Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6504. 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 20-Feb-2018 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 1\ pro1-PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=f ull ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.35496 -0.8937 -0.23308 C -1.9699 -0.80519 -0.37539 H -3.8184 -1.84935 0.05171 H -1.34194 -1.69107 -0.20184 C -3.36389 1.46924 0.36964 H -3.41824 1.65597 -0.68254 H -3.92001 2.21805 0.89396 C -4.07199 0.32562 -0.00068 H -4.43737 0.49602 -0.99183 H -4.89792 0.24134 0.67434 C -1.96011 1.52267 0.23198 H -1.47764 1.4809 1.18612 H -1.7701 2.47253 -0.2225 C -1.34702 0.56123 -0.57237 H -0.31378 0.59435 -0.29629 H -1.44993 0.83295 -1.60217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 estimate D2E/DX2 ! ! R2 R(1,3) 1.0996 estimate D2E/DX2 ! ! R3 R(1,8) 1.4335 estimate D2E/DX2 ! ! R4 R(2,4) 1.0997 estimate D2E/DX2 ! ! R5 R(2,14) 1.5146 estimate D2E/DX2 ! ! R6 R(5,6) 1.07 estimate D2E/DX2 ! ! R7 R(5,7) 1.07 estimate D2E/DX2 ! ! R8 R(5,8) 1.3951 estimate D2E/DX2 ! ! R9 R(5,11) 1.4115 estimate D2E/DX2 ! ! R10 R(8,9) 1.07 estimate D2E/DX2 ! ! R11 R(8,10) 1.07 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(11,14) 1.3954 estimate D2E/DX2 ! ! R15 R(14,15) 1.07 estimate D2E/DX2 ! ! R16 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.9972 estimate D2E/DX2 ! ! A2 A(2,1,8) 117.3323 estimate D2E/DX2 ! ! A3 A(3,1,8) 119.1067 estimate D2E/DX2 ! ! A4 A(1,2,4) 119.9808 estimate D2E/DX2 ! ! A5 A(1,2,14) 118.6064 estimate D2E/DX2 ! ! A6 A(4,2,14) 120.8291 estimate D2E/DX2 ! ! A7 A(6,5,7) 109.4712 estimate D2E/DX2 ! ! A8 A(6,5,8) 81.7352 estimate D2E/DX2 ! ! A9 A(6,5,11) 87.0201 estimate D2E/DX2 ! ! A10 A(7,5,8) 116.0992 estimate D2E/DX2 ! ! A11 A(7,5,11) 122.5603 estimate D2E/DX2 ! ! A12 A(8,5,11) 120.658 estimate D2E/DX2 ! ! A13 A(1,8,5) 119.1042 estimate D2E/DX2 ! ! A14 A(1,8,9) 98.9801 estimate D2E/DX2 ! ! A15 A(1,8,10) 114.9212 estimate D2E/DX2 ! ! A16 A(5,8,9) 106.7771 estimate D2E/DX2 ! ! A17 A(5,8,10) 106.7917 estimate D2E/DX2 ! ! A18 A(9,8,10) 109.4712 estimate D2E/DX2 ! ! A19 A(5,11,12) 111.0998 estimate D2E/DX2 ! ! A20 A(5,11,13) 104.5742 estimate D2E/DX2 ! ! A21 A(5,11,14) 117.8449 estimate D2E/DX2 ! ! A22 A(12,11,13) 109.4712 estimate D2E/DX2 ! ! A23 A(12,11,14) 106.7979 estimate D2E/DX2 ! ! A24 A(13,11,14) 106.7849 estimate D2E/DX2 ! ! A25 A(2,14,11) 111.4655 estimate D2E/DX2 ! ! A26 A(2,14,15) 113.0479 estimate D2E/DX2 ! ! A27 A(2,14,16) 108.3442 estimate D2E/DX2 ! ! A28 A(11,14,15) 104.7268 estimate D2E/DX2 ! ! A29 A(11,14,16) 109.7271 estimate D2E/DX2 ! ! A30 A(15,14,16) 109.4712 estimate D2E/DX2 ! ! D1 D(3,1,2,4) -0.052 estimate D2E/DX2 ! ! D2 D(3,1,2,14) -171.3657 estimate D2E/DX2 ! ! D3 D(8,1,2,4) 158.4816 estimate D2E/DX2 ! ! D4 D(8,1,2,14) -12.8321 estimate D2E/DX2 ! ! D5 D(2,1,8,5) -14.3 estimate D2E/DX2 ! ! D6 D(2,1,8,9) 100.6884 estimate D2E/DX2 ! ! D7 D(2,1,8,10) -142.8535 estimate D2E/DX2 ! ! D8 D(3,1,8,5) 144.4312 estimate D2E/DX2 ! ! D9 D(3,1,8,9) -100.5805 estimate D2E/DX2 ! ! D10 D(3,1,8,10) 15.8777 estimate D2E/DX2 ! ! D11 D(1,2,14,11) 39.9365 estimate D2E/DX2 ! ! D12 D(1,2,14,15) 157.5917 estimate D2E/DX2 ! ! D13 D(1,2,14,16) -80.8937 estimate D2E/DX2 ! ! D14 D(4,2,14,11) -131.3008 estimate D2E/DX2 ! ! D15 D(4,2,14,15) -13.6455 estimate D2E/DX2 ! ! D16 D(4,2,14,16) 107.869 estimate D2E/DX2 ! ! D17 D(6,5,8,1) 95.5982 estimate D2E/DX2 ! ! D18 D(6,5,8,9) -15.1598 estimate D2E/DX2 ! ! D19 D(6,5,8,10) -132.2012 estimate D2E/DX2 ! ! D20 D(7,5,8,1) -156.7087 estimate D2E/DX2 ! ! D21 D(7,5,8,9) 92.5333 estimate D2E/DX2 ! ! D22 D(7,5,8,10) -24.508 estimate D2E/DX2 ! ! D23 D(11,5,8,1) 14.0611 estimate D2E/DX2 ! ! D24 D(11,5,8,9) -96.6969 estimate D2E/DX2 ! ! D25 D(11,5,8,10) 146.2618 estimate D2E/DX2 ! ! D26 D(6,5,11,12) 173.2816 estimate D2E/DX2 ! ! D27 D(6,5,11,13) 55.2803 estimate D2E/DX2 ! ! D28 D(6,5,11,14) -63.0657 estimate D2E/DX2 ! ! D29 D(7,5,11,12) 62.01 estimate D2E/DX2 ! ! D30 D(7,5,11,13) -55.9913 estimate D2E/DX2 ! ! D31 D(7,5,11,14) -174.3373 estimate D2E/DX2 ! ! D32 D(8,5,11,12) -108.1494 estimate D2E/DX2 ! ! D33 D(8,5,11,13) 133.8493 estimate D2E/DX2 ! ! D34 D(8,5,11,14) 15.5033 estimate D2E/DX2 ! ! D35 D(5,11,14,2) -40.3886 estimate D2E/DX2 ! ! D36 D(5,11,14,15) -162.9582 estimate D2E/DX2 ! ! D37 D(5,11,14,16) 79.6291 estimate D2E/DX2 ! ! D38 D(12,11,14,2) 85.3964 estimate D2E/DX2 ! ! D39 D(12,11,14,15) -37.1731 estimate D2E/DX2 ! ! D40 D(12,11,14,16) -154.5858 estimate D2E/DX2 ! ! D41 D(13,11,14,2) -157.5553 estimate D2E/DX2 ! ! D42 D(13,11,14,15) 79.8751 estimate D2E/DX2 ! ! D43 D(13,11,14,16) -37.5376 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.354959 -0.893704 -0.233078 2 6 0 -1.969901 -0.805190 -0.375386 3 1 0 -3.818395 -1.849353 0.051711 4 1 0 -1.341941 -1.691073 -0.201841 5 6 0 -3.363886 1.469238 0.369637 6 1 0 -3.418240 1.655966 -0.682541 7 1 0 -3.920007 2.218045 0.893963 8 6 0 -4.071995 0.325623 -0.000682 9 1 0 -4.437369 0.496021 -0.991826 10 1 0 -4.897916 0.241338 0.674337 11 6 0 -1.960109 1.522668 0.231980 12 1 0 -1.477636 1.480901 1.186116 13 1 0 -1.770096 2.472533 -0.222500 14 6 0 -1.347019 0.561232 -0.572370 15 1 0 -0.313779 0.594351 -0.296291 16 1 0 -1.449926 0.832951 -1.602165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 H 1.099610 2.165553 0.000000 4 H 2.165414 1.099655 2.494427 0.000000 5 C 2.438614 2.769707 3.364625 3.795052 0.000000 6 H 2.589756 2.872162 3.603680 3.967967 1.070000 7 H 3.357452 3.814985 4.154930 4.809202 1.070000 8 C 1.433495 2.416183 2.190338 3.400107 1.395138 9 H 1.917979 2.856842 2.640621 3.871580 1.988240 10 H 2.119537 3.281830 2.433931 4.140877 1.988423 11 C 2.828558 2.405808 3.854381 3.301282 1.411522 12 H 3.343232 2.811907 4.225709 3.465005 2.055411 13 H 3.720679 3.287364 4.790555 4.185613 1.974181 14 C 2.502755 1.514561 3.508290 2.282586 2.404081 15 H 3.386307 2.169726 4.286622 2.507828 3.242227 16 H 2.912883 2.111603 3.942044 2.888472 2.820658 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 C 1.631606 2.098750 0.000000 9 H 1.574723 2.605615 1.070000 0.000000 10 H 2.455958 2.216283 1.070000 1.747303 0.000000 11 C 1.726344 2.182423 2.438670 2.947630 3.235459 12 H 2.699717 2.567862 3.077963 3.804397 3.673792 13 H 1.895995 2.435851 3.155497 3.407757 3.945352 14 C 2.345322 3.393439 2.794250 3.119369 3.776967 15 H 3.303618 4.130129 3.779389 4.182993 4.699047 16 H 2.323214 3.774976 3.114061 3.067711 4.173859 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.747303 0.000000 14 C 1.395427 1.988749 1.988586 0.000000 15 H 1.962458 2.082802 2.377787 1.070000 0.000000 16 H 2.024866 2.862712 2.166613 1.070000 1.747303 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 -1.195754 0.883843 -0.023663 2 6 0 0.081336 1.440021 -0.102262 3 1 0 -2.061936 1.438808 -0.412101 4 1 0 0.221429 2.433000 -0.553491 5 6 0 -0.155826 -1.319379 -0.129524 6 1 0 -0.055639 -1.235767 0.932489 7 1 0 -0.336706 -2.340952 -0.391382 8 6 0 -1.286090 -0.539793 0.117782 9 1 0 -1.472786 -0.591569 1.170095 10 1 0 -2.097265 -0.994865 -0.411184 11 6 0 1.121492 -0.725956 -0.222811 12 1 0 1.473212 -0.725652 -1.233352 13 1 0 1.752718 -1.350334 0.374354 14 6 0 1.272054 0.575714 0.256985 15 1 0 2.186865 0.921508 -0.177120 16 1 0 1.366841 0.559128 1.322650 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1973884 4.8875908 2.7486110 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.259647801406 1.670220308398 -0.044717130507 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 0.153702848728 2.721245094368 -0.193247708304 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H3 Shell 3 S 6 bf 9 - 9 -3.896494776642 2.718953904088 -0.778758855657 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H4 Shell 4 S 6 bf 10 - 10 0.418440816069 4.597704219580 -1.045946816791 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C5 Shell 5 SP 6 bf 11 - 14 -0.294468649500 -2.493264400477 -0.244764557070 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H6 Shell 6 S 6 bf 15 - 15 -0.105142280566 -2.335262107187 1.762149229148 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 16 - 16 -0.636282548631 -4.423758964365 -0.739604095209 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 -2.430358079712 -1.020061831157 0.222575226904 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 -2.783161527553 -1.117903003536 2.211159896272 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 -3.963256850775 -1.880023282908 -0.777024589836 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 2.119312540105 -1.371857454627 -0.421051495066 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 2.783967663951 -1.371284069801 -2.330696867711 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 3.312157457468 -2.551761034255 0.707425647753 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 29 - 32 2.403832899626 1.087941260246 0.485632053693 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 4.132575121180 1.741397775670 -0.334707570253 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 2.582954378457 1.056598702202 2.499445684383 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 150.9109391660 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.151587991614 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 1.0071 ********************************************************************** 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 -- -1.19482 -1.02245 -0.95958 -0.80734 -0.77335 Alpha occ. eigenvalues -- -0.65874 -0.62836 -0.59660 -0.53806 -0.53283 Alpha occ. eigenvalues -- -0.51517 -0.48414 -0.45955 -0.42447 -0.41602 Alpha occ. eigenvalues -- -0.36041 -0.33365 Alpha virt. eigenvalues -- 0.04243 0.15114 0.15781 0.17120 0.18063 Alpha virt. eigenvalues -- 0.18330 0.20852 0.21262 0.21558 0.22063 Alpha virt. eigenvalues -- 0.22897 0.23184 0.23813 0.24076 0.25235 Alpha virt. eigenvalues -- 0.25817 0.26244 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.19482 -1.02245 -0.95958 -0.80734 -0.77335 1 1 C 1S 0.21689 0.22414 0.47269 -0.25502 -0.28396 2 1PX 0.06644 -0.05860 0.11556 -0.11816 0.23018 3 1PY -0.09593 -0.12664 0.05575 -0.22592 0.13508 4 1PZ 0.01156 0.01184 -0.01900 0.06857 0.00926 5 2 C 1S 0.18908 -0.09361 0.50019 -0.23839 0.35370 6 1PX 0.00244 -0.15104 -0.09009 0.26292 0.15877 7 1PY -0.10346 0.02101 -0.05475 -0.05941 0.07760 8 1PZ 0.01802 -0.01124 0.01082 0.06479 0.01140 9 3 H 1S 0.05461 0.09088 0.18934 -0.14226 -0.19619 10 4 H 1S 0.04502 -0.04128 0.19951 -0.13520 0.21528 11 5 C 1S 0.44309 0.16845 -0.32442 -0.17255 0.27734 12 1PX 0.02032 -0.22774 -0.07965 -0.25798 -0.12387 13 1PY 0.11219 0.01053 0.06648 0.04786 -0.10377 14 1PZ 0.07357 0.04957 -0.03182 0.05943 0.07521 15 6 H 1S 0.26611 0.09256 -0.15995 -0.03608 0.15039 16 7 H 1S 0.14486 0.08219 -0.16568 -0.08989 0.18178 17 8 C 1S 0.37514 0.45440 0.06969 0.29314 -0.13056 18 1PX 0.12316 -0.00679 -0.06613 -0.12017 0.19132 19 1PY -0.01456 -0.00937 0.22307 -0.09167 -0.27297 20 1PZ 0.01286 0.01349 -0.01006 0.05756 0.01101 21 9 H 1S 0.17504 0.21504 0.02465 0.17959 -0.06176 22 10 H 1S 0.12800 0.20612 0.01498 0.18658 -0.08225 23 11 C 1S 0.41434 -0.35569 -0.20649 -0.20003 -0.29309 24 1PX -0.09771 -0.11532 0.05633 0.11752 -0.19700 25 1PY 0.03168 -0.12580 0.17130 0.24125 -0.00903 26 1PZ 0.05850 -0.02649 -0.00651 0.07832 0.05364 27 12 H 1S 0.14793 -0.16627 -0.07811 -0.10881 -0.19650 28 13 H 1S 0.17227 -0.16590 -0.13090 -0.10720 -0.17918 29 14 C 1S 0.30977 -0.43996 0.22105 0.36661 0.09736 30 1PX -0.06305 -0.04403 -0.08710 0.14186 -0.13477 31 1PY -0.10085 0.07818 0.14422 0.05512 0.26242 32 1PZ -0.02814 0.04007 -0.00985 0.07174 0.05604 33 15 H 1S 0.10953 -0.21615 0.09254 0.22854 0.01691 34 16 H 1S 0.13215 -0.18149 0.09136 0.21432 0.07232 6 7 8 9 10 O O O O O Eigenvalues -- -0.65874 -0.62836 -0.59660 -0.53806 -0.53283 1 1 C 1S 0.09917 -0.16197 -0.17670 0.03416 0.11210 2 1PX 0.06263 0.26543 0.07233 0.07215 -0.17362 3 1PY -0.02318 -0.25275 0.03511 0.27612 -0.05025 4 1PZ 0.12098 0.05982 0.13339 -0.12681 0.11416 5 2 C 1S -0.13006 0.05851 0.20862 -0.08046 -0.09790 6 1PX -0.11826 0.09392 0.04097 -0.28770 0.11827 7 1PY -0.16861 -0.21022 0.29449 0.04528 -0.02904 8 1PZ 0.15947 -0.00282 -0.06462 -0.15596 0.01692 9 3 H 1S -0.01743 -0.31206 -0.14610 0.10591 0.11355 10 4 H 1S -0.20987 -0.08579 0.30647 -0.00149 -0.06574 11 5 C 1S -0.05329 -0.08068 -0.22441 0.01051 0.09175 12 1PX 0.15014 0.01585 0.05696 -0.33298 0.11849 13 1PY 0.12565 0.36954 0.03102 0.14049 -0.12649 14 1PZ 0.29249 -0.07095 0.25801 0.20849 0.09437 15 6 H 1S 0.20469 -0.08961 0.11594 0.11939 0.12490 16 7 H 1S -0.16910 -0.25092 -0.18958 -0.09182 0.09807 17 8 C 1S -0.13152 0.09022 0.10524 -0.04487 -0.09280 18 1PX 0.18587 0.18065 -0.16053 0.28020 0.14684 19 1PY 0.18701 0.08825 -0.08187 -0.26514 0.22447 20 1PZ 0.23831 -0.00770 0.40125 0.01355 0.37640 21 9 H 1S 0.06477 0.00245 0.34693 -0.03907 0.19445 22 10 H 1S -0.27929 -0.07402 0.01992 -0.10621 -0.32453 23 11 C 1S -0.08618 0.09157 0.11288 -0.02686 -0.09527 24 1PX -0.12969 -0.18084 0.23532 0.14633 -0.08972 25 1PY -0.01237 0.18493 -0.13647 0.35826 -0.01016 26 1PZ 0.36025 -0.21075 0.07390 0.06790 -0.28656 27 12 H 1S -0.28569 0.12653 0.06086 -0.02613 0.12782 28 13 H 1S 0.03880 -0.18327 0.23214 -0.08065 -0.19552 29 14 C 1S 0.02974 -0.08535 -0.15869 -0.01118 0.04756 30 1PX -0.11208 -0.28940 -0.00368 0.23310 0.20745 31 1PY -0.11946 -0.05458 -0.01082 -0.31577 0.27065 32 1PZ 0.30050 -0.25228 -0.06896 -0.23794 -0.27531 33 15 H 1S -0.15546 -0.15047 -0.06115 0.12231 0.30019 34 16 H 1S 0.19862 -0.22720 -0.11718 -0.16048 -0.15328 11 12 13 14 15 O O O O O Eigenvalues -- -0.51517 -0.48414 -0.45955 -0.42447 -0.41602 1 1 C 1S 0.05322 0.02208 -0.02817 0.01060 0.02691 2 1PX 0.42935 0.16804 -0.05899 0.03630 -0.28412 3 1PY 0.01062 -0.28209 0.26539 0.25765 -0.08396 4 1PZ 0.18083 -0.02606 0.09108 -0.09853 -0.04159 5 2 C 1S 0.04371 -0.02260 -0.05442 0.02854 0.02145 6 1PX -0.29237 -0.09515 -0.13135 0.03791 0.34337 7 1PY -0.27821 0.18409 0.16849 -0.35050 -0.01924 8 1PZ 0.19108 -0.09984 0.14957 0.14019 0.05604 9 3 H 1S -0.26146 -0.19443 0.10433 0.12247 0.18999 10 4 H 1S -0.24794 0.13618 0.02864 -0.29963 0.02327 11 5 C 1S -0.03894 0.03607 0.01412 -0.05863 -0.02663 12 1PX -0.20220 -0.08092 -0.03328 0.03896 -0.38750 13 1PY -0.33522 0.24095 0.28368 0.20697 -0.03388 14 1PZ -0.10557 -0.02678 -0.13958 0.23069 0.09317 15 6 H 1S -0.08966 -0.02599 -0.08151 0.12859 0.02930 16 7 H 1S 0.24998 -0.13879 -0.16767 -0.25737 0.03628 17 8 C 1S -0.00100 0.09589 0.02776 -0.01743 -0.00362 18 1PX 0.01576 0.32887 0.10184 -0.08076 0.33946 19 1PY -0.02713 0.20544 -0.22597 -0.28906 0.04409 20 1PZ 0.13806 -0.22189 0.14297 -0.10954 -0.04377 21 9 H 1S 0.09669 -0.17881 0.12546 -0.06561 -0.09558 22 10 H 1S -0.04427 -0.12438 -0.03138 0.17769 -0.21667 23 11 C 1S -0.02608 -0.05078 0.04467 -0.01619 0.00254 24 1PX 0.33678 0.11726 -0.11732 0.05227 0.39670 25 1PY -0.04603 -0.31294 -0.03547 -0.31691 -0.01934 26 1PZ -0.13698 0.02726 -0.41079 -0.02628 -0.07193 27 12 H 1S 0.15861 -0.01061 0.29114 0.03270 0.16254 28 13 H 1S 0.10555 0.18209 -0.19054 0.16340 0.18448 29 14 C 1S -0.02066 -0.08095 -0.01542 -0.00303 -0.01987 30 1PX 0.04123 0.40749 0.05589 -0.02529 -0.34134 31 1PY -0.00523 0.19746 0.02863 0.40868 0.07370 32 1PZ 0.07365 0.12591 0.41871 -0.13498 0.06747 33 15 H 1S -0.00194 0.23733 -0.08549 0.14494 -0.24986 34 16 H 1S 0.04698 0.08008 0.32449 -0.11011 0.02247 16 17 18 19 20 O O V V V Eigenvalues -- -0.36041 -0.33365 0.04243 0.15114 0.15781 1 1 C 1S -0.00564 0.07192 0.10009 -0.06527 -0.09386 2 1PX 0.09833 -0.08259 -0.09927 -0.05506 0.11136 3 1PY -0.17409 0.02701 0.11381 0.21520 0.27514 4 1PZ -0.24498 0.57494 0.65850 -0.04714 0.02076 5 2 C 1S -0.00791 0.01721 -0.04197 -0.20557 0.09197 6 1PX -0.06006 -0.01942 0.04613 -0.33184 0.26237 7 1PY -0.03690 0.26750 -0.24515 0.23772 -0.05591 8 1PZ -0.21434 0.55278 -0.64489 -0.12641 -0.02899 9 3 H 1S -0.09037 -0.06155 -0.04550 -0.18582 0.04404 10 4 H 1S 0.03408 0.04269 0.04951 -0.07655 -0.10368 11 5 C 1S -0.05978 0.02900 0.02017 0.04593 0.15872 12 1PX 0.10220 -0.01325 -0.05960 -0.21118 0.28660 13 1PY -0.17988 -0.00204 0.02759 0.15936 0.20660 14 1PZ 0.51077 0.20352 0.01137 -0.07491 -0.29189 15 6 H 1S 0.36194 0.14186 0.00476 0.13526 0.30714 16 7 H 1S -0.03027 -0.02725 -0.02645 0.09731 0.02632 17 8 C 1S -0.05757 -0.02396 -0.04519 -0.03346 -0.00656 18 1PX -0.17748 -0.05117 -0.01689 -0.20336 0.02477 19 1PY 0.13483 0.06966 -0.05589 0.29909 0.25984 20 1PZ -0.16361 -0.26773 -0.02274 -0.03100 -0.12749 21 9 H 1S -0.14893 -0.25152 -0.11807 0.04765 0.17155 22 10 H 1S 0.11172 0.12591 0.06448 -0.05836 0.10129 23 11 C 1S -0.05919 0.01656 -0.03146 0.06215 -0.13228 24 1PX 0.06688 0.02149 -0.01592 -0.06222 0.43348 25 1PY 0.10003 0.12298 -0.07244 0.26854 0.21111 26 1PZ -0.31147 -0.02455 -0.02499 0.06794 -0.00986 27 12 H 1S 0.25692 0.03894 0.00472 0.05518 -0.08735 28 13 H 1S -0.20283 -0.06491 0.02274 0.20450 -0.07046 29 14 C 1S -0.02215 -0.02454 0.01348 0.06010 -0.09274 30 1PX 0.00323 0.02907 -0.01653 -0.27736 0.22241 31 1PY -0.02865 -0.04392 -0.00038 0.46945 0.00350 32 1PZ 0.17630 -0.10460 0.01122 -0.05443 0.06668 33 15 H 1S -0.07838 0.03544 -0.03092 -0.00995 -0.16808 