2.568543 2.276145 3.219331 11 12 13 14 15 11 C 0.000000 12 C 1.381745 0.000000 13 H 1.082766 2.149126 0.000000 14 H 1.083319 2.146837 1.818608 0.000000 15 H 2.146829 1.083330 3.083551 2.486204 0.000000 16 H 2.149084 1.082825 2.494097 3.083622 1.818795 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 0.378353 -1.410346 0.509880 2 6 0 1.259626 -0.706644 -0.285102 3 6 0 1.260715 0.704482 -0.285296 4 6 0 0.380978 1.409926 0.509788 5 1 0 0.263622 -2.480678 0.401380 6 1 0 1.845419 -1.224604 -1.043983 7 1 0 1.846955 1.221247 -1.044670 8 1 0 0.268040 2.480410 0.400952 9 1 0 0.065620 1.040161 1.480442 10 1 0 0.063253 -1.039828 1.480438 11 6 0 -1.457018 -0.689730 -0.254103 12 6 0 -1.455867 0.692015 -0.253932 13 1 0 -1.985435 -1.245616 0.510193 14 1 0 -1.293459 -1.241993 -1.171619 15 1 0 -1.291628 1.244211 -1.171378 16 1 0 -1.983113 1.248479 0.510836 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992973 3.8661802 2.4558357 ********************************************************************** 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 -0.95266 -0.92620 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65650 -0.61926 -0.58825 -0.53047 -0.51236 Alpha occ. eigenvalues -- -0.50173 -0.46229 -0.46104 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03066 0.09826 0.18495 0.19366 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 -0.95266 -0.92620 -0.80596 -0.75184 1 1 C 1S 0.34936 -0.08907 0.47061 0.36868 0.04141 2 1PX 0.04155 -0.11785 0.05609 -0.05857 0.16477 3 1PY 0.09841 -0.03971 -0.01119 -0.08488 0.02293 4 1PZ -0.05787 0.03542 -0.05760 0.12107 -0.05060 5 2 C 1S 0.42075 -0.30384 0.28804 -0.26965 0.18313 6 1PX -0.08914 -0.01594 -0.08327 -0.15004 0.01590 7 1PY 0.06861 -0.06952 -0.20451 -0.20378 -0.12114 8 1PZ 0.05900 -0.01159 0.06472 0.17742 0.00878 9 3 C 1S 0.42079 -0.30413 -0.28765 -0.26967 -0.18318 10 1PX -0.08923 -0.01574 0.08294 -0.14967 -0.01615 11 1PY -0.06843 0.06933 -0.20479 0.20405 -0.12109 12 1PZ 0.05904 -0.01169 -0.06471 0.17741 -0.00867 13 4 C 1S 0.34937 -0.08962 -0.47054 0.36864 -0.04134 14 1PX 0.04139 -0.11778 -0.05596 -0.05839 -0.16470 15 1PY -0.09850 0.03992 -0.01111 0.08497 0.02320 16 1PZ -0.05787 0.03550 0.05757 0.12107 0.05069 17 5 H 1S 0.12145 -0.01616 0.22681 0.21654 -0.00735 18 6 H 1S 0.13870 -0.12354 0.13528 -0.18307 0.11906 19 7 H 1S 0.13873 -0.12367 -0.13512 -0.18309 -0.11910 20 8 H 1S 0.12145 -0.01642 -0.22681 0.21649 0.00735 21 9 H 1S 0.16154 -0.00792 -0.17524 0.23631 0.03392 22 10 H 1S 0.16153 -0.00768 0.17520 0.23631 -0.03385 23 11 C 1S 0.27704 0.50628 0.11908 -0.12790 -0.40899 24 1PX 0.04599 -0.04472 0.03279 0.05730 0.03720 25 1PY 0.06281 0.14400 -0.08528 -0.08320 0.27846 26 1PZ 0.01255 -0.00510 0.01092 0.06219 0.00327 27 12 C 1S 0.27702 0.50612 -0.11963 -0.12800 0.40905 28 1PX 0.04588 -0.04500 -0.03286 0.05743 -0.03673 29 1PY -0.06290 -0.14405 -0.08506 0.08302 0.27845 30 1PZ 0.01253 -0.00515 -0.01091 0.06219 -0.00318 31 13 H 1S 0.11318 0.21075 0.07920 -0.01902 -0.28974 32 14 H 1S 0.11894 0.19670 0.08198 -0.05936 -0.27197 33 15 H 1S 0.11893 0.19659 -0.08220 -0.05942 0.27197 34 16 H 1S 0.11317 0.21063 -0.07943 -0.01907 0.28972 6 7 8 9 10 O O O O O Eigenvalues -- -0.65650 -0.61926 -0.58825 -0.53047 -0.51236 1 1 C 1S -0.23982 -0.06012 -0.00923 -0.00422 -0.02877 2 1PX 0.15002 -0.01514 -0.08316 -0.24097 0.00970 3 1PY 0.11899 0.34628 -0.09855 -0.04798 0.04879 4 1PZ -0.25302 0.15525 0.15891 0.30690 -0.14769 5 2 C 1S 0.28064 -0.00141 0.02508 -0.01994 0.01974 6 1PX 0.07038 -0.12998 0.20767 0.18682 -0.14007 7 1PY -0.16673 0.29738 0.03787 0.28588 0.05565 8 1PZ -0.11737 0.23161 -0.13223 -0.16028 0.07078 9 3 C 1S -0.28063 -0.00138 0.02507 -0.01988 0.01979 10 1PX -0.07052 -0.13041 0.20753 0.18631 -0.14020 11 1PY -0.16658 -0.29710 -0.03825 -0.28621 -0.05541 12 1PZ 0.11747 0.23175 -0.13221 -0.16022 0.07091 13 4 C 1S 0.23982 -0.06011 -0.00919 -0.00424 -0.02875 14 1PX -0.14972 -0.01567 -0.08290 -0.24076 0.00954 15 1PY 0.11933 -0.34626 0.09868 0.04830 -0.04920 16 1PZ 0.25308 0.15538 0.15889 0.30703 -0.14758 17 5 H 1S -0.18745 -0.26314 0.05768 0.03536 -0.03374 18 6 H 1S 0.25966 -0.24394 0.13825 0.04729 -0.10224 19 7 H 1S -0.25963 -0.24395 0.13819 0.04732 -0.10227 20 8 H 1S 0.18745 -0.26317 0.05765 0.03520 -0.03399 21 9 H 1S 0.24393 0.14807 0.10466 0.23696 -0.10505 22 10 H 1S -0.24390 0.14803 0.10467 0.23689 -0.10522 23 11 C 1S 0.14373 -0.01028 -0.00303 -0.02074 -0.02214 24 1PX -0.03194 0.00567 -0.20044 0.10980 -0.11618 25 1PY -0.09359 0.09575 -0.04450 -0.19051 -0.56138 26 1PZ -0.04977 0.13612 0.42614 -0.22199 0.02964 27 12 C 1S -0.14369 -0.01034 -0.00301 -0.02070 -0.02206 28 1PX 0.03171 0.00553 -0.20030 0.11007 -0.11520 29 1PY -0.09362 -0.09583 0.04473 0.19041 0.56159 30 1PZ 0.04964 0.13614 0.42618 -0.22200 0.02979 31 13 H 1S 0.07764 0.02106 0.28215 -0.07469 0.25519 32 14 H 1S 0.12471 -0.11902 -0.24213 0.19860 0.17014 33 15 H 1S -0.12463 -0.11910 -0.24211 0.19865 0.17019 34 16 H 1S -0.07761 0.02107 0.28219 -0.07469 0.25517 11 12 13 14 15 O O O O O Eigenvalues -- -0.50173 -0.46229 -0.46104 -0.44022 -0.42925 1 1 C 1S 0.05078 -0.00776 0.05253 0.00575 0.01052 2 1PX 0.08781 0.31127 0.11851 0.07409 0.10584 3 1PY 0.48460 0.04654 -0.01096 -0.33004 -0.05687 4 1PZ 0.11736 0.23073 -0.29136 -0.03742 -0.23669 5 2 C 1S 0.06363 0.02406 -0.06524 0.04693 -0.02030 6 1PX -0.14301 0.28811 -0.24684 0.04263 -0.14728 7 1PY 0.00442 -0.18548 0.02273 0.38705 -0.00546 8 1PZ 0.20129 0.27313 0.21069 0.19853 0.13730 9 3 C 1S -0.06365 0.02207 0.06590 0.04701 0.02022 10 1PX 0.14263 0.28111 0.25537 0.04238 0.14687 11 1PY 0.00375 0.18437 0.02807 -0.38704 -0.00532 12 1PZ -0.20158 0.27893 -0.20261 0.19842 -0.13786 13 4 C 1S -0.05077 -0.00629 -0.05274 0.00572 -0.01050 14 1PX -0.08738 0.31456 -0.10894 0.07448 -0.10609 15 1PY 0.48476 -0.04628 -0.01218 0.32978 -0.05704 16 1PZ -0.11761 0.22163 0.29829 -0.03709 0.23671 17 5 H 1S -0.34727 -0.08593 0.05253 0.26974 0.06240 18 6 H 1S -0.12711 0.05853 -0.27166 -0.22261 -0.16172 19 7 H 1S 0.12697 0.05052 0.27344 -0.22230 0.16199 20 8 H 1S 0.34736 -0.08407 -0.05521 0.26960 -0.06272 21 9 H 1S -0.18667 0.08819 0.20196 -0.15830 0.18458 22 10 H 1S 0.18662 0.09441 -0.19913 -0.15863 -0.18437 23 11 C 1S 0.02235 0.01002 0.00122 0.00356 0.00031 24 1PX -0.00019 -0.30498 0.11466 -0.16841 -0.15866 25 1PY -0.00375 -0.03382 -0.00239 0.10884 -0.00085 26 1PZ 0.04547 -0.18552 -0.27254 -0.04924 0.37582 27 12 C 1S -0.02241 0.01005 -0.00091 0.00358 -0.00033 28 1PX 0.00035 -0.30124 -0.12378 -0.16845 0.15869 29 1PY -0.00335 0.03442 -0.00123 -0.10855 -0.00109 30 1PZ -0.04529 -0.19382 0.26686 -0.04958 -0.37572 31 13 H 1S 0.03500 0.02816 -0.20498 -0.00876 0.28240 32 14 H 1S -0.02438 0.08860 0.20109 -0.03142 -0.27953 33 15 H 1S 0.02442 0.09480 -0.19833 -0.03116 0.27942 34 16 H 1S -0.03485 0.02176 0.20578 -0.00902 -0.28243 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01732 0.03066 0.09826 1 1 C 1S 0.05720 -0.04491 -0.08130 -0.01831 0.04926 2 1PX -0.46752 0.03887 0.47968 -0.02973 -0.34796 3 1PY 0.16017 -0.03951 -0.14508 -0.00657 0.09851 4 1PZ -0.26473 -0.04049 0.28368 -0.02120 -0.17993 5 2 C 1S 0.00054 0.00636 -0.00425 0.01677 0.05367 6 1PX -0.20385 0.34339 -0.22915 0.34339 0.30365 7 1PY 0.03521 -0.02235 0.04749 -0.00946 -0.00308 8 1PZ -0.25177 0.29872 -0.20931 0.29233 0.29856 9 3 C 1S -0.00044 0.00638 -0.00425 -0.01677 -0.05368 10 1PX 0.20938 0.34034 -0.22868 -0.34403 -0.30379 11 1PY 0.03533 0.02134 -0.04720 -0.00911 -0.00269 12 1PZ 0.25637 0.29445 -0.20866 -0.29261 -0.29837 13 4 C 1S -0.05787 -0.04401 -0.08129 0.01811 -0.04926 14 1PX 0.46853 0.03152 0.48003 0.03073 0.34803 15 1PY 0.16002 0.03694 0.14435 -0.00628 0.09796 16 1PZ 0.26387 -0.04449 0.28343 0.02182 0.17978 17 5 H 1S -0.04128 0.00902 0.00709 -0.00186 0.02131 18 6 H 1S 0.05366 -0.00712 -0.03353 -0.01098 -0.00095 19 7 H 1S -0.05380 -0.00616 -0.03358 0.01098 0.00106 20 8 H 1S 0.04138 0.00837 0.00708 0.00187 -0.02128 21 9 H 1S -0.00738 -0.09690 0.01196 0.07274 0.01734 22 10 H 1S 0.00585 -0.09714 0.01211 -0.07276 -0.01734 23 11 C 1S -0.02495 0.07533 0.04528 0.07019 -0.05851 24 1PX 0.22166 0.47537 0.21350 0.48718 -0.34842 25 1PY 0.02168 -0.10062 -0.04228 -0.07078 0.05665 26 1PZ 0.11057 0.18514 0.09072 0.19729 -0.14666 27 12 C 1S 0.02612 0.07493 0.04545 -0.07008 0.05847 28 1PX -0.21417 0.47907 0.21472 -0.48695 0.34847 29 1PY 0.02371 0.09941 0.04202 -0.06983 0.05602 30 1PZ -0.10760 0.18664 0.09113 -0.19700 0.14652 31 13 H 1S -0.05208 0.01053 0.04859 -0.04306 -0.00075 32 14 H 1S -0.07551 0.02405 0.04278 -0.03121 0.00191 33 15 H 1S 0.07592 0.02298 0.04271 0.03135 -0.00199 34 16 H 1S 0.05222 0.00960 0.04847 0.04310 0.00079 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20970 0.21010 0.21629 1 1 C 1S 0.03967 -0.14399 -0.02896 -0.01886 -0.14553 2 1PX 0.13036 -0.22022 -0.00096 -0.00916 -0.10959 3 1PY 0.22583 -0.08884 0.00240 -0.03969 -0.40395 4 1PZ -0.02719 0.31198 -0.00523 -0.01828 -0.08022 5 2 C 1S 0.14338 0.07219 -0.00651 0.02382 0.24198 6 1PX 0.05777 -0.29675 0.00657 -0.00105 -0.07226 7 1PY 0.56924 -0.06180 -0.03682 -0.01758 -0.15049 8 1PZ -0.04765 0.29508 0.00631 0.00459 0.06966 9 3 C 1S -0.14349 0.07217 0.00596 0.02406 0.24202 10 1PX -0.05660 -0.29650 -0.00660 -0.00119 -0.07235 11 1PY 0.56926 0.06274 -0.03721 0.01670 0.15092 12 1PZ 0.04722 0.29537 -0.00642 0.00445 0.06986 13 4 C 1S -0.03946 -0.14403 0.02941 -0.01822 -0.14545 14 1PX -0.12977 -0.22012 0.00121 -0.00912 -0.10926 15 1PY 0.22591 0.08955 0.00149 0.03977 0.40402 16 1PZ 0.02700 0.31202 0.00566 -0.01816 -0.07959 17 5 H 1S 0.24686 0.04569 0.02690 -0.02777 -0.29819 18 6 H 1S 0.11061 0.31072 -0.01425 -0.02082 -0.16619 19 7 H 1S -0.11082 0.31065 0.01469 -0.02053 -0.16600 20 8 H 1S -0.24689 0.04546 -0.02627 -0.02837 -0.29810 21 9 H 1S 0.07518 -0.20587 -0.01992 0.03819 0.28578 22 10 H 1S -0.07517 -0.20596 0.01901 0.03864 0.28658 23 11 C 1S 0.01086 0.00309 0.20556 -0.02249 -0.01619 24 1PX 0.00027 0.01144 0.06665 0.17319 -0.00040 25 1PY 0.02358 -0.00185 0.62710 0.02843 0.01618 26 1PZ 0.00047 -0.00453 0.03080 -0.39892 0.04747 27 12 C 1S -0.01086 0.00308 -0.20486 -0.02730 -0.01617 28 1PX -0.00023 0.01142 -0.06959 0.17140 -0.00040 29 1PY 0.02358 0.00186 0.62781 -0.01417 -0.01619 30 1PZ -0.00048 -0.00454 -0.02144 -0.39959 0.04742 31 13 H 1S 0.00910 0.00539 0.16059 0.41427 -0.02775 32 14 H 1S 0.00328 -0.00745 0.17081 -0.36390 0.06309 33 15 H 1S -0.00329 -0.00746 -0.16251 -0.36764 0.06305 34 16 H 1S -0.00908 0.00538 -0.17019 0.41051 -0.02772 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 -0.21350 -0.16716 0.39961 -0.00863 -0.18655 2 1PX -0.23210 0.01943 -0.04599 -0.01073 0.05120 3 1PY -0.03865 -0.11556 -0.14287 0.01556 0.36977 4 1PZ 0.34138 -0.15145 0.14466 -0.01123 0.00776 5 2 C 1S 0.35253 0.33998 -0.00582 -0.07364 -0.15121 6 1PX -0.24866 0.13171 0.05858 -0.04246 0.07853 7 1PY -0.03105 0.05524 0.03315 0.00460 -0.28464 8 1PZ 0.17392 -0.15563 -0.08079 0.07027 -0.10175 9 3 C 1S -0.35214 -0.34039 -0.00664 0.07382 0.15153 10 1PX 0.24848 -0.13171 0.05800 0.04239 -0.07880 11 1PY -0.03125 0.05528 -0.03315 0.00468 -0.28423 12 1PZ -0.17393 0.15592 -0.08028 -0.07026 0.10165 13 4 C 1S 0.21337 0.16630 0.39973 0.00814 0.18662 14 1PX 0.23170 -0.01927 -0.04574 0.01075 -0.05070 15 1PY -0.03867 -0.11620 0.14260 0.01541 0.36975 16 1PZ -0.34144 0.15106 0.14497 0.01117 -0.00762 17 5 H 1S 0.14839 -0.00092 -0.38467 0.00050 0.43427 18 6 H 1S -0.04853 -0.39956 -0.05238 0.11396 -0.11059 19 7 H 1S 0.04820 0.40014 -0.05125 -0.11410 0.11009 20 8 H 1S -0.14877 0.00215 -0.38438 -0.00006 -0.43422 21 9 H 1S 0.20145 -0.31384 -0.32144 0.00316 -0.02485 22 10 H 1S -0.20123 0.31449 -0.32086 -0.00282 0.02460 23 11 C 1S -0.00718 -0.08889 0.09879 -0.47052 -0.02661 24 1PX 0.01920 0.03849 -0.02249 0.13208 -0.00506 25 1PY -0.00776 -0.02365 -0.06789 -0.03131 -0.04026 26 1PZ 0.00276 -0.01451 -0.01960 -0.06247 0.02914 27 12 C 1S 0.00720 0.08873 0.09941 0.47101 0.02665 28 1PX -0.01920 -0.03845 -0.02252 -0.13216 0.00497 29 1PY -0.00772 -0.02369 0.06779 -0.03074 -0.04023 30 1PZ -0.00276 0.01445 -0.01946 0.06240 -0.02914 31 13 H 1S 0.00310 0.07168 -0.07794 0.40765 -0.02338 32 14 H 1S 0.00440 0.03595 -0.10323 0.25260 0.01875 33 15 H 1S -0.00441 -0.03588 -0.10350 -0.25317 -0.01877 34 16 H 1S -0.00312 -0.07147 -0.07842 -0.40808 0.02333 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24446 0.24462 0.24928 1 1 C 1S 0.09221 0.00127 0.10166 0.31150 2 1PX 0.12646 0.00467 -0.04615 -0.02337 3 1PY -0.14318 0.02434 0.01124 0.08960 4 1PZ -0.22859 0.01046 0.05677 0.17350 5 2 C 1S -0.29835 -0.01259 0.01750 0.06278 6 1PX -0.06800 0.01036 0.03850 0.19787 7 1PY 0.24337 -0.02373 -0.01494 -0.05235 8 1PZ 0.12825 -0.01410 -0.02857 -0.26121 9 3 C 1S -0.29805 0.01257 0.01748 -0.06267 10 1PX -0.06820 -0.01043 0.03847 -0.19793 11 1PY -0.24354 -0.02372 0.01485 -0.05187 12 1PZ 0.12828 0.01415 -0.02859 0.26138 13 4 C 1S 0.09241 -0.00133 0.10162 -0.31188 14 1PX 0.12665 -0.00461 -0.04611 0.02348 15 1PY 0.14335 0.02442 -0.01117 0.08966 16 1PZ -0.22887 -0.01054 0.05678 -0.17374 17 5 H 1S -0.19885 0.02429 -0.06172 -0.10417 18 6 H 1S 0.39656 -0.01106 -0.05121 -0.28374 19 7 H 1S 0.39636 0.01111 -0.05117 0.28369 20 8 H 1S -0.19937 -0.02433 -0.06165 0.10427 21 9 H 1S 0.17216 0.01618 -0.12812 0.38465 22 10 H 1S 0.17196 -0.01604 -0.12816 -0.38418 23 11 C 1S -0.04506 0.10785 -0.35958 -0.06474 24 1PX 0.00381 0.16413 0.05266 -0.01044 25 1PY 0.03309 0.00522 0.27300 0.01617 26 1PZ 0.00748 -0.45106 0.04743 -0.00093 27 12 C 1S -0.04480 -0.10768 -0.35893 0.06477 28 1PX 0.00370 -0.16407 0.05191 0.01046 29 1PY -0.03311 0.00550 -0.27295 0.01617 30 1PZ 0.00740 0.45112 0.04765 0.00095 31 13 H 1S 0.04079 0.27084 0.33187 0.05574 32 14 H 1S 0.04557 -0.42646 0.37440 0.05681 33 15 H 1S 0.04535 0.42631 0.37417 -0.05683 34 16 H 1S 0.04063 -0.27104 0.33103 -0.05578 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12398 2 1PX -0.03120 0.98515 3 1PY -0.03044 -0.00284 1.08815 4 1PZ 0.03546 -0.02435 0.04796 1.07111 5 2 C 1S 0.29853 0.33423 0.25571 -0.27043 1.10057 6 1PX -0.36431 0.19576 -0.34422 0.51679 0.05276 7 1PY -0.23846 -0.30670 -0.06585 0.18037 -0.02905 8 1PZ 0.25181 0.62783 0.12717 0.07674 -0.03462 9 3 C 1S -0.00277 -0.00242 -0.01311 -0.00890 0.28489 10 1PX -0.00709 0.00221 -0.01877 -0.01475 0.01622 11 1PY 0.00748 0.02566 0.01550 -0.00068 -0.48757 12 1PZ -0.01579 -0.02080 -0.00111 -0.01487 0.03094 13 4 C 1S -0.03377 0.04134 -0.02949 0.01848 -0.00277 14 1PX 0.04145 -0.22935 0.07249 -0.12805 -0.00241 15 1PY 0.02944 -0.07203 0.02696 -0.04448 0.01311 16 1PZ 0.01849 -0.12779 0.04464 -0.11506 -0.00891 17 5 H 1S 0.55287 -0.07355 -0.80670 -0.10538 -0.01343 18 6 H 1S -0.01270 -0.01420 -0.00700 0.02012 0.56723 19 7 H 1S 0.03981 0.05916 0.02660 -0.02000 -0.01954 20 8 H 1S 0.01343 -0.01320 0.00997 -0.00217 0.04892 21 9 H 1S 0.00452 -0.00085 0.01641 0.00241 -0.01653 22 10 H 1S 0.55214 -0.24643 0.30692 0.70767 0.00167 23 11 C 1S 0.01376 -0.10900 0.04836 -0.06671 -0.00182 24 1PX 0.13454 -0.39957 0.14937 -0.22197 -0.00222 25 1PY -0.01956 0.08614 -0.01754 0.05011 0.00069 26 1PZ 0.04813 -0.17395 0.05818 -0.09435 0.00571 27 12 C 1S -0.00427 -0.00869 -0.00408 -0.01255 -0.00625 28 1PX -0.03244 0.00861 -0.00736 -0.01820 -0.01330 29 1PY -0.00089 -0.02249 0.01020 -0.01453 -0.00011 30 1PZ -0.01399 0.00303 -0.00282 -0.00980 -0.00548 31 13 H 1S -0.00044 -0.02487 0.00041 -0.01253 0.00802 32 14 H 1S 0.00667 -0.01389 0.00273 -0.01081 0.00072 33 15 H 1S 0.00883 -0.03341 0.01345 -0.01842 0.00161 34 16 H 1S 0.00897 -0.03436 0.01420 -0.02079 0.00203 6 7 8 9 10 6 1PX 1.00953 7 1PY -0.02694 0.99314 8 1PZ -0.00518 0.02305 1.05072 9 3 C 1S 0.01698 0.48756 0.03080 1.10057 10 1PX 0.36991 0.01285 0.24252 0.05279 1.00958 11 1PY -0.01437 -0.64805 -0.01654 0.02894 0.02690 12 1PZ 0.24239 0.01645 0.31141 -0.03463 -0.00526 13 4 C 1S -0.00709 -0.00748 -0.01580 0.29853 -0.36381 14 1PX 0.00217 -0.02564 -0.02079 0.33371 0.19733 15 1PY 0.01875 0.01553 0.00114 -0.25637 0.34391 16 1PZ -0.01478 0.00071 -0.01487 -0.27048 0.51640 17 5 H 1S 0.01604 0.00251 -0.00267 0.04892 0.00303 18 6 H 1S 0.42519 -0.38054 -0.56402 -0.01954 -0.00764 19 7 H 1S -0.00769 -0.01995 -0.01001 0.56720 0.42559 20 8 H 1S 0.00313 0.06705 0.00969 -0.01343 0.01604 21 9 H 1S -0.03882 -0.01706 -0.03439 0.00168 0.02993 22 10 H 1S 0.02994 0.00604 0.00068 -0.01653 -0.03882 23 11 C 1S 0.02101 -0.00430 0.02367 -0.00625 0.03936 24 1PX -0.00770 -0.00047 -0.01322 -0.01330 0.21617 25 1PY -0.02387 0.00600 -0.02094 0.00014 -0.02953 26 1PZ 0.00271 -0.00784 0.00323 -0.00549 0.08639 27 12 C 1S 0.03935 -0.00582 0.02951 -0.00182 0.02102 28 1PX 0.21621 -0.02336 0.17261 -0.00220 -0.00770 29 1PY 0.02912 -0.00578 0.02447 -0.00068 0.02390 30 1PZ 0.08632 -0.01116 0.06745 0.00571 0.00273 31 13 H 1S 0.03160 -0.00797 0.03354 0.00204 -0.00867 32 14 H 1S 0.02822 -0.00431 0.02077 0.00161 -0.00247 33 15 H 1S -0.00248 -0.00098 -0.00104 0.00072 0.02825 34 16 H 1S -0.00866 0.00213 -0.00720 0.00801 0.03161 11 12 13 14 15 11 1PY 0.99303 12 1PZ -0.02304 1.05067 13 4 C 1S 0.23913 0.25187 1.12397 14 1PX 0.30642 0.62745 -0.03117 0.98521 15 1PY -0.06702 -0.12831 0.03052 0.00300 1.08813 16 1PZ -0.18127 0.07642 0.03545 -0.02439 -0.04791 17 5 H 1S -0.06705 0.00972 0.01343 -0.01324 -0.00995 18 6 H 1S 0.01996 -0.00999 0.03982 0.05906 -0.02673 19 7 H 1S 0.37967 -0.56433 -0.01270 -0.01419 0.00703 20 8 H 1S -0.00253 -0.00267 0.55288 -0.07223 0.80677 21 9 H 1S -0.00609 0.00070 0.55217 -0.24673 -0.30632 22 10 H 1S 0.01711 -0.03439 0.00452 -0.00089 -0.01642 23 11 C 1S 0.00577 0.02947 -0.00427 -0.00868 0.00409 24 1PX 0.02305 0.17238 -0.03243 0.00869 0.00738 25 1PY -0.00578 -0.02477 0.00095 0.02250 0.01015 26 1PZ 0.01105 0.06742 -0.01399 0.00304 0.00282 27 12 C 1S 0.00427 0.02365 0.01374 -0.10906 -0.04818 28 1PX 0.00050 -0.01321 0.13451 -0.40005 -0.14877 29 1PY 0.00597 0.02095 0.01931 -0.08547 -0.01715 30 1PZ 0.00784 0.00323 0.04807 -0.17397 -0.05787 31 13 H 1S -0.00211 -0.00720 0.00897 -0.03443 -0.01416 32 14 H 1S 0.00099 -0.00104 0.00881 -0.03342 -0.01338 33 15 H 1S 0.00427 0.02077 0.00666 -0.01388 -0.00269 34 16 H 1S 0.00792 0.03349 -0.00043 -0.02488 -0.00038 16 17 18 19 20 16 1PZ 1.07117 17 5 H 1S -0.00218 0.86535 18 6 H 1S -0.02005 -0.01991 0.86249 19 7 H 1S 0.02012 -0.01274 -0.01510 0.86250 20 8 H 1S -0.10562 0.00219 -0.01274 -0.01991 0.86533 21 9 H 1S 0.70782 0.00060 0.00759 0.07758 -0.00634 22 10 H 1S 0.00242 -0.00634 0.07758 0.00760 0.00060 23 11 C 1S -0.01253 -0.00498 0.00421 0.00346 0.00903 24 1PX -0.01812 -0.00256 0.02529 0.00329 -0.00543 25 1PY 0.01456 -0.00106 -0.00145 -0.00007 0.01367 26 1PZ -0.00978 -0.00024 0.00862 0.00161 -0.00215 27 12 C 1S -0.06664 0.00903 0.00346 0.00421 -0.00498 28 1PX -0.22189 -0.00546 0.00330 0.02532 -0.00256 29 1PY -0.04968 -0.01366 0.00006 0.00140 0.00107 30 1PZ -0.09424 -0.00215 0.00160 0.00862 -0.00024 31 13 H 1S -0.02079 0.00681 0.00014 0.00248 -0.00197 32 14 H 1S -0.01840 0.00619 0.00670 0.00308 -0.00232 33 15 H 1S -0.01080 -0.00233 0.00308 0.00670 0.00619 34 16 H 1S -0.01251 -0.00197 0.00247 0.00015 0.00681 21 22 23 24 25 21 9 H 1S 0.85080 22 10 H 1S 0.04887 0.85079 23 11 C 1S -0.00851 0.00532 1.11899 24 1PX -0.05379 0.02222 -0.01116 1.02288 25 1PY 0.00739 0.00133 -0.05835 0.00964 1.02274 26 1PZ -0.01926 0.01235 -0.00607 -0.03902 0.00817 27 12 C 1S 0.00531 -0.00852 0.30559 0.07437 0.49425 28 1PX 0.02221 -0.05385 0.07358 0.66148 -0.05291 29 1PY -0.00137 -0.00729 -0.49440 0.05069 -0.64641 30 1PZ 0.01233 -0.01925 0.03025 0.22474 -0.02039 31 13 H 1S 0.00584 0.00605 0.55474 -0.38445 -0.39841 32 14 H 1S 0.00252 0.00106 0.55441 0.14427 -0.39651 33 15 H 1S 0.00105 0.00253 -0.00745 -0.01685 -0.01201 34 16 H 1S 0.00607 0.00585 -0.00971 -0.01902 -0.01499 26 27 28 29 30 26 1PZ 1.11574 27 12 C 1S 0.03039 1.11901 28 1PX 0.22491 -0.01106 1.02282 29 1PY 0.01981 0.05840 -0.00965 1.02277 30 1PZ 0.19365 -0.00606 -0.03905 -0.00813 1.11570 31 13 H 1S 0.59490 -0.00972 -0.01903 0.01503 -0.01898 32 14 H 1S -0.69517 -0.00744 -0.01683 0.01203 0.00265 33 15 H 1S 0.00264 0.55445 0.14478 0.39647 -0.69505 34 16 H 1S -0.01897 0.55472 -0.38364 0.39886 0.59514 31 32 33 34 31 13 H 1S 0.86255 32 14 H 1S -0.01056 0.85615 33 15 H 1S 0.07691 -0.02617 0.85615 34 16 H 1S -0.02605 0.07693 -0.01059 0.86255 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12398 2 1PX 0.00000 0.98515 3 1PY 0.00000 0.00000 1.08815 4 1PZ 0.00000 0.00000 0.00000 1.07111 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10057 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 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 1PX 1.00953 7 1PY 0.00000 0.99314 8 1PZ 0.00000 0.00000 1.05072 9 3 C 1S 0.00000 0.00000 0.00000 1.10057 10 1PX 0.00000 0.00000 0.00000 0.00000 1.00958 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 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 1PY 0.99303 12 1PZ 0.00000 1.05067 13 4 C 1S 0.00000 0.00000 1.12397 14 1PX 0.00000 0.00000 0.00000 0.98521 15 1PY 0.00000 0.00000 0.00000 0.00000 1.08813 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.07117 17 5 H 1S 0.00000 0.86535 18 6 H 1S 0.00000 0.00000 0.86249 19 7 H 1S 0.00000 0.00000 0.00000 0.86250 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86533 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 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 0.85080 22 10 H 1S 0.00000 0.85079 23 11 C 1S 0.00000 0.00000 1.11899 24 1PX 0.00000 0.00000 0.00000 1.02288 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02274 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 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 1.11574 27 12 C 1S 0.00000 1.11901 28 1PX 0.00000 0.00000 1.02282 29 1PY 0.00000 0.00000 0.00000 1.02277 30 1PZ 0.00000 0.00000 0.00000 0.00000 1.11570 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 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 13 H 1S 0.86255 32 14 H 1S 0.00000 0.85615 33 15 H 1S 0.00000 0.00000 0.85615 34 16 H 1S 0.00000 0.00000 0.00000 0.86255 Gross orbital populations: 1 1 1 C 1S 1.12398 2 1PX 0.98515 3 1PY 1.08815 4 1PZ 1.07111 5 2 C 1S 1.10057 6 1PX 1.00953 7 1PY 0.99314 8 1PZ 1.05072 9 3 C 1S 1.10057 10 1PX 1.00958 11 1PY 0.99303 12 1PZ 1.05067 13 4 C 1S 1.12397 14 1PX 0.98521 15 1PY 1.08813 16 1PZ 1.07117 17 5 H 1S 0.86535 18 6 H 1S 0.86249 19 7 H 1S 0.86250 20 8 H 1S 0.86533 21 9 H 1S 0.85080 22 10 H 1S 0.85079 23 11 C 1S 1.11899 24 1PX 1.02288 25 1PY 1.02274 26 1PZ 1.11574 27 12 C 1S 1.11901 28 1PX 1.02282 29 1PY 1.02277 30 1PZ 1.11570 31 13 H 1S 0.86255 32 14 H 1S 0.85615 33 15 H 1S 0.85615 34 16 H 1S 0.86255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268391 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.153961 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.153857 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.268478 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.865350 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862488 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862501 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865334 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850802 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850792 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280352 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.280289 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 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 C 0.000000 0.000000 0.000000 0.000000 13 H 0.862553 0.000000 0.000000 0.000000 14 H 0.000000 0.856151 0.000000 0.000000 15 H 0.000000 0.000000 0.856149 0.000000 16 H 0.000000 0.000000 0.000000 0.862553 Mulliken charges: 1 1 C -0.268391 2 C -0.153961 3 C -0.153857 4 C -0.268478 5 H 0.134650 6 H 0.137512 7 H 0.137499 8 H 0.134666 9 H 0.149198 10 H 0.149208 11 C -0.280352 12 C -0.280289 13 H 0.137447 14 H 0.143849 15 H 0.143851 16 H 0.137447 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015466 2 C -0.016449 3 C -0.016358 4 C 0.015386 11 C 0.000944 12 C 0.001010 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5317 Y= 0.0003 Z= 0.1477 Tot= 0.5519 N-N= 1.440478506163D+02 E-N=-2.461457318729D+02 KE=-2.102708068653D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057665 -1.075212 2 O -0.952665 -0.971432 3 O -0.926198 -0.941244 4 O -0.805964 -0.818332 5 O -0.751838 -0.777569 6 O -0.656503 -0.680213 7 O -0.619263 -0.613090 8 O -0.588246 -0.586487 9 O -0.530474 -0.499594 10 O -0.512359 -0.489816 11 O -0.501731 -0.505130 12 O -0.462293 -0.453835 13 O -0.461040 -0.480575 14 O -0.440220 -0.447708 15 O -0.429249 -0.457714 16 O -0.327547 -0.360860 17 O -0.325329 -0.354730 18 V 0.017324 -0.260071 19 V 0.030663 -0.254567 20 V 0.098259 -0.218330 21 V 0.184945 -0.168033 22 V 0.193657 -0.188128 23 V 0.209704 -0.151708 24 V 0.210097 -0.237059 25 V 0.216293 -0.211600 26 V 0.218226 -0.178913 27 V 0.224921 -0.243691 28 V 0.229014 -0.244546 29 V 0.234959 -0.245852 30 V 0.238254 -0.189015 31 V 0.239728 -0.207085 32 V 0.244456 -0.201753 33 V 0.244620 -0.228606 34 V 0.249281 -0.209643 Total kinetic energy from orbitals=-2.102708068653D+01 1|1| IMPERIAL COLLEGE-CHWS-262|FTS|RPM6|ZDO|C6H10|MP3214|01-Dec-2016|0 ||# opt=(calcfc,ts) freq pm6 geom=connectivity gfprint integral=grid=u ltrafine pop=full||Title Card Required||0,1|C,-0.7093849333,1.63467398 34,0.5263479312|C,-1.4208285092,2.7622847977,0.8815603075|C,-2.8318664 4,2.7584876832,0.8661727811|C,-3.5294858884,1.6270533002,0.4961306638| H,0.3625231785,1.6743755454,0.384983386|H,-0.9073920284,3.7143058723,1 .0133774896|H,-3.353084953,3.707850401,0.9862266043|H,-4.5982614904,1. 6611010986,0.3315220413|H,-3.1590218661,0.630392652,0.7146940781|H,-1. 0791537094,0.6358591127,0.7365712664|C,-1.4064457729,1.3722294336,-1.4 527357728|C,-2.7881059866,1.3682409014,-1.4675482186|H,-0.8467918661,0 .4477485399,-1.5198571444|H,-0.8533536219,2.2497024911,-1.7653218937|H ,-3.3394018228,2.2424642447,-1.7922161358|H,-3.3407384897,0.4403833229 ,-1.5462158642||Version=EM64W-G09RevD.01|State=1-A|HF=0.1128602|RMSD=7 .022e-009|RMSF=1.360e-005|Dipole=0.0021102,-0.1552403,-0.1517725|PG=C0 1 [X(C6H10)]||@ SUCCESS-- IF YOU HAVE TRIED TO DO SOMETHING AND FAILED YOU ARE BETTER OFF THAN IF YOU HAD TRIED TO DO NOTHING AND SUCCEEDED. -- FROM THE BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 1 minutes 23.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 01 17:12:27 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mp3214\3rdyearcomp\Exercise 1\TSFINAL.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.7093849333,1.6346739834,0.5263479312 C,0,-1.4208285092,2.7622847977,0.8815603075 C,0,-2.83186644,2.7584876832,0.8661727811 C,0,-3.5294858884,1.6270533002,0.4961306638 H,0,0.3625231785,1.6743755454,0.384983386 H,0,-0.9073920284,3.7143058723,1.0133774896 H,0,-3.353084953,3.707850401,0.9862266043 H,0,-4.5982614904,1.6611010986,0.3315220413 H,0,-3.1590218661,0.630392652,0.7146940781 H,0,-1.0791537094,0.6358591127,0.7365712664 C,0,-1.4064457729,1.3722294336,-1.4527357728 C,0,-2.7881059866,1.3682409014,-1.4675482186 H,0,-0.8467918661,0.4477485399,-1.5198571444 H,0,-0.8533536219,2.2497024911,-1.7653218937 H,0,-3.3394018228,2.2424642447,-1.7922161358 H,0,-3.3407384897,0.4403833229,-1.5462158642 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3798 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0819 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.0856 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.1146 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4111 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0896 calculate D2E/DX2 analytically ! ! R7 R(2,14) 2.7551 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3798 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.0897 calculate D2E/DX2 analytically ! ! R10 R(3,15) 2.7552 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.0819 calculate D2E/DX2 analytically ! ! R12 R(4,9) 1.0855 calculate D2E/DX2 analytically ! ! R13 R(9,16) 2.2761 calculate D2E/DX2 analytically ! ! R14 R(10,13) 2.2761 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.3817 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0828 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0833 calculate D2E/DX2 analytically ! ! R18 R(12,15) 1.0833 calculate D2E/DX2 analytically ! ! R19 R(12,16) 1.0828 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 120.9636 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 121.7636 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 99.9273 calculate D2E/DX2 analytically ! ! A4 A(5,1,10) 113.3608 calculate D2E/DX2 analytically ! ! A5 A(5,1,11) 102.0555 calculate D2E/DX2 analytically ! ! A6 A(10,1,11) 87.4075 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.7022 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 120.1455 calculate D2E/DX2 analytically ! ! A9 A(1,2,14) 59.6309 calculate D2E/DX2 analytically ! ! A10 A(3,2,6) 118.3486 calculate D2E/DX2 analytically ! ! A11 A(3,2,14) 101.2436 calculate D2E/DX2 analytically ! ! A12 A(6,2,14) 100.4697 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 120.7109 calculate D2E/DX2 analytically ! ! A14 A(2,3,7) 118.3433 calculate D2E/DX2 analytically ! ! A15 A(2,3,15) 101.258 calculate D2E/DX2 analytically ! ! A16 A(4,3,7) 120.1415 calculate D2E/DX2 analytically ! ! A17 A(4,3,15) 59.6357 calculate D2E/DX2 analytically ! ! A18 A(7,3,15) 100.4495 calculate D2E/DX2 analytically ! ! A19 A(3,4,8) 120.9618 calculate D2E/DX2 analytically ! ! A20 A(3,4,9) 121.7588 calculate D2E/DX2 analytically ! ! A21 A(8,4,9) 113.3697 calculate D2E/DX2 analytically ! ! A22 A(4,9,16) 81.3384 calculate D2E/DX2 analytically ! ! A23 A(1,10,13) 81.3324 calculate D2E/DX2 analytically ! ! A24 A(1,11,12) 109.8776 calculate D2E/DX2 analytically ! ! A25 A(1,11,13) 89.6334 calculate D2E/DX2 analytically ! ! A26 A(1,11,14) 90.0702 calculate D2E/DX2 analytically ! ! A27 A(12,11,13) 120.9115 calculate D2E/DX2 analytically ! ! A28 A(12,11,14) 120.6483 calculate D2E/DX2 analytically ! ! A29 A(13,11,14) 114.1922 calculate D2E/DX2 analytically ! ! A30 A(11,12,15) 120.6467 calculate D2E/DX2 analytically ! ! A31 A(11,12,16) 120.9027 calculate D2E/DX2 analytically ! ! A32 A(15,12,16) 114.2047 calculate D2E/DX2 analytically ! ! A33 A(10,13,11) 79.3516 calculate D2E/DX2 analytically ! ! A34 A(2,14,11) 76.6045 calculate D2E/DX2 analytically ! ! A35 A(3,15,12) 76.5987 calculate D2E/DX2 analytically ! ! A36 A(9,16,12) 79.3715 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 170.2588 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,6) 0.6938 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,14) 85.1421 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,3) -33.484 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,6) 156.951 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,14) -118.6007 calculate D2E/DX2 analytically ! ! D7 D(11,1,2,3) 59.6319 calculate D2E/DX2 analytically ! ! D8 D(11,1,2,6) -109.9332 calculate D2E/DX2 analytically ! ! D9 D(11,1,2,14) -25.4849 calculate D2E/DX2 analytically ! ! D10 D(2,1,10,13) 122.7515 calculate D2E/DX2 analytically ! ! D11 D(5,1,10,13) -79.3398 calculate D2E/DX2 analytically ! ! D12 D(11,1,10,13) 22.6762 calculate D2E/DX2 analytically ! ! D13 D(2,1,11,12) -52.0964 calculate D2E/DX2 analytically ! ! D14 D(2,1,11,13) -175.0498 calculate D2E/DX2 analytically ! ! D15 D(2,1,11,14) 70.758 calculate D2E/DX2 analytically ! ! D16 D(5,1,11,12) -176.9493 calculate D2E/DX2 analytically ! ! D17 D(5,1,11,13) 60.0973 calculate D2E/DX2 analytically ! ! D18 D(5,1,11,14) -54.0949 calculate D2E/DX2 analytically ! ! D19 D(10,1,11,12) 69.7093 calculate D2E/DX2 analytically ! ! D20 D(10,1,11,13) -53.2441 calculate D2E/DX2 analytically ! ! D21 D(10,1,11,14) -167.4363 calculate D2E/DX2 analytically ! ! D22 D(1,2,3,4) 0.0251 calculate D2E/DX2 analytically ! ! D23 D(1,2,3,7) -169.7193 calculate D2E/DX2 analytically ! ! D24 D(1,2,3,15) -61.208 calculate D2E/DX2 analytically ! ! D25 D(6,2,3,4) 169.7738 calculate D2E/DX2 analytically ! ! D26 D(6,2,3,7) 0.0294 calculate D2E/DX2 analytically ! ! D27 D(6,2,3,15) 108.5407 calculate D2E/DX2 analytically ! ! D28 D(14,2,3,4) 61.2454 calculate D2E/DX2 analytically ! ! D29 D(14,2,3,7) -108.499 calculate D2E/DX2 analytically ! ! D30 D(14,2,3,15) 0.0123 calculate D2E/DX2 analytically ! ! D31 D(1,2,14,11) 58.2596 calculate D2E/DX2 analytically ! ! D32 D(3,2,14,11) -60.8753 calculate D2E/DX2 analytically ! ! D33 D(6,2,14,11) 177.1828 calculate D2E/DX2 analytically ! ! D34 D(2,3,4,8) -170.2626 calculate D2E/DX2 analytically ! ! D35 D(2,3,4,9) 33.4717 calculate D2E/DX2 analytically ! ! D36 D(7,3,4,8) -0.702 calculate D2E/DX2 analytically ! ! D37 D(7,3,4,9) -156.9677 calculate D2E/DX2 analytically ! ! D38 D(15,3,4,8) -85.1292 calculate D2E/DX2 analytically ! ! D39 