34 16 H 1S 0.15932 -0.11581 0.10165 0.03941 -0.03012 21 22 23 24 25 V V V V V Eigenvalues -- 0.17120 0.18063 0.18330 0.20852 0.21262 1 1 C 1S 0.05279 0.16814 -0.03182 0.17997 0.18368 2 1PX 0.07484 -0.05587 0.22846 0.21443 0.05895 3 1PY -0.00122 -0.38689 0.29465 -0.02942 -0.00341 4 1PZ 0.04760 0.02745 0.00168 -0.03347 0.04072 5 2 C 1S -0.21668 0.10069 0.03316 -0.09046 -0.06408 6 1PX -0.12549 0.00846 0.35217 0.19021 0.13573 7 1PY 0.16702 -0.11553 0.02325 0.16780 0.02989 8 1PZ -0.08640 0.01951 -0.04404 0.02615 -0.01747 9 3 H 1S 0.03970 0.03379 0.07448 0.03070 -0.08314 10 4 H 1S 0.01198 0.04002 -0.14014 -0.09042 0.00236 11 5 C 1S -0.11702 0.07921 -0.12494 0.00344 -0.09441 12 1PX 0.49036 0.03462 -0.16419 -0.06391 -0.06773 13 1PY -0.19057 0.11765 -0.02121 -0.03510 -0.32514 14 1PZ 0.12867 -0.07406 0.29939 0.00601 -0.11584 15 6 H 1S -0.22950 0.02954 -0.30008 0.01972 0.15271 16 7 H 1S 0.04929 0.03673 0.20749 -0.05345 -0.29490 17 8 C 1S 0.17044 -0.16149 0.11227 -0.03445 -0.08254 18 1PX 0.46917 -0.16623 0.06622 -0.03173 0.00818 19 1PY -0.18976 -0.34692 0.25278 -0.05678 -0.17875 20 1PZ -0.06191 0.19769 0.01194 0.14764 -0.48966 21 9 H 1S 0.03881 -0.17344 -0.02035 -0.13408 0.49215 22 10 H 1S 0.19670 -0.05483 0.08995 0.06285 -0.27116 23 11 C 1S 0.03507 0.12155 0.18949 0.00225 0.06066 24 1PX 0.16972 0.03801 -0.29267 -0.13601 -0.20605 25 1PY 0.18396 0.41911 0.10646 0.07281 0.07166 26 1PZ 0.05735 0.16236 0.17747 -0.30663 0.08068 27 12 H 1S -0.02534 0.08549 0.18877 -0.28871 0.10529 28 13 H 1S -0.05697 0.05834 0.00407 0.29934 0.06200 29 14 C 1S 0.08018 -0.18074 -0.13375 0.00678 -0.02047 30 1PX -0.15381 0.24377 0.25825 0.20529 0.09201 31 1PY 0.29632 0.32551 0.08716 0.03698 0.06884 32 1PZ -0.04331 0.23085 0.19462 -0.39181 0.01903 33 15 H 1S -0.08450 -0.12437 -0.07725 -0.36943 -0.07806 34 16 H 1S 0.01673 -0.14312 -0.12579 0.39400 -0.02088 26 27 28 29 30 V V V V V Eigenvalues -- 0.21558 0.22063 0.22897 0.23184 0.23813 1 1 C 1S -0.09451 -0.40852 0.15846 -0.26352 -0.03231 2 1PX -0.40099 -0.10668 -0.00549 0.26792 -0.31255 3 1PY 0.02316 -0.10255 0.14122 -0.15934 0.10433 4 1PZ -0.01727 0.10312 -0.06212 0.12048 -0.10484 5 2 C 1S 0.40536 0.17897 -0.31126 -0.11431 0.01601 6 1PX -0.16593 -0.21032 0.04686 -0.12339 -0.12088 7 1PY 0.02726 -0.25452 -0.30183 -0.07109 -0.30129 8 1PZ -0.04845 0.05475 0.14463 0.03834 0.14541 9 3 H 1S -0.23704 0.30615 -0.20334 0.47033 -0.26243 10 4 H 1S -0.32828 0.11558 0.51066 0.15918 0.27945 11 5 C 1S 0.09576 -0.13086 0.05676 -0.00404 -0.07587 12 1PX 0.09311 0.06193 0.05119 -0.06059 -0.08322 13 1PY 0.04768 -0.02169 0.24104 0.09246 -0.13961 14 1PZ 0.21298 0.07020 0.22903 0.00552 -0.12221 15 6 H 1S -0.26316 -0.00815 -0.21252 -0.00108 0.10805 16 7 H 1S 0.06989 0.11373 0.25403 0.08410 -0.11688 17 8 C 1S 0.15496 0.01115 -0.01834 0.00457 -0.10413 18 1PX -0.07813 0.13013 -0.15203 -0.15195 0.26738 19 1PY -0.04119 0.08923 -0.03631 0.02424 0.15407 20 1PZ -0.16335 -0.16474 -0.14592 -0.09828 0.13426 21 9 H 1S 0.07535 0.16202 0.14687 0.05542 -0.01254 22 10 H 1S -0.27764 0.03046 -0.17657 -0.15483 0.35977 23 11 C 1S 0.08470 -0.08175 0.02091 0.06423 -0.01338 24 1PX 0.10240 -0.19540 0.10271 0.08358 -0.12368 25 1PY -0.02383 0.24924 -0.02038 -0.13917 -0.02873 26 1PZ 0.02147 -0.25779 -0.16099 0.29319 0.21124 27 12 H 1S -0.06710 -0.14056 -0.18605 0.19686 0.23048 28 13 H 1S -0.13901 0.42685 0.01807 -0.29843 -0.05337 29 14 C 1S -0.01657 -0.17928 0.11202 -0.02125 -0.01249 30 1PX 0.19525 0.05149 0.06219 0.04239 0.21958 31 1PY 0.03609 -0.01627 0.02164 0.12738 0.07264 32 1PZ -0.15927 0.05423 0.02241 -0.29542 -0.18026 33 15 H 1S -0.22233 0.11835 -0.12434 -0.17431 -0.23893 34 16 H 1S 0.18071 0.05789 -0.08850 0.27816 0.13923 31 32 33 34 V V V V Eigenvalues -- 0.24076 0.25235 0.25817 0.26244 1 1 C 1S 0.22059 -0.02308 -0.01413 0.01863 2 1PX -0.04518 -0.01735 -0.00108 0.05135 3 1PY -0.07980 -0.20922 -0.01475 -0.11566 4 1PZ -0.02853 0.04966 -0.00572 0.00945 5 2 C 1S 0.02986 0.07753 -0.00024 -0.00095 6 1PX 0.14390 -0.13320 0.02188 -0.01047 7 1PY 0.07534 0.14151 -0.07017 0.06783 8 1PZ 0.00740 -0.07125 0.01161 -0.01065 9 3 H 1S -0.15225 0.09210 0.00879 0.05654 10 4 H 1S -0.09236 -0.14709 0.04452 -0.04403 11 5 C 1S -0.22827 -0.19166 0.16117 0.51110 12 1PX 0.04308 -0.15551 -0.19576 -0.00648 13 1PY 0.30024 0.16329 -0.14045 0.04140 14 1PZ 0.03185 0.02110 0.05497 0.19646 15 6 H 1S 0.05120 0.10135 -0.10214 -0.40567 16 7 H 1S 0.41511 0.22627 -0.21264 -0.24443 17 8 C 1S -0.26942 -0.35803 -0.19596 -0.36084 18 1PX 0.08272 0.12392 0.03831 -0.04286 19 1PY -0.13215 0.00610 0.12342 0.10386 20 1PZ -0.08120 -0.05855 0.01185 -0.00138 21 9 H 1S 0.20998 0.23865 0.11865 0.23859 22 10 H 1S 0.14043 0.25806 0.17742 0.21932 23 11 C 1S -0.08249 0.14877 0.50956 -0.31696 24 1PX -0.01638 -0.02724 0.16028 0.06277 25 1PY 0.00249 -0.21172 0.04269 0.06097 26 1PZ 0.11237 -0.12026 -0.08954 0.05629 27 12 H 1S 0.13730 -0.16802 -0.41895 0.22013 28 13 H 1S -0.00725 -0.10681 -0.28516 0.16647 29 14 C 1S -0.33581 0.38149 -0.30832 0.06710 30 1PX -0.14102 0.12124 -0.08793 -0.04014 31 1PY -0.10371 0.03946 0.13046 -0.07005 32 1PZ -0.15050 0.08633 0.05005 -0.03267 33 15 H 1S 0.28135 -0.27245 0.22273 -0.01672 34 16 H 1S 0.33451 -0.29770 0.15660 -0.00414 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11512 2 1PX -0.06284 1.03537 3 1PY 0.04582 -0.03343 0.99328 4 1PZ 0.02063 0.00119 -0.00435 1.02845 5 2 C 1S 0.29876 0.46004 0.20257 0.00956 1.12716 6 1PX -0.44834 -0.50196 -0.29856 -0.02122 0.01823 7 1PY -0.17437 -0.31546 0.04849 0.30480 0.06390 8 1PZ 0.11743 -0.06535 0.18316 0.88317 -0.01231 9 3 H 1S 0.57205 -0.63830 0.41313 -0.24024 -0.02110 10 4 H 1S -0.02198 -0.02275 -0.01105 -0.01804 0.58050 11 5 C 1S 0.00650 -0.00836 -0.00392 0.00692 -0.02804 12 1PX -0.00462 0.00960 -0.00622 0.00963 -0.00391 13 1PY -0.01048 0.00945 0.01578 -0.01096 -0.02154 14 1PZ 0.00511 -0.00174 -0.01551 -0.01825 0.00608 15 6 H 1S 0.01805 -0.00168 -0.02560 -0.00769 -0.00217 16 7 H 1S 0.03896 -0.00581 -0.05158 0.02510 0.00898 17 8 C 1S 0.23977 -0.02277 -0.42359 0.05590 -0.00005 18 1PX 0.04931 0.09058 -0.06527 0.00140 -0.00727 19 1PY 0.49545 -0.06968 -0.66624 0.13146 -0.00516 20 1PZ -0.08472 0.00041 0.15804 0.14046 -0.00696 21 9 H 1S 0.02377 -0.01074 -0.01409 0.06629 0.00642 22 10 H 1S -0.00432 0.00141 -0.00747 -0.02915 0.03918 23 11 C 1S -0.02099 -0.01701 0.02369 0.03379 0.00381 24 1PX 0.02314 -0.00043 -0.03140 0.00046 0.00697 25 1PY 0.00152 -0.02369 -0.00169 0.06337 -0.00455 26 1PZ -0.00374 -0.00944 0.00452 0.02148 0.00982 27 12 H 1S 0.00276 0.00077 -0.00654 -0.00818 0.00428 28 13 H 1S 0.00509 0.00449 -0.00462 -0.01663 0.04615 29 14 C 1S -0.00594 -0.01302 0.00217 -0.01241 0.22529 30 1PX 0.01447 0.02821 0.01750 0.01237 -0.38612 31 1PY 0.00060 -0.01860 0.00190 -0.02008 0.28177 32 1PZ -0.01071 0.01310 -0.01325 -0.05615 -0.12286 33 15 H 1S 0.03780 0.03968 0.02823 0.03387 -0.00527 34 16 H 1S -0.00829 0.01865 -0.01649 -0.09814 0.00636 6 7 8 9 10 6 1PX 0.96326 7 1PY 0.02566 1.04351 8 1PZ 0.01078 0.00138 1.00452 9 3 H 1S 0.01653 0.00190 -0.03655 0.85812 10 4 H 1S 0.11701 0.73483 -0.27575 -0.01026 0.86391 11 5 C 1S -0.00270 0.03155 0.02181 0.02932 0.01142 12 1PX -0.03254 -0.00994 -0.04585 -0.04701 0.00063 13 1PY -0.00117 0.02801 0.03269 0.03477 0.00729 14 1PZ 0.00295 -0.00075 0.01320 -0.00611 -0.00399 15 6 H 1S -0.00428 0.00523 0.00814 0.00488 0.00455 16 7 H 1S 0.00392 -0.01267 -0.01593 -0.00918 0.00809 17 8 C 1S 0.00432 -0.00251 -0.02370 -0.01854 0.03767 18 1PX 0.01420 -0.01499 -0.00574 -0.00061 0.00790 19 1PY 0.02457 0.00413 -0.02943 -0.02834 0.07007 20 1PZ 0.00349 -0.03059 -0.08128 0.00994 -0.00820 21 9 H 1S -0.01011 -0.04543 -0.11470 0.02204 0.00606 22 10 H 1S -0.05005 0.00302 0.06890 -0.01931 -0.01218 23 11 C 1S 0.00834 -0.00430 0.00138 0.00823 0.02330 24 1PX 0.01312 0.01239 0.01599 -0.00457 -0.00059 25 1PY -0.00909 -0.00184 -0.02435 -0.00099 0.04444 26 1PZ 0.01188 -0.00117 -0.00012 0.00333 0.01540 27 12 H 1S 0.00153 0.00123 0.01169 0.00159 0.00342 28 13 H 1S 0.05650 -0.03591 0.01973 0.01263 -0.01015 29 14 C 1S 0.32117 -0.23873 0.09408 0.03989 -0.02152 30 1PX -0.40689 0.34142 -0.15067 -0.06169 0.02901 31 1PY 0.36976 -0.17037 0.13582 0.04574 -0.03085 32 1PZ -0.16531 0.13685 0.08628 -0.01423 0.01561 33 15 H 1S 0.00470 -0.00070 -0.01631 -0.01142 -0.01623 34 16 H 1S -0.00402 0.00998 0.03923 0.00603 0.02605 11 12 13 14 15 11 5 C 1S 1.03291 12 1PX -0.00405 1.00461 13 1PY -0.07102 0.00298 1.09294 14 1PZ -0.06900 0.03577 -0.04155 1.24628 15 6 H 1S 0.38381 0.10083 -0.07813 0.87782 0.81197 16 7 H 1S 0.55115 -0.12085 -0.75203 -0.27679 0.03685 17 8 C 1S 0.21649 -0.36513 0.28566 -0.05061 0.05905 18 1PX 0.38830 -0.44597 0.39266 -0.04454 0.08136 19 1PY -0.21236 0.32425 -0.13252 0.01594 -0.04519 20 1PZ -0.12968 0.13036 -0.10808 0.04463 0.03929 21 9 H 1S -0.01369 -0.01431 0.01064 -0.05392 0.00917 22 10 H 1S 0.01236 -0.01570 -0.00195 0.03174 0.02953 23 11 C 1S 0.22291 0.37279 0.20201 -0.12832 0.04915 24 1PX -0.44290 -0.54646 -0.31780 0.20071 -0.06885 25 1PY -0.16195 -0.26624 -0.02589 0.09099 -0.01322 26 1PZ 0.00493 0.02758 0.01706 0.06522 0.03253 27 12 H 1S 0.01409 0.01812 -0.00085 0.03680 0.06147 28 13 H 1S -0.00597 0.01334 -0.00256 -0.02721 -0.01859 29 14 C 1S -0.00136 0.00511 -0.00186 -0.02666 0.00091 30 1PX 0.01556 0.01837 -0.00254 -0.00783 -0.00561 31 1PY 0.00384 0.01774 0.01034 0.01913 0.00241 32 1PZ -0.01435 -0.00314 0.00145 -0.00911 0.01310 33 15 H 1S 0.04326 0.05337 0.02719 -0.00875 0.00851 34 16 H 1S -0.00334 0.01071 -0.00085 -0.01168 0.02203 16 17 18 19 20 16 7 H 1S 0.84187 17 8 C 1S -0.01346 1.03270 18 1PX -0.00549 -0.05394 1.07660 19 1PY -0.00099 -0.02139 0.03952 1.01131 20 1PZ 0.00578 0.00159 0.03079 -0.02303 1.12938 21 9 H 1S 0.01926 0.48011 -0.14576 -0.10259 0.83176 22 10 H 1S -0.01544 0.50135 -0.65929 -0.30905 -0.42489 23 11 C 1S -0.01669 0.00051 -0.00957 -0.00762 -0.00668 24 1PX 0.01407 0.00650 0.03176 -0.01197 -0.00349 25 1PY 0.00513 -0.01337 0.00469 0.00995 -0.00609 26 1PZ -0.00238 0.00185 0.00370 -0.00124 -0.00877 27 12 H 1S -0.00865 0.00597 0.01007 -0.00646 -0.00428 28 13 H 1S -0.00134 0.03686 0.05204 -0.03042 -0.01243 29 14 C 1S 0.03810 -0.02391 -0.01862 -0.00776 0.00825 30 1PX -0.01350 0.01873 0.00636 0.01787 -0.01180 31 1PY -0.06360 0.00677 0.01830 -0.02629 -0.00484 32 1PZ -0.01915 0.01091 0.01268 0.00911 -0.00571 33 15 H 1S -0.00981 0.00724 0.00317 0.00047 -0.00326 34 16 H 1S 0.00404 0.00282 0.00210 0.00736 0.00957 21 22 23 24 25 21 9 H 1S 0.86680 22 10 H 1S 0.02028 0.85284 23 11 C 1S 0.01417 0.02968 1.02881 24 1PX -0.03488 -0.04345 0.05101 1.03795 25 1PY -0.02640 -0.00929 -0.02493 -0.04473 1.02627 26 1PZ -0.00656 0.00593 -0.02159 -0.01195 -0.03183 27 12 H 1S -0.00475 0.00329 0.48450 0.28334 -0.00323 28 13 H 1S 0.00544 -0.00622 0.49299 0.50424 -0.50402 29 14 C 1S 0.00669 0.00589 0.21933 0.00094 0.42911 30 1PX -0.00448 -0.00221 -0.08815 0.10055 -0.11811 31 1PY -0.00205 -0.00070 -0.42923 -0.03630 -0.60438 32 1PZ 0.00631 -0.00572 -0.15647 -0.01006 -0.25125 33 15 H 1S 0.00138 0.00775 -0.00051 0.01618 0.01795 34 16 H 1S 0.01981 -0.00544 0.00768 0.00119 0.01346 26 27 28 29 30 26 1PZ 1.14259 27 12 H 1S -0.80825 0.85896 28 13 H 1S 0.46721 0.01433 0.87667 29 14 C 1S 0.16165 0.00644 0.00035 1.05344 30 1PX -0.03070 -0.00882 0.00704 0.04012 1.06873 31 1PY -0.26710 -0.01130 -0.01551 0.02783 0.03912 32 1PZ -0.01453 0.00043 -0.00138 0.02754 -0.02769 33 15 H 1S 0.00673 -0.01759 0.00872 0.50657 0.70185 34 16 H 1S -0.01328 0.06918 -0.02179 0.50347 0.06408 31 32 33 34 31 1PY 1.02871 32 1PZ -0.02347 1.12657 33 15 H 1S 0.31688 -0.34321 0.85980 34 16 H 1S -0.00477 0.83799 0.02040 0.85859 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11512 2 1PX 0.00000 1.03537 3 1PY 0.00000 0.00000 0.99328 4 1PZ 0.00000 0.00000 0.00000 1.02845 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12716 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.96326 7 1PY 0.00000 1.04351 8 1PZ 0.00000 0.00000 1.00452 9 3 H 1S 0.00000 0.00000 0.00000 0.85812 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.86391 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 C 1S 1.03291 12 1PX 0.00000 1.00461 13 1PY 0.00000 0.00000 1.09294 14 1PZ 0.00000 0.00000 0.00000 1.24628 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.81197 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.84187 17 8 C 1S 0.00000 1.03270 18 1PX 0.00000 0.00000 1.07660 19 1PY 0.00000 0.00000 0.00000 1.01131 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.12938 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.86680 22 10 H 1S 0.00000 0.85284 23 11 C 1S 0.00000 0.00000 1.02881 24 1PX 0.00000 0.00000 0.00000 1.03795 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02627 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.14259 27 12 H 1S 0.00000 0.85896 28 13 H 1S 0.00000 0.00000 0.87667 29 14 C 1S 0.00000 0.00000 0.00000 1.05344 30 1PX 0.00000 0.00000 0.00000 0.00000 1.06873 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.02871 32 1PZ 0.00000 1.12657 33 15 H 1S 0.00000 0.00000 0.85980 34 16 H 1S 0.00000 0.00000 0.00000 0.85859 Gross orbital populations: 1 1 1 C 1S 1.11512 2 1PX 1.03537 3 1PY 0.99328 4 1PZ 1.02845 5 2 C 1S 1.12716 6 1PX 0.96326 7 1PY 1.04351 8 1PZ 1.00452 9 3 H 1S 0.85812 10 4 H 1S 0.86391 11 5 C 1S 1.03291 12 1PX 1.00461 13 1PY 1.09294 14 1PZ 1.24628 15 6 H 1S 0.81197 16 7 H 1S 0.84187 17 8 C 1S 1.03270 18 1PX 1.07660 19 1PY 1.01131 20 1PZ 1.12938 21 9 H 1S 0.86680 22 10 H 1S 0.85284 23 11 C 1S 1.02881 24 1PX 1.03795 25 1PY 1.02627 26 1PZ 1.14259 27 12 H 1S 0.85896 28 13 H 1S 0.87667 29 14 C 1S 1.05344 30 1PX 1.06873 31 1PY 1.02871 32 1PZ 1.12657 33 15 H 1S 0.85980 34 16 H 1S 0.85859 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.172232 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.138450 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.858118 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.863909 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.376745 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.811966 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 0.841865 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.249984 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.866799 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.852840 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.235617 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858960 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.876668 0.000000 0.000000 0.000000 14 C 0.000000 4.277453 0.000000 0.000000 15 H 0.000000 0.000000 0.859799 0.000000 16 H 0.000000 0.000000 0.000000 0.858594 Mulliken charges: 1 1 C -0.172232 2 C -0.138450 3 H 0.141882 4 H 0.136091 5 C -0.376745 6 H 0.188034 7 H 0.158135 8 C -0.249984 9 H 0.133201 10 H 0.147160 11 C -0.235617 12 H 0.141040 13 H 0.123332 14 C -0.277453 15 H 0.140201 16 H 0.141406 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.030350 2 C -0.002359 5 C -0.030577 8 C 0.030377 11 C 0.028755 14 C 0.004154 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2870 Y= -0.3724 Z= 0.8194 Tot= 0.9447 N-N= 1.509109391660D+02 E-N=-2.586208780230D+02 KE=-2.148676764158D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.194821 -1.215102 2 O -1.022449 -1.037318 3 O -0.959579 -0.971742 4 O -0.807340 -0.805660 5 O -0.773347 -0.773878 6 O -0.658740 -0.660171 7 O -0.628357 -0.624900 8 O -0.596596 -0.616337 9 O -0.538061 -0.487262 10 O -0.532831 -0.540115 11 O -0.515169 -0.501760 12 O -0.484136 -0.473108 13 O -0.459547 -0.463353 14 O -0.424472 -0.426200 15 O -0.416016 -0.404275 16 O -0.360412 -0.383993 17 O -0.333654 -0.358210 18 V 0.042428 -0.260709 19 V 0.151144 -0.184781 20 V 0.157809 -0.197331 21 V 0.171203 -0.174364 22 V 0.180634 -0.168839 23 V 0.183295 -0.190979 24 V 0.208517 -0.221313 25 V 0.212619 -0.212050 26 V 0.215576 -0.221807 27 V 0.220627 -0.213437 28 V 0.228971 -0.222158 29 V 0.231843 -0.212084 30 V 0.238133 -0.189225 31 V 0.240759 -0.222392 32 V 0.252352 -0.206117 33 V 0.258169 -0.216019 34 V 0.262436 -0.220342 Total kinetic energy from orbitals=-2.148676764158D+01 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 0.098627235 -0.053953498 0.027440632 2 6 -0.047471641 -0.017892741 0.008965845 3 1 0.000781939 0.004761087 -0.010983234 4 1 -0.002759817 0.009797838 -0.011293496 5 6 -0.030301438 0.085059393 0.008784985 6 1 -0.022479857 0.074729432 -0.067972718 7 1 0.000227443 0.009276856 0.021340004 8 6 -0.093065288 -0.105008444 0.007784762 9 1 -0.035039730 0.005270317 -0.033649738 10 1 -0.026264146 -0.015372655 0.013678841 11 6 0.054523197 0.074854052 0.096730224 12 1 0.013794379 0.008021774 0.032991905 13 1 0.016658904 0.038906022 -0.002851470 14 6 0.037172884 -0.105145950 -0.055904738 15 1 0.030892820 -0.012460899 -0.005059201 16 1 0.004703117 -0.000842584 -0.030002604 ------------------------------------------------------------------- Cartesian Forces: Max 0.105145950 RMS 0.045149819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.180137028 RMS 0.036040766 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01120 0.01586 0.01920 0.02074 0.02213 Eigenvalues --- 0.02951 0.03849 0.04390 0.05142 0.06128 Eigenvalues --- 0.06394 0.06652 0.06754 0.08772 0.09295 