D(15,3,4,9) 118.6051 calculate D2E/DX2 analytically ! ! D40 D(2,3,15,12) 60.8507 calculate D2E/DX2 analytically ! ! D41 D(4,3,15,12) -58.2858 calculate D2E/DX2 analytically ! ! D42 D(7,3,15,12) -177.2153 calculate D2E/DX2 analytically ! ! D43 D(3,4,9,16) -122.7301 calculate D2E/DX2 analytically ! ! D44 D(8,4,9,16) 79.3554 calculate D2E/DX2 analytically ! ! D45 D(4,9,16,12) 49.9104 calculate D2E/DX2 analytically ! ! D46 D(1,10,13,11) -49.9356 calculate D2E/DX2 analytically ! ! D47 D(1,11,12,15) 102.4747 calculate D2E/DX2 analytically ! ! D48 D(1,11,12,16) -102.0136 calculate D2E/DX2 analytically ! ! D49 D(13,11,12,15) -155.4877 calculate D2E/DX2 analytically ! ! D50 D(13,11,12,16) 0.0241 calculate D2E/DX2 analytically ! ! D51 D(14,11,12,15) 0.0153 calculate D2E/DX2 analytically ! ! D52 D(14,11,12,16) 155.527 calculate D2E/DX2 analytically ! ! D53 D(1,11,13,10) 22.8567 calculate D2E/DX2 analytically ! ! D54 D(12,11,13,10) -90.2522 calculate D2E/DX2 analytically ! ! D55 D(14,11,13,10) 112.769 calculate D2E/DX2 analytically ! ! D56 D(1,11,14,2) -28.6056 calculate D2E/DX2 analytically ! ! D57 D(12,11,14,2) 84.7194 calculate D2E/DX2 analytically ! ! D58 D(13,11,14,2) -118.2352 calculate D2E/DX2 analytically ! ! D59 D(11,12,15,3) -84.7249 calculate D2E/DX2 analytically ! ! D60 D(16,12,15,3) 118.2262 calculate D2E/DX2 analytically ! ! D61 D(11,12,16,9) 90.2722 calculate D2E/DX2 analytically ! ! D62 D(15,12,16,9) -112.7436 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 -0.709385 1.634674 0.526348 2 6 0 -1.420829 2.762285 0.881560 3 6 0 -2.831866 2.758488 0.866173 4 6 0 -3.529486 1.627053 0.496131 5 1 0 0.362523 1.674376 0.384983 6 1 0 -0.907392 3.714306 1.013377 7 1 0 -3.353085 3.707850 0.986227 8 1 0 -4.598261 1.661101 0.331522 9 1 0 -3.159022 0.630393 0.714694 10 1 0 -1.079154 0.635859 0.736571 11 6 0 -1.406446 1.372229 -1.452736 12 6 0 -2.788106 1.368241 -1.467548 13 1 0 -0.846792 0.447749 -1.519857 14 1 0 -0.853354 2.249702 -1.765322 15 1 0 -3.339402 2.242464 -1.792216 16 1 0 -3.340738 0.440383 -1.546216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379795 0.000000 3 C 2.425565 1.411127 0.000000 4 C 2.820273 2.425643 1.379764 0.000000 5 H 1.081918 2.147202 3.407487 3.893883 0.000000 6 H 2.145058 1.089650 2.153801 3.391098 2.483723 7 H 3.390973 2.153756 1.089666 2.145001 4.278114 8 H 3.893843 3.407525 2.147152 1.081913 4.961090 9 H 2.654200 2.755744 2.158417 1.085516 3.687803 10 H 1.085612 2.158576 2.755785 2.654130 1.811232 11 C 2.114602 2.716873 3.054648 2.893150 2.568610 12 C 2.892696 3.054688 2.716791 2.114867 3.667704 13 H 2.369521 3.384288 3.869519 3.556939 2.568166 14 H 2.377128 2.755132 3.331387 3.558587 2.536370 15 H 3.558390 3.331699 2.755160 2.377266 4.332109 16 H 3.556104 3.869286 3.384107 2.369597 4.355045 6 7 8 9 10 6 H 0.000000 7 H 2.445852 0.000000 8 H 4.278212 2.483603 0.000000 9 H 3.830087 3.095503 1.811240 0.000000 10 H 3.095635 3.830173 3.687724 2.079990 0.000000 11 C 3.437454 3.897828 3.668066 2.884371 2.332901 12 C 3.898217 3.437148 2.568868 2.333277 2.883582 13 H 4.134168 4.815623 4.355841 3.220712 2.276147 14 H 3.141521 3.993228 4.332152 3.753498 2.985791 15 H 3.994039 3.141224 2.536331 2.985952 3.752954 16 H 4.815731 4.133976 2.568543 2.276145 3.219331 11 12 13 14 15 11 C 0.000000 12 C 1.381745 0.000000 13 H 1.082766 2.149126 0.000000 14 H 1.083319 2.146837 1.818608 0.000000 15 H 2.146829 1.083330 3.083551 2.486204 0.000000 16 H 2.149084 1.082825 2.494097 3.083622 1.818795 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 0.378353 -1.410346 0.509880 2 6 0 1.259626 -0.706644 -0.285102 3 6 0 1.260715 0.704482 -0.285296 4 6 0 0.380978 1.409926 0.509788 5 1 0 0.263622 -2.480678 0.401380 6 1 0 1.845419 -1.224604 -1.043983 7 1 0 1.846955 1.221247 -1.044670 8 1 0 0.268040 2.480410 0.400952 9 1 0 0.065620 1.040161 1.480442 10 1 0 0.063253 -1.039828 1.480438 11 6 0 -1.457018 -0.689730 -0.254103 12 6 0 -1.455867 0.692015 -0.253932 13 1 0 -1.985435 -1.245616 0.510193 14 1 0 -1.293459 -1.241993 -1.171619 15 1 0 -1.291628 1.244211 -1.171378 16 1 0 -1.983113 1.248479 0.510836 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992973 3.8661802 2.4558357 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.714983578287 -2.665167532525 0.963533674569 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.380347721632 -1.335364363610 -0.538764660425 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 C3 Shell 3 SP 6 bf 9 - 12 2.382406193332 1.331278268852 -0.539131960728 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 C4 Shell 4 SP 6 bf 13 - 16 0.719943985496 2.664374000893 0.963360014943 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 17 - 17 0.498173325273 -4.687802906352 0.758498931788 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 3.487337339115 -2.314167102539 -1.972841478126 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 H7 Shell 7 S 6 bf 19 - 19 3.490239519562 2.307822523536 -1.974139384797 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 H8 Shell 8 S 6 bf 20 - 20 0.506521906069 4.687295689309 0.757688539720 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 H9 Shell 9 S 6 bf 21 - 21 0.124003714483 1.965619243423 2.797630167463 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 0.119531696124 -1.964990418028 2.797622450404 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 -2.753364514233 -1.303401379817 -0.480185640337 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 C12 Shell 12 SP 6 bf 27 - 30 -2.751189060634 1.307718025328 -0.479861650852 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 31 - 31 -3.751927678737 -2.353873780588 0.964125264489 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 H14 Shell 14 S 6 bf 32 - 32 -2.444283971163 -2.347026512304 -2.214038579300 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 H15 Shell 15 S 6 bf 33 - 33 -2.440823453171 2.351217249432 -2.213584324273 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 -3.747539820836 2.359283899388 0.965339749610 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 144.0478506163 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: "\\icnas4.cc.ic.ac.uk\mp3214\3rdyearcomp\Exercise 1\TSFINAL.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) = 0.112860227994 A.U. after 2 cycles NFock= 1 Conv=0.55D-09 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.53D-01 Max=3.92D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.89D-03 Max=3.26D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.41D-04 Max=8.91D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.45D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.48D-07 Max=1.94D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 19 RMS=4.01D-08 Max=2.49D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=6.40D-09 Max=8.78D-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 -0.95266 -0.92620 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65650 -0.61926 -0.58825 -0.53047 -0.51236 Alpha occ. eigenvalues -- -0.50173 -0.46229 -0.46104 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03066 0.09826 0.18495 0.19366 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 -0.95266 -0.92620 -0.80596 -0.75184 1 1 C 1S 0.34936 -0.08907 0.47061 0.36868 0.04141 2 1PX 0.04155 -0.11785 0.05609 -0.05857 0.16477 3 1PY 0.09841 -0.03971 -0.01119 -0.08488 0.02293 4 1PZ -0.05787 0.03542 -0.05760 0.12107 -0.05060 5 2 C 1S 0.42075 -0.30384 0.28804 -0.26965 0.18313 6 1PX -0.08914 -0.01594 -0.08327 -0.15004 0.01590 7 1PY 0.06861 -0.06952 -0.20451 -0.20378 -0.12114 8 1PZ 0.05900 -0.01159 0.06472 0.17742 0.00878 9 3 C 1S 0.42079 -0.30413 -0.28765 -0.26967 -0.18318 10 1PX -0.08923 -0.01574 0.08294 -0.14967 -0.01615 11 1PY -0.06843 0.06933 -0.20479 0.20405 -0.12109 12 1PZ 0.05904 -0.01169 -0.06471 0.17741 -0.00867 13 4 C 1S 0.34937 -0.08962 -0.47054 0.36864 -0.04134 14 1PX 0.04139 -0.11778 -0.05596 -0.05839 -0.16470 15 1PY -0.09850 0.03992 -0.01111 0.08497 0.02320 16 1PZ -0.05787 0.03550 0.05757 0.12107 0.05069 17 5 H 1S 0.12145 -0.01616 0.22681 0.21654 -0.00735 18 6 H 1S 0.13870 -0.12354 0.13528 -0.18307 0.11906 19 7 H 1S 0.13873 -0.12367 -0.13512 -0.18309 -0.11910 20 8 H 1S 0.12145 -0.01642 -0.22681 0.21649 0.00735 21 9 H 1S 0.16154 -0.00792 -0.17524 0.23631 0.03392 22 10 H 1S 0.16153 -0.00768 0.17520 0.23631 -0.03385 23 11 C 1S 0.27704 0.50628 0.11908 -0.12790 -0.40899 24 1PX 0.04599 -0.04472 0.03279 0.05730 0.03720 25 1PY 0.06281 0.14400 -0.08528 -0.08320 0.27846 26 1PZ 0.01255 -0.00510 0.01092 0.06219 0.00327 27 12 C 1S 0.27702 0.50612 -0.11963 -0.12800 0.40905 28 1PX 0.04588 -0.04500 -0.03286 0.05743 -0.03673 29 1PY -0.06290 -0.14405 -0.08506 0.08302 0.27845 30 1PZ 0.01253 -0.00515 -0.01091 0.06219 -0.00318 31 13 H 1S 0.11318 0.21075 0.07920 -0.01902 -0.28974 32 14 H 1S 0.11894 0.19670 0.08198 -0.05936 -0.27197 33 15 H 1S 0.11893 0.19659 -0.08220 -0.05942 0.27197 34 16 H 1S 0.11317 0.21063 -0.07943 -0.01907 0.28972 6 7 8 9 10 O O O O O Eigenvalues -- -0.65650 -0.61926 -0.58825 -0.53047 -0.51236 1 1 C 1S -0.23982 -0.06012 -0.00923 -0.00422 -0.02877 2 1PX 0.15002 -0.01514 -0.08316 -0.24097 0.00970 3 1PY 0.11899 0.34628 -0.09855 -0.04798 0.04879 4 1PZ -0.25302 0.15525 0.15891 0.30690 -0.14769 5 2 C 1S 0.28064 -0.00141 0.02508 -0.01994 0.01974 6 1PX 0.07038 -0.12998 0.20767 0.18682 -0.14007 7 1PY -0.16673 0.29738 0.03787 0.28588 0.05565 8 1PZ -0.11737 0.23161 -0.13223 -0.16028 0.07078 9 3 C 1S -0.28063 -0.00138 0.02507 -0.01988 0.01979 10 1PX -0.07052 -0.13041 0.20753 0.18631 -0.14020 11 1PY -0.16658 -0.29710 -0.03825 -0.28621 -0.05541 12 1PZ 0.11747 0.23175 -0.13221 -0.16022 0.07091 13 4 C 1S 0.23982 -0.06011 -0.00919 -0.00424 -0.02875 14 1PX -0.14972 -0.01567 -0.08290 -0.24076 0.00954 15 1PY 0.11933 -0.34626 0.09868 0.04830 -0.04920 16 1PZ 0.25308 0.15538 0.15889 0.30703 -0.14758 17 5 H 1S -0.18745 -0.26314 0.05768 0.03536 -0.03374 18 6 H 1S 0.25966 -0.24394 0.13825 0.04729 -0.10224 19 7 H 1S -0.25963 -0.24395 0.13819 0.04732 -0.10227 20 8 H 1S 0.18745 -0.26317 0.05765 0.03520 -0.03399 21 9 H 1S 0.24393 0.14807 0.10466 0.23696 -0.10505 22 10 H 1S -0.24390 0.14803 0.10467 0.23689 -0.10522 23 11 C 1S 0.14373 -0.01028 -0.00303 -0.02074 -0.02214 24 1PX -0.03194 0.00567 -0.20044 0.10980 -0.11618 25 1PY -0.09359 0.09575 -0.04450 -0.19051 -0.56138 26 1PZ -0.04977 0.13612 0.42614 -0.22199 0.02964 27 12 C 1S -0.14369 -0.01034 -0.00301 -0.02070 -0.02206 28 1PX 0.03171 0.00553 -0.20030 0.11007 -0.11520 29 1PY -0.09362 -0.09583 0.04473 0.19041 0.56159 30 1PZ 0.04964 0.13614 0.42618 -0.22200 0.02979 31 13 H 1S 0.07764 0.02106 0.28215 -0.07469 0.25519 32 14 H 1S 0.12471 -0.11902 -0.24213 0.19860 0.17014 33 15 H 1S -0.12463 -0.11910 -0.24211 0.19865 0.17019 34 16 H 1S -0.07761 0.02107 0.28219 -0.07469 0.25517 11 12 13 14 15 O O O O O Eigenvalues -- -0.50173 -0.46229 -0.46104 -0.44022 -0.42925 1 1 C 1S 0.05078 -0.00776 0.05253 0.00575 0.01052 2 1PX 0.08781 0.31127 0.11851 0.07409 0.10584 3 1PY 0.48460 0.04654 -0.01096 -0.33004 -0.05687 4 1PZ 0.11736 0.23073 -0.29136 -0.03742 -0.23669 5 2 C 1S 0.06363 0.02406 -0.06524 0.04693 -0.02030 6 1PX -0.14301 0.28811 -0.24684 0.04263 -0.14728 7 1PY 0.00442 -0.18548 0.02273 0.38705 -0.00546 8 1PZ 0.20129 0.27313 0.21069 0.19853 0.13730 9 3 C 1S -0.06365 0.02207 0.06590 0.04701 0.02022 10 1PX 0.14263 0.28111 0.25537 0.04238 0.14687 11 1PY 0.00375 0.18437 0.02807 -0.38704 -0.00532 12 1PZ -0.20158 0.27893 -0.20261 0.19842 -0.13786 13 4 C 1S -0.05077 -0.00629 -0.05274 0.00572 -0.01050 14 1PX -0.08738 0.31456 -0.10894 0.07448 -0.10609 15 1PY 0.48476 -0.04628 -0.01218 0.32978 -0.05704 16 1PZ -0.11761 0.22163 0.29829 -0.03709 0.23671 17 5 H 1S -0.34727 -0.08593 0.05253 0.26974 0.06240 18 6 H 1S -0.12711 0.05853 -0.27166 -0.22261 -0.16172 19 7 H 1S 0.12697 0.05052 0.27344 -0.22230 0.16199 20 8 H 1S 0.34736 -0.08407 -0.05521 0.26960 -0.06272 21 9 H 1S -0.18667 0.08819 0.20196 -0.15830 0.18458 22 10 H 1S 0.18662 0.09441 -0.19913 -0.15863 -0.18437 23 11 C 1S 0.02235 0.01002 0.00122 0.00356 0.00031 24 1PX -0.00019 -0.30498 0.11466 -0.16841 -0.15866 25 1PY -0.00375 -0.03382 -0.00239 0.10884 -0.00085 26 1PZ 0.04547 -0.18552 -0.27254 -0.04924 0.37582 27 12 C 1S -0.02241 0.01005 -0.00091 0.00358 -0.00033 28 1PX 0.00035 -0.30124 -0.12378 -0.16845 0.15869 29 1PY -0.00335 0.03442 -0.00123 -0.10855 -0.00109 30 1PZ -0.04529 -0.19382 0.26686 -0.04958 -0.37572 31 13 H 1S 0.03500 0.02816 -0.20498 -0.00876 0.28240 32 14 H 1S -0.02438 0.08860 0.20109 -0.03142 -0.27953 33 15 H 1S 0.02442 0.09480 -0.19833 -0.03116 0.27942 34 16 H 1S -0.03485 0.02176 0.20578 -0.00902 -0.28243 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01732 0.03066 0.09826 1 1 C 1S 0.05720 -0.04491 -0.08130 -0.01831 0.04926 2 1PX -0.46752 0.03887 0.47968 -0.02973 -0.34796 3 1PY 0.16017 -0.03951 -0.14508 -0.00657 0.09851 4 1PZ -0.26473 -0.04049 0.28368 -0.02120 -0.17993 5 2 C 1S 0.00054 0.00636 -0.00425 0.01677 0.05367 6 1PX -0.20385 0.34339 -0.22915 0.34339 0.30365 7 1PY 0.03521 -0.02235 0.04749 -0.00946 -0.00308 8 1PZ -0.25177 0.29872 -0.20931 0.29233 0.29856 9 3 C 1S -0.00044 0.00638 -0.00425 -0.01677 -0.05368 10 1PX 0.20938 0.34034 -0.22868 -0.34403 -0.30379 11 1PY 0.03533 0.02134 -0.04720 -0.00911 -0.00269 12 1PZ 0.25637 0.29445 -0.20866 -0.29261 -0.29837 13 4 C 1S -0.05787 -0.04401 -0.08129 0.01811 -0.04926 14 1PX 0.46853 0.03152 0.48003 0.03073 0.34803 15 1PY 0.16002 0.03694 0.14435 -0.00628 0.09796 16 1PZ 0.26387 -0.04449 0.28343 0.02182 0.17978 17 5 H 1S -0.04128 0.00902 0.00709 -0.00186 0.02131 18 6 H 1S 0.05366 -0.00712 -0.03353 -0.01098 -0.00095 19 7 H 1S -0.05380 -0.00616 -0.03358 0.01098 0.00106 20 8 H 1S 0.04138 0.00837 0.00708 0.00187 -0.02128 21 9 H 1S -0.00738 -0.09690 0.01196 0.07274 0.01734 22 10 H 1S 0.00585 -0.09714 0.01211 -0.07276 -0.01734 23 11 C 1S -0.02495 0.07533 0.04528 0.07019 -0.05851 24 1PX 0.22166 0.47537 0.21350 0.48718 -0.34842 25 1PY 0.02168 -0.10062 -0.04228 -0.07078 0.05665 26 1PZ 0.11057 0.18514 0.09072 0.19729 -0.14666 27 12 C 1S 0.02612 0.07493 0.04545 -0.07008 0.05847 28 1PX -0.21417 0.47907 0.21472 -0.48695 0.34847 29 1PY 0.02371 0.09941 0.04202 -0.06983 0.05602 30 1PZ -0.10760 0.18664 0.09113 -0.19700 0.14652 31 13 H 1S -0.05208 0.01053 0.04859 -0.04306 -0.00075 32 14 H 1S -0.07551 0.02405 0.04278 -0.03121 0.00191 33 15 H 1S 0.07592 0.02298 0.04271 0.03135 -0.00199 34 16 H 1S 0.05222 0.00960 0.04847 0.04310 0.00079 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20970 0.21010 0.21629 1 1 C 1S 0.03967 -0.14399 -0.02896 -0.01886 -0.14553 2 1PX 0.13036 -0.22022 -0.00096 -0.00916 -0.10959 3 1PY 0.22583 -0.08884 0.00240 -0.03969 -0.40395 4 1PZ -0.02719 0.31198 -0.00523 -0.01828 -0.08022 5 2 C 1S 0.14338 0.07219 -0.00651 0.02382 0.24198 6 1PX 0.05777 -0.29675 0.00657 -0.00105 -0.07226 7 1PY 0.56924 -0.06180 -0.03682 -0.01758 -0.15049 8 1PZ -0.04765 0.29508 0.00631 0.00459 0.06966 9 3 C 1S -0.14349 0.07217 0.00596 0.02406 0.24202 10 1PX -0.05660 -0.29650 -0.00660 -0.00119 -0.07235 11 1PY 0.56926 0.06274 -0.03721 0.01670 0.15092 12 1PZ 0.04722 0.29537 -0.00642 0.00445 0.06986 13 4 C 1S -0.03946 -0.14403 0.02941 -0.01822 -0.14545 14 1PX -0.12977 -0.22012 0.00121 -0.00912 -0.10926 15 1PY 0.22591 0.08955 0.00149 0.03977 0.40402 16 1PZ 0.02700 0.31202 0.00566 -0.01816 -0.07959 17 5 H 1S 0.24686 0.04569 0.02690 -0.02777 -0.29819 18 6 H 1S 0.11061 0.31072 -0.01425 -0.02082 -0.16619 19 7 H 1S -0.11082 0.31065 0.01469 -0.02053 -0.16600 20 8 H 1S -0.24689 0.04546 -0.02627 -0.02837 -0.29810 21 9 H 1S 0.07518 -0.20587 -0.01992 0.03819 0.28578 22 10 H 1S -0.07517 -0.20596 0.01901 0.03864 0.28658 23 11 C 1S 0.01086 0.00309 0.20556 -0.02249 -0.01619 24 1PX 0.00027 0.01144 0.06665 0.17319 -0.00040 25 1PY 0.02358 -0.00185 0.62710 0.02843 0.01618 26 1PZ 0.00047 -0.00453 0.03080 -0.39892 0.04747 27 12 C 1S -0.01086 0.00308 -0.20486 -0.02730 -0.01617 28 1PX -0.00023 0.01142 -0.06959 0.17140 -0.00040 29 1PY 0.02358 0.00186 0.62781 -0.01417 -0.01619 30 1PZ -0.00048 -0.00454 -0.02144 -0.39959 0.04742 31 13 H 1S 0.00910 0.00539 0.16059 0.41427 -0.02775 32 14 H 1S 0.00328 -0.00745 0.17081 -0.36390 0.06309 33 15 H 1S -0.00329 -0.00746 -0.16251 -0.36764 0.06305 34 16 H 1S -0.00908 0.00538 -0.17019 0.41051 -0.02772 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 -0.21350 -0.16716 0.39961 -0.00863 -0.18655 2 1PX -0.23210 0.01943 -0.04599 -0.01073 0.05120 3 1PY -0.03865 -0.11556 -0.14287 0.01556 0.36977 4 1PZ 0.34138 -0.15145 0.14466 -0.01123 0.00776 5 2 C 1S 0.35253 0.33998 -0.00582 -0.07364 -0.15121 6 1PX -0.24866 0.13171 0.05858 -0.04246 0.07853 7 1PY -0.03105 0.05524 0.03315 0.00460 -0.28464 8 1PZ 0.17392 -0.15563 -0.08079 0.07027 -0.10175 9 3 C 1S -0.35214 -0.34039 -0.00664 0.07382 0.15153 10 1PX 0.24848 -0.13171 0.05800 0.04239 -0.07880 11 1PY -0.03125 0.05528 -0.03315 0.00468 -0.28423 12 1PZ -0.17393 0.15592 -0.08028 -0.07026 0.10165 13 4 C 1S 0.21337 0.16630 0.39973 0.00814 0.18662 14 1PX 0.23170 -0.01927 -0.04574 0.01075 -0.05070 15 1PY -0.03867 -0.11620 0.14260 0.01541 0.36975 16 1PZ -0.34144 0.15106 0.14497 0.01117 -0.00762 17 5 H 1S 0.14839 -0.00092 -0.38467 0.00050 0.43427 18 6 H 1S -0.04853 -0.39956 -0.05238 0.11396 -0.11059 19 7 H 1S 0.04820 0.40014 -0.05125 -0.11410 0.11009 20 8 H 1S -0.14877 0.00215 -0.38438 -0.00006 -0.43422 21 9 H 1S 0.20145 -0.31384 -0.32144 0.00316 -0.02485 22 10 H 1S -0.20123 0.31449 -0.32086 -0.00282 0.02460 23 11 C 1S -0.00718 -0.08889 0.09879 -0.47052 -0.02661 24 1PX 0.01920 0.03849 -0.02249 0.13208 -0.00506 25 1PY -0.00776 -0.02365 -0.06789 -0.03131 -0.04026 26 1PZ 0.00276 -0.01451 -0.01960 -0.06247 0.02914 27 12 C 1S 0.00720 0.08873 0.09941 0.47101 0.02664 28 1PX -0.01920 -0.03845 -0.02252 -0.13216 0.00497 29 1PY -0.00772 -0.02369 0.06779 -0.03074 -0.04023 30 1PZ -0.00276 0.01445 -0.01946 0.06240 -0.02914 31 13 H 1S 0.00310 0.07168 -0.07794 0.40765 -0.02338 32 14 H 1S 0.00440 0.03595 -0.10323 0.25260 0.01875 33 15 H 1S -0.00441 -0.03588 -0.10350 -0.25317 -0.01877 34 16 H 1S -0.00312 -0.07147 -0.07842 -0.40808 0.02333 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24446 0.24462 0.24928 1 1 C 1S 0.09221 0.00127 0.10166 0.31150 2 1PX 0.12646 0.00467 -0.04615 -0.02337 3 1PY -0.14318 0.02434 0.01124 0.08960 4 1PZ -0.22859 0.01046 0.05677 0.17350 5 2 C 1S -0.29835 -0.01259 0.01750 0.06278 6 1PX -0.06800 0.01036 0.03850 0.19787 7 1PY 0.24337 -0.02373 -0.01494 -0.05235 8 1PZ 0.12825 -0.01410 -0.02857 -0.26121 9 3 C 1S -0.29805 0.01257 0.01748 -0.06267 10 1PX -0.06820 -0.01043 0.03847 -0.19793 11 1PY -0.24354 -0.02372 0.01485 -0.05187 12 1PZ 0.12828 0.01415 -0.02859 0.26138 13 4 C 1S 0.09241 -0.00133 0.10162 -0.31188 14 1PX 0.12665 -0.00461 -0.04611 0.02348 15 1PY 0.14335 0.02442 -0.01117 0.08966 16 1PZ -0.22887 -0.01054 0.05678 -0.17374 17 5 H 1S -0.19885 0.02429 -0.06172 -0.10417 18 6 H 1S 0.39656 -0.01106 -0.05121 -0.28374 19 7 H 1S 0.39636 0.01111 -0.05117 0.28369 20 8 H 1S -0.19937 -0.02433 -0.06165 0.10427 21 9 H 1S 0.17216 0.01618 -0.12812 0.38465 22 10 H 1S 0.17196 -0.01604 -0.12816 -0.38418 23 11 C 1S -0.04506 0.10785 -0.35958 -0.06474 24 1PX 0.00381 0.16413 0.05266 -0.01044 25 1PY 0.03309 0.00522 0.27300 0.01617 26 1PZ 0.00748 -0.45106 0.04743 -0.00093 27 12 C 1S -0.04480 -0.10768 -0.35893 0.06477 28 1PX 0.00370 -0.16407 0.05191 0.01046 29 1PY -0.03311 0.00550 -0.27295 0.01617 30 1PZ 0.00740 0.45112 0.04765 0.00095 31 13 H 1S 0.04079 0.27084 0.33187 0.05574 32 14 H 1S 0.04557 -0.42646 0.37440 0.05681 33 15 H 1S 0.04535 0.42631 0.37417 -0.05683 34 16 H 1S 0.04063 -0.27104 0.33103 -0.05578 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12398 2 1PX -0.03120 0.98515 3 1PY -0.03044 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0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 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 1PX 1.00953 7 1PY 0.00000 0.99314 8 1PZ 0.00000 0.00000 1.05072 9 3 C 1S 0.00000 0.00000 0.00000 1.10057 10 1PX 0.00000 0.00000 0.00000 0.00000 1.00958 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 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 1PY 0.99303 12 1PZ 0.00000 1.05067 13 4 C 1S 0.00000 0.00000 1.12397 14 1PX 0.00000 0.00000 0.00000 0.98521 15 1PY 0.00000 0.00000 0.00000 0.00000 1.08813 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.07117 17 5 H 1S 0.00000 0.86535 18 6 H 1S 0.00000 0.00000 0.86249 19 7 H 1S 0.00000 0.00000 0.00000 0.86250 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86533 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 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 0.85080 22 10 H 1S 0.00000 0.85079 23 11 C 1S 0.00000 0.00000 1.11899 24 1PX 0.00000 0.00000 0.00000 1.02288 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02274 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 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 1.11574 27 12 C 1S 0.00000 1.11901 28 1PX 0.00000 0.00000 1.02282 29 1PY 0.00000 0.00000 0.00000 1.02277 30 1PZ 0.00000 0.00000 0.00000 0.00000 1.11570 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 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 13 H 1S 0.86255 32 14 H 1S 0.00000 0.85615 33 15 H 1S 0.00000 0.00000 0.85615 34 16 H 1S 0.00000 0.00000 0.00000 0.86255 Gross orbital populations: 1 1 1 C 1S 1.12398 2 1PX 0.98515 3 1PY 1.08815 4 1PZ 1.07111 5 2 C 1S 1.10057 6 1PX 1.00953 7 1PY 0.99314 8 1PZ 1.05072 9 3 C 1S 1.10057 10 1PX 1.00958 11 1PY 0.99303 12 1PZ 1.05067 13 4 C 1S 1.12397 14 1PX 0.98521 15 1PY 1.08813 16 1PZ 1.07117 17 5 H 1S 0.86535 18 6 H 1S 0.86249 19 7 H 1S 0.86250 20 8 H 1S 0.86533 21 9 H 1S 0.85080 22 10 H 1S 0.85079 23 11 C 1S 1.11899 24 1PX 1.02288 25 1PY 1.02274 26 1PZ 1.11574 27 12 C 1S 1.11901 28 1PX 1.02282 29 1PY 1.02277 30 1PZ 1.11570 31 13 H 1S 0.86255 32 14 H 1S 0.85615 33 15 H 