Eigenvalues --- 0.09822 0.10195 0.10652 0.12137 0.12535 Eigenvalues --- 0.14894 0.15748 0.15816 0.20423 0.20790 Eigenvalues --- 0.22074 0.29818 0.33720 0.33725 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.38430 0.41340 0.43923 Eigenvalues --- 0.45199 0.46353 RFO step: Lambda=-2.03983539D-01 EMin= 1.12041349D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.541 Iteration 1 RMS(Cart)= 0.05963617 RMS(Int)= 0.00122127 Iteration 2 RMS(Cart)= 0.00109071 RMS(Int)= 0.00031089 Iteration 3 RMS(Cart)= 0.00000151 RMS(Int)= 0.00031089 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 -0.03343 0.00000 -0.03388 -0.03427 2.60220 R2 2.07796 -0.00731 0.00000 -0.00732 -0.00732 2.07065 R3 2.70891 0.07201 0.00000 0.06263 0.06255 2.77146 R4 2.07805 -0.01125 0.00000 -0.01126 -0.01126 2.06679 R5 2.86210 0.01534 0.00000 0.00925 0.00894 2.87104 R6 2.02201 0.08102 0.00000 0.07613 0.07613 2.09814 R7 2.02201 0.01683 0.00000 0.01581 0.01581 2.03782 R8 2.63643 0.18014 0.00000 0.15090 0.15120 2.78763 R9 2.66739 0.13702 0.00000 0.12265 0.12303 2.79042 R10 2.02201 0.04397 0.00000 0.04132 0.04132 2.06333 R11 2.02201 0.03011 0.00000 0.02829 0.02829 2.05030 R12 2.02201 0.03533 0.00000 0.03319 0.03319 2.05520 R13 2.02201 0.03871 0.00000 0.03637 0.03637 2.05838 R14 2.63697 0.16239 0.00000 0.13380 0.13388 2.77085 R15 2.02201 0.02814 0.00000 0.02644 0.02644 2.04845 R16 2.02201 0.02821 0.00000 0.02651 0.02651 2.04851 A1 2.09435 -0.01744 0.00000 -0.01717 -0.01713 2.07721 A2 2.04784 0.03758 0.00000 0.03596 0.03529 2.08313 A3 2.07880 -0.01381 0.00000 -0.00960 -0.00938 2.06942 A4 2.09406 -0.01427 0.00000 -0.01100 -0.01062 2.08344 A5 2.07007 0.04049 0.00000 0.03787 0.03714 2.10721 A6 2.10887 -0.02529 0.00000 -0.02627 -0.02594 2.08292 A7 1.91063 -0.01782 0.00000 -0.03338 -0.03395 1.87668 A8 1.42655 0.02733 0.00000 0.05944 0.05969 1.48624 A9 1.51879 0.01301 0.00000 0.02697 0.02797 1.54676 A10 2.02631 0.01659 0.00000 0.01407 0.01308 2.03940 A11 2.13908 -0.00292 0.00000 -0.01371 -0.01448 2.12460 A12 2.10588 -0.01807 0.00000 -0.00939 -0.00935 2.09653 A13 2.07876 -0.03034 0.00000 -0.03257 -0.03214 2.04662 A14 1.72753 0.00836 0.00000 0.01592 0.01610 1.74362 A15 2.00575 0.00174 0.00000 -0.00928 -0.00924 1.99651 A16 1.86361 0.01263 0.00000 0.01496 0.01487 1.87849 A17 1.86387 0.01922 0.00000 0.02887 0.02863 1.89250 A18 1.91063 -0.01177 0.00000 -0.01839 -0.01857 1.89206 A19 1.93906 0.00772 0.00000 0.00799 0.00789 1.94695 A20 1.82516 0.01122 0.00000 0.01143 0.01150 1.83666 A21 2.05678 -0.03355 0.00000 -0.03498 -0.03444 2.02234 A22 1.91063 -0.01119 0.00000 -0.01619 -0.01627 1.89437 A23 1.86398 0.00932 0.00000 0.01028 0.00998 1.87396 A24 1.86375 0.01696 0.00000 0.02162 0.02169 1.88544 A25 1.94544 0.00254 0.00000 0.00279 0.00226 1.94770 A26 1.97306 -0.01288 0.00000 -0.02532 -0.02529 1.94777 A27 1.89096 -0.00191 0.00000 -0.00017 -0.00005 1.89092 A28 1.82783 0.01048 0.00000 0.02463 0.02480 1.85262 A29 1.91510 0.00754 0.00000 0.00987 0.01000 1.92510 A30 1.91063 -0.00513 0.00000 -0.01086 -0.01125 1.89939 D1 -0.00091 0.00048 0.00000 0.00182 0.00200 0.00109 D2 -2.99090 -0.00424 0.00000 -0.00033 -0.00003 -2.99093 D3 2.76603 0.01606 0.00000 0.02654 0.02665 2.79268 D4 -0.22396 0.01133 0.00000 0.02439 0.02462 -0.19934 D5 -0.24958 -0.01079 0.00000 -0.01009 -0.00975 -0.25933 D6 1.75734 -0.00274 0.00000 0.00505 0.00507 1.76241 D7 -2.49326 -0.01087 0.00000 -0.01084 -0.01099 -2.50426 D8 2.52080 0.00370 0.00000 0.01260 0.01302 2.53382 D9 -1.75546 0.01175 0.00000 0.02774 0.02783 -1.72763 D10 0.27712 0.00362 0.00000 0.01185 0.01177 0.28889 D11 0.69702 0.00604 0.00000 -0.00261 -0.00261 0.69441 D12 2.75049 0.01256 0.00000 0.01383 0.01355 2.76404 D13 -1.41186 -0.00364 0.00000 -0.01648 -0.01645 -1.42831 D14 -2.29163 0.00022 0.00000 -0.00621 -0.00602 -2.29765 D15 -0.23816 0.00674 0.00000 0.01022 0.01014 -0.22802 D16 1.88267 -0.00946 0.00000 -0.02009 -0.01986 1.86281 D17 1.66850 0.01302 0.00000 0.03228 0.03181 1.70031 D18 -0.26459 0.00969 0.00000 0.01893 0.01859 -0.24600 D19 -2.30735 0.00759 0.00000 0.01857 0.01801 -2.28934 D20 -2.73508 0.00602 0.00000 0.02296 0.02332 -2.71176 D21 1.61501 0.00269 0.00000 0.00961 0.01011 1.62512 D22 -0.42775 0.00059 0.00000 0.00926 0.00952 -0.41822 D23 0.24541 -0.02363 0.00000 -0.03882 -0.03876 0.20665 D24 -1.68768 -0.02696 0.00000 -0.05217 -0.05197 -1.73965 D25 2.55275 -0.02906 0.00000 -0.05252 -0.05256 2.50019 D26 3.02433 -0.02223 0.00000 -0.04681 -0.04684 2.97750 D27 0.96482 -0.01931 0.00000 -0.03824 -0.03821 0.92662 D28 -1.10070 -0.02970 0.00000 -0.05388 -0.05389 -1.15459 D29 1.08228 -0.00889 0.00000 -0.02198 -0.02175 1.06053 D30 -0.97723 -0.00597 0.00000 -0.01340 -0.01312 -0.99035 D31 -3.04276 -0.01637 0.00000 -0.02904 -0.02880 -3.07156 D32 -1.88756 0.02102 0.00000 0.04126 0.04082 -1.84675 D33 2.33611 0.02394 0.00000 0.04983 0.04944 2.38556 D34 0.27058 0.01354 0.00000 0.03419 0.03376 0.30435 D35 -0.70491 -0.00166 0.00000 -0.01032 -0.01048 -0.71539 D36 -2.84416 0.00588 0.00000 0.00320 0.00318 -2.84097 D37 1.38979 0.00257 0.00000 -0.00221 -0.00237 1.38742 D38 1.49045 -0.00834 0.00000 -0.01687 -0.01697 1.47348 D39 -0.64879 -0.00079 0.00000 -0.00336 -0.00331 -0.65210 D40 -2.69803 -0.00411 0.00000 -0.00876 -0.00886 -2.70689 D41 -2.74986 -0.00830 0.00000 -0.01985 -0.01987 -2.76973 D42 1.39408 -0.00076 0.00000 -0.00634 -0.00622 1.38787 D43 -0.65515 -0.00407 0.00000 -0.01174 -0.01177 -0.66692 Item Value Threshold Converged? Maximum Force 0.180137 0.000450 NO RMS Force 0.036041 0.000300 NO Maximum Displacement 0.225667 0.001800 NO RMS Displacement 0.059525 0.001200 NO Predicted change in Energy=-9.246081D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.338174 -0.919066 -0.224426 2 6 0 -1.973898 -0.817531 -0.381392 3 1 0 -3.769593 -1.884039 0.064273 4 1 0 -1.347885 -1.699088 -0.216644 5 6 0 -3.396584 1.521132 0.368027 6 1 0 -3.460275 1.775384 -0.710878 7 1 0 -3.947940 2.271712 0.911639 8 6 0 -4.129109 0.296425 -0.005556 9 1 0 -4.528860 0.443880 -1.010855 10 1 0 -4.961413 0.172143 0.679273 11 6 0 -1.924982 1.567793 0.255631 12 1 0 -1.447854 1.513379 1.231431 13 1 0 -1.702259 2.538658 -0.185131 14 6 0 -1.314702 0.535586 -0.588207 15 1 0 -0.263824 0.512144 -0.323357 16 1 0 -1.405823 0.803033 -1.634764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377024 0.000000 3 H 1.095739 2.135551 0.000000 4 H 2.137696 1.093698 2.444952 0.000000 5 C 2.511768 2.838135 3.438981 3.861194 0.000000 6 H 2.740730 3.006840 3.753387 4.096145 1.110287 7 H 3.441442 3.887442 4.245010 4.878582 1.078369 8 C 1.466595 2.455013 2.211007 3.429554 1.475149 9 H 1.973278 2.918084 2.674247 3.916846 2.084187 10 H 2.154603 3.321101 2.454903 4.166744 2.089338 11 C 2.900350 2.469405 3.918463 3.350909 1.476625 12 H 3.407289 2.882892 4.277287 3.525175 2.131449 13 H 3.825391 3.372880 4.888387 4.252654 2.052336 14 C 2.518489 1.519289 3.508106 2.265596 2.493977 15 H 3.392606 2.166970 4.264079 2.464979 3.363072 16 H 2.947653 2.126001 3.961628 2.876635 2.913755 6 7 8 9 10 6 H 0.000000 7 H 1.765424 0.000000 8 C 1.769784 2.185367 0.000000 9 H 1.733426 2.715589 1.091865 0.000000 10 H 2.599291 2.342928 1.084973 1.765637 0.000000 11 C 1.826022 2.240136 2.557884 3.106018 3.368564 12 H 2.809101 2.632065 3.193782 3.957812 3.801170 13 H 1.987365 2.513414 3.308997 3.613806 4.119427 14 C 2.481054 3.492509 2.884020 3.243125 3.877770 15 H 3.458792 4.265444 3.884323 4.320631 4.815414 16 H 2.453528 3.886328 3.213605 3.204936 4.288940 11 12 13 14 15 11 C 0.000000 12 H 1.087565 0.000000 13 H 1.089246 1.767079 0.000000 14 C 1.466273 2.069998 2.079656 0.000000 15 H 2.051601 2.195852 2.488968 1.083992 0.000000 16 H 2.104276 2.953207 2.280725 1.084026 1.763113 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 -1.186022 0.919684 -0.045309 2 6 0 0.083302 1.451000 -0.097416 3 1 0 -2.022561 1.501164 -0.448705 4 1 0 0.232862 2.440780 -0.538034 5 6 0 -0.168771 -1.375876 -0.113001 6 1 0 -0.049429 -1.348973 0.990525 7 1 0 -0.351200 -2.400602 -0.395019 8 6 0 -1.353224 -0.527967 0.119776 9 1 0 -1.585496 -0.569794 1.185829 10 1 0 -2.189153 -0.948006 -0.429729 11 6 0 1.168775 -0.762652 -0.236895 12 1 0 1.513653 -0.761267 -1.268329 13 1 0 1.830803 -1.399168 0.348787 14 6 0 1.293396 0.608235 0.268175 15 1 0 2.203335 1.007540 -0.164959 16 1 0 1.392448 0.603782 1.347657 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9209024 4.6432494 2.6061974 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 148.3228376286 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\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 1\pro1-PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.001556 0.002501 0.003567 Ang= 0.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.710355415208E-01 A.U. after 13 cycles NFock= 12 Conv=0.34D-08 -V/T= 1.0033 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 0.067980731 -0.020429081 0.029371071 2 6 -0.033915870 -0.003750494 0.008718448 3 1 -0.002492888 0.003931659 -0.009594615 4 1 0.000049475 0.006174802 -0.010293398 5 6 -0.012385582 0.029928901 -0.040932868 6 1 -0.018104270 0.048477743 -0.029064895 7 1 0.004063241 -0.001114608 0.016198852 8 6 -0.035643283 -0.048395365 0.008753974 9 1 -0.020831780 0.006487769 -0.014697569 10 1 -0.011128150 -0.009623095 0.007407556 11 6 0.022483483 0.026961275 0.055083282 12 1 0.005112185 0.004174518 0.016408721 13 1 0.010380203 0.018228026 0.000687497 14 6 0.005182543 -0.053814308 -0.018056257 15 1 0.016747699 -0.007456296 -0.003674440 16 1 0.002502263 0.000218556 -0.016315360 ------------------------------------------------------------------- Cartesian Forces: Max 0.067980731 RMS 0.023922784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.071411276 RMS 0.016886148 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.06D-02 DEPred=-9.25D-02 R= 8.71D-01 TightC=F SS= 1.41D+00 RLast= 3.42D-01 DXNew= 5.0454D-01 1.0273D+00 Trust test= 8.71D-01 RLast= 3.42D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01123 0.01564 0.01910 0.02077 0.02196 Eigenvalues --- 0.03060 0.03869 0.04513 0.05153 0.06156 Eigenvalues --- 0.06604 0.06699 0.06764 0.08658 0.09423 Eigenvalues --- 0.09572 0.10101 0.10620 0.11946 0.12417 Eigenvalues --- 0.15079 0.15529 0.15818 0.20418 0.20821 Eigenvalues --- 0.22120 0.29676 0.33711 0.33723 0.37130 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37564 0.38465 0.43146 0.43900 Eigenvalues --- 0.44824 0.66853 RFO step: Lambda=-6.38752897D-02 EMin= 1.12279672D-02 Quartic linear search produced a step of 1.35228. Iteration 1 RMS(Cart)= 0.11094531 RMS(Int)= 0.01510074 Iteration 2 RMS(Cart)= 0.01256730 RMS(Int)= 0.00451316 Iteration 3 RMS(Cart)= 0.00025943 RMS(Int)= 0.00450858 Iteration 4 RMS(Cart)= 0.00000073 RMS(Int)= 0.00450858 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60220 -0.03201 -0.04634 -0.06499 -0.11319 2.48901 R2 2.07065 -0.00501 -0.00989 -0.00822 -0.01811 2.05254 R3 2.77146 0.03087 0.08459 -0.02184 0.06347 2.83494 R4 2.06679 -0.00650 -0.01522 -0.00590 -0.02113 2.04566 R5 2.87104 -0.00307 0.01208 -0.06579 -0.05647 2.81457 R6 2.09814 0.04038 0.10295 0.00351 0.10646 2.20460 R7 2.03782 0.00531 0.02139 -0.01507 0.00632 2.04414 R8 2.78763 0.07141 0.20446 -0.08050 0.12660 2.91422 R9 2.79042 0.05798 0.16637 -0.04626 0.12173 2.91215 R10 2.06333 0.02204 0.05587 0.00251 0.05839 2.12171 R11 2.05030 0.01431 0.03826 -0.00226 0.03600 2.08630 R12 2.05520 0.01676 0.04489 -0.00284 0.04205 2.09725 R13 2.05838 0.01809 0.04918 -0.00449 0.04469 2.10307 R14 2.77085 0.06941 0.18104 -0.05237 0.12797 2.89882 R15 2.04845 0.01550 0.03576 0.00879 0.04455 2.09299 R16 2.04851 0.01560 0.03584 0.00911 0.04495 2.09346 A1 2.07721 -0.00683 -0.02317 0.02303 -0.00264 2.07458 A2 2.08313 0.01932 0.04772 0.02162 0.06418 2.14730 A3 2.06942 -0.00865 -0.01268 -0.01201 -0.02711 2.04231 A4 2.08344 -0.00372 -0.01437 0.03043 0.01877 2.10220 A5 2.10721 0.01872 0.05022 -0.00162 0.04327 2.15048 A6 2.08292 -0.01452 -0.03508 -0.02798 -0.06061 2.02232 A7 1.87668 -0.01233 -0.04591 -0.06461 -0.10852 1.76816 A8 1.48624 0.01850 0.08071 0.16499 0.24493 1.73117 A9 1.54676 0.01312 0.03783 0.14526 0.18856 1.73532 A10 2.03940 0.00728 0.01769 -0.01062 -0.02057 2.01882 A11 2.12460 -0.00508 -0.01958 -0.04889 -0.08722 2.03737 A12 2.09653 -0.00682 -0.01264 0.00405 -0.02298 2.07355 A13 2.04662 -0.01632 -0.04347 -0.01463 -0.05455 1.99207 A14 1.74362 0.00998 0.02177 0.09098 0.11344 1.85707 A15 1.99651 -0.00123 -0.01250 -0.04858 -0.06161 1.93490 A16 1.87849 0.00269 0.02011 -0.02927 -0.00918 1.86930 A17 1.89250 0.01152 0.03872 0.02333 0.05884 1.95134 A18 1.89206 -0.00662 -0.02512 -0.01888 -0.04250 1.84956 A19 1.94695 0.00429 0.01067 0.00656 0.01686 1.96380 A20 1.83666 0.00551 0.01555 0.00190 0.01862 1.85528 A21 2.02234 -0.01700 -0.04657 -0.01487 -0.06007 1.96227 A22 1.89437 -0.00619 -0.02200 -0.01861 -0.04113 1.85324 A23 1.87396 0.00454 0.01350 0.00788 0.02094 1.89489 A24 1.88544 0.00925 0.02934 0.01634 0.04585 1.93129 A25 1.94770 0.00038 0.00305 0.00084 -0.00097 1.94673 A26 1.94777 -0.00863 -0.03419 -0.04741 -0.07990 1.86788 A27 1.89092 0.00159 -0.00006 0.02857 0.02950 1.92042 A28 1.85262 0.00768 0.03353 0.04794 0.08290 1.93553 A29 1.92510 0.00232 0.01353 -0.01091 0.00367 1.92877 A30 1.89939 -0.00339 -0.01521 -0.02043 -0.03764 1.86175 D1 0.00109 0.00070 0.00271 0.00985 0.01256 0.01365 D2 -2.99093 -0.00171 -0.00004 0.00584 0.00590 -2.98502 D3 2.79268 0.01107 0.03605 0.11056 0.14801 2.94069 D4 -0.19934 0.00866 0.03330 0.10655 0.14136 -0.05798 D5 -0.25933 -0.00552 -0.01318 -0.01680 -0.02709 -0.28642 D6 1.76241 -0.00294 0.00685 0.00110 0.00882 1.77122 D7 -2.50426 -0.00536 -0.01486 0.01236 -0.00441 -2.50866 D8 2.53382 0.00513 0.01760 0.09044 0.11050 2.64432 D9 -1.72763 0.00771 0.03764 0.10834 0.14641 -1.58122 D10 0.28889 0.00529 0.01592 0.11960 0.13318 0.42207 D11 0.69441 0.00155 -0.00353 -0.06246 -0.06606 0.62835 D12 2.76404 0.00577 0.01832 -0.03284 -0.01585 2.74820 D13 -1.42831 -0.00265 -0.02224 -0.06849 -0.09034 -1.51865 D14 -2.29765 -0.00177 -0.00815 -0.07142 -0.07870 -2.37635 D15 -0.22802 0.00245 0.01371 -0.04179 -0.02848 -0.25650 D16 1.86281 -0.00597 -0.02685 -0.07745 -0.10298 1.75983 D17 1.70031 0.01182 0.04301 0.14468 0.18631 1.88662 D18 -0.24600 0.00641 0.02514 0.05881 0.08199 -0.16401 D19 -2.28934 0.00669 0.02435 0.08447 0.10652 -2.18282 D20 -2.71176 0.00778 0.03154 0.15451 0.18872 -2.52304 D21 1.62512 0.00237 0.01367 0.06864 0.08440 1.70952 D22 -0.41822 0.00265 0.01288 0.09429 0.10893 -0.30929 D23 0.20665 -0.01522 -0.05241 -0.12088 -0.17284 0.03381 D24 -1.73965 -0.02063 -0.07028 -0.20675 -0.27716 -2.01681 D25 2.50019 -0.02035 -0.07107 -0.18109 -0.25263 2.24756 D26 2.97750 -0.01493 -0.06334 -0.12296 -0.18809 2.78940 D27 0.92662 -0.01298 -0.05167 -0.10527 -0.15867 0.76794 D28 -1.15459 -0.01858 -0.07288 -0.11845 -0.19310 -1.34770 D29 1.06053 -0.00773 -0.02941 -0.13049 -0.15310 0.90743 D30 -0.99035 -0.00579 -0.01774 -0.11281 -0.12367 -1.11403 D31 -3.07156 -0.01138 -0.03895 -0.12599 -0.15811 3.05352 D32 -1.84675 0.01483 0.05519 0.15320 0.20341 -1.64333 D33 2.38556 0.01677 0.06686 0.17088 0.23284 2.61839 D34 0.30435 0.01118 0.04566 0.15770 0.19840 0.50275 D35 -0.71539 -0.00371 -0.01417 -0.07520 -0.08914 -0.80453 D36 -2.84097 0.00168 0.00430 -0.04855 -0.04365 -2.88463 D37 1.38742 0.00012 -0.00320 -0.04594 -0.04972 1.33770 D38 1.47348 -0.00669 -0.02294 -0.07087 -0.09371 1.37977 D39 -0.65210 -0.00130 -0.00447 -0.04422 -0.04822 -0.70033 D40 -2.70689 -0.00287 -0.01198 -0.04161 -0.05429 -2.76118 D41 -2.76973 -0.00680 -0.02687 -0.08011 -0.10635 -2.87608 D42 1.38787 -0.00141 -0.00841 -0.05346 -0.06086 1.32700 D43 -0.66692 -0.00297 -0.01591 -0.05086 -0.06693 -0.73385 Item Value Threshold Converged? Maximum Force 0.071411 0.000450 NO RMS Force 0.016886 0.000300 NO Maximum Displacement 0.608093 0.001800 NO RMS Displacement 0.115174 0.001200 NO Predicted change in Energy=-4.845419D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.268481 -0.925407 -0.160128 2 6 0 -1.974687 -0.817200 -0.381964 3 1 0 -3.671876 -1.891507 0.129107 4 1 0 -1.328176 -1.680521 -0.289513 5 6 0 -3.441799 1.591741 0.233271 6 1 0 -3.602270 2.097172 -0.805864 7 1 0 -3.948449 2.287789 0.888195 8 6 0 -4.176864 0.260723 -0.024152 9 1 0 -4.712687 0.363842 -1.005404 10 1 0 -4.959700 0.071877 0.731080 11 6 0 -1.901440 1.592507 0.279130 12 1 0 -1.506900 1.487736 1.311144 13 1 0 -1.578888 2.596769 -0.075776 14 6 0 -1.289391 0.488350 -0.592284 15 1 0 -0.220434 0.336940 -0.345091 16 1 0 -1.331135 0.770734 -1.662688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317127 0.000000 3 H 1.086155 2.072626 0.000000 4 H 2.086078 1.082519 2.390123 0.000000 5 C 2.553593 2.886855 3.492392 3.930446 0.000000 6 H 3.108758 3.364860 4.097386 4.439492 1.166624 7 H 3.447604 3.892300 4.256668 4.899012 1.081713 8 C 1.500184 2.477808 2.215985 3.457436 1.542140 9 H 2.112436 3.046339 2.730750 4.018312 2.158056 10 H 2.156166 3.307511 2.423992 4.159384 2.204954 11 C 2.898558 2.499820 3.910921 3.371157 1.541042 12 H 3.330325 2.897959 4.183732 3.554138 2.217310 13 H 3.907373 3.450448 4.956530 4.289960 2.139166 14 C 2.470276 1.489405 3.443887 2.190246 2.555753 15 H 3.304288 2.100191 4.135613 2.302245 3.505171 16 H 2.981257 2.139147 3.972043 2.809674 2.953577 6 7 8 9 10 6 H 0.000000 7 H 1.739544 0.000000 8 C 2.076964 2.234625 0.000000 9 H 2.068158 2.805593 1.122762 0.000000 10 H 2.882124 2.440816 1.104025 1.778099 0.000000 11 C 2.079596 2.246024 2.653900 3.326072 3.445218 12 H 3.040347 2.603869 3.227582 4.111764 3.776633 13 H 2.208325 2.576728 3.494175 3.958644 4.296043 14 C 2.825479 3.535589 2.951625 3.450381 3.923762 15 H 3.840253 4.384621 3.970157 4.540603 4.867139 16 H 2.766160 3.957120 3.323114 3.468786 4.402841 11 12 13 14 15 11 C 0.000000 12 H 1.109817 0.000000 13 H 1.112897 1.777269 0.000000 14 C 1.533991 2.160814 2.189982 0.000000 15 H 2.189036 2.392162 2.650425 1.107564 0.000000 16 H 2.184311 3.064092 2.431887 1.107812 1.777047 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 -0.863067 1.192882 -0.097030 2 6 0 0.439122 1.385115 -0.050413 3 1 0 -1.496338 1.984601 -0.486750 4 1 0 0.867622 2.321791 -0.383388 5 6 0 -0.522412 -1.336744 -0.020988 6 1 0 -0.457288 -1.646551 1.101862 7 1 0 -0.931118 -2.234319 -0.465310 8 6 0 -1.499219 -0.150312 0.107162 9 1 0 -1.892318 -0.158357 1.158829 10 1 0 -2.379999 -0.271770 -0.547319 11 6 0 0.967049 -1.046593 -0.289553 12 1 0 1.217356 -1.074585 -1.370412 13 1 0 1.537215 -1.877636 0.182483 14 6 0 1.411706 0.306571 0.279968 15 1 0 2.389263 0.610978 -0.142426 16 1 0 1.546531 0.240336 1.377549 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6808292 4.5244203 2.5198689 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 146.2706301848 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\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 1\pro1-PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991923 -0.006671 0.003317 0.126623 Ang= -14.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.126448368805E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 1.0006 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 -0.022098675 0.000570308 0.022003669 2 6 0.021258462 -0.001217021 0.001311291 3 1 -0.007938354 -0.001648870 -0.004909803 4 1 0.004024080 -0.003892063 -0.006247099 5 6 0.001575536 0.009268033 -0.055126067 6 1 -0.001543307 0.000641872 0.015577751 7 1 0.002292232 -0.004780873 0.013349417 8 6 0.001097270 -0.003556644 -0.002105635 9 1 -0.001350241 -0.000580318 0.004933524 10 1 0.001884159 0.000505754 0.001699434 11 6 -0.004878501 0.000153109 0.012452557 12 1 -0.004420742 0.000000206 -0.000870929 13 1 0.003122121 -0.003224006 0.001789803 14 6 0.004640702 0.001577836 -0.002708662 15 1 0.002522876 0.005819700 -0.000711421 16 1 -0.000187619 0.000362976 -0.000437829 ------------------------------------------------------------------- Cartesian Forces: Max 0.055126067 RMS 0.010717674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029623254 RMS 0.004689889 Search for a local minimum. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -5.84D-02 DEPred=-4.85D-02 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 1.01D+00 DXNew= 8.4853D-01 3.0187D+00 Trust test= 1.21D+00 RLast= 1.01D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01138 0.01505 0.01868 0.02066 0.02175 Eigenvalues --- 0.03181 0.03912 0.04776 0.05209 0.06138 Eigenvalues --- 0.06419 0.06560 0.06723 0.08529 0.09151 Eigenvalues --- 0.09616 0.09949 0.10266 0.11318 0.12243 Eigenvalues --- 0.13766 0.15657 0.15797 0.20314 0.20585 Eigenvalues --- 0.22069 0.30374 0.33721 0.33791 0.36929 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37294 0.37937 0.38465 0.43513 0.44070 Eigenvalues --- 0.47910 0.53682 RFO step: Lambda=-1.69976930D-02 EMin= 1.13774807D-02 Quartic linear search produced a step of 0.16088. Iteration 1 RMS(Cart)= 0.05286053 RMS(Int)= 0.00370589 Iteration 2 RMS(Cart)= 0.00314670 RMS(Int)= 0.00257250 Iteration 3 RMS(Cart)= 0.00000674 RMS(Int)= 0.00257249 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00257249 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48901 0.02962 -0.01821 0.08316 0.06397 2.55298 R2 2.05254 0.00311 -0.00291 0.01155 0.00863 2.06117 R3 2.83494 -0.00335 0.01021 -0.01366 -0.00301 2.83193 R4 2.04566 0.00497 -0.00340 0.01768 0.01428 2.05994 R5 2.81457 0.00916 -0.00909 0.03840 0.02780 2.84237 R6 2.20460 -0.01339 0.01713 -0.04980 -0.03267 2.17193 R7 2.04414 0.00393 0.00102 0.01016 0.01117 2.05531 R8 2.91422 -0.00082 0.02037 -0.02011 0.00181 2.91603 R9 2.91215 -0.00197 0.01958 -0.02380 -0.00330 2.90885 R10 2.12171 -0.00372 0.00939 -0.01712 -0.00772 2.11399 R11 2.08630 -0.00026 0.00579 -0.00488 0.00092 2.08722 R12 2.09725 -0.00238 0.00676 -0.01155 -0.00478 2.09247 R13 2.10307 -0.00258 0.00719 -0.01241 -0.00522 2.09785 R14 2.89882 0.00202 0.02059 -0.01363 0.00640 2.90522 R15 2.09299 0.00148 0.00717 -0.00082 0.00635 2.09934 R16 2.09346 0.00052 0.00723 -0.00356 0.00368 2.09714 A1 2.07458 0.00675 -0.00042 0.04476 0.04159 2.11617 A2 2.14730 -0.00272 0.01032 -0.00768 -0.00007 2.14723 A3 2.04231 -0.00357 -0.00436 -0.01795 -0.02542 2.01689 A4 2.10220 0.00375 0.00302 0.01960 0.02321 2.12542 A5 2.15048 -0.00362 0.00696 -0.01616 -0.01132 2.13916 A6 2.02232 -0.00012 -0.00975 0.00161 -0.00745 2.01486 A7 1.76816 0.00040 -0.01746 0.02631 0.01479 1.78294 A8 1.73117 0.00448 0.03940 0.07078 0.10832 1.83948 A9 1.73532 0.00268 0.03033 0.06091 0.08936 1.82468 A10 2.01882 -0.00331 -0.00331 -0.03948 -0.05708 1.96175 A11 2.03737 -0.00449 -0.01403 -0.04546 -0.07080 1.96657 A12 2.07355 0.00349 -0.00370 -0.00591 -0.01841 2.05514 A13 1.99207 0.00141 -0.00878 0.01139 0.00481 1.99688 A14 1.85707 0.00253 0.01825 0.01538 0.03319 1.89026 A15 1.93490 -0.00254 -0.00991 -0.01523 -0.02615 1.90876 A16 1.86930 -0.00097 -0.00148 0.00889 0.00683 1.87613 A17 1.95134 -0.00013 0.00947 -0.01704 -0.00914 1.94220 A18 1.84956 -0.00019 -0.00684 -0.00136 -0.00740 1.84216 A19 1.96380 -0.00158 0.00271 -0.01556 -0.01309 1.95071 A20 1.85528 -0.00012 0.00299 0.00835 0.01157 1.86685 A21 1.96227 0.00272 -0.00966 0.01328 0.00398 1.96625 A22 1.85324 0.00026 -0.00662 0.00048 -0.00612 1.84712 A23 1.89489 0.00078 0.00337 0.00880 0.01256 1.90746 A24 1.93129 -0.00230 0.00738 -0.01681 -0.00999 1.92130 A25 1.94673 -0.00276 -0.00016 -0.01289 -0.01386 1.93288 A26 1.86788 0.00247 -0.01285 0.03553 0.02306 1.89093 A27 1.92042 0.00318 0.00475 0.01476 0.01951 1.93992 A28 1.93553 -0.00028 0.01334 -0.01917 -0.00510 1.93043 A29 1.92877 -0.00163 0.00059 -0.01232 -0.01193 1.91684 A30 1.86175 -0.00074 -0.00606 -0.00395 -0.01058 1.85116 D1 0.01365 0.00033 0.00202 0.01145 0.01169 0.02535 D2 -2.98502 0.00018 0.00095 -0.03262 -0.03409 -3.01912 D3 2.94069 0.00256 0.02381 0.11630 0.14099 3.08169 D4 -0.05798 0.00241 0.02274 0.07223 0.09521 0.03723 D5 -0.28642 0.00009 -0.00436 -0.01258 -0.01623 -0.30264 D6 1.77122 0.00137 0.00142 0.01509 0.01806 1.78929 D7 -2.50866 0.00128 -0.00071 0.01441 0.01407 -2.49460 D8 2.64432 0.00346 0.01778 0.09765 0.11385 2.75817 D9 -1.58122 0.00474 0.02355 0.12531 0.14814 -1.43309 D10 0.42207 0.00465 0.02143 0.12463 0.14414 0.56621 D11 0.62835 -0.00287 -0.01063 -0.05645 -0.06803 0.56031 D12 2.74820 -0.00326 -0.00255 -0.06471 -0.06783 2.68037 D13 -1.51865 -0.00113 -0.01453 -0.04224 -0.05684 -1.57549 D14 -2.37635 -0.00332 -0.01266 -0.10012 -0.11350 -2.48986 D15 -0.25650 -0.00371 -0.00458 -0.10837 -0.11330 -0.36980 D16 1.75983 -0.00159 -0.01657 -0.08591 -0.10231 1.65752 D17 1.88662 0.00468 0.02997 0.05226 0.08406 1.97067 D18 -0.16401 0.00137 0.01319 0.02067 0.03487 -0.12914 D19 -2.18282 0.00224 0.01714 0.02614 0.04462 -2.13819 D20 -2.52304 0.00656 0.03036 0.10923 0.13858 -2.38446 D21 1.70952 0.00325 0.01358 0.07764 0.08940 1.79892 D22 -0.30929 0.00412 0.01752 0.08311 0.09915 -0.21014 D23 0.03381 -0.00241 -0.02781 -0.06197 -0.08869 -0.05488 D24 -2.01681 -0.00572 -0.04459 -0.09356 -0.13787 -2.15469 D25 2.24756 -0.00485 -0.04064 -0.08809 -0.12812 2.11944 D26 2.78940 -0.00364 -0.03026 -0.03468 -0.06652 2.72288 D27 0.76794 -0.00305 -0.02553 -0.03211 -0.05916 0.70878 D28 -1.34770 -0.00174 -0.03107 -0.02475 -0.05689 -1.40458 D29 0.90743 -0.00415 -0.02463 -0.08562 -0.10671 0.80072 D30 -1.11403 -0.00356 -0.01990 -0.08305 -0.09935 -1.21338 D31 3.05352 -0.00225 -0.02544 -0.07569 -0.09707 2.95645 D32 -1.64333 0.00449 0.03272 0.08522 0.11659 -1.52674 D33 2.61839 0.00508 0.03746 0.08779 0.12396 2.74235 D34 0.50275 0.00639 0.03192 0.09515 0.12623 0.62898 D35 -0.80453 -0.00268 -0.01434 -0.03806 -0.05214 -0.85667 D36 -2.88463 -0.00380 -0.00702 -0.06161 -0.06867 -2.95329 D37 1.33770 -0.00168 -0.00800 -0.03688 -0.04516 1.29254 D38 1.37977 -0.00223 -0.01508 -0.04227 -0.05688 1.32289 D39 -0.70033 -0.00335 -0.00776 -0.06582 -0.07341 -0.77373 D40 -2.76118 -0.00123 -0.00873 -0.04110 -0.04990 -2.81108 D41 -2.87608 -0.00275 -0.01711 -0.04595 -0.06259 -2.93867 D42 1.32700 -0.00387 -0.00979 -0.06950 -0.07912 1.24789 D43 -0.73385 -0.00175 -0.01077 -0.04478 -0.05561 -0.78946 Item Value Threshold Converged? Maximum Force 0.029623 0.000450 NO RMS Force 0.004690 0.000300 NO Maximum Displacement 0.183831 0.001800 NO RMS Displacement 0.052871 0.001200 NO Predicted change in Energy=-1.078134D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.270103 -0.929735 -0.104742 2 6 0 -1.951120 -0.832808 -0.380493 3 1 0 -3.725372 -1.886740 0.153232 4 1 0 -1.298621 -1.706022 -0.378821 5 6 0 -3.447238 1.609779 0.135991 6 1 0 -3.640646 2.180670 -0.842604 7 1 0 -3.922398 2.252347 0.873730 8 6 0 -4.177665 0.260177 -0.025866 9 1 0 -4.772970 0.311290 -0.971611 10 1 0 -4.916057 0.104748 0.780708 11 6 0 -1.914157 1.583281 0.271613 12 1 0 -1.597228 1.458185 1.325174 13 1 0 -1.544182 2.582697 -0.039324 14 6 0 -1.262382 0.488119 -0.588238 15 1 0 -0.190243 0.368938 -0.322783 16 1 0 -1.282793 0.786620 -1.656902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350981 0.000000 3 H 1.090724 2.131574 0.000000 4 H 2.136464 1.090073 2.490956 0.000000 5 C 2.557041 2.910559 3.507605 3.984485 0.000000 6 H 3.218130 3.485554 4.188399 4.561419 1.149335 7 H 3.392425 3.870038 4.205946 4.911392 1.087626 8 C 1.498593 2.505569 2.201340 3.504199 1.543096 9 H 2.133123 3.101809 2.682176 4.061040 2.161116 10 H 2.136197 3.319374 2.403638 4.208234 2.199592 11 C 2.880188 2.502817 3.916064 3.409026 1.539296 12 H 3.247358 2.878053 4.134122 3.606240 2.204466 13 H 3.914110 3.456540 4.977000 4.309137 2.144510 14 C 2.505000 1.504117 3.500865 2.204410 2.560513 15 H 3.349572 2.132654 4.220405 2.353105 3.515420 16 H 3.050324 2.167586 4.048411 2.801251 2.928631 6 7 8 9 10 6 H 0.000000 7 H 1.740782 0.000000 8 C 2.154934 2.200721 0.000000 9 H 2.189379 2.810064 1.118675 0.000000 10 H 2.927672 2.368163 1.104509 1.770241 0.000000 11 C 2.139887 2.200734 2.638667 3.366954 3.384766 12 H 3.065420 2.498182 3.149474 4.083617 3.625308 13 H 2.280799 2.568795 3.511340 4.056294 4.264061 14 C 2.930114 3.510775 2.977767 3.535884 3.920501 15 H 3.931649 4.348317 3.999941 4.628789 4.860124 16 H 2.857608 3.939539 3.364180 3.588439 4.428035 11 12 13 14 15 11 C 0.000000 12 H 1.107287 0.000000 13 H 1.110133 1.768953 0.000000 14 C 1.537379 2.171243 2.183569 0.000000 15 H 2.190848 2.425248 2.610408 1.110924 0.000000 16 H 2.180013 3.072889 2.431209 1.109758 1.774260 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 -0.752213 1.267827 -0.124491 2 6 0 0.592940 1.350082 -0.029902 3 1 0 -1.349370 2.119106 -0.453740 4 1 0 1.128938 2.272154 -0.255181 5 6 0 -0.648147 -1.281596 0.043056 6 1 0 -0.645659 -1.700871 1.113185 7 1 0 -1.130896 -2.080717 -0.514877 8 6 0 -1.510975 -0.003808 0.105739 9 1 0 -1.971521 0.041354 1.124215 10 1 0 -2.358614 -0.057453 -0.600357 11 6 0 0.840875 -1.124171 -0.313963 12 1 0 1.004751 -1.142296 -1.408906 13 1 0 1.365898 -2.016941 0.085671 14 6 0 1.457873 0.156826 0.270755 15 1 0 2.465433 0.337735 -0.160809 16 1 0 1.608920 0.036966 1.363632 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6553598 4.4656651 2.4988180 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 145.8169591303 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\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 1\pro1-PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998734 -0.004236 -0.002195 0.050077 Ang= -5.77 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.137136504352E-02 A.U. after 13 cycles NFock= 12 Conv=0.31D-08 -V/T= 1.0001 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 0.019306745 0.002466116 0.001849282 2 6 -0.014990784 0.000401911 0.006274782 3 1 -0.000251583 0.001361118 -0.003985595 4 1 -0.002235026 0.001136626 -0.002698784 5 6 -0.000327634 0.007446549 -0.031170357 6 1 0.001217334 -0.006495403 0.011904589 7 1 0.000039218 -0.001352579 0.009470101 8 6 0.004642042 0.000600252 -0.001764891 9 1 0.000683408 -0.001642525 0.003049373 10 1 0.000386742 0.001713397 0.001922118 11 6 -0.003637803 0.000112601 0.003044929 12 1 -0.003169323 -0.001196601 -0.000522629 13 1 0.002460923 -0.001701887 0.001122657 14 6 -0.001912255 -0.003864382 0.001243743 15 1 -0.000977137 0.003213826 -0.000542232 16 1 -0.001234867 -0.002199018 0.000802915 ------------------------------------------------------------------- Cartesian Forces: Max 0.031170357 RMS 0.006629171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020236955 RMS 0.003149644 Search for a local minimum. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.13D-02 DEPred=-1.08D-02 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 6.23D-01 DXNew= 1.4270D+00 1.8705D+00 Trust test= 1.05D+00 RLast= 6.23D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01154 0.01477 0.01741 0.02040 0.02119 Eigenvalues --- 0.02509 0.03944 0.04842 0.05242 0.06101 Eigenvalues --- 0.06357 0.06660 0.06705 0.08571 0.09201 Eigenvalues --- 0.09497 0.09999 0.10269 0.10836 0.12244 Eigenvalues --- 0.13103 0.15907 0.15939 0.20093 0.20535 Eigenvalues --- 0.22045 0.30694 0.33721 0.33941 0.36632 Eigenvalues --- 0.37105 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37237 0.37483 0.38524 0.43209 0.44137 Eigenvalues --- 0.51986 0.65870 RFO step: Lambda=-6.28031923D-03 EMin= 1.15370681D-02 Quartic linear search produced a step of 0.43348. Iteration 1 RMS(Cart)= 0.04561853 RMS(Int)= 0.00344601 Iteration 2 RMS(Cart)= 0.00285390 RMS(Int)= 0.00245793 Iteration 3 RMS(Cart)= 0.00000796 RMS(Int)= 0.00245792 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00245792 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55298 -0.02024 0.02773 -0.06342 -0.03631 2.51667 R2 2.06117 -0.00203 0.00374 -0.00864 -0.00489 2.05628 R3 2.83193 -0.00226 -0.00130 -0.00420 -0.00532 2.82661 R4 2.05994 -0.00225 0.00619 -0.01013 -0.00394 2.05600 R5 2.84237 -0.00405 0.01205 -0.02107 -0.00995 2.83242 R6 2.17193 -0.01357 -0.01416 -0.04323 -0.05739 2.11454 R7 2.05531 0.00561 0.00484 0.01979 0.02463 2.07995 R8 2.91603 -0.00516 0.00078 -0.00771 -0.00589 2.91014 R9 2.90885 -0.00521 -0.00143 -0.01046 -0.01112 2.89773 R10 2.11399 -0.00302 -0.00335 -0.00889 -0.01223 2.10176 R11 2.08722 0.00090 0.00040 0.00403 0.00442 2.09164 R12 2.09247 -0.00127 -0.00207 -0.00305 -0.00513 2.08734 R13 2.09785 -0.00103 -0.00226 -0.00203 -0.00429 2.09356 R14 2.90522 -0.00195 0.00278 -0.00163 0.00061 2.90583 R15 2.09934 -0.00142 0.00275 -0.00491 -0.00216 2.09718 R16 2.09714 -0.00134 0.00159 -0.00445 -0.00285 2.09428 A1 2.11617 -0.00050 0.01803 -0.00381 0.01096 2.12713 A2 2.14723 0.00150 -0.00003 0.00790 0.00562 2.15285 A3 2.01689 -0.00090 -0.01102 0.00005 -0.01412 2.00277 A4 2.12542 -0.00087 0.01006 -0.00307 0.00650 2.13191 A5 2.13916 0.00050 -0.00491 -0.00288 -0.00912 2.13004 A6 2.01486 0.00041 -0.00323 0.00976 0.00607 2.02094 A7 1.78294 0.00106 0.00641 0.03416 0.04660 1.82955 A8 1.83948 0.00107 0.04695 0.02936 0.07562 1.91510 A9 1.82468 0.00293 0.03874 0.03970 0.07773 1.90241 A10 1.96175 0.00056 -0.02474 -0.02311 -0.06095 1.90079 A11 1.96657 -0.00091 -0.03069 -0.02759 -0.07021 1.89636 A12 2.05514 -0.00352 -0.00798 -0.02955 -0.04430 2.01084 A13 1.99688 0.00165 0.00209 0.01226 0.01628 2.01316 A14 1.89026 -0.00108 0.01439 -0.00942 0.00399 1.89425 A15 1.90876 0.00039 -0.01133 0.00313 -0.00895 1.89980 A16 1.87613 0.00045 0.00296 0.01155 0.01375 1.88988 A17 1.94220 -0.00181 -0.00396 -0.01834 -0.02315 1.91905 A18 1.84216 0.00032 -0.00321 0.00019 -0.00252 1.83963 A19 1.95071 -0.00045 -0.00568 -0.01722 -0.02266 1.92806 A20 1.86685 0.00130 0.00502 0.02132 0.02612 1.89298 A21 1.96625 -0.00116 0.00172 -0.00391 -0.00208 1.96417 A22 1.84712 0.00001 -0.00265 0.00316 0.00072 1.84783 A23 1.90746 0.00061 0.00545 0.00244 0.00782 1.91528 A24 1.92130 -0.00023 -0.00433 -0.00502 -0.00958 1.91171 A25 1.93288 0.00042 -0.00601 0.00502 -0.00154 1.93133 A26 1.89093 0.00070 0.01000 0.01253 0.02243 1.91336 A27 1.93992 -0.00040 0.00846 -0.01390 -0.00504 1.93488 A28 1.93043 -0.00112 -0.00221 -0.01145 -0.01294 1.91749 A29 1.91684 0.00020 -0.00517 0.00672 0.00116 1.91800 A30 1.85116 0.00017 -0.00459 0.00069 -0.00415 1.84701 D1 0.02535 -0.00011 0.00507 0.00488 0.00848 0.03382 D2 -3.01912 -0.00056 -0.01478 -0.04511 -0.06151 -3.08062 D3 3.08169 0.00139 0.06112 0.06574 0.12711 -3.07438 D4 0.03723 0.00094 0.04127 0.01575 0.05713 0.09435 D5 -0.30264 0.00007 -0.00703 0.01477 0.00817 -0.29448 D6 1.78929 0.00093 0.00783 0.03061 0.03961 1.82889 D7 -2.49460 0.00093 0.00610 0.02741 0.03407 -2.46053 D8 2.75817 0.00150 0.04935 0.07223 0.12017 2.87833 D9 -1.43309 0.00235 0.06421 0.08808 0.15160 -1.28148 D10 0.56621 0.00235 0.06248 0.08488 