1S 0.85615 34 16 H 1S 0.86255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268391 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.153961 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.153857 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.268478 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.865350 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862488 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862501 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865334 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850802 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850792 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280352 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.280289 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 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 C 0.000000 0.000000 0.000000 0.000000 13 H 0.862553 0.000000 0.000000 0.000000 14 H 0.000000 0.856151 0.000000 0.000000 15 H 0.000000 0.000000 0.856149 0.000000 16 H 0.000000 0.000000 0.000000 0.862553 Mulliken charges: 1 1 C -0.268391 2 C -0.153961 3 C -0.153857 4 C -0.268478 5 H 0.134650 6 H 0.137512 7 H 0.137499 8 H 0.134666 9 H 0.149198 10 H 0.149208 11 C -0.280352 12 C -0.280289 13 H 0.137447 14 H 0.143849 15 H 0.143851 16 H 0.137447 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015466 2 C -0.016449 3 C -0.016358 4 C 0.015386 11 C 0.000944 12 C 0.001010 APT charges: 1 1 C -0.219612 2 C -0.194492 3 C -0.194263 4 C -0.219835 5 H 0.154911 6 H 0.154308 7 H 0.154250 8 H 0.154921 9 H 0.122238 10 H 0.122206 11 C -0.303822 12 C -0.303652 13 H 0.150727 14 H 0.135681 15 H 0.135668 16 H 0.150690 Sum of APT charges = -0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.057506 2 C -0.040184 3 C -0.040013 4 C 0.057325 11 C -0.017414 12 C -0.017294 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5317 Y= 0.0003 Z= 0.1477 Tot= 0.5519 N-N= 1.440478506163D+02 E-N=-2.461457318713D+02 KE=-2.102708068668D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057665 -1.075212 2 O -0.952665 -0.971432 3 O -0.926198 -0.941244 4 O -0.805964 -0.818332 5 O -0.751838 -0.777569 6 O -0.656503 -0.680213 7 O -0.619263 -0.613090 8 O -0.588246 -0.586487 9 O -0.530474 -0.499594 10 O -0.512359 -0.489816 11 O -0.501731 -0.505130 12 O -0.462293 -0.453835 13 O -0.461040 -0.480575 14 O -0.440220 -0.447708 15 O -0.429249 -0.457714 16 O -0.327547 -0.360860 17 O -0.325329 -0.354730 18 V 0.017324 -0.260071 19 V 0.030663 -0.254567 20 V 0.098259 -0.218330 21 V 0.184945 -0.168033 22 V 0.193657 -0.188128 23 V 0.209704 -0.151708 24 V 0.210097 -0.237059 25 V 0.216293 -0.211600 26 V 0.218226 -0.178913 27 V 0.224921 -0.243691 28 V 0.229014 -0.244546 29 V 0.234959 -0.245852 30 V 0.238254 -0.189015 31 V 0.239728 -0.207085 32 V 0.244456 -0.201753 33 V 0.244620 -0.228606 34 V 0.249281 -0.209643 Total kinetic energy from orbitals=-2.102708068668D+01 Exact polarizability: 62.762 0.005 67.152 -6.714 0.007 33.562 Approx polarizability: 52.479 0.006 60.146 -7.643 0.008 24.975 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 --- -948.8105 -1.1042 -0.7938 -0.1975 -0.0064 3.3455 Low frequencies --- 3.9615 145.0415 200.5379 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5122104 4.9015814 3.6308915 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 -- -948.8105 145.0414 200.5379 Red. masses -- 6.8330 2.0453 4.7286 Frc consts -- 3.6242 0.0254 0.1120 IR Inten -- 15.7182 0.5775 2.1964 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 6 -0.03 -0.11 0.04 0.01 0.02 -0.05 0.12 -0.08 0.06 3 6 -0.03 0.11 0.04 -0.01 0.02 0.05 -0.12 -0.08 -0.06 4 6 0.33 0.09 0.09 -0.07 -0.05 0.05 -0.24 -0.15 -0.11 5 1 0.10 -0.06 0.07 0.06 -0.04 -0.14 0.26 -0.14 0.10 6 1 -0.10 0.05 -0.13 0.00 0.08 -0.10 0.22 -0.04 0.12 7 1 -0.10 -0.05 -0.13 0.00 0.08 0.10 -0.22 -0.04 -0.12 8 1 0.10 0.06 0.07 -0.06 -0.04 0.14 -0.26 -0.14 -0.10 9 1 -0.25 -0.07 -0.17 -0.10 -0.12 0.02 -0.03 -0.10 -0.01 10 1 -0.25 0.07 -0.17 0.10 -0.12 -0.02 0.03 -0.10 0.01 11 6 -0.31 0.14 -0.12 -0.07 0.04 0.16 -0.02 0.21 -0.09 12 6 -0.31 -0.14 -0.12 0.07 0.04 -0.16 0.02 0.21 0.09 13 1 0.19 -0.05 0.08 -0.02 0.28 0.37 0.09 0.09 -0.12 14 1 0.19 -0.05 0.08 -0.20 -0.21 0.29 0.17 0.30 -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 -- 272.3803 355.1544 406.8958 Red. masses -- 2.6569 2.7477 2.0294 Frc consts -- 0.1161 0.2042 0.1980 IR Inten -- 0.4115 0.6353 1.2572 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 6 -0.14 0.00 -0.09 0.13 0.00 -0.04 0.11 0.03 0.12 3 6 -0.14 0.00 -0.09 0.13 0.00 -0.04 -0.11 0.03 -0.12 4 6 0.03 -0.07 0.16 -0.02 -0.22 0.01 0.05 0.01 0.06 5 1 0.03 0.06 0.35 -0.09 0.21 0.26 0.06 0.00 -0.09 6 1 -0.33 -0.04 -0.21 0.19 -0.11 0.10 0.39 -0.01 0.36 7 1 -0.33 0.04 -0.21 0.19 0.11 0.10 -0.39 -0.01 -0.36 8 1 0.03 -0.06 0.35 -0.09 -0.21 0.26 -0.06 0.00 0.09 9 1 0.13 -0.22 0.14 -0.02 -0.47 -0.07 0.29 -0.02 0.13 10 1 0.13 0.22 0.14 -0.02 0.47 -0.07 -0.28 -0.02 -0.13 11 6 0.10 0.00 -0.07 -0.11 0.00 0.00 -0.11 -0.03 -0.02 12 6 0.10 0.00 -0.07 -0.11 0.00 0.00 0.11 -0.03 0.02 13 1 0.03 -0.01 -0.13 -0.09 -0.01 0.01 -0.17 0.03 -0.01 14 1 0.20 0.00 -0.06 -0.09 -0.01 0.01 -0.18 -0.06 -0.01 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 -- 467.4071 592.4541 662.0115 Red. masses -- 3.6317 2.3567 1.0869 Frc consts -- 0.4675 0.4874 0.2807 IR Inten -- 3.5535 3.2338 6.0031 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 6 -0.08 0.04 -0.07 -0.12 0.13 0.13 0.00 0.00 0.02 3 6 0.08 0.04 0.07 0.12 0.13 -0.13 0.00 0.00 0.02 4 6 -0.09 0.02 -0.08 0.03 -0.09 -0.07 -0.01 -0.01 0.01 5 1 0.09 0.02 0.17 0.14 -0.08 -0.30 -0.02 0.01 0.02 6 1 -0.25 0.07 -0.22 -0.22 0.05 0.08 -0.03 0.00 -0.01 7 1 0.25 0.07 0.22 0.22 0.04 -0.08 -0.03 0.00 -0.01 8 1 -0.09 0.02 -0.17 -0.14 -0.08 0.30 -0.02 -0.01 0.02 9 1 -0.01 0.13 0.00 0.10 -0.48 -0.17 0.02 -0.02 0.02 10 1 0.01 0.13 0.00 -0.10 -0.48 0.17 0.02 0.02 0.02 11 6 -0.27 -0.07 -0.11 0.01 0.00 0.00 0.02 0.00 -0.05 12 6 0.27 -0.07 0.11 -0.01 0.00 0.00 0.02 0.00 -0.05 13 1 -0.30 -0.06 -0.14 0.00 0.00 -0.01 0.41 0.08 0.29 14 1 -0.29 -0.05 -0.11 0.04 0.01 0.00 -0.47 -0.07 -0.08 15 1 0.29 -0.05 0.11 -0.04 0.01 0.00 -0.47 0.08 -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 -- 712.9412 796.7695 863.1192 Red. masses -- 1.1619 1.2233 1.0314 Frc consts -- 0.3480 0.4576 0.4527 IR Inten -- 23.7502 0.0023 9.0603 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 6 0.05 0.01 0.03 -0.07 0.02 -0.03 -0.01 0.00 0.00 3 6 0.05 -0.01 0.03 0.07 0.02 0.03 -0.01 0.00 0.00 4 6 0.00 -0.04 0.02 0.02 -0.03 0.03 0.00 0.00 0.00 5 1 -0.32 0.10 -0.31 0.40 -0.11 0.33 0.00 0.00 0.00 6 1 -0.28 0.02 -0.24 0.05 0.01 0.06 0.03 0.00 0.03 7 1 -0.28 -0.02 -0.24 -0.05 0.01 -0.06 0.03 0.00 0.03 8 1 -0.32 -0.10 -0.31 -0.40 -0.11 -0.33 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 0.29 -0.16 0.18 -0.36 0.14 -0.20 0.02 0.01 0.01 11 6 -0.03 0.00 -0.02 0.02 0.01 0.01 -0.01 0.00 0.03 12 6 -0.03 0.00 -0.02 -0.02 0.01 -0.01 -0.01 0.00 0.03 13 1 -0.04 -0.01 -0.04 0.06 0.02 0.04 0.22 -0.42 -0.16 14 1 0.01 0.02 -0.02 0.03 -0.02 0.03 -0.04 0.42 -0.26 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 -- 897.9296 924.1839 927.0067 Red. masses -- 1.2697 1.1336 1.0662 Frc consts -- 0.6032 0.5705 0.5398 IR Inten -- 8.9361 26.7543 0.8809 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 6 -0.01 0.04 -0.04 0.04 0.02 0.04 -0.01 0.00 0.01 3 6 -0.01 -0.04 -0.04 0.04 -0.02 0.04 0.01 0.00 -0.01 4 6 0.03 -0.01 0.05 -0.01 -0.04 -0.01 0.00 0.00 0.00 5 1 0.32 -0.02 -0.06 0.45 -0.03 0.03 -0.01 0.00 0.02 6 1 0.20 -0.06 0.19 -0.33 0.02 -0.27 0.00 -0.02 0.03 7 1 0.20 0.06 0.20 -0.34 -0.02 -0.27 0.00 -0.02 -0.03 8 1 0.32 0.02 -0.06 0.45 0.03 0.02 0.01 0.00 -0.02 9 1 0.27 0.26 0.21 -0.27 0.11 -0.05 -0.04 0.01 -0.02 10 1 0.27 -0.26 0.21 -0.27 -0.11 -0.05 0.04 0.01 0.02 11 6 -0.05 -0.04 -0.03 0.00 -0.01 0.01 0.01 0.00 -0.05 12 6 -0.05 0.04 -0.03 0.00 0.01 0.01 -0.01 0.00 0.05 13 1 -0.21 0.03 -0.10 -0.07 -0.02 -0.05 0.45 -0.02 0.25 14 1 -0.23 -0.01 -0.07 -0.09 0.02 -0.03 -0.46 0.02 -0.13 15 1 -0.24 0.01 -0.07 -0.10 -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 -- 954.6855 973.5179 1035.6124 Red. masses -- 1.3242 1.4213 1.1319 Frc consts -- 0.7111 0.7936 0.7153 IR Inten -- 5.4558 2.0777 0.7674 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 6 0.04 -0.02 0.03 -0.10 0.02 -0.08 0.01 0.02 0.02 3 6 0.04 0.02 0.03 0.10 0.02 0.08 -0.01 0.02 -0.02 4 6 -0.01 0.10 -0.03 -0.02 -0.02 -0.02 0.03 -0.03 0.02 5 1 -0.04 -0.11 0.42 -0.17 0.01 -0.05 0.19 -0.08 0.27 6 1 -0.10 0.11 -0.17 0.48 -0.03 0.42 0.03 0.07 0.00 7 1 -0.10 -0.11 -0.17 -0.48 -0.03 -0.42 -0.03 0.07 0.00 8 1 -0.04 0.11 0.42 0.17 0.01 0.05 -0.20 -0.08 -0.27 9 1 0.31 -0.23 -0.01 -0.20 0.00 -0.07 -0.39 -0.02 -0.12 10 1 0.31 0.23 -0.01 0.20 0.00 0.07 0.39 -0.02 0.12 11 6 -0.02 -0.03 -0.01 -0.01 0.00 0.00 0.04 0.00 0.02 12 6 -0.02 0.03 -0.01 0.01 0.00 0.00 -0.04 0.00 -0.02 13 1 -0.21 0.02 -0.10 0.00 -0.02 -0.01 -0.28 0.05 -0.16 14 1 -0.21 0.02 -0.07 0.04 0.01 0.00 -0.29 0.10 -0.10 15 1 -0.20 -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 -- 1047.8510 1092.2837 1092.6778 Red. masses -- 1.4823 1.2151 1.3294 Frc consts -- 0.9589 0.8542 0.9351 IR Inten -- 10.1446 109.5997 3.8121 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.10 0.04 0.05 -0.01 0.04 0.07 -0.04 0.04 2 6 0.01 -0.06 -0.07 0.00 -0.02 -0.02 -0.01 0.01 -0.01 3 6 -0.01 -0.06 0.07 0.00 0.01 -0.03 0.01 0.02 0.00 4 6 -0.01 0.10 -0.04 0.06 0.02 0.05 -0.05 -0.03 -0.03 5 1 0.39 0.05 -0.28 -0.21 0.03 -0.14 -0.35 0.04 -0.11 6 1 0.04 -0.21 0.06 0.00 -0.07 0.01 0.00 0.07 -0.04 7 1 -0.04 -0.20 -0.06 0.00 0.05 0.00 0.00 0.08 0.04 8 1 -0.39 0.05 0.28 -0.29 -0.04 -0.16 0.28 0.02 0.07 9 1 0.15 -0.31 -0.10 -0.37 -0.07 -0.13 0.28 0.13 0.13 10 1 -0.15 -0.31 0.10 -0.29 0.03 -0.09 -0.37 0.14 -0.16 11 6 0.03 0.00 0.01 0.03 -0.01 0.02 0.09 -0.01 0.02 12 6 -0.03 0.00 -0.01 0.06 0.01 0.02 -0.08 -0.01 -0.02 13 1 -0.13 0.02 -0.08 -0.27 0.06 -0.14 -0.30 0.10 -0.15 14 1 -0.20 0.04 -0.05 -0.32 0.08 -0.10 -0.39 0.02 -0.08 15 1 0.20 0.04 0.05 -0.40 -0.09 -0.12 0.29 0.00 0.05 16 1 0.13 0.02 0.08 -0.34 -0.08 -0.17 0.22 0.08 0.11 22 23 24 A A A Frequencies -- 1132.3928 1176.4276 1247.8273 Red. masses -- 1.4927 1.2989 1.1551 Frc consts -- 1.1278 1.0592 1.0597 IR Inten -- 0.3247 3.2351 0.8777 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 6 0.00 0.00 0.00 -0.06 0.07 0.04 0.01 -0.03 -0.02 3 6 0.00 0.00 0.00 -0.06 -0.07 0.04 -0.01 -0.03 0.02 4 6 -0.01 0.00 0.00 0.03 -0.04 -0.02 0.05 0.00 -0.05 5 1 -0.03 0.00 -0.02 0.04 0.06 -0.14 -0.03 -0.01 0.08 6 1 -0.01 0.01 -0.01 0.20 0.60 -0.13 0.26 0.55 -0.22 7 1 0.01 0.01 0.01 0.20 -0.60 -0.13 -0.26 0.55 0.21 8 1 0.03 0.00 0.02 0.04 -0.06 -0.14 0.03 -0.01 -0.08 9 1 0.07 0.04 0.04 0.04 -0.17 -0.05 0.12 -0.20 -0.10 10 1 -0.07 0.04 -0.04 0.04 0.17 -0.05 -0.12 -0.20 0.10 11 6 -0.05 0.00 0.14 0.01 0.00 0.00 -0.01 0.00 0.00 12 6 0.05 0.00 -0.14 0.01 0.00 0.00 0.01 0.00 0.00 13 1 0.14 -0.46 -0.12 -0.05 0.01 -0.03 0.04 0.00 0.03 14 1 -0.03 0.44 -0.17 -0.04 0.00 -0.01 0.01 0.01 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 -- 1298.0803 1306.1303 1324.1578 Red. masses -- 1.1637 1.0427 1.1123 Frc consts -- 1.1553 1.0481 1.1491 IR Inten -- 4.1924 0.3263 23.9110 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 6 0.04 -0.04 -0.05 -0.01 0.00 0.01 0.00 0.00 0.00 3 6 0.04 0.04 -0.05 -0.01 0.00 0.01 0.00 0.00 0.00 4 6 -0.02 -0.01 0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 5 1 -0.16 -0.01 0.30 0.04 0.00 0.02 -0.01 0.00 0.02 6 1 0.18 0.29 -0.16 0.00 -0.01 0.01 0.00 0.01 0.00 7 1 0.18 -0.30 -0.16 0.00 0.01 0.01 0.00 0.01 0.00 8 1 -0.16 0.01 0.30 0.04 0.00 0.02 0.01 0.00 -0.02 9 1 -0.19 0.42 0.12 0.04 0.02 0.01 -0.01 -0.02 -0.01 10 1 -0.19 -0.42 0.12 0.04 -0.02 0.01 0.01 -0.02 0.01 11 6 -0.01 0.00 0.00 0.00 0.04 0.00 0.01 0.07 0.00 12 6 -0.01 0.00 0.00 0.00 -0.04 0.00 -0.01 0.07 0.00 13 1 0.03 0.00 0.02 -0.08 0.43 0.23 0.07 -0.39 -0.28 14 1 0.02 0.01 0.00 0.11 0.44 -0.22 -0.15 -0.41 0.26 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 0.29 28 29 30 A A A Frequencies -- 1328.2447 1388.6975 1443.9555 Red. masses -- 1.1035 2.1701 3.9007 Frc consts -- 1.1470 2.4657 4.7919 IR Inten -- 9.6527 15.5345 1.3768 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 6 -0.02 -0.03 0.03 -0.07 0.12 0.06 -0.05 -0.21 0.04 3 6 0.02 -0.03 -0.03 -0.07 -0.12 0.07 -0.05 0.21 0.04 4 6 0.03 -0.02 -0.03 0.10 -0.07 -0.12 -0.03 -0.08 -0.06 5 1 0.26 -0.01 -0.42 -0.25 0.06 0.41 0.24 0.02 -0.05 6 1 0.06 0.17 -0.05 -0.15 -0.18 0.18 0.09 0.03 0.01 7 1 -0.06 0.17 0.05 -0.15 0.18 0.18 0.09 -0.03 0.01 8 1 -0.26 0.00 0.42 -0.25 -0.06 0.41 0.24 -0.02 -0.05 9 1 -0.15 0.44 0.09 -0.01 0.32 0.01 0.25 0.08 0.09 10 1 0.15 0.44 -0.09 -0.01 -0.32 0.01 0.25 -0.08 0.09 11 6 0.00 0.00 0.00 0.02 0.04 0.01 0.07 0.25 0.03 12 6 0.00 0.00 0.00 0.02 -0.04 0.01 0.07 -0.26 0.03 13 1 0.00 0.00 -0.01 -0.05 -0.02 -0.08 -0.14 -0.04 -0.31 14 1 0.00 -0.02 0.01 -0.08 -0.03 0.02 -0.30 -0.05 0.12 15 1 0.00 -0.02 -0.01 -0.08 0.03 0.02 -0.30 0.06 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 -- 1605.8584 1609.6840 2704.6744 Red. masses -- 8.9502 7.0485 1.0872 Frc consts -- 13.5988 10.7604 4.6858 IR Inten -- 1.5991 0.1675 0.7477 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 6 0.15 0.35 -0.13 0.25 0.20 -0.23 0.00 0.00 0.00 3 6 0.14 -0.34 -0.12 -0.25 0.21 0.24 0.00 0.00 0.00 4 6 -0.12 0.14 0.13 0.20 -0.19 -0.20 0.00 -0.01 0.01 5 1 -0.05 -0.10 0.04 0.02 -0.16 -0.09 0.01 0.09 0.00 6 1 -0.01 0.02 -0.07 -0.08 -0.37 0.00 0.02 -0.02 -0.03 7 1 -0.01 -0.03 -0.07 0.08 -0.37 0.00 -0.02 -0.02 0.03 8 1 -0.05 0.09 0.05 -0.02 -0.16 0.09 -0.01 0.08 0.00 9 1 -0.11 -0.13 0.01 0.09 0.16 -0.09 0.05 0.04 -0.13 10 1 -0.12 0.14 0.02 -0.09 0.16 0.09 -0.05 0.05 0.14 11 6 -0.01 0.39 -0.01 -0.01 0.01 -0.01 -0.02 0.00 0.05 12 6 -0.01 -0.39 0.00 0.01 0.01 0.01 0.02 0.00 -0.05 13 1 0.11 -0.01 -0.18 0.05 -0.03 0.02 0.24 0.27 -0.33 14 1 -0.08 0.00 0.19 0.00 -0.02 0.01 0.06 -0.26 -0.39 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 -- 2708.6864 2711.7451 2735.7978 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7090 4.7169 4.8808 IR Inten -- 26.4517 10.0322 86.9617 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 6 0.01 0.00 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 3 6 0.01 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 4 6 -0.01 -0.04 0.04 0.01 0.04 -0.04 0.00 0.00 0.00 5 1 -0.06 -0.37 -0.01 -0.05 -0.35 -0.01 -0.01 -0.06 0.00 6 1 -0.09 0.08 0.12 -0.10 0.09 0.13 -0.02 0.02 0.02 7 1 -0.09 -0.08 0.11 0.11 0.10 -0.14 -0.02 -0.02 0.02 8 1 -0.05 0.34 -0.01 0.06 -0.38 0.02 -0.01 0.06 0.00 9 1 0.17 0.16 -0.51 -0.17 -0.16 0.50 0.01 0.01 -0.03 10 1 0.18 -0.17 -0.54 0.16 -0.15 -0.47 0.01 -0.01 -0.03 11 6 0.00 0.00 0.00 -0.01 0.00 0.01 -0.03 0.00 0.06 12 6 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.03 0.00 0.06 13 1 -0.03 -0.03 0.04 0.06 0.07 -0.09 0.24 0.29 -0.34 14 1 0.00 0.01 0.01 0.02 -0.07 -0.10 0.06 -0.27 -0.39 15 1 0.00 -0.02 0.03 -0.01 -0.07 0.10 0.06 0.27 -0.39 16 1 -0.03 0.04 0.05 -0.06 0.07 0.08 0.24 -0.29 -0.34 37 38 39 A A A Frequencies -- 2752.0979 2758.4609 2762.6036 Red. masses -- 1.0730 1.0530 1.0516 Frc consts -- 4.7882 4.7206 4.7289 IR Inten -- 65.8920 90.7659 28.3126 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 6 0.03 -0.03 -0.03 0.01 -0.01 -0.02 0.00 0.00 0.00 3 6 -0.03 -0.03 0.03 0.01 0.01 -0.02 0.00 0.00 0.00 4 6 0.00 -0.02 0.01 0.00 0.02 0.00 0.01 -0.03 -0.02 5 1 0.02 0.16 0.01 0.04 0.28 0.03 0.06 0.50 0.05 6 1 -0.37 0.32 0.47 -0.16 0.14 0.20 0.02 -0.01 -0.02 7 1 0.37 0.32 -0.47 -0.16 -0.14 0.20 -0.01 -0.01 0.02 8 1 -0.02 0.16 -0.01 0.04 -0.28 0.03 -0.06 0.49 -0.05 9 1 0.04 0.03 -0.11 0.02 0.04 -0.07 -0.10 -0.13 0.32 10 1 -0.04 0.03 0.11 0.02 -0.03 -0.07 0.11 -0.13 -0.32 11 6 0.00 0.00 0.00 0.01 0.03 0.01 0.01 0.02 0.00 12 6 0.00 0.00 0.00 0.01 -0.03 0.01 -0.01 0.02 0.00 13 1 0.01 0.01 -0.02 -0.19 -0.19 0.28 -0.11 -0.12 0.16 14 1 -0.01 0.02 0.04 0.07 -0.21 -0.35 0.04 -0.13 -0.22 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 -0.11 -0.16 40 41 42 A A A Frequencies -- 2763.7674 2771.6763 2774.1615 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8180 4.7522 4.7723 IR Inten -- 118.1323 24.6922 140.7429 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 6 -0.03 0.02 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 -0.03 -0.02 0.04 0.00 0.01 0.00 0.00 0.00 0.00 4 6 -0.01 0.00 0.02 -0.01 0.03 0.02 0.01 -0.01 -0.01 5 1 0.01 0.10 0.01 0.06 0.51 0.05 0.03 0.26 0.03 6 1 0.34 -0.29 -0.42 -0.04 0.03 0.05 0.04 -0.03 -0.05 7 1 0.33 0.29 -0.42 -0.04 -0.03 0.04 -0.04 -0.03 0.05 8 1 0.01 -0.10 0.02 0.06 -0.52 0.05 -0.03 0.26 -0.03 9 1 0.07 0.07 -0.20 0.10 0.12 -0.30 -0.06 -0.07 0.19 10 1 0.07 -0.07 -0.20 0.09 -0.11 -0.29 0.06 -0.07 -0.19 11 6 0.00 0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.04 0.00 12 6 0.00 -0.01 0.01 -0.01 0.02 0.00 0.01 -0.04 0.00 13 1 -0.07 -0.07 0.10 0.12 0.13 -0.18 0.21 0.22 -0.31 14 1 0.03 -0.10 -0.16 -0.04 0.12 0.20 -0.07 0.22 0.37 15 1 0.03 0.10 -0.17 -0.04 -0.12 0.20 0.07 0.22 -0.37 16 1 -0.07 0.08 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 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 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 -- 410.23397 466.80215 734.87864 X 0.99964 0.00036 -0.02685 Y -0.00036 1.00000 0.00002 Z 0.02685 -0.00001 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18555 0.11786 Rotational constants (GHZ): 4.39930 3.86618 2.45584 1 imaginary frequencies ignored. Zero-point vibrational energy 339294.4 (Joules/Mol) 81.09330 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.68 288.53 391.89 510.99 585.43 (Kelvin) 672.49 852.41 952.49 1025.76 1146.37 1241.83 1291.92 1329.69 1333.75 1373.58 1400.67 1490.01 1507.62 1571.55 1572.12 1629.26 1692.61 1795.34 1867.65 1879.23 1905.17 1911.05 1998.02 2077.53 2310.47 2315.97 3891.42 3897.19 3901.59 3936.20 3959.65 3968.81 3974.77 3976.44 3987.82 3991.39 Zero-point correction= 0.129230 (Hartree/Particle) Thermal correction to Energy= 0.135648 Thermal correction to Enthalpy= 0.136593 Thermal correction to Gibbs Free Energy= 0.099766 Sum of electronic and zero-point Energies= 0.242091 Sum of electronic and thermal Energies= 0.248509 Sum of electronic and thermal Enthalpies= 0.249453 Sum of electronic and thermal Free Energies= 0.212626 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.777 77.508 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.343 18.815 11.934 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 1.143 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 0.129094D-45 -45.889095 -105.663545 Total V=0 0.356973D+14 13.552636 31.206097 Vib (Bot) 0.328906D-58 -58.482928 -134.661919 Vib (Bot) 1 0.139998D+01 0.146121 0.336456 Vib (Bot) 2 0.994098D+00 -0.002571 -0.005920 Vib (Bot) 3 0.708664D+00 -0.149559 -0.344373 Vib (Bot) 4 0.517745D+00 -0.285884 -0.658273 Vib (Bot) 5 0.435817D+00 -0.360696 -0.830532 Vib (Bot) 6 0.361659D+00 -0.441700 -1.017052 Vib (Bot) 7 0.253990D+00 -0.595183 -1.370460 Vib (V=0) 0.909498D+01 0.958802 2.207723 Vib (V=0) 1 0.198658D+01 0.298107 0.686417 Vib (V=0) 2 0.161276D+01 0.207569 0.477946 Vib (V=0) 3 0.136730D+01 0.135863 0.312836 Vib (V=0) 4 0.121976D+01 0.086276 0.198657 Vib (V=0) 5 0.116328D+01 0.065683 0.151241 Vib (V=0) 6 0.111709D+01 0.048087 0.110725 Vib (V=0) 7 0.106081D+01 0.025639 0.059035 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134288D+06 5.128036 11.807740 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005430 -0.000018932 -0.000002195 2 6 -0.000022005 -0.000026605 -0.000004900 3 6 0.000023842 0.000016526 0.000010999 4 6 -0.000004129 0.000016290 -0.000022886 5 1 0.000001064 0.000008257 0.000005967 6 1 -0.000001472 0.000001886 -0.000007033 7 1 0.000001431 0.000000638 0.000006572 8 1 -0.000001508 0.000000195 0.000001372 9 1 0.000003419 -0.000024320 -0.000014157 10 1 0.000004245 0.000021743 -0.000009497 11 6 0.000020047 0.000017291 0.000015762 12 6 -0.000031199 -0.000020813 -0.000000556 13 1 -0.000004587 -0.000019374 0.000019887 14 1 0.000002480 0.000013396 -0.000012120 15 1 -0.000005383 -0.000000672 0.000002075 16 1 0.000008324 0.000014493 0.000010709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031199 RMS 0.000013602 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022791 RMS 0.000006115 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 --- -0.10215 0.00169 0.00559 0.00618 0.00771 Eigenvalues --- 0.01064 0.01285 0.01413 0.01482 0.01704 Eigenvalues --- 0.01806 0.01828 0.02199 0.02343 0.02455 Eigenvalues --- 0.02790 0.03125 0.03524 0.04058 0.04326 Eigenvalues --- 0.04716 0.06223 0.07393 0.07745 0.08159 Eigenvalues --- 0.08464 0.09251 0.10487 0.21282 0.22249 Eigenvalues --- 0.22837 0.23289 0.24620 0.26328 0.26567 Eigenvalues --- 0.26937 0.27285 0.27645 0.35492 0.51395 Eigenvalues --- 0.55885 0.63491 Eigenvectors required to have negative eigenvalues: R4 D39 R13 R10 D60 1 0.42214 -0.23562 0.22118 0.21763 -0.21108 D43 D62 D52 D49 D35 1 0.20912 0.20274 0.18966 -0.18253 -0.16907 Angle between quadratic step and forces= 66.34 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00028193 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60743 -0.00001 0.00000 -0.00005 -0.00005 2.60738 R2 2.04453 0.00000 0.00000 0.00001 0.00001 2.04454 R3 2.05151 -0.00002 0.00000 -0.00010 -0.00010 2.05141 R4 3.99602 0.00000 0.00000 0.00024 0.00024 3.99626 R5 2.66664 -0.00002 0.00000 -0.00004 -0.00004 2.66661 R6 2.05914 0.00000 0.00000 0.00004 0.00004 2.05918 R7 5.20645 0.00000 0.00000 0.00070 0.00070 5.20714 R8 2.60738 0.00001 0.00000 0.00000 0.00000 2.60738 R9 2.05917 0.00000 0.00000 0.00001 0.00001 2.05918 R10 5.20650 0.00000 0.00000 0.00065 0.00065 5.20714 R11 2.04452 0.00000 0.00000 0.00002 0.00002 2.04454 R12 2.05133 0.00002 0.00000 0.00008 