0.14606 0.71228 D11 0.56031 -0.00065 -0.02949 -0.01631 -0.04685 0.51347 D12 2.68037 -0.00133 -0.02940 -0.01925 -0.04927 2.63110 D13 -1.57549 -0.00093 -0.02464 -0.01875 -0.04378 -1.61927 D14 -2.48986 -0.00101 -0.04920 -0.06275 -0.11274 -2.60260 D15 -0.36980 -0.00168 -0.04911 -0.06569 -0.11517 -0.48497 D16 1.65752 -0.00129 -0.04435 -0.06519 -0.10968 1.54785 D17 1.97067 0.00008 0.03644 0.00750 0.04533 2.01600 D18 -0.12914 0.00009 0.01512 0.00350 0.01942 -0.10972 D19 -2.13819 0.00041 0.01934 0.00633 0.02695 -2.11125 D20 -2.38446 0.00215 0.06007 0.05308 0.11070 -2.27376 D21 1.79892 0.00216 0.03875 0.04907 0.08479 1.88371 D22 -0.21014 0.00248 0.04298 0.05190 0.09232 -0.11782 D23 -0.05488 -0.00241 -0.03844 -0.04712 -0.08363 -0.13851 D24 -2.15469 -0.00239 -0.05977 -0.05112 -0.10954 -2.26423 D25 2.11944 -0.00207 -0.05554 -0.04829 -0.10201 2.01743 D26 2.72288 0.00011 -0.02884 0.00495 -0.02528 2.69760 D27 0.70878 -0.00042 -0.02565 -0.00227 -0.02911 0.67967 D28 -1.40458 -0.00030 -0.02466 -0.00796 -0.03359 -1.43817 D29 0.80072 -0.00231 -0.04626 -0.04446 -0.08747 0.71326 D30 -1.21338 -0.00284 -0.04307 -0.05168 -0.09130 -1.30467 D31 2.95645 -0.00273 -0.04208 -0.05737 -0.09578 2.86067 D32 -1.52674 0.00161 0.05054 0.05403 0.10237 -1.42437 D33 2.74235 0.00108 0.05373 0.04682 0.09854 2.84089 D34 0.62898 0.00120 0.05472 0.04112 0.09406 0.72304 D35 -0.85667 -0.00093 -0.02260 -0.01979 -0.04286 -0.89953 D36 -2.95329 -0.00134 -0.02977 -0.03127 -0.06143 -3.01472 D37 1.29254 -0.00100 -0.01958 -0.02937 -0.04948 1.24306 D38 1.32289 -0.00189 -0.02466 -0.04315 -0.06787 1.25502 D39 -0.77373 -0.00230 -0.03182 -0.05462 -0.08644 -0.86017 D40 -2.81108 -0.00196 -0.02163 -0.05272 -0.07449 -2.88558 D41 -2.93867 -0.00166 -0.02713 -0.04078 -0.06798 -3.00665 D42 1.24789 -0.00207 -0.03430 -0.05225 -0.08655 1.16134 D43 -0.78946 -0.00173 -0.02411 -0.05035 -0.07460 -0.86406 Item Value Threshold Converged? Maximum Force 0.020237 0.000450 NO RMS Force 0.003150 0.000300 NO Maximum Displacement 0.190612 0.001800 NO RMS Displacement 0.046255 0.001200 NO Predicted change in Energy=-4.291545D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.242406 -0.918091 -0.069024 2 6 0 -1.947603 -0.835262 -0.369388 3 1 0 -3.725071 -1.871718 0.135104 4 1 0 -1.315814 -1.716775 -0.455954 5 6 0 -3.451952 1.635821 0.051931 6 1 0 -3.669670 2.224370 -0.874512 7 1 0 -3.900128 2.221129 0.869246 8 6 0 -4.153730 0.267186 -0.024777 9 1 0 -4.794848 0.254280 -0.933509 10 1 0 -4.849939 0.151378 0.827865 11 6 0 -1.934166 1.580697 0.263206 12 1 0 -1.698096 1.431200 1.331852 13 1 0 -1.506413 2.566393 -0.006591 14 6 0 -1.261817 0.481409 -0.575861 15 1 0 -0.192143 0.392864 -0.293783 16 1 0 -1.269379 0.766664 -1.646741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331764 0.000000 3 H 1.088135 2.118525 0.000000 4 H 2.121172 1.087988 2.485534 0.000000 5 C 2.565347 2.923495 3.519139 4.007609 0.000000 6 H 3.272068 3.547113 4.219044 4.609605 1.118967 7 H 3.341804 3.832505 4.161851 4.893049 1.100660 8 C 1.495778 2.490210 2.187286 3.489382 1.539980 9 H 2.128818 3.100346 2.608874 4.027009 2.164051 10 H 2.128928 3.290962 2.416229 4.198599 2.181745 11 C 2.840038 2.497442 3.891390 3.431163 1.533410 12 H 3.141101 2.844876 4.055872 3.640348 2.180844 13 H 3.893482 3.449279 4.963804 4.310891 2.157431 14 C 2.477543 1.498851 3.479985 2.202114 2.554110 15 H 3.327646 2.143747 4.218277 2.395728 3.505825 16 H 3.036516 2.158190 4.020753 2.754560 2.899058 6 7 8 9 10 6 H 0.000000 7 H 1.758923 0.000000 8 C 2.187906 2.163674 0.000000 9 H 2.269529 2.814062 1.112202 0.000000 10 H 2.930600 2.277658 1.106850 1.765238 0.000000 11 C 2.172714 2.154633 2.595132 3.372686 3.295986 12 H 3.063375 2.384730 3.037353 4.013337 3.438904 13 H 2.355833 2.572191 3.506418 4.125391 4.208061 14 C 2.987451 3.475003 2.951736 3.558344 3.867038 15 H 3.973016 4.294688 3.972699 4.649017 4.797028 16 H 2.912497 3.920012 3.346599 3.633204 4.395755 11 12 13 14 15 11 C 0.000000 12 H 1.104574 0.000000 13 H 1.107862 1.765456 0.000000 14 C 1.537700 2.175272 2.175099 0.000000 15 H 2.180787 2.447187 2.556172 1.109780 0.000000 16 H 2.180020 3.081789 2.446488 1.108247 1.769368 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 -0.492474 1.370153 -0.144695 2 6 0 0.825644 1.225105 -0.021727 3 1 0 -0.943761 2.326006 -0.403001 4 1 0 1.513649 2.059236 -0.142524 5 6 0 -0.866522 -1.155565 0.103986 6 1 0 -0.976987 -1.607837 1.121500 7 1 0 -1.465477 -1.800134 -0.557253 8 6 0 -1.467773 0.262176 0.097238 9 1 0 -1.963666 0.435517 1.077562 10 1 0 -2.275890 0.326160 -0.656399 11 6 0 0.603086 -1.243876 -0.324732 12 1 0 0.684728 -1.244850 -1.426285 13 1 0 1.008141 -2.219196 0.009991 14 6 0 1.456565 -0.105350 0.258239 15 1 0 2.475237 -0.134703 -0.181143 16 1 0 1.592867 -0.256052 1.347699 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6639227 4.5399374 2.5271025 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 146.2298313809 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\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 1\pro1-PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995857 -0.001643 -0.000918 0.090917 Ang= -10.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.281776437234E-02 A.U. after 12 cycles NFock= 11 Conv=0.99D-08 -V/T= 0.9999 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 -0.004784289 -0.001473391 -0.001941075 2 6 0.006423818 -0.000260782 -0.001051707 3 1 -0.000369992 -0.000681504 -0.000571924 4 1 0.000129232 0.000287640 0.000412338 5 6 -0.001067286 0.002821231 -0.004355409 6 1 0.001330965 -0.004823528 0.003418379 7 1 -0.001590819 0.001977946 0.002582836 8 6 -0.000715443 0.002177093 0.000302435 9 1 0.000008565 -0.001239204 0.000177920 10 1 -0.000492102 0.001052553 0.001349383 11 6 0.001243911 0.001817792 -0.003185648 12 1 -0.000904553 -0.001668708 0.000641477 13 1 0.001149411 -0.000300304 0.000738229 14 6 0.001427994 0.000693333 0.002176785 15 1 -0.000575403 0.001116315 -0.000443774 16 1 -0.001214008 -0.001496481 -0.000250244 ------------------------------------------------------------------- Cartesian Forces: Max 0.006423818 RMS 0.002011586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005875626 RMS 0.001143442 Search for a local minimum. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -4.19D-03 DEPred=-4.29D-03 R= 9.76D-01 TightC=F SS= 1.41D+00 RLast= 5.69D-01 DXNew= 2.4000D+00 1.7078D+00 Trust test= 9.76D-01 RLast= 5.69D-01 DXMaxT set to 1.71D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01218 0.01429 0.01692 0.02085 0.02132 Eigenvalues --- 0.02663 0.03941 0.04910 0.05310 0.06065 Eigenvalues --- 0.06291 0.06684 0.06721 0.08509 0.09175 Eigenvalues --- 0.09492 0.09583 0.10382 0.10562 0.12254 Eigenvalues --- 0.12875 0.15930 0.16016 0.19797 0.20424 Eigenvalues --- 0.22040 0.30679 0.33727 0.33936 0.35011 Eigenvalues --- 0.36972 0.37230 0.37230 0.37230 0.37232 Eigenvalues --- 0.37241 0.37545 0.38590 0.43167 0.44170 Eigenvalues --- 0.51773 0.68994 RFO step: Lambda=-6.83874511D-04 EMin= 1.21791509D-02 Quartic linear search produced a step of 0.02919. Iteration 1 RMS(Cart)= 0.01191160 RMS(Int)= 0.00011660 Iteration 2 RMS(Cart)= 0.00011706 RMS(Int)= 0.00006292 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006292 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51667 0.00588 -0.00106 0.01055 0.00945 2.52612 R2 2.05628 0.00065 -0.00014 0.00154 0.00140 2.05767 R3 2.82661 0.00217 -0.00016 0.00632 0.00613 2.83274 R4 2.05600 -0.00019 -0.00012 -0.00107 -0.00118 2.05482 R5 2.83242 -0.00018 -0.00029 -0.00185 -0.00214 2.83027 R6 2.11454 -0.00563 -0.00168 -0.01798 -0.01965 2.09489 R7 2.07995 0.00362 0.00072 0.01116 0.01188 2.09183 R8 2.91014 0.00012 -0.00017 0.00029 0.00012 2.91026 R9 2.89773 0.00144 -0.00032 0.00229 0.00200 2.89972 R10 2.10176 -0.00014 -0.00036 -0.00082 -0.00118 2.10058 R11 2.09164 0.00124 0.00013 0.00371 0.00384 2.09548 R12 2.08734 0.00065 -0.00015 0.00167 0.00152 2.08886 R13 2.09356 0.00000 -0.00013 -0.00008 -0.00021 2.09335 R14 2.90583 -0.00041 0.00002 -0.00166 -0.00161 2.90422 R15 2.09718 -0.00076 -0.00006 -0.00221 -0.00227 2.09491 R16 2.09428 -0.00014 -0.00008 -0.00050 -0.00058 2.09370 A1 2.12713 0.00013 0.00032 -0.00098 -0.00066 2.12647 A2 2.15285 -0.00038 0.00016 0.00190 0.00187 2.15472 A3 2.00277 0.00027 -0.00041 -0.00059 -0.00100 2.00176 A4 2.13191 0.00063 0.00019 0.00281 0.00299 2.13491 A5 2.13004 -0.00091 -0.00027 -0.00284 -0.00325 2.12680 A6 2.02094 0.00027 0.00018 0.00033 0.00050 2.02143 A7 1.82955 0.00060 0.00136 0.00993 0.01140 1.84095 A8 1.91510 -0.00113 0.00221 -0.00732 -0.00509 1.91001 A9 1.90241 -0.00009 0.00227 0.00532 0.00761 1.91002 A10 1.90079 -0.00001 -0.00178 -0.00284 -0.00489 1.89591 A11 1.89636 0.00018 -0.00205 -0.00231 -0.00463 1.89173 A12 2.01084 0.00049 -0.00129 -0.00161 -0.00309 2.00775 A13 2.01316 -0.00007 0.00048 0.00349 0.00387 2.01703 A14 1.89425 -0.00091 0.00012 -0.01189 -0.01175 1.88249 A15 1.89980 0.00089 -0.00026 0.00938 0.00917 1.90897 A16 1.88988 0.00063 0.00040 0.00508 0.00549 1.89538 A17 1.91905 -0.00062 -0.00068 -0.00710 -0.00776 1.91129 A18 1.83963 0.00008 -0.00007 0.00065 0.00060 1.84023 A19 1.92806 -0.00065 -0.00066 -0.01119 -0.01186 1.91620 A20 1.89298 0.00052 0.00076 0.01302 0.01376 1.90674 A21 1.96417 0.00078 -0.00006 0.00374 0.00366 1.96783 A22 1.84783 0.00034 0.00002 0.00304 0.00312 1.85095 A23 1.91528 -0.00038 0.00023 -0.00748 -0.00732 1.90796 A24 1.91171 -0.00064 -0.00028 -0.00085 -0.00121 1.91050 A25 1.93133 0.00097 -0.00005 0.00404 0.00396 1.93529 A26 1.91336 0.00039 0.00065 0.00832 0.00898 1.92234 A27 1.93488 -0.00142 -0.00015 -0.01553 -0.01564 1.91924 A28 1.91749 -0.00068 -0.00038 -0.00340 -0.00380 1.91369 A29 1.91800 0.00038 0.00003 0.00452 0.00456 1.92256 A30 1.84701 0.00031 -0.00012 0.00196 0.00186 1.84887 D1 0.03382 -0.00013 0.00025 -0.00534 -0.00509 0.02873 D2 -3.08062 0.00010 -0.00180 -0.01968 -0.02148 -3.10210 D3 -3.07438 -0.00093 0.00371 -0.01775 -0.01401 -3.08839 D4 0.09435 -0.00070 0.00167 -0.03209 -0.03040 0.06396 D5 -0.29448 0.00109 0.00024 0.03636 0.03664 -0.25784 D6 1.82889 0.00118 0.00116 0.03628 0.03745 1.86635 D7 -2.46053 0.00125 0.00099 0.03569 0.03669 -2.42384 D8 2.87833 0.00035 0.00351 0.02477 0.02830 2.90663 D9 -1.28148 0.00043 0.00443 0.02469 0.02912 -1.25237 D10 0.71228 0.00051 0.00426 0.02410 0.02835 0.74063 D11 0.51347 -0.00026 -0.00137 0.01045 0.00906 0.52253 D12 2.63110 -0.00021 -0.00144 0.01430 0.01287 2.64397 D13 -1.61927 -0.00044 -0.00128 0.01257 0.01127 -1.60800 D14 -2.60260 -0.00005 -0.00329 -0.00308 -0.00637 -2.60896 D15 -0.48497 -0.00001 -0.00336 0.00077 -0.00256 -0.48752 D16 1.54785 -0.00023 -0.00320 -0.00096 -0.00416 1.54369 D17 2.01600 -0.00070 0.00132 -0.01857 -0.01723 1.99877 D18 -0.10972 0.00004 0.00057 -0.00936 -0.00877 -0.11849 D19 -2.11125 -0.00007 0.00079 -0.00916 -0.00837 -2.11961 D20 -2.27376 -0.00060 0.00323 -0.01224 -0.00907 -2.28283 D21 1.88371 0.00014 0.00248 -0.00303 -0.00061 1.88310 D22 -0.11782 0.00003 0.00269 -0.00283 -0.00021 -0.11803 D23 -0.13851 -0.00003 -0.00244 -0.01859 -0.02099 -0.15950 D24 -2.26423 0.00071 -0.00320 -0.00938 -0.01253 -2.27676 D25 2.01743 0.00060 -0.00298 -0.00919 -0.01213 2.00530 D26 2.69760 0.00115 -0.00074 0.02310 0.02232 2.71992 D27 0.67967 0.00080 -0.00085 0.01812 0.01729 0.69697 D28 -1.43817 0.00074 -0.00098 0.00780 0.00679 -1.43139 D29 0.71326 0.00040 -0.00255 0.00984 0.00733 0.72058 D30 -1.30467 0.00005 -0.00266 0.00486 0.00231 -1.30237 D31 2.86067 -0.00001 -0.00280 -0.00545 -0.00820 2.85247 D32 -1.42437 -0.00006 0.00299 0.01647 0.01937 -1.40500 D33 2.84089 -0.00041 0.00288 0.01149 0.01434 2.85523 D34 0.72304 -0.00048 0.00275 0.00118 0.00383 0.72688 D35 -0.89953 0.00048 -0.00125 0.00247 0.00120 -0.89833 D36 -3.01472 -0.00019 -0.00179 -0.00833 -0.01012 -3.02484 D37 1.24306 -0.00040 -0.00144 -0.01134 -0.01280 1.23026 D38 1.25502 -0.00009 -0.00198 -0.01485 -0.01684 1.23818 D39 -0.86017 -0.00076 -0.00252 -0.02564 -0.02816 -0.88833 D40 -2.88558 -0.00096 -0.00217 -0.02866 -0.03084 -2.91641 D41 -3.00665 -0.00025 -0.00198 -0.01592 -0.01791 -3.02456 D42 1.16134 -0.00093 -0.00253 -0.02671 -0.02923 1.13211 D43 -0.86406 -0.00113 -0.00218 -0.02973 -0.03191 -0.89597 Item Value Threshold Converged? Maximum Force 0.005876 0.000450 NO RMS Force 0.001143 0.000300 NO Maximum Displacement 0.055864 0.001800 NO RMS Displacement 0.011905 0.001200 NO Predicted change in Energy=-3.533631D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.243888 -0.918886 -0.080131 2 6 0 -1.940462 -0.835908 -0.364972 3 1 0 -3.731558 -1.874579 0.105542 4 1 0 -1.307180 -1.715555 -0.451749 5 6 0 -3.453431 1.640767 0.044997 6 1 0 -3.675079 2.212154 -0.878753 7 1 0 -3.900443 2.228004 0.870021 8 6 0 -4.153900 0.270757 -0.019383 9 1 0 -4.805586 0.247767 -0.919595 10 1 0 -4.840548 0.164940 0.844872 11 6 0 -1.934936 1.584293 0.258476 12 1 0 -1.713280 1.423842 1.329449 13 1 0 -1.492771 2.565977 -0.002104 14 6 0 -1.258748 0.481590 -0.571415 15 1 0 -0.189146 0.406203 -0.289969 16 1 0 -1.272218 0.750179 -1.646223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336765 0.000000 3 H 1.088873 2.123264 0.000000 4 H 2.126880 1.087361 2.492683 0.000000 5 C 2.571263 2.931053 3.526851 4.014729 0.000000 6 H 3.259929 3.544510 4.203976 4.606102 1.108568 7 H 3.352130 3.841132 4.176618 4.901403 1.106948 8 C 1.499020 2.498689 2.190078 3.498026 1.540043 9 H 2.122423 3.113020 2.590134 4.038856 2.167766 10 H 2.140007 3.297866 2.436412 4.207395 2.177605 11 C 2.844982 2.499218 3.900646 3.433292 1.534468 12 H 3.133378 2.833575 4.055981 3.632272 2.173706 13 H 3.900868 3.450350 4.974162 4.309076 2.168506 14 C 2.478604 1.497716 3.482039 2.200934 2.557399 15 H 3.336367 2.148388 4.231675 2.403753 3.505981 16 H 3.020912 2.145653 4.000799 2.740043 2.900183 6 7 8 9 10 6 H 0.000000 7 H 1.763307 0.000000 8 C 2.176421 2.164740 0.000000 9 H 2.266832 2.818395 1.111578 0.000000 10 H 2.918953 2.267303 1.108882 1.766756 0.000000 11 C 2.171543 2.156750 2.593528 3.378578 3.286489 12 H 3.057163 2.375170 3.017546 4.000464 3.405798 13 H 2.378271 2.582966 3.514248 4.146158 4.205943 14 C 2.987970 3.479405 2.954843 3.571549 3.864639 15 H 3.969868 4.293980 3.976284 4.661871 4.793914 16 H 2.915497 3.927216 3.343733 3.642128 4.391018 11 12 13 14 15 11 C 0.000000 12 H 1.105377 0.000000 13 H 1.107752 1.768086 0.000000 14 C 1.536849 2.169729 2.173373 0.000000 15 H 2.176343 2.445626 2.539080 1.108577 0.000000 16 H 2.182389 3.082691 2.459449 1.107941 1.769403 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 -0.449243 1.388248 -0.136605 2 6 0 0.869596 1.198910 -0.028174 3 1 0 -0.871761 2.362369 -0.377874 4 1 0 1.585049 2.008835 -0.148601 5 6 0 -0.904217 -1.130337 0.110627 6 1 0 -1.032940 -1.560855 1.124042 7 1 0 -1.522546 -1.759290 -0.558266 8 6 0 -1.460919 0.305406 0.089289 9 1 0 -1.963160 0.505347 1.060568 10 1 0 -2.258899 0.381826 -0.676875 11 6 0 0.562913 -1.264369 -0.318507 12 1 0 0.632346 -1.256901 -1.421676 13 1 0 0.949720 -2.250340 0.006079 14 6 0 1.453801 -0.150881 0.254526 15 1 0 2.470452 -0.225675 -0.181100 16 1 0 1.580156 -0.287180 1.346767 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6619205 4.5302102 2.5202166 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 146.1758683704 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\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 1\pro1-PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999874 0.000736 0.000176 0.015847 Ang= 1.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.327511114790E-02 A.U. after 12 cycles NFock= 11 Conv=0.28D-08 -V/T= 0.9998 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 0.000393720 0.000191992 -0.001272522 2 6 -0.000825095 -0.000679180 0.000254258 3 1 0.000060628 -0.000015092 -0.000531366 4 1 -0.000251797 0.000082677 0.000474857 5 6 -0.000283784 0.001250831 0.000271343 6 1 0.000815661 -0.001574520 0.000063373 7 1 -0.000479684 0.000944140 -0.000009640 8 6 0.000158690 -0.000216540 0.000314850 9 1 -0.000472760 -0.000378302 0.000037001 10 1 0.000582372 -0.000057690 0.000430822 11 6 0.000728289 0.000947474 -0.001840026 12 1 -0.000345524 -0.001023068 0.000763921 13 1 -0.000039482 -0.000360501 0.000616512 14 6 0.000903431 0.000796999 0.001406307 15 1 -0.000174738 0.000481906 -0.000372227 16 1 -0.000769929 -0.000391127 -0.000607463 ------------------------------------------------------------------- Cartesian Forces: Max 0.001840026 RMS 0.000687328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001027443 RMS 0.000331847 Search for a local minimum. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -4.57D-04 DEPred=-3.53D-04 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 1.34D-01 DXNew= 2.8721D+00 4.0268D-01 Trust test= 1.29D+00 RLast= 1.34D-01 DXMaxT set to 1.71D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01066 0.01227 0.01575 0.01984 0.02127 Eigenvalues --- 0.02709 0.04005 0.04863 0.05120 0.06066 Eigenvalues --- 0.06252 0.06556 0.06688 0.08475 0.09218 Eigenvalues --- 0.09514 0.09586 0.10123 0.10575 0.12338 Eigenvalues --- 0.12865 0.15949 0.16045 0.19739 0.20341 Eigenvalues --- 0.22059 0.30769 0.33732 0.33938 0.34469 Eigenvalues --- 0.36993 0.37226 0.37230 0.37230 0.37231 Eigenvalues --- 0.37468 0.37703 0.39163 0.43087 0.44617 Eigenvalues --- 0.52175 0.74126 RFO step: Lambda=-1.86558941D-04 EMin= 1.06556195D-02 Quartic linear search produced a step of 0.47802. Iteration 1 RMS(Cart)= 0.01221763 RMS(Int)= 0.00010246 Iteration 2 RMS(Cart)= 0.00011074 RMS(Int)= 0.00004412 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004412 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52612 -0.00099 0.00452 -0.00425 0.00024 2.52636 R2 2.05767 -0.00010 0.00067 -0.00065 0.00002 2.05769 R3 2.83274 -0.00029 0.00293 -0.00212 0.00075 2.83349 R4 2.05482 -0.00025 -0.00057 -0.00066 -0.00122 2.05359 R5 2.83027 0.00058 -0.00103 0.00344 0.00244 2.83271 R6 2.09489 -0.00103 -0.00939 -0.00044 -0.00984 2.08505 R7 2.09183 0.00069 0.00568 0.00040 0.00608 2.09790 R8 2.91026 0.00051 0.00006 0.00189 0.00192 2.91218 R9 2.89972 0.00002 0.00095 -0.00046 0.00053 2.90025 R10 2.10058 0.00026 -0.00056 0.00112 0.00056 2.10113 R11 2.09548 -0.00002 0.00184 -0.00088 0.00096 2.09644 R12 2.08886 0.00082 0.00073 0.00284 0.00356 2.09242 R13 2.09335 -0.00048 -0.00010 -0.00193 -0.00203 2.09131 R14 2.90422 -0.00052 -0.00077 -0.00148 -0.00219 2.90203 R15 2.09491 -0.00030 -0.00109 -0.00061 -0.00170 2.09321 R16 2.09370 0.00050 -0.00028 0.00215 0.00188 2.09558 A1 2.12647 -0.00019 -0.00032 -0.00123 -0.00147 2.12500 A2 2.15472 0.00012 0.00089 0.00098 0.00168 2.15640 A3 2.00176 0.00007 -0.00048 0.00028 -0.00012 2.00165 A4 2.13491 -0.00023 0.00143 -0.00237 -0.00091 2.13400 A5 2.12680 -0.00005 -0.00155 0.00007 -0.00161 2.12519 A6 2.02143 0.00027 0.00024 0.00229 0.00256 2.02400 A7 1.84095 0.00014 0.00545 0.00196 0.00740 1.84835 A8 1.91001 -0.00027 -0.00244 -0.00340 -0.00582 1.90418 A9 1.91002 -0.00006 0.00364 -0.00342 0.00022 1.91024 A10 1.89591 0.00031 -0.00234 0.00472 0.00241 1.89831 A11 1.89173 0.00013 -0.00221 0.00191 -0.00029 1.89144 A12 2.00775 -0.00020 -0.00148 -0.00133 -0.00291 2.00484 A13 2.01703 0.00015 0.00185 0.00106 0.00272 2.01974 A14 1.88249 -0.00038 -0.00562 -0.00241 -0.00796 1.87453 A15 1.90897 -0.00002 0.00438 -0.00264 0.00181 1.91078 A16 1.89538 0.00021 0.00263 0.00217 0.00484 1.90022 A17 1.91129 -0.00004 -0.00371 0.00072 -0.00293 1.90837 A18 1.84023 0.00008 0.00028 0.00113 0.00141 1.84164 A19 1.91620 -0.00015 -0.00567 -0.00174 -0.00743 1.90876 A20 1.90674 0.00007 0.00658 0.00018 0.00675 1.91349 A21 1.96783 -0.00002 0.00175 -0.00209 -0.00037 1.96746 A22 1.85095 0.00013 0.00149 0.00248 0.00402 1.85497 A23 1.90796 -0.00008 -0.00350 -0.00109 -0.00465 1.90330 A24 1.91050 0.00006 -0.00058 0.00256 0.00193 1.91243 A25 1.93529 0.00021 0.00189 -0.00062 0.00122 1.93651 A26 1.92234 0.00029 0.00429 0.00486 0.00916 1.93151 A27 1.91924 -0.00055 -0.00748 -0.00528 -0.01274 1.90650 A28 1.91369 -0.00024 -0.00182 0.00119 -0.00066 1.91303 A29 1.92256 0.00015 0.00218 -0.00160 0.00057 1.92313 A30 1.84887 0.00013 0.00089 0.00157 0.00250 1.85137 D1 0.02873 -0.00013 -0.00243 -0.01113 -0.01356 0.01517 D2 -3.10210 -0.00008 -0.01027 -0.01072 -0.02097 -3.12307 D3 -3.08839 -0.00028 -0.00670 -0.01278 -0.01947 -3.10786 D4 0.06396 -0.00023 -0.01453 -0.01237 -0.02688 0.03708 D5 -0.25784 0.00037 0.01751 0.01585 0.03341 -0.22443 D6 1.86635 0.00045 0.01790 0.01755 0.03545 1.90179 D7 -2.42384 0.00033 0.01754 0.01625 0.03381 -2.39004 D8 2.90663 0.00023 0.01353 0.01433 0.02789 2.93453 D9 -1.25237 0.00031 0.01392 0.01603 0.02993 -1.22243 D10 0.74063 0.00019 0.01355 0.01473 0.02829 0.76892 D11 0.52253 0.00004 0.00433 0.00628 0.01060 0.53313 D12 2.64397 0.00007 0.00615 0.01064 0.01682 2.66079 D13 -1.60800 0.00007 0.00539 0.01229 0.01764 -1.59036 D14 -2.60896 0.00009 -0.00304 0.00669 0.00366 -2.60531 D15 -0.48752 0.00012 -0.00122 0.01105 0.00987 -0.47765 D16 1.54369 0.00012 -0.00199 0.01270 0.01069 1.55438 D17 1.99877 -0.00058 -0.00824 -0.02120 -0.02944 1.96934 D18 -0.11849 -0.00034 -0.00419 -0.02045 -0.02462 -0.14311 D19 -2.11961 -0.00053 -0.00400 -0.02336 -0.02737 -2.14698 D20 -2.28283 -0.00039 -0.00433 -0.01813 -0.02247 -2.30529 D21 1.88310 -0.00016 -0.00029 -0.01737 -0.01765 1.86544 D22 -0.11803 -0.00034 -0.00010 -0.02028 -0.02040 -0.13843 D23 -0.15950 -0.00014 -0.01003 -0.01298 -0.02302 -0.18251 D24 -2.27676 0.00010 -0.00599 -0.01223 -0.01820 -2.29496 D25 2.00530 -0.00009 -0.00580 -0.01514 -0.02095 1.98435 D26 2.71992 0.00060 0.01067 0.01995 0.03060 2.75052 D27 0.69697 0.00048 0.00827 0.01784 0.02615 0.72311 D28 -1.43139 0.00037 0.00324 0.01585 0.01909 -1.41230 D29 0.72058 0.00040 0.00350 0.01840 0.02188 0.74246 D30 -1.30237 0.00028 0.00110 0.01629 0.01742 -1.28495 D31 2.85247 0.00016 -0.00392 0.01431 0.01036 2.86283 D32 -1.40500 0.00004 0.00926 0.01174 0.02095 -1.38405 D33 2.85523 -0.00008 0.00686 0.00963 0.01650 2.87172 D34 0.72688 -0.00019 0.00183 0.00764 0.00944 0.73632 D35 -0.89833 0.00019 0.00057 -0.00349 -0.00293 -0.90126 D36 -3.02484 -0.00015 -0.00484 -0.00999 -0.01483 -3.03967 D37 1.23026 -0.00026 -0.00612 -0.01167 -0.01779 1.21247 D38 1.23818 -0.00008 -0.00805 -0.00793 -0.01598 1.22220 D39 -0.88833 -0.00042 -0.01346 -0.01443 -0.02788 -0.91621 D40 -2.91641 -0.00053 -0.01474 -0.01610 -0.03084 -2.94726 D41 -3.02456 0.00007 -0.00856 -0.00414 -0.01270 -3.03726 D42 1.13211 -0.00027 -0.01397 -0.01063 -0.02460 1.10751 D43 -0.89597 -0.00038 -0.01525 -0.01231 -0.02757 -0.92354 Item Value Threshold Converged? Maximum Force 0.001027 0.000450 NO RMS Force 0.000332 0.000300 NO Maximum Displacement 0.055555 0.001800 NO RMS Displacement 0.012214 0.001200 NO Predicted change in Energy=-1.464395D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.244755 -0.918698 -0.090500 2 6 0 -1.938232 -0.835729 -0.361410 3 1 0 -3.735760 -1.876199 0.076144 4 1 0 -1.305495 -1.715513 -0.442479 5 6 0 -3.452548 1.644259 0.039750 6 1 0 -3.668557 2.196087 -0.890967 7 1 0 -3.901941 2.242888 0.859597 8 6 0 -4.152400 0.272309 -0.013406 9 1 0 -4.817257 0.241946 -0.904082 10 1 0 -4.825016 0.168759 0.862728 11 6 0 -1.934642 1.586443 0.258987 12 1 0 -1.725055 1.413716 1.332425 13 1 0 -1.485200 2.566324 0.008855 14 6 0 -1.257351 0.483678 -0.567766 15 1 0 -0.186246 0.418033 -0.293216 16 1 0 -1.282721 0.743242 -1.645596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336891 0.000000 3 H 1.088883 2.122531 0.000000 4 H 2.125920 1.086715 2.490177 0.000000 5 C 2.574663 2.933329 3.532019 4.016273 0.000000 6 H 3.243800 3.530774 4.186089 4.591930 1.103363 7 H 3.366037 3.850311 4.196224 4.909774 1.110162 8 C 1.499420 2.500279 2.190364 3.498630 1.541059 9 H 2.117019 3.121644 2.572357 4.046875 2.172494 10 H 2.142062 3.292572 2.446844 4.200128 2.176708 11 C 2.848556 2.500365 3.907346 3.433773 1.534746 12 H 3.126398 2.823920 4.055209 3.621932 2.169883 13 H 3.905289 3.451999 4.980518 4.309307 2.172928 14 C 2.478753 1.499005 3.482262 2.203283 2.556348 15 H 3.344013 2.155464 4.242521 2.413922 3.504743 16 H 3.004987 2.138219 3.980360 2.737424 2.891431 6 7 8 9 10 6 H 0.000000 7 H 1.766673 0.000000 8 C 2.169134 2.169803 0.000000 9 H 2.266793 2.819953 1.111873 0.000000 10 H 2.919401 2.270262 1.109390 1.768342 0.000000 11 C 2.168069 2.159147 2.592219 3.386720 3.275453 12 H 3.054960 2.376957 3.001013 3.992083 3.373469 13 H 2.390356 2.582442 3.518089 4.163987 4.199022 14 C 2.975016 3.482247 2.955216 3.583919 3.856646 15 H 3.955411 4.297146 3.978682 4.674444 4.787121 16 H 2.893517 3.922403 3.334798 3.646106 4.378307 11 12 13 14 15 11 C 0.000000 12 H 1.107263 0.000000 13 H 1.106675 1.771404 0.000000 14 C 1.535688 2.166667 2.172975 0.000000 15 H 2.174166 2.449903 2.528573 1.107680 0.000000 16 H 2.182527 3.084445 2.470189 1.108934 1.771144 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 -0.454250 1.388542 -0.129014 2 6 0 0.866131 1.202440 -0.032891 3 1 0 -0.880491 2.365119 -0.353249 4 1 0 1.577219 2.014448 -0.159167 5 6 0 -0.899154 -1.135487 0.116396 6 1 0 -1.019113 -1.545525 1.133691 7 1 0 -1.516826 -1.778123 -0.545391 8 6 0 -1.462266 0.298570 0.081041 9 1 0 -1.980176 0.505443 1.042931 10 1 0 -2.247808 0.365710 -0.699447 11 6 0 0.567646 -1.263780 -0.316599 12 1 0 0.627134 -1.244501 -1.422094 13 1 0 0.963611 -2.248041 -0.001685 14 6 0 1.454196 -0.146505 0.252665 15 1 0 2.473315 -0.226940 -0.173811 16 1 0 1.569316 -0.270271 1.348641 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6576249 4.5340041 2.5186963 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 146.1768660252 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\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 1\pro1-PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000581 0.000242 -0.001891 Ang= 0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.348183126718E-02 A.U. after 10 cycles NFock= 9 Conv=0.67D-08 -V/T= 0.9998 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 0.000883236 0.000543985 -0.000231985 2 6 -0.000766310 0.000120760 0.000350986 3 1 0.000002873 0.000040741 -0.000227459 4 1 0.000009741 0.000025302 0.000140850 5 6 -0.000216555 -0.000008436 0.001821665 6 1 0.000273728 0.000339085 -0.001650557 7 1 0.000042059 -0.000032599 -0.001435860 8 6 0.000006899 -0.000537154 0.000255191 9 1 -0.000645311 0.000480727 0.000260996 10 1 0.000817337 -0.000382489 0.000163080 11 6 0.000197125 -0.000088557 0.000208788 12 1 -0.000035633 -0.000399622 0.000240426 13 1 -0.000328744 -0.000100095 0.000509322 14 6 0.000170064 0.000005603 0.000291926 15 1 -0.000165201 -0.000109685 -0.000304601 16 1 -0.000245308 0.000102434 -0.000392768 ------------------------------------------------------------------- Cartesian Forces: Max 0.001821665 RMS 0.000527199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001508290 RMS 0.000306869 Search for a local minimum. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -2.07D-04 DEPred=-1.46D-04 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 1.48D-01 DXNew= 2.8721D+00 4.4424D-01 Trust test= 1.41D+00 RLast= 1.48D-01 DXMaxT set to 1.71D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00490 0.01226 0.01559 0.01940 0.02123 Eigenvalues --- 0.02638 0.04035 0.04910 0.05423 0.06088 Eigenvalues --- 0.06331 0.06677 0.06856 0.08506 0.09218 Eigenvalues --- 0.09500 0.09572 0.10523 0.11369 0.12447 Eigenvalues --- 0.12908 0.15959 0.16055 0.19753 0.20306 Eigenvalues --- 0.22070 0.31194 0.33731 0.33937 0.36728 Eigenvalues --- 0.37007 0.37225 0.37230 0.37230 0.37317 Eigenvalues --- 0.37467 0.38443 0.42678 0.43846 0.44760 Eigenvalues --- 0.52242 0.76394 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-2.80179689D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.71365 -0.71365 Iteration 1 RMS(Cart)= 0.01808573 RMS(Int)= 0.00020112 Iteration 2 RMS(Cart)= 0.00022375 RMS(Int)= 0.00007013 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52636 -0.00104 0.00017 0.00116 0.00132 2.52768 R2 2.05769 -0.00007 0.00001 0.00032 0.00034 2.05803 R3 2.83349 -0.00039 0.00054 0.00084 0.00131 2.83480 R4 2.05359 -0.00003 -0.00087 -0.00012 -0.00099 2.05260 R5 2.83271 -0.00035 0.00174 -0.00246 -0.00066 2.83205 R6 2.08505 0.00151 -0.00702 0.00146 -0.00556 2.07949 R7 2.09790 -0.00109 0.00434 -0.00156 0.00278 2.10068 R8 2.91218 -0.00005 0.00137 -0.00017 0.00114 2.91332 R9 2.90025 -0.00007 0.00038 0.00052 0.00091 2.90116 R10 2.10113 0.00016 0.00040 0.00029 0.00069 2.10182 R11 2.09644 -0.00033 0.00068 -0.00018 0.00051 2.09695 R12 2.09242 0.00029 0.00254 0.00118 0.00372 2.09615 R13 2.09131 -0.00034 -0.00145 -0.00108 -0.00254 2.08878 R14 2.90203 -0.00008 -0.00157 -0.00028 -0.00178 2.90025 R15 2.09321 -0.00023 -0.00121 -0.00133 -0.00254 2.09067 R16 2.09558 0.00041 0.00134 0.00131 0.00265 2.09823 A1 2.12500 -0.00013 -0.00105 -0.00054 -0.00147 2.12354 A2 2.15640 0.00023 0.00120 0.00172 0.00265 2.15906 A3 2.00165 -0.00010 -0.00008 -0.00114 -0.00111 2.00054 A4 2.13400 -0.00004 -0.00065 0.00130 0.00071 2.13470 A5 2.12519 0.00008 -0.00115 -0.00087 -0.00215 2.12304 A6 2.02400 -0.00003 0.00183 -0.00044 0.00145 2.02544 A7 1.84835 -0.00008 0.00528 0.00165 0.00690 1.85525 A8 1.90418 0.00020 -0.00416 0.00129 -0.00283 1.90135 A9 1.91024 0.00000 0.00015 0.00102 0.00118 1.91142 A10 1.89831 0.00004 0.00172 -0.00059 0.00121 1.89953 A11 1.89144 0.00010 -0.00021 0.00096 0.00083 1.89227 A12 2.00484 -0.00025 -0.00207 -0.00391 -0.00621 1.99863 A13 2.01974 -0.00005 0.00194 -0.00091 0.00069 2.02044 A14 1.87453 0.00031 -0.00568 0.00318 -0.00239 1.87214 A15 1.91078 -0.00022 0.00129 -0.00122 0.00017 1.91095 A16 1.90022 -0.00023 0.00346 -0.00123 0.00230 1.90252 A17 1.90837 0.00018 -0.00209 -0.00044 -0.00240 1.90597 A18 1.84164 0.00003 0.00101 0.00084 0.00180 1.84344 A19 1.90876 0.00010 -0.00530 -0.00004 -0.00534 1.90342 A20 1.91349 -0.00020 0.00482 0.00009 0.00493 1.91842 A21 1.96746 -0.00010 -0.00027 -0.00267 -0.00307 1.96439 A22 1.85497 -0.00002 0.00287 0.00069 0.00357 1.85854 A23 1.90330 0.00004 -0.00332 0.00080 -0.00256 1.90074 A24 1.91243 0.00018 0.00138 0.00134 0.00276 1.91518 A25 1.93651 -0.00012 0.00087 -0.00150 -0.00071 1.93580 A26 1.93151 -0.00012 0.00654 0.00053 0.00707 1.93858 A27 1.90650 0.00008 -0.00909 -0.00243 -0.01150 1.89500 A28 1.91303 0.00021 -0.00047 0.00314 0.00266 1.91569 A29 1.92313 -0.00002 0.00040 -0.00022 0.00013 1.92326 A30 1.85137 -0.00002 0.00178 0.00057 0.00238 1.85374 D1 0.01517 -0.00004 -0.00968 -0.00462 -0.01429 0.00088 D2 -3.12307 -0.00005 -0.01496 -0.00326 -0.01819 -3.14126 D3 -3.10786 0.00006 -0.01389 -0.00718 -0.02110 -3.12896 D4 0.03708 0.00004 -0.01918 -0.00583 -0.02500 0.01208 D5 -0.22443 0.00005 0.02384 0.01727 0.04117 -0.18326 D6 1.90179 -0.00005 0.02530 0.01749 0.04279 1.94458 D7 -2.39004 0.00003 0.02412 0.01954 0.04373 -2.34631 D8 2.93453 0.00014 0.01991 0.01487 0.03480 2.96933 D9 -1.22243 0.00004 0.02136 0.01509 0.03642 -1.18601 D10 0.76892 0.00013 0.02019 0.01714 0.03736 0.80628 D11 0.53313 0.00006 0.00757 0.00141 0.00894 0.54208 D12 2.66079 0.00016 0.01200 0.00473 0.01673 2.67752 D13 -1.59036 0.00012 0.01259 0.00427 0.01680 -1.57356 D14 -2.60531 0.00004 0.00261 0.00268 0.00528 -2.60003 D15 -0.47765 0.00014 0.00704 0.00600 0.01306 -0.46459 D16 1.55438 0.00010 0.00763 0.00554 0.01314 1.56752 D17 1.96934 -0.00030 -0.02101 -0.02395 -0.04496 1.92438 D18 -0.14311 -0.00048 -0.01757 -0.02653 -0.04408 -0.18719 D19 -2.14698 -0.00049 -0.01953 -0.02662 -0.04618 -2.19316 D20 -2.30529 -0.00027 -0.01603 -0.02162 -0.03763 -2.34292 D21 1.86544 -0.00045 -0.01260 -0.02420 -0.03676 1.82869 D22 -0.13843 -0.00045 -0.01456 -0.02429 -0.03885 -0.17728 D23 -0.18251 -0.00027 -0.01642 -0.02349 -0.03989 -0.22240 D24 -2.29496 -0.00046 -0.01299 -0.02607 -0.03901 -2.33398 D25 1.98435 -0.00046 -0.01495 -0.02616 -0.04111 1.94324 D26 2.75052 0.00015 0.02184 0.02147 0.04332 2.79384 D27 0.72311 0.00023 0.01866 0.02061 0.03929 0.76240 D28 -1.41230 0.00021 0.01362 0.02067 0.03431 -1.37799 D29 0.74246 0.00020 0.01561 0.01844 0.03403 0.77649 D30 -1.28495 0.00028 0.01243 0.01759 0.03000 -1.25494 D31 2.86283 0.00026 0.00740 0.01764 0.02502 2.88785 D32 -1.38405 0.00024 0.01495 0.02113 0.03605 -1.34800 D33 2.87172 0.00031 0.01177 0.02028 0.03202 2.90374 D34 0.73632 0.00029 0.00674 0.02033 0.02704 0.76335 D35 -0.90126 -0.00022 -0.00209 -0.00947 -0.01157 -0.91283 D36 -3.03967 -0.00014 -0.01058 -0.01127 -0.02186 -3.06153 D37 1.21247 -0.00022 -0.01270 -0.01367 -0.02639 1.18608 D38 1.22220 -0.00013 -0.01140 -0.01074 -0.02215 1.20005 D39 -0.91621 -0.00004 -0.01989 -0.01254 -0.03243 -0.94865 D40 -2.94726 -0.00013 -0.02201 -0.01494 -0.03696 -2.98422 D41 -3.03726 -0.00003 -0.00907 -0.00872 -0.01778 -3.05504 D42 1.10751 0.00006 -0.01756 -0.01052 -0.02807 1.07944 D43 -0.92354 -0.00002 -0.01967 -0.01292 -0.03260 -0.95613 Item Value Threshold Converged? Maximum Force 0.001508 0.000450 NO RMS Force 0.000307 0.000300 NO Maximum Displacement 0.056105 0.001800 NO RMS Displacement 0.018094 0.001200 NO Predicted change in Energy=-1.237176D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.244396 -0.917040 -0.101495 2 6 0 -1.934879 -0.833951 -0.361123 3 1 0 -3.738231 -1.876358 0.046454 4 1 0 -1.301344 -1.712891 -0.437994 5 6 0 -3.451495 1.647675 0.027959 6 1 0 -3.655068 2.174254 -0.916602 7 1 0 -3.907293 2.263843 0.833137 8 6 0 -4.150939 0.274187 -0.004057 9 1 0 -4.838501 0.238112 -0.877570 10 1 0 -4.799280 0.173797 0.890883 11 6 0 -1.935811 1.585269 0.264024 12 1 0 -1.744355 1.394780 1.339876 13 1 0 -1.478039 2.564351 0.032497 14 6 0 -1.255882 0.486538 -0.564189 15 1 0 -0.183534 0.427435 -0.298567 16 1 0 -1.294128 0.741544 -1.644170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337589 0.000000 3 H 1.089061 2.122453 0.000000 4 H 2.126514 1.086192 2.489946 0.000000 5 C 2.576318 2.934277 3.535728 4.016674 0.000000 6 H 3.223221 3.509545 4.164355 4.569353 1.100420 7 H 3.380974 3.861736 4.217667 4.921500 1.111632 8 C 1.500112 2.503275 2.190370 3.500996 1.541660 9 H 2.116090 3.138001 2.556443 4.063388 2.175003 10 H 2.142989 3.284489 2.458052 4.190592 2.175655 11 C 2.847376 2.498687 3.908825 3.431215 1.535227 12 H 3.110014 2.810150 4.043368 3.607590 2.167813 13 H 3.906156 3.451391 4.982826 4.306667 2.175970 14 C 2.477560 1.498655 3.481124 2.203516 2.553350 15 H 3.348929 2.159217 4.249985 2.418664 3.503595 16 H 2.989028 2.130483 3.960462 2.734806 2.875991 6 7 8 9 10 6 H 0.000000 7 H 1.770093 0.000000 8 C 2.165383 2.172323 0.000000 9 H 2.269512 2.810205 1.112236 0.000000 10 H 2.928831 2.273162 1.109658 