0.00008 2.05141 R13 4.30129 -0.00002 0.00000 -0.00142 -0.00142 4.29987 R14 4.30130 -0.00001 0.00000 -0.00143 -0.00143 4.29987 R15 2.61112 0.00002 0.00000 0.00002 0.00002 2.61114 R16 2.04613 0.00001 0.00000 0.00006 0.00006 2.04619 R17 2.04718 0.00001 0.00000 0.00002 0.00002 2.04720 R18 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R19 2.04624 -0.00001 0.00000 -0.00005 -0.00005 2.04619 A1 2.11121 0.00000 0.00000 -0.00009 -0.00009 2.11113 A2 2.12518 -0.00001 0.00000 0.00003 0.00003 2.12521 A3 1.74406 0.00000 0.00000 -0.00005 -0.00005 1.74401 A4 1.97852 0.00000 0.00000 0.00010 0.00010 1.97862 A5 1.78120 0.00000 0.00000 0.00014 0.00014 1.78134 A6 1.52555 0.00000 0.00000 -0.00018 -0.00018 1.52537 A7 2.10665 0.00001 0.00000 0.00019 0.00019 2.10684 A8 2.09693 0.00000 0.00000 -0.00008 -0.00008 2.09686 A9 1.04076 0.00000 0.00000 -0.00010 -0.00010 1.04066 A10 2.06557 -0.00001 0.00000 -0.00012 -0.00012 2.06545 A11 1.76703 0.00000 0.00000 0.00012 0.00012 1.76716 A12 1.75353 0.00000 0.00000 -0.00002 -0.00002 1.75351 A13 2.10680 0.00000 0.00000 0.00004 0.00004 2.10684 A14 2.06548 0.00000 0.00000 -0.00003 -0.00003 2.06545 A15 1.76728 0.00000 0.00000 -0.00013 -0.00013 1.76716 A16 2.09687 0.00000 0.00000 -0.00001 -0.00001 2.09686 A17 1.04084 -0.00001 0.00000 -0.00018 -0.00018 1.04065 A18 1.75317 0.00000 0.00000 0.00033 0.00033 1.75351 A19 2.11118 0.00000 0.00000 -0.00006 -0.00006 2.11113 A20 2.12509 0.00000 0.00000 0.00011 0.00011 2.12521 A21 1.97867 0.00000 0.00000 -0.00006 -0.00006 1.97862 A22 1.41962 0.00000 0.00000 0.00032 0.00032 1.41994 A23 1.41952 0.00000 0.00000 0.00043 0.00043 1.41994 A24 1.91773 0.00000 0.00000 0.00017 0.00017 1.91790 A25 1.56440 0.00000 0.00000 -0.00039 -0.00039 1.56401 A26 1.57202 0.00000 0.00000 0.00006 0.00006 1.57209 A27 2.11030 0.00000 0.00000 -0.00017 -0.00017 2.11013 A28 2.10571 0.00000 0.00000 0.00003 0.00003 2.10574 A29 1.99303 0.00001 0.00000 0.00022 0.00022 1.99325 A30 2.10568 0.00000 0.00000 0.00006 0.00006 2.10574 A31 2.11015 0.00000 0.00000 -0.00002 -0.00002 2.11013 A32 1.99325 0.00000 0.00000 0.00000 0.00000 1.99325 A33 1.38495 0.00000 0.00000 0.00056 0.00056 1.38550 A34 1.33700 -0.00001 0.00000 -0.00029 -0.00029 1.33672 A35 1.33690 0.00000 0.00000 -0.00018 -0.00018 1.33672 A36 1.38529 0.00000 0.00000 0.00021 0.00021 1.38550 D1 2.97158 0.00000 0.00000 0.00002 0.00002 2.97159 D2 0.01211 0.00000 0.00000 0.00008 0.00008 0.01219 D3 1.48601 0.00000 0.00000 0.00004 0.00004 1.48605 D4 -0.58441 0.00000 0.00000 0.00016 0.00016 -0.58425 D5 2.73931 0.00000 0.00000 0.00022 0.00022 2.73953 D6 -2.06997 0.00000 0.00000 0.00018 0.00018 -2.06979 D7 1.04077 0.00000 0.00000 -0.00008 -0.00008 1.04069 D8 -1.91870 0.00000 0.00000 -0.00002 -0.00002 -1.91871 D9 -0.44480 0.00000 0.00000 -0.00006 -0.00006 -0.44485 D10 2.14242 0.00000 0.00000 -0.00028 -0.00028 2.14214 D11 -1.38474 0.00000 0.00000 -0.00019 -0.00019 -1.38493 D12 0.39577 0.00000 0.00000 -0.00011 -0.00011 0.39566 D13 -0.90925 0.00000 0.00000 0.00043 0.00043 -0.90882 D14 -3.05520 0.00001 0.00000 0.00075 0.00075 -3.05445 D15 1.23496 0.00000 0.00000 0.00053 0.00053 1.23549 D16 -3.08835 0.00000 0.00000 0.00049 0.00049 -3.08785 D17 1.04890 0.00001 0.00000 0.00081 0.00081 1.04971 D18 -0.94413 0.00000 0.00000 0.00060 0.00060 -0.94354 D19 1.21666 0.00000 0.00000 0.00043 0.00043 1.21709 D20 -0.92928 0.00000 0.00000 0.00075 0.00075 -0.92854 D21 -2.92231 0.00000 0.00000 0.00053 0.00053 -2.92179 D22 0.00044 -0.00001 0.00000 -0.00044 -0.00044 0.00000 D23 -2.96216 -0.00001 0.00000 -0.00045 -0.00045 -2.96261 D24 -1.06828 0.00000 0.00000 -0.00015 -0.00015 -1.06843 D25 2.96311 -0.00001 0.00000 -0.00050 -0.00050 2.96261 D26 0.00051 0.00000 0.00000 -0.00051 -0.00051 0.00000 D27 1.89439 0.00000 0.00000 -0.00021 -0.00021 1.89419 D28 1.06893 0.00000 0.00000 -0.00051 -0.00051 1.06843 D29 -1.89366 0.00000 0.00000 -0.00052 -0.00052 -1.89419 D30 0.00021 0.00001 0.00000 -0.00021 -0.00021 0.00000 D31 1.01682 0.00000 0.00000 0.00040 0.00040 1.01722 D32 -1.06247 -0.00001 0.00000 0.00024 0.00024 -1.06224 D33 3.09242 0.00000 0.00000 0.00033 0.00033 3.09275 D34 -2.97164 0.00000 0.00000 0.00005 0.00005 -2.97159 D35 0.58419 0.00000 0.00000 0.00006 0.00006 0.58425 D36 -0.01225 0.00000 0.00000 0.00006 0.00006 -0.01219 D37 -2.73960 0.00000 0.00000 0.00007 0.00007 -2.73953 D38 -1.48579 0.00000 0.00000 -0.00027 -0.00027 -1.48605 D39 2.07005 0.00000 0.00000 -0.00026 -0.00026 2.06979 D40 1.06204 0.00000 0.00000 0.00019 0.00019 1.06224 D41 -1.01728 0.00000 0.00000 0.00006 0.00006 -1.01722 D42 -3.09299 0.00000 0.00000 0.00024 0.00024 -3.09276 D43 -2.14204 0.00000 0.00000 -0.00009 -0.00009 -2.14214 D44 1.38501 0.00000 0.00000 -0.00008 -0.00008 1.38493 D45 0.87110 -0.00001 0.00000 0.00003 0.00003 0.87113 D46 -0.87154 0.00000 0.00000 0.00041 0.00041 -0.87113 D47 1.78852 0.00000 0.00000 -0.00005 -0.00005 1.78847 D48 -1.78047 0.00000 0.00000 0.00005 0.00005 -1.78043 D49 -2.71377 -0.00001 0.00000 -0.00052 -0.00052 -2.71429 D50 0.00042 -0.00001 0.00000 -0.00042 -0.00042 0.00000 D51 0.00027 -0.00001 0.00000 -0.00027 -0.00027 0.00000 D52 2.71446 -0.00001 0.00000 -0.00017 -0.00017 2.71429 D53 0.39892 0.00000 0.00000 -0.00016 -0.00016 0.39876 D54 -1.57520 0.00000 0.00000 -0.00007 -0.00007 -1.57527 D55 1.96819 0.00000 0.00000 -0.00027 -0.00027 1.96792 D56 -0.49926 0.00000 0.00000 -0.00006 -0.00006 -0.49932 D57 1.47863 0.00000 0.00000 0.00019 0.00019 1.47883 D58 -2.06359 0.00000 0.00000 0.00034 0.00034 -2.06325 D59 -1.47873 0.00001 0.00000 -0.00010 -0.00010 -1.47883 D60 2.06344 0.00001 0.00000 -0.00018 -0.00018 2.06325 D61 1.57555 0.00000 0.00000 -0.00028 -0.00028 1.57527 D62 -1.96775 -0.00001 0.00000 -0.00017 -0.00017 -1.96792 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001248 0.001800 YES RMS Displacement 0.000282 0.001200 YES Predicted change in Energy=-4.831129D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3798 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0819 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0856 -DE/DX = 0.0 ! ! R4 R(1,11) 2.1146 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4111 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0896 -DE/DX = 0.0 ! ! R7 R(2,14) 2.7551 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3798 -DE/DX = 0.0 ! ! R9 R(3,7) 1.0897 -DE/DX = 0.0 ! ! R10 R(3,15) 2.7552 -DE/DX = 0.0 ! ! R11 R(4,8) 1.0819 -DE/DX = 0.0 ! ! R12 R(4,9) 1.0855 -DE/DX = 0.0 ! ! R13 R(9,16) 2.2761 -DE/DX = 0.0 ! ! R14 R(10,13) 2.2761 -DE/DX = 0.0 ! ! R15 R(11,12) 1.3817 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0828 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0833 -DE/DX = 0.0 ! ! R18 R(12,15) 1.0833 -DE/DX = 0.0 ! ! R19 R(12,16) 1.0828 -DE/DX = 0.0 ! ! A1 A(2,1,5) 120.9636 -DE/DX = 0.0 ! ! A2 A(2,1,10) 121.7636 -DE/DX = 0.0 ! ! A3 A(2,1,11) 99.9273 -DE/DX = 0.0 ! ! A4 A(5,1,10) 113.3608 -DE/DX = 0.0 ! ! A5 A(5,1,11) 102.0555 -DE/DX = 0.0 ! ! A6 A(10,1,11) 87.4075 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.7022 -DE/DX = 0.0 ! ! A8 A(1,2,6) 120.1455 -DE/DX = 0.0 ! ! A9 A(1,2,14) 59.6309 -DE/DX = 0.0 ! ! A10 A(3,2,6) 118.3486 -DE/DX = 0.0 ! ! A11 A(3,2,14) 101.2436 -DE/DX = 0.0 ! ! A12 A(6,2,14) 100.4697 -DE/DX = 0.0 ! ! A13 A(2,3,4) 120.7109 -DE/DX = 0.0 ! ! A14 A(2,3,7) 118.3433 -DE/DX = 0.0 ! ! A15 A(2,3,15) 101.258 -DE/DX = 0.0 ! ! A16 A(4,3,7) 120.1415 -DE/DX = 0.0 ! ! A17 A(4,3,15) 59.6357 -DE/DX = 0.0 ! ! A18 A(7,3,15) 100.4495 -DE/DX = 0.0 ! ! A19 A(3,4,8) 120.9618 -DE/DX = 0.0 ! ! A20 A(3,4,9) 121.7588 -DE/DX = 0.0 ! ! A21 A(8,4,9) 113.3697 -DE/DX = 0.0 ! ! A22 A(4,9,16) 81.3384 -DE/DX = 0.0 ! ! A23 A(1,10,13) 81.3324 -DE/DX = 0.0 ! ! A24 A(1,11,12) 109.8776 -DE/DX = 0.0 ! ! A25 A(1,11,13) 89.6334 -DE/DX = 0.0 ! ! A26 A(1,11,14) 90.0702 -DE/DX = 0.0 ! ! A27 A(12,11,13) 120.9115 -DE/DX = 0.0 ! ! A28 A(12,11,14) 120.6483 -DE/DX = 0.0 ! ! A29 A(13,11,14) 114.1922 -DE/DX = 0.0 ! ! A30 A(11,12,15) 120.6467 -DE/DX = 0.0 ! ! A31 A(11,12,16) 120.9027 -DE/DX = 0.0 ! ! A32 A(15,12,16) 114.2047 -DE/DX = 0.0 ! ! A33 A(10,13,11) 79.3516 -DE/DX = 0.0 ! ! A34 A(2,14,11) 76.6045 -DE/DX = 0.0 ! ! A35 A(3,15,12) 76.5987 -DE/DX = 0.0 ! ! A36 A(9,16,12) 79.3715 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 170.2588 -DE/DX = 0.0 ! ! D2 D(5,1,2,6) 0.6938 -DE/DX = 0.0 ! ! D3 D(5,1,2,14) 85.1421 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) -33.484 -DE/DX = 0.0 ! ! D5 D(10,1,2,6) 156.951 -DE/DX = 0.0 ! ! D6 D(10,1,2,14) -118.6007 -DE/DX = 0.0 ! ! D7 D(11,1,2,3) 59.6319 -DE/DX = 0.0 ! ! D8 D(11,1,2,6) -109.9332 -DE/DX = 0.0 ! ! D9 D(11,1,2,14) -25.4849 -DE/DX = 0.0 ! ! D10 D(2,1,10,13) 122.7515 -DE/DX = 0.0 ! ! D11 D(5,1,10,13) -79.3398 -DE/DX = 0.0 ! ! D12 D(11,1,10,13) 22.6762 -DE/DX = 0.0 ! ! D13 D(2,1,11,12) -52.0964 -DE/DX = 0.0 ! ! D14 D(2,1,11,13) -175.0498 -DE/DX = 0.0 ! ! D15 D(2,1,11,14) 70.758 -DE/DX = 0.0 ! ! D16 D(5,1,11,12) -176.9493 -DE/DX = 0.0 ! ! D17 D(5,1,11,13) 60.0973 -DE/DX = 0.0 ! ! D18 D(5,1,11,14) -54.0949 -DE/DX = 0.0 ! ! D19 D(10,1,11,12) 69.7093 -DE/DX = 0.0 ! ! D20 D(10,1,11,13) -53.2441 -DE/DX = 0.0 ! ! D21 D(10,1,11,14) -167.4363 -DE/DX = 0.0 ! ! D22 D(1,2,3,4) 0.0251 -DE/DX = 0.0 ! ! D23 D(1,2,3,7) -169.7193 -DE/DX = 0.0 ! ! D24 D(1,2,3,15) -61.208 -DE/DX = 0.0 ! ! D25 D(6,2,3,4) 169.7738 -DE/DX = 0.0 ! ! D26 D(6,2,3,7) 0.0294 -DE/DX = 0.0 ! ! D27 D(6,2,3,15) 108.5407 -DE/DX = 0.0 ! ! D28 D(14,2,3,4) 61.2454 -DE/DX = 0.0 ! ! D29 D(14,2,3,7) -108.499 -DE/DX = 0.0 ! ! D30 D(14,2,3,15) 0.0123 -DE/DX = 0.0 ! ! D31 D(1,2,14,11) 58.2596 -DE/DX = 0.0 ! ! D32 D(3,2,14,11) -60.8753 -DE/DX = 0.0 ! ! D33 D(6,2,14,11) 177.1828 -DE/DX = 0.0 ! ! D34 D(2,3,4,8) -170.2626 -DE/DX = 0.0 ! ! D35 D(2,3,4,9) 33.4717 -DE/DX = 0.0 ! ! D36 D(7,3,4,8) -0.702 -DE/DX = 0.0 ! ! D37 D(7,3,4,9) -156.9677 -DE/DX = 0.0 ! ! D38 D(15,3,4,8) -85.1292 -DE/DX = 0.0 ! ! D39 D(15,3,4,9) 118.6051 -DE/DX = 0.0 ! ! D40 D(2,3,15,12) 60.8507 -DE/DX = 0.0 ! ! D41 D(4,3,15,12) -58.2858 -DE/DX = 0.0 ! ! D42 D(7,3,15,12) -177.2153 -DE/DX = 0.0 ! ! D43 D(3,4,9,16) -122.7301 -DE/DX = 0.0 ! ! D44 D(8,4,9,16) 79.3554 -DE/DX = 0.0 ! ! D45 D(4,9,16,12) 49.9104 -DE/DX = 0.0 ! ! D46 D(1,10,13,11) -49.9356 -DE/DX = 0.0 ! ! D47 D(1,11,12,15) 102.4747 -DE/DX = 0.0 ! ! D48 D(1,11,12,16) -102.0136 -DE/DX = 0.0 ! ! D49 D(13,11,12,15) -155.4877 -DE/DX = 0.0 ! ! D50 D(13,11,12,16) 0.0241 -DE/DX = 0.0 ! ! D51 D(14,11,12,15) 0.0153 -DE/DX = 0.0 ! ! D52 D(14,11,12,16) 155.527 -DE/DX = 0.0 ! ! D53 D(1,11,13,10) 22.8567 -DE/DX = 0.0 ! ! D54 D(12,11,13,10) -90.2522 -DE/DX = 0.0 ! ! D55 D(14,11,13,10) 112.769 -DE/DX = 0.0 ! ! D56 D(1,11,14,2) -28.6056 -DE/DX = 0.0 ! ! D57 D(12,11,14,2) 84.7194 -DE/DX = 0.0 ! ! D58 D(13,11,14,2) -118.2352 -DE/DX = 0.0 ! ! D59 D(11,12,15,3) -84.7249 -DE/DX = 0.0 ! ! D60 D(16,12,15,3) 118.2262 -DE/DX = 0.0 ! ! D61 D(11,12,16,9) 90.2722 -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 Thu Dec 01 17:12:32 2016.