1.770057 0.000000 11 C 2.167170 2.161272 2.587971 3.397599 3.253407 12 H 3.057793 2.385447 2.975489 3.978529 3.320386 13 H 2.406745 2.575384 3.520025 4.187160 4.181173 14 C 2.954433 3.484439 2.956382 3.604869 3.843268 15 H 3.935085 4.303432 3.981271 4.694657 4.773283 16 H 2.855880 3.909357 3.327125 3.661106 4.362902 11 12 13 14 15 11 C 0.000000 12 H 1.109234 0.000000 13 H 1.105333 1.774277 0.000000 14 C 1.534747 2.165404 2.173176 0.000000 15 H 2.174295 2.460978 2.520269 1.106336 0.000000 16 H 2.182849 3.087710 2.483478 1.110337 1.772775 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 -0.434645 1.395012 -0.120716 2 6 0 0.884298 1.189884 -0.034362 3 1 0 -0.847555 2.381196 -0.328078 4 1 0 1.606193 1.990908 -0.164903 5 6 0 -0.912295 -1.124387 0.128060 6 1 0 -1.021920 -1.506533 1.154154 7 1 0 -1.543441 -1.774419 -0.516021 8 6 0 -1.459131 0.315837 0.069397 9 1 0 -1.999701 0.536879 1.015966 10 1 0 -2.222144 0.384139 -0.733403 11 6 0 0.548898 -1.269662 -0.319972 12 1 0 0.593419 -1.233113 -1.427709 13 1 0 0.937016 -2.261085 -0.022977 14 6 0 1.451828 -0.167567 0.250599 15 1 0 2.472196 -0.267405 -0.165166 16 1 0 1.552216 -0.285273 1.350106 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6618166 4.5352040 2.5206455 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 146.2046558174 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\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 1\pro1-PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.000344 0.000172 0.006675 Ang= 0.77 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.367772528611E-02 A.U. after 11 cycles NFock= 10 Conv=0.24D-08 -V/T= 0.9998 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 0.001550049 0.000627037 0.000351021 2 6 -0.001864969 0.000002928 0.000790012 3 1 0.000033901 0.000138062 0.000015373 4 1 0.000020242 -0.000154805 -0.000206536 5 6 0.000109397 -0.000990094 0.002709482 6 1 0.000040516 0.001438329 -0.002551408 7 1 0.000313398 -0.000447862 -0.002258723 8 6 -0.000010831 -0.000796399 -0.000065916 9 1 -0.000634181 0.000882480 0.000570696 10 1 0.000895783 -0.000689337 -0.000019659 11 6 -0.000345793 -0.000692529 0.001860662 12 1 0.000191790 0.000138371 -0.000434331 13 1 -0.000384370 0.000251417 0.000377776 14 6 -0.000327292 0.000041550 -0.000993652 15 1 0.000092622 -0.000345959 -0.000096790 16 1 0.000319739 0.000596812 -0.000048008 ------------------------------------------------------------------- Cartesian Forces: Max 0.002709482 RMS 0.000903701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002870820 RMS 0.000517157 Search for a local minimum. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -1.96D-04 DEPred=-1.24D-04 R= 1.58D+00 TightC=F SS= 1.41D+00 RLast= 2.11D-01 DXNew= 2.8721D+00 6.3208D-01 Trust test= 1.58D+00 RLast= 2.11D-01 DXMaxT set to 1.71D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00186 0.01245 0.01585 0.01943 0.02126 Eigenvalues --- 0.02613 0.04010 0.04924 0.05510 0.06112 Eigenvalues --- 0.06351 0.06686 0.07299 0.08512 0.09180 Eigenvalues --- 0.09454 0.09613 0.10537 0.12176 0.12592 Eigenvalues --- 0.13224 0.15966 0.16062 0.19619 0.20340 Eigenvalues --- 0.22079 0.31374 0.33739 0.33957 0.37002 Eigenvalues --- 0.37147 0.37226 0.37230 0.37233 0.37434 Eigenvalues --- 0.37473 0.38689 0.42826 0.44625 0.49744 Eigenvalues --- 0.53097 0.77753 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-5.00849203D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.37838 -1.39018 0.01180 Iteration 1 RMS(Cart)= 0.04012616 RMS(Int)= 0.00098807 Iteration 2 RMS(Cart)= 0.00112820 RMS(Int)= 0.00031352 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00031352 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52768 -0.00178 0.00181 -0.00090 0.00101 2.52869 R2 2.05803 -0.00013 0.00046 0.00007 0.00053 2.05856 R3 2.83480 -0.00071 0.00179 -0.00026 0.00134 2.83614 R4 2.05260 0.00015 -0.00135 0.00006 -0.00129 2.05131 R5 2.83205 0.00016 -0.00094 0.00322 0.00259 2.83463 R6 2.07949 0.00287 -0.00755 0.00176 -0.00580 2.07370 R7 2.10068 -0.00201 0.00376 -0.00182 0.00194 2.10262 R8 2.91332 -0.00012 0.00154 0.00035 0.00157 2.91489 R9 2.90116 -0.00031 0.00124 -0.00016 0.00099 2.90215 R10 2.10182 -0.00008 0.00094 -0.00047 0.00047 2.10229 R11 2.09695 -0.00048 0.00069 -0.00017 0.00052 2.09747 R12 2.09615 -0.00041 0.00509 -0.00006 0.00503 2.10118 R13 2.08878 -0.00002 -0.00347 -0.00053 -0.00400 2.08478 R14 2.90025 0.00021 -0.00242 -0.00049 -0.00270 2.89755 R15 2.09067 0.00009 -0.00348 -0.00072 -0.00420 2.08647 R16 2.09823 0.00017 0.00363 0.00108 0.00471 2.10295 A1 2.12354 -0.00006 -0.00200 -0.00059 -0.00217 2.12137 A2 2.15906 0.00020 0.00364 0.00121 0.00391 2.16297 A3 2.00054 -0.00014 -0.00153 -0.00059 -0.00169 1.99885 A4 2.13470 -0.00016 0.00099 -0.00094 0.00023 2.13494 A5 2.12304 0.00025 -0.00294 -0.00002 -0.00337 2.11967 A6 2.02544 -0.00009 0.00196 0.00096 0.00311 2.02855 A7 1.85525 -0.00026 0.00943 0.00025 0.00947 1.86473 A8 1.90135 0.00051 -0.00384 0.00111 -0.00245 1.89890 A9 1.91142 -0.00003 0.00163 -0.00078 0.00104 1.91246 A10 1.89953 -0.00010 0.00164 0.00153 0.00361 1.90314 A11 1.89227 0.00003 0.00114 0.00236 0.00396 1.89623 A12 1.99863 -0.00017 -0.00853 -0.00415 -0.01399 1.98464 A13 2.02044 -0.00004 0.00092 -0.00109 -0.00166 2.01878 A14 1.87214 0.00058 -0.00320 0.00259 -0.00005 1.87209 A15 1.91095 -0.00043 0.00021 -0.00247 -0.00188 1.90907 A16 1.90252 -0.00042 0.00311 -0.00050 0.00292 1.90544 A17 1.90597 0.00033 -0.00327 0.00110 -0.00166 1.90431 A18 1.84344 -0.00002 0.00247 0.00054 0.00283 1.84627 A19 1.90342 0.00029 -0.00728 0.00044 -0.00671 1.89671 A20 1.91842 -0.00020 0.00672 0.00157 0.00856 1.92698 A21 1.96439 -0.00038 -0.00423 -0.00548 -0.01053 1.95386 A22 1.85854 -0.00018 0.00487 0.00036 0.00515 1.86369 A23 1.90074 0.00022 -0.00348 0.00150 -0.00196 1.89879 A24 1.91518 0.00027 0.00378 0.00193 0.00603 1.92121 A25 1.93580 -0.00039 -0.00100 -0.00175 -0.00306 1.93274 A26 1.93858 -0.00022 0.00964 0.00236 0.01208 1.95066 A27 1.89500 0.00063 -0.01571 -0.00012 -0.01580 1.87919 A28 1.91569 0.00036 0.00367 0.00157 0.00533 1.92101 A29 1.92326 -0.00021 0.00017 -0.00183 -0.00181 1.92145 A30 1.85374 -0.00016 0.00325 -0.00022 0.00307 1.85681 D1 0.00088 0.00009 -0.01954 0.00073 -0.01880 -0.01791 D2 -3.14126 -0.00002 -0.02482 -0.00170 -0.02642 3.11551 D3 -3.12896 0.00037 -0.02885 -0.00235 -0.03129 3.12293 D4 0.01208 0.00026 -0.03414 -0.00477 -0.03892 -0.02683 D5 -0.18326 -0.00020 0.05635 0.02500 0.08153 -0.10173 D6 1.94458 -0.00032 0.05856 0.02559 0.08417 2.02875 D7 -2.34631 -0.00026 0.05988 0.02637 0.08652 -2.25979 D8 2.96933 0.00007 0.04764 0.02212 0.06983 3.03916 D9 -1.18601 -0.00006 0.04985 0.02272 0.07246 -1.11355 D10 0.80628 0.00001 0.05117 0.02349 0.07482 0.88110 D11 0.54208 0.00010 0.01220 -0.00266 0.00941 0.55149 D12 2.67752 0.00013 0.02286 -0.00023 0.02259 2.70011 D13 -1.57356 0.00020 0.02295 0.00077 0.02358 -1.54998 D14 -2.60003 -0.00001 0.00723 -0.00494 0.00223 -2.59780 D15 -0.46459 0.00003 0.01789 -0.00251 0.01541 -0.44918 D16 1.56752 0.00009 0.01798 -0.00151 0.01640 1.58392 D17 1.92438 -0.00014 -0.06162 -0.03911 -0.10075 1.82364 D18 -0.18719 -0.00055 -0.06047 -0.04136 -0.10177 -0.28897 D19 -2.19316 -0.00047 -0.06333 -0.04233 -0.10583 -2.29899 D20 -2.34292 -0.00023 -0.05161 -0.03738 -0.08884 -2.43176 D21 1.82869 -0.00064 -0.05046 -0.03963 -0.08987 1.73882 D22 -0.17728 -0.00056 -0.05332 -0.04060 -0.09393 -0.27121 D23 -0.22240 -0.00037 -0.05471 -0.03601 -0.09055 -0.31295 D24 -2.33398 -0.00078 -0.05356 -0.03826 -0.09158 -2.42555 D25 1.94324 -0.00070 -0.05642 -0.03923 -0.09564 1.84761 D26 2.79384 -0.00015 0.05935 0.03324 0.09274 2.88658 D27 0.76240 0.00002 0.05385 0.03167 0.08559 0.84799 D28 -1.37799 0.00008 0.04706 0.03186 0.07901 -1.29898 D29 0.77649 0.00016 0.04665 0.03206 0.07865 0.85514 D30 -1.25494 0.00033 0.04115 0.03049 0.07150 -1.18344 D31 2.88785 0.00039 0.03436 0.03068 0.06492 2.95277 D32 -1.34800 0.00037 0.04944 0.03113 0.08048 -1.26752 D33 2.90374 0.00054 0.04394 0.02956 0.07333 2.97708 D34 0.76335 0.00061 0.03715 0.02976 0.06676 0.83011 D35 -0.91283 -0.00038 -0.01592 -0.00977 -0.02562 -0.93845 D36 -3.06153 -0.00009 -0.02996 -0.01266 -0.04259 -3.10413 D37 1.18608 0.00001 -0.03616 -0.01225 -0.04843 1.13765 D38 1.20005 -0.00011 -0.03034 -0.01173 -0.04209 1.15796 D39 -0.94865 0.00018 -0.04438 -0.01463 -0.05907 -1.00771 D40 -2.98422 0.00028 -0.05059 -0.01422 -0.06490 -3.04912 D41 -3.05504 -0.00006 -0.02436 -0.00938 -0.03364 -3.08869 D42 1.07944 0.00024 -0.03840 -0.01227 -0.05062 1.02882 D43 -0.95613 0.00034 -0.04460 -0.01186 -0.05645 -1.01258 Item Value Threshold Converged? Maximum Force 0.002871 0.000450 NO RMS Force 0.000517 0.000300 NO Maximum Displacement 0.131832 0.001800 NO RMS Displacement 0.040220 0.001200 NO Predicted change in Energy=-2.142785D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.244079 -0.913444 -0.120816 2 6 0 -1.931130 -0.830296 -0.365422 3 1 0 -3.742490 -1.875163 -0.005270 4 1 0 -1.298608 -1.708959 -0.444138 5 6 0 -3.448276 1.651889 -0.000088 6 1 0 -3.620492 2.123367 -0.975913 7 1 0 -3.920445 2.309297 0.763375 8 6 0 -4.147376 0.277037 0.017984 9 1 0 -4.884454 0.230969 -0.814012 10 1 0 -4.739894 0.182941 0.951803 11 6 0 -1.939599 1.581274 0.278190 12 1 0 -1.786610 1.355114 1.356037 13 1 0 -1.467096 2.559847 0.087870 14 6 0 -1.253067 0.493946 -0.556951 15 1 0 -0.179223 0.444274 -0.305043 16 1 0 -1.310336 0.749454 -1.638539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338125 0.000000 3 H 1.089343 2.121905 0.000000 4 H 2.126555 1.085508 2.488531 0.000000 5 C 2.576277 2.931969 3.539305 4.014168 0.000000 6 H 3.177278 3.456988 4.116463 4.512277 1.097353 7 H 3.409593 3.884404 4.258190 4.947574 1.112657 8 C 1.500818 2.506976 2.190077 3.503314 1.542493 9 H 2.116845 3.170117 2.528623 4.093705 2.178094 10 H 2.142437 3.263569 2.479233 4.167779 2.175358 11 C 2.843324 2.495992 3.908672 3.429031 1.535752 12 H 3.074356 2.785736 4.014139 3.587104 2.165245 13 H 3.907041 3.451647 4.985519 4.305127 2.181100 14 C 2.476911 1.500023 3.480554 2.206262 2.543593 15 H 3.357183 2.167337 4.262220 2.430798 3.498290 16 H 2.967839 2.121749 3.933389 2.733225 2.840721 6 7 8 9 10 6 H 0.000000 7 H 1.774729 0.000000 8 C 2.162030 2.176508 0.000000 9 H 2.281443 2.781530 1.112486 0.000000 10 H 2.955402 2.286568 1.109932 1.772373 0.000000 11 C 2.166112 2.165450 2.577406 3.418831 3.201678 12 H 3.064527 2.411424 2.919906 3.945815 3.203012 13 H 2.441160 2.556952 3.521364 4.232659 4.136093 14 C 2.904348 3.486210 2.958821 3.649960 3.811958 15 H 3.887383 4.314692 3.984790 4.737483 4.737898 16 H 2.768308 3.874915 3.319042 3.704455 4.335052 11 12 13 14 15 11 C 0.000000 12 H 1.111894 0.000000 13 H 1.103216 1.778122 0.000000 14 C 1.533319 2.164671 2.174753 0.000000 15 H 2.175282 2.484453 2.507717 1.104113 0.000000 16 H 2.182142 3.092111 2.506509 1.112832 1.775039 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 -0.425053 1.397773 -0.105737 2 6 0 0.893766 1.183352 -0.032792 3 1 0 -0.831732 2.392591 -0.283550 4 1 0 1.619399 1.980225 -0.162323 5 6 0 -0.912570 -1.118358 0.156199 6 1 0 -0.984006 -1.443516 1.201834 7 1 0 -1.560714 -1.799881 -0.438311 8 6 0 -1.458567 0.319938 0.044513 9 1 0 -2.052774 0.556892 0.954675 10 1 0 -2.172035 0.372880 -0.804081 11 6 0 0.535865 -1.268705 -0.331618 12 1 0 0.547325 -1.195136 -1.441016 13 1 0 0.926592 -2.267885 -0.074603 14 6 0 1.450550 -0.181529 0.244982 15 1 0 2.473331 -0.295632 -0.154975 16 1 0 1.530673 -0.295370 1.349073 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6702341 4.5414061 2.5278814 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 146.2799707627 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\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 1\pro1-PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000481 -0.000105 0.002956 Ang= 0.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.399761772121E-02 A.U. after 11 cycles NFock= 10 Conv=0.68D-08 -V/T= 0.9998 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 0.002050318 0.000466945 0.001166942 2 6 -0.002212982 0.000686014 0.000894793 3 1 0.000060084 0.000225356 0.000351341 4 1 0.000166201 -0.000216775 -0.000685680 5 6 0.000351684 -0.002070182 0.003644753 6 1 -0.000220455 0.002572121 -0.003560134 7 1 0.000585015 -0.001014104 -0.003017150 8 6 -0.000257461 -0.000736889 -0.000534162 9 1 -0.000572921 0.001358543 0.000973610 10 1 0.000902400 -0.000953704 -0.000195835 11 6 -0.001305654 -0.001539442 0.004018393 12 1 0.000628145 0.000977250 -0.001298431 13 1 -0.000413829 0.000743512 0.000127612 14 6 -0.001395347 -0.000678683 -0.002790409 15 1 0.000417066 -0.000862788 0.000288252 16 1 0.001217735 0.001042826 0.000616106 ------------------------------------------------------------------- Cartesian Forces: Max 0.004018393 RMS 0.001472690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004305571 RMS 0.000781554 Search for a local minimum. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 DE= -3.20D-04 DEPred=-2.14D-04 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 4.48D-01 DXNew= 2.8721D+00 1.3444D+00 Trust test= 1.49D+00 RLast= 4.48D-01 DXMaxT set to 1.71D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00100 0.01261 0.01618 0.01927 0.02163 Eigenvalues --- 0.02614 0.04005 0.04959 0.05504 0.06144 Eigenvalues --- 0.06373 0.06699 0.07472 0.08431 0.09089 Eigenvalues --- 0.09333 0.09581 0.10518 0.12222 0.12465 Eigenvalues --- 0.13182 0.15977 0.16075 0.19340 0.20082 Eigenvalues --- 0.22085 0.31501 0.33739 0.33959 0.36999 Eigenvalues --- 0.37202 0.37229 0.37231 0.37247 0.37450 Eigenvalues --- 0.37689 0.38811 0.42641 0.44748 0.49219 Eigenvalues --- 0.52823 0.76146 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-9.71602310D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.71272 -4.65585 0.85152 1.09161 Iteration 1 RMS(Cart)= 0.08600556 RMS(Int)= 0.00708677 Iteration 2 RMS(Cart)= 0.00721957 RMS(Int)= 0.00115302 Iteration 3 RMS(Cart)= 0.00004611 RMS(Int)= 0.00115210 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00115210 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52869 -0.00203 -0.00007 0.00068 0.00175 2.53045 R2 2.05856 -0.00019 0.00077 -0.00018 0.00059 2.05915 R3 2.83614 -0.00071 0.00026 0.00135 0.00170 2.83783 R4 2.05131 0.00032 -0.00025 -0.00056 -0.00081 2.05050 R5 2.83463 -0.00035 0.00564 -0.00366 0.00312 2.83775 R6 2.07370 0.00431 0.00583 -0.00090 0.00493 2.07863 R7 2.10262 -0.00292 -0.00677 0.00037 -0.00640 2.09622 R8 2.91489 -0.00035 -0.00004 -0.00021 -0.00139 2.91350 R9 2.90215 -0.00043 0.00035 0.00021 -0.00061 2.90154 R10 2.10229 -0.00040 -0.00066 -0.00111 -0.00177 2.10053 R11 2.09747 -0.00057 -0.00063 0.00049 -0.00014 2.09733 R12 2.10118 -0.00137 0.00251 -0.00137 0.00114 2.10232 R13 2.08478 0.00046 -0.00370 0.00010 -0.00360 2.08118 R14 2.89755 0.00086 -0.00147 0.00150 0.00013 2.89768 R15 2.08647 0.00051 -0.00461 -0.00002 -0.00463 2.08184 R16 2.10295 -0.00042 0.00559 -0.00143 0.00416 2.10710 A1 2.12137 0.00002 -0.00144 -0.00118 -0.00170 2.11966 A2 2.16297 0.00018 0.00361 0.00179 0.00353 2.16649 A3 1.99885 -0.00020 -0.00230 -0.00061 -0.00199 1.99686 A4 2.13494 -0.00012 0.00026 0.00018 0.00084 2.13578 A5 2.11967 0.00050 -0.00320 0.00228 -0.00165 2.11802 A6 2.02855 -0.00038 0.00282 -0.00243 0.00079 2.02934 A7 1.86473 -0.00051 0.00421 -0.00060 0.00262 1.86734 A8 1.89890 0.00086 0.00520 0.00029 0.00698 1.90588 A9 1.91246 0.00005 0.00028 0.00147 0.00317 1.91563 A10 1.90314 -0.00025 0.00482 0.00356 0.01029 1.91343 A11 1.89623 -0.00001 0.00945 0.00426 0.01582 1.91204 A12 1.98464 -0.00017 -0.02269 -0.00852 -0.03688 1.94776 A13 2.01878 -0.00013 -0.00882 -0.00306 -0.01638 2.00240 A14 1.87209 0.00093 0.01319 0.00144 0.01640 1.88849 A15 1.90907 -0.00055 -0.00739 -0.00072 -0.00708 1.90199 A16 1.90544 -0.00060 -0.00182 0.00198 0.00139 1.90683 A17 1.90431 0.00046 0.00336 0.00033 0.00487 1.90918 A18 1.84627 -0.00010 0.00263 0.00034 0.00242 1.84869 A19 1.89671 0.00051 0.00029 -0.00115 -0.00011 1.89660 A20 1.92698 -0.00022 0.00628 0.00431 0.01226 1.93924 A21 1.95386 -0.00059 -0.02219 -0.00412 -0.02998 1.92388 A22 1.86369 -0.00039 0.00263 -0.00097 0.00086 1.86455 A23 1.89879 0.00039 0.00475 0.00067 0.00645 1.90524 A24 1.92121 0.00032 0.00889 0.00132 0.01159 1.93280 A25 1.93274 -0.00066 -0.00825 0.00089 -0.00827 1.92447 A26 1.95066 -0.00051 0.00902 -0.00089 0.00891 1.95957 A27 1.87919 0.00124 -0.00661 -0.00187 -0.00869 1.87050 A28 1.92101 0.00064 0.01000 0.00086 0.01140 1.93241 A29 1.92145 -0.00035 -0.00578 0.00243 -0.00299 1.91846 A30 1.85681 -0.00034 0.00098 -0.00151 -0.00080 1.85601 D1 -0.01791 0.00023 -0.00842 0.00185 -0.00654 -0.02445 D2 3.11551 0.00007 -0.01343 0.00590 -0.00765 3.10786 D3 3.12293 0.00068 -0.02265 -0.00366 -0.02652 3.09642 D4 -0.02683 0.00053 -0.02766 0.00039 -0.02762 -0.05445 D5 -0.10173 -0.00047 0.10471 0.04024 0.14500 0.04327 D6 2.02875 -0.00063 0.10648 0.04186 0.14817 2.17692 D7 -2.25979 -0.00054 0.11283 0.04265 0.15606 -2.10373 D8 3.03916 -0.00005 0.09135 0.03508 0.12629 -3.11773 D9 -1.11355 -0.00020 0.09313 0.03670 0.12946 -0.98408 D10 0.88110 -0.00011 0.09947 0.03749 0.13735 1.01845 D11 0.55149 0.00005 -0.00342 -0.02026 -0.02389 0.52760 D12 2.70011 0.00004 0.01041 -0.01913 -0.00881 2.69130 D13 -1.54998 0.00009 0.01206 -0.02258 -0.01015 -1.56012 D14 -2.59780 -0.00009 -0.00819 -0.01643 -0.02493 -2.62273 D15 -0.44918 -0.00010 0.00564 -0.01531 -0.00985 -0.45903 D16 1.58392 -0.00005 0.00729 -0.01876 -0.01119 1.57273 D17 1.82364 0.00006 -0.15381 -0.06074 -0.21467 1.60897 D18 -0.28897 -0.00060 -0.16355 -0.06202 -0.22575 -0.51472 D19 -2.29899 -0.00040 -0.16749 -0.06368 -0.23209 -2.53108 D20 -2.43176 -0.00021 -0.14336 -0.05934 -0.20183 -2.63360 D21 1.73882 -0.00087 -0.15310 -0.06062 -0.21291 1.52591 D22 -0.27121 -0.00067 -0.15704 -0.06228 -0.21925 -0.49046 D23 -0.31295 -0.00052 -0.14299 -0.05702 -0.19906 -0.51201 D24 -2.42555 -0.00118 -0.15274 -0.05830 -0.21014 -2.63569 D25 1.84761 -0.00098 -0.15668 -0.05997 -0.21647 1.63113 D26 2.88658 -0.00055 0.13398 0.04636 0.18128 3.06786 D27 0.84799 -0.00026 0.12728 0.04576 0.17328 1.02127 D28 -1.29898 -0.00009 0.12683 0.04385 0.17085 -1.12814 D29 0.85514 0.00005 0.12335 0.04385 0.16723 1.02237 D30 -1.18344 0.00034 0.11665 0.04326 0.15923 -1.02421 D31 2.95277 0.00050 0.11619 0.04135 0.15679 3.10957 D32 -1.26752 0.00048 0.12541 0.04190 0.16750 -1.10002 D33 2.97708 0.00077 0.11871 0.04130 0.15950 3.13658 D34 0.83011 0.00094 0.11825 0.03940 0.15707 0.98718 D35 -0.93845 -0.00059 -0.04382 -0.00127 -0.04395 -0.98240 D36 -3.10413 0.00007 -0.05688 -0.00136 -0.05759 3.12147 D37 1.13765 0.00031 -0.06066 -0.00148 -0.06163 1.07603 D38 1.15796 -0.00006 -0.05370 -0.00484 -0.05841 1.09955 D39 -1.00771 0.00060 -0.06677 -0.00494 -0.07206 -1.07977 D40 -3.04912 0.00084 -0.07055 -0.00506 -0.07609 -3.12521 D41 -3.08869 -0.00012 -0.04286 -0.00487 -0.04688 -3.13556 D42 1.02882 0.00054 -0.05592 -0.00497 -0.06052 0.96831 D43 -1.01258 0.00078 -0.05971 -0.00509 -0.06456 -1.07714 Item Value Threshold Converged? Maximum Force 0.004306 0.000450 NO RMS Force 0.000782 0.000300 NO Maximum Displacement 0.343439 0.001800 NO RMS Displacement 0.089497 0.001200 NO Predicted change in Energy=-1.687722D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.245542 -0.903770 -0.149946 2 6 0 -1.932152 -0.819119 -0.396735 3 1 0 -3.749006 -1.867248 -0.075205 4 1 0 -1.304807 -1.697007 -0.511393 5 6 0 -3.441663 1.650389 -0.065956 6 1 0 -3.541295 2.005295 -1.102310 7 1 0 -3.949424 2.394222 0.581635 8 6 0 -4.139572 0.282458 0.070799 9 1 0 -4.978700 0.224826 -0.655897 10 1 0 -4.601950 0.203670 1.076674 11 6 0 -1.956235 1.567504 0.313756 12 1 0 -1.878231 1.281657 1.386072 13 1 0 -1.464613 2.547345 0.208362 14 6 0 -1.248457 0.509994 -0.541816 15 1 0 -0.177182 0.458212 -0.290121 16 1 0 -1.304347 0.793118 -1.618855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339054 0.000000 3 H 1.089656 2.122007 0.000000 4 H 2.127515 1.085078 2.488644 0.000000 5 C 2.563054 2.913161 3.531049 3.996201 0.000000 6 H 3.075244 3.326332 4.011817 4.365558 1.099961 7 H 3.450711 3.918182 4.316449 4.992680 1.109271 8 C 1.501717 2.510929 2.189770 3.506155 1.541757 9 H 2.129213 3.230857 2.495220 4.148712 2.177784 10 H 2.137958 3.216342 2.518540 4.123794 2.178270 11 C 2.825691 2.490250 3.893949 3.429614 1.535431 12 H 3.000831 2.755824 3.943442 3.577936 2.165333 13 H 3.900037 3.452218 4.978703 4.307912 2.188266 14 C 2.478032 1.501675 3.481630 2.207929 2.517360 15 H 3.359982 2.173214 4.267538 2.442431 3.482582 16 H 2.967382 2.118259 3.928963 2.725287 2.777504 6 7 8 9 10 6 H 0.000000 7 H 1.775810 0.000000 8 C 2.168476 2.180976 0.000000 9 H 2.331413 2.701328 1.111550 0.000000 10 H 3.019737 2.338668 1.109858 1.773187 0.000000 11 C 2.170096 2.174402 2.545061 3.446492 3.072767 12 H 3.079200 2.484906 2.800359 3.859979 2.945578 13 H 2.514813 2.517353 3.507712 4.299982 4.011192 14 C 2.794134 3.479609 2.964055 3.742866 3.736210 15 H 3.790827 4.328730 3.982674 4.821082 4.638049 16 H 2.596175 3.795012 3.339791 3.840717 4.299710 11 12 13 14 15 11 C 0.000000 12 H 1.112499 0.000000 13 H 1.101312 1.777651 0.000000 14 C 1.533388 2.169984 2.181809 0.000000 15 H 2.181794 2.526114 2.504084 1.101663 0.000000 16 H 2.181654 3.097999 2.538054 1.115032 1.774316 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 -0.424179 1.393934 -0.083636 2 6 0 0.895610 1.179288 -0.011875 3 1 0 -0.830488 2.395167 -0.224338 4 1 0 1.620743 1.980307 -0.111604 5 6 0 -0.894694 -1.106564 0.225182 6 1 0 -0.869655 -1.313413 1.305229 7 1 0 -1.570566 -1.857355 -0.233067 8 6 0 -1.459681 0.309033 -0.006955 9 1 0 -2.166216 0.560760 0.813402 10 1 0 -2.060881 0.317372 -0.939840 11 6 0 0.514946 -1.256261 -0.364779 12 1 0 0.455953 -1.119235 -1.467230 13 1 0 0.912647 -2.268286 -0.190064 14 6 0 1.451939 -0.195295 0.224862 15 1 0 2.471141 -0.308341 -0.177767 16 1 0 1.533672 -0.331780 1.328486 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7024240 4.5542936 2.5546403 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 146.5067770178 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\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 1\pro1-PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000675 -0.002144 0.000276 Ang= 0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.472953242843E-02 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9998 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 0.002229460 -0.000621691 0.001094586 2 6 -0.002680987 0.001167421 0.001156841 3 1 0.000145267 0.000258930 0.000252821 4 1 0.000129960 -0.000249555 -0.001049703 5 6 -0.000021694 -0.001911573 0.003303416 6 1 -0.000160703 0.001844237 -0.002483911 7 1 0.000370101 -0.000971293 -0.002018285 8 6 -0.000941487 -0.000113790 -0.001483605 9 1 -0.000188351 0.000941657 0.001032628 10 1 0.000623023 -0.000659823 -0.000095622 11 6 -0.001414522 -0.000925001 0.003598081 12 1 0.001238343 0.001479747 -0.001458857 13 1 -0.000272643 0.000903578 -0.000445476 14 6 -0.001778812 -0.001134573 -0.003673890 15 1 0.000775311 -0.001109156 0.000997249 16 1 0.001947735 0.001100886 0.001273729 ------------------------------------------------------------------- Cartesian Forces: Max 0.003673890 RMS 0.001466022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002949880 RMS 0.000675829 Search for a local minimum. Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 DE= -7.32D-04 DEPred=-1.69D-04 R= 4.34D+00 TightC=F SS= 1.41D+00 RLast= 9.07D-01 DXNew= 2.8721D+00 2.7225D+00 Trust test= 4.34D+00 RLast= 9.07D-01 DXMaxT set to 2.72D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00089 0.01245 0.01380 0.01798 0.02265 Eigenvalues --- 0.02628 0.04021 0.05099 0.05278 0.06190 Eigenvalues --- 0.06381 0.06619 0.06796 0.08143 0.08852 Eigenvalues --- 0.09049 0.09473 0.10357 0.10382 0.12177 Eigenvalues --- 0.12615 0.15968 0.16066 0.18712 0.19373 Eigenvalues --- 0.22076 0.31419 0.33740 0.33961 0.36009 Eigenvalues --- 0.37027 0.37224 0.37230 0.37233 0.37295 Eigenvalues --- 0.37514 0.38129 0.39555 0.42648 0.44932 Eigenvalues --- 0.51995 0.73475 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.21367715D-04. EnCoef did 100 forward-backward iterations DidBck=T Rises=F En-DIIS coefs: 0.72706 0.00073 0.00238 0.00146 0.26837 Iteration 1 RMS(Cart)= 0.03971725 RMS(Int)= 0.00120637 Iteration 2 RMS(Cart)= 0.00101641 RMS(Int)= 0.00086894 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00086894 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53045 -0.00198 -0.00117 -0.00104 -0.00274 2.52770 R2 2.05915 -0.00028 -0.00040 -0.00028 -0.00068 2.05847 R3 2.83783 -0.00005 -0.00138 0.00092 -0.00002 2.83781 R4 2.05050 0.00039 0.00117 0.00045 0.00162 2.05212 R5 2.83775 -0.00018 -0.00203 0.00395 0.00089 2.83864 R6 2.07863 0.00295 0.00437 0.01093 0.01530 2.09392 R7 2.09622 -0.00200 -0.00116 -0.00957 -0.01073 2.08549 R8 2.91350 -0.00006 -0.00087 -0.00297 -0.00282 2.91068 R9 2.90154 0.00021 -0.00049 -0.00007 -0.00006 2.90149 R10 2.10053 -0.00058 0.00002 -0.00277 -0.00275 2.09777 R11 2.09733 -0.00030 -0.00050 -0.00079 -0.00129 2.09604 R12 2.10232 -0.00170 -0.00364 -0.00353 -0.00718 2.09514 R13 2.08118 0.00072 0.00330 -0.00084 0.00246 2.08364 R14 2.89768 0.00120 0.00177 0.00292 0.00420 2.90189 R15 2.08184 0.00103 0.00355 -0.00066 0.00289 2.08473 R16 2.10710 -0.00105 -0.00364 -0.00018 -0.00382 2.10328 A1 2.11966 0.00006 0.00184 -0.00077 0.00002 2.11969 A2 2.16649 -0.00004 -0.00319 -0.00025 -0.00111 2.16538 A3 1.99686 -0.00002 0.00133 0.00080 0.00107 1.99794 A4 2.13578 -0.00034 -0.00024 -0.00244 -0.00303 2.13275 A5 2.11802 0.00091 0.00238 0.00541 0.00854 2.12657 A6 2.02934 -0.00058 -0.00214 -0.00303 -0.00552 2.02382 A7 1.86734 -0.00048 -0.00714 -0.00645 -0.01293 1.85441 A8 1.90588 0.00052 0.00109 0.00341 0.00377 1.90965 A9 1.91563 0.00009 -0.00153 -0.00095 -0.00295 1.91268 A10 1.91343 -0.00019 -0.00477 0.01403 0.00790 1.92133 A11 1.91204 0.00000 -0.00554 0.02053 0.01358 1.92562 A12 1.94776 0.00004 0.01633 -0.02959 -0.00951 1.93825 A13 2.00240 -0.00016 0.00401 -0.01994 -0.01182 1.99058 A14 1.88849 0.00071 -0.00168 0.01961 0.01634 1.90483 A15 1.90199 -0.00040 0.00191 -0.00730 -0.00635 1.89564 A16 1.90683 -0.00030 -0.00309 0.00114 -0.00293 1.90390 A17 1.90918 0.00027 0.00056 0.00694 0.00619 1.91537 A18 1.84869 -0.00011 -0.00230 0.00122 -0.00055 1.84814 A19 1.89660 0.00048 0.00529 0.00544 0.01043 1.90703 A20 1.93924 0.00009 -0.00882 0.00898 -0.00075 1.93849 A21 1.92388 -0.00060 0.01198 -0.02479 -0.01047 1.91341 A22 1.86455 -0.00041 -0.00368 -0.00371 -0.00706 1.85748 A23 1.90524 0.00020 0.00071 0.00521 0.00587 1.91111 A24 1.93280 0.00026 -0.00606 0.00964 0.00253 1.93533 A25 1.92447 -0.00061 0.00295 -0.00461 -0.00105 1.92342 A26 1.95957 -0.00041 -0.01009 -0.00051 -0.01083 1.94874 A27 1.87050 0.00122 0.01320 0.00454 0.01777 1.88827 A28 1.93241 0.00050 -0.00510 0.00664 0.00132 1.93373 A29 1.91846 -0.00032 0.00112 -0.00218 -0.00084 1.91762 A30 1.85601 -0.00035 -0.00193 -0.00397 -0.00592 1.85008 D1 -0.02445 0.00028 0.01440 0.01485 0.02924 0.00478 D2 3.10786 0.00005 0.01981 0.00791 0.02760 3.13546 D3 3.09642 0.00065 0.02667 0.00131 0.02820 3.12462 D4 -0.05445 0.00042 0.03209 -0.00564 0.02656 -0.02789 D5 0.04327 -0.00044 -0.08184 0.11642 0.03439 0.07766 D6 2.17692 -0.00040 -0.08441 0.11910 0.03474 2.21166 D7 -2.10373 -0.00036 -0.08702 0.12713 0.03941 -2.06432 D8 -3.11773 -0.00009 -0.07035 0.10372 0.03341 -3.08433 D9 -0.98408 -0.00005 -0.07292 0.10639 0.03376 -0.95032 D10 1.01845 -0.00002 -0.07553 0.11442 0.03843 1.05688 D11 0.52760 -0.00004 -0.00130 -0.04561 -0.04667 0.48092 D12 2.69130 -0.00014 -0.01277 -0.04078 -0.05346 2.63784 D13 -1.56012 -0.00004 -0.01292 -0.04310 -0.05586 -1.61598 D14 -2.62273 -0.00025 0.00379 -0.05215 -0.04821 -2.67094 D15 -0.45903 -0.00036 -0.00768 -0.04732 -0.05500 -0.51403 D16 1.57273 -0.00026 -0.00783 -0.04964 -0.05740 1.51534 D17 1.60897 0.00022 0.10605 -0.18353 -0.07751 1.53146 D18 -0.51472 -0.00037 0.10782 -0.19607 -0.08833 -0.60305 D19 -2.53108 -0.00021 0.11196 -0.20201 -0.08947 -2.62055 D20 -2.63360 -0.00017 0.09545 -0.18131 -0.08641 -2.72000 D21 1.52591 -0.00075 0.09723 -0.19385 -0.09723 1.42867 D22 -0.49046 -0.00060 0.10137 -0.19980 -0.09837 -0.58883 D23 -0.51201 -0.00027 0.09592 -0.16538 -0.07017 -0.58218 D24 -2.63569 -0.00085 0.09770 -0.17792 -0.08100 -2.71669 D25 1.63113 -0.00070 0.10183 -0.18386 -0.08214 1.54899 D26 3.06786 -0.00052 -0.09462 0.14236 0.04726 3.11511 D27 1.02127 -0.00037 -0.08821 0.13837 0.04996 1.07123 D28 -1.12814 -0.00034 -0.08252 0.13726 0.05454 -1.07360 D29 1.02237 0.00001 -0.08211 0.13870 0.05675 1.07912 D30 -1.02421 0.00016 -0.07569 0.13471 0.05945 -0.96477 D31 3.10957 0.00019 -0.07000 0.13359 0.06402 -3.10959 D32 -1.10002 0.00022 -0.08298 0.12650 0.04380 -1.05622 D33 3.13658 0.00037 -0.07656 0.12251 0.04650 -3.10010 D34 0.98718 0.00040 -0.07087 0.12140 0.05108 1.03826 D35 -0.98240 -0.00002 0.02288 -0.01189 0.01066 -0.97174 D36 3.12147 0.00059 0.03719 -0.01266 0.02437 -3.13734 D37 1.07603 0.00091 0.04190 -0.01045 0.03135 1.10738 D38 1.09955 0.00033 0.03767 -0.01700 0.02069 1.12024 D39 -1.07977 0.00094 0.05198 -0.01777 0.03440 -1.04536 D40 -3.12521 0.00126 0.05669 -0.01556 0.04138 -3.08383 D41 -3.13556 0.00011 0.03016 -0.01271 0.01713 -3.11843 D42 0.96831 0.00071 0.04447 -0.01348 0.03084 0.99914 D43 -1.07714 0.00104 0.04918 -0.01127 0.03782 -1.03932 Item Value Threshold Converged? Maximum Force 0.002950 0.000450 NO RMS Force 0.000676 0.000300 NO Maximum Displacement 0.154240 0.001800 NO RMS Displacement 0.039805 0.001200 NO Predicted change in Energy=-3.333439D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.249402 -0.901595 -0.154821 2 6 0 -1.942014 -0.811729 -0.422851 3 1 0 -3.749706 -1.866491 -0.082466 4 1 0 -1.322775 -1.689098 -0.584164 5 6 0 -3.442293 1.642249 -0.087046 6 1 0 -3.516020 1.954392 -1.147669 7 1 0 -3.964077 2.417503 0.500014 8 6 0 -4.139969 0.281282 0.095804 9 1 0 -5.015741 0.228065 -0.584271 10 1 0 -4.548850 0.205003 1.124041 11 6 0 -1.965318 1.564746 0.325257 12 1 0 -1.898498 1.278794 1.394363 13 1 0 -1.476334 2.548833 0.234570 14 6 0 -1.244752 0.514275 -0.532297 15 1 0 -0.181277 0.439637 -0.248605 16 1 0 -1.256148 0.825679 -1.600795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337602 0.000000 3 H 1.089295 2.120409 0.000000 4 H 2.125179 1.085935 2.484585 0.000000 5 C 2.552047 2.895791 3.522184 3.979617 0.000000 6 H 3.035374 3.264090 3.973464 4.289859 1.108057 7 H 3.457742 3.920250 4.328723 5.001609 1.103593 8 C 1.501706 2.508920 2.190208 3.504474 1.540266 9 H 2.140213 3.248850 2.498363 4.160951 2.173221 10 H 2.132748 3.197219 2.526930 4.112559 2.181026 11 C 2.821735 2.491554 3.888916 3.439100 1.535401 12 H 2.996499 2.770279 3.937107 3.613088 2.170247 13 H 3.898826 3.455783 4.976325 4.319023 2.188681 14 C 2.483102 1.502144 3.484995 2.205364 2.509932 15 H 3.349789 2.167134 4.252000 2.438673 3.479454 16 H 3.007886 2.130509 3.971263 2.713316 2.781627 6 7 8 9 10 6 H 0.000000 7 H 1.769205 0.000000 8 C 2.175968 2.181230 0.000000 9 H 2.355162 2.659946 1.110095 0.000000 10 H 3.047583 2.372029 1.109177 1.771115 0.000000 11 C 2.173940 2.180085 2.535555 3.452396 3.026812 12 H 3.087837 2.522525 2.775874 3.838779 2.872362 13 H 2.534613 2.505309 3.500857 4.310901 3.965482 14 C 2.758855 3.476014 2.971713 3.782192 3.708930 15 H 3.771381 4.333816 3.976799 4.850719 4.584201 16 H 2.566386 3.778913 3.389873 3.940178 4.318779 11 12 13 14 15 11 C 0.000000 12 H 1.108702 0.000000 13 H 1.102613 1.770972 0.000000 14 C 1.535612 2.173452 2.186582 0.000000 15 H 2.185862 2.520392 2.521773 1.103191 0.000000 16 H 2.181472 3.096595 2.527114 1.113010 1.769970 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 -0.485178 1.372877 -0.081613 2 6 0 0.839966 1.213575 0.006675 3 1 0 -0.931225 2.356692 -0.222021 4 1 0 1.528662 2.051099 -0.052523 5 6 0 -0.840062 -1.132258 0.252002 6 1 0 -0.769047 -1.290523 1.346397 7 1 0 -1.491740 -1.934694 -0.134429 8 6 0 -1.473710 0.243779 -0.026266 9 1 0 -2.229966 0.460229 0.757019 10 1 0 -2.030059 0.213027 -0.985329 11 6 0 0.558157 -1.232484 -0.374409 12 1 0 0.477440 -1.100664 -1.472284 13 1 0 0.994687 -2.231834 -0.211628 14 6 0 1.464067 -0.137865 0.208037 15 1 0 2.473998 -0.189647 -0.232857 16 1 0 1.597812 -0.299431 1.301105 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7151583 4.5527839 2.5628345 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 146.5590605315 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\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 1\pro1-PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999772 0.000791 -0.001895 -0.021236 Ang= 2.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.526074962823E-02 A.U. after 11 cycles NFock= 10 Conv=0.10D-07 -V/T= 0.9998 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 0.000125486 -0.000729606 0.000256859 2 6 -0.000537395 0.001119689 -0.000090362 3 1 -0.000114180 0.000085435 -0.000259970 4 1 0.000198385 -0.000160316 -0.000373154 5 6 0.000517009 -0.001154521 -0.000663013 6 1 0.000127657 0.000075495 0.000634026 7 1 -0.000261393 0.000143616 0.000242718 8 6 -0.000493462 0.000373525 -0.000850905 9 1 -0.000060447 -0.000134400 0.000540621 10 1 0.000212993 0.000026792 0.000398730 11 6 -0.000680406 0.000433265 0.000911217 12 1 0.000765205 0.000633540 -0.000216639 13 1 -0.000273839 0.000293585 -0.000780480 14 6 -0.000975566 -0.000646699 -0.001627120 15 1 0.000376489 -0.000630050 0.001077481 16 1 0.001073462 0.000270650 0.000799992 ------------------------------------------------------------------- Cartesian Forces: Max 0.001627120 RMS 0.000604886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000703265 RMS 0.000277980 Search for a local minimum. Step number 11 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 DE= -5.31D-04 DEPred=-3.33D-04 R= 1.59D+00 TightC=F SS= 1.41D+00 RLast= 3.60D-01 DXNew= 4.5786D+00 1.0799D+00 Trust test= 1.59D+00 RLast= 3.60D-01 DXMaxT set to 2.72D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00111 0.00600 0.01340 0.01787 0.02055 Eigenvalues --- 0.02656 0.04066 0.05113 0.05354 0.06176 Eigenvalues --- 0.06385 0.06734 0.06924 0.08021 0.08769 Eigenvalues --- 0.09004 0.09446 0.10253 0.10323 0.12133 Eigenvalues --- 0.12567 0.15964 0.16063 0.18693 0.19172 Eigenvalues --- 0.22004 0.31337 0.33712 0.33951 0.36018 Eigenvalues --- 0.37008 0.37218 0.37230 0.37246 0.37358 Eigenvalues --- 0.37463 0.38441 0.40740 0.42562 0.44950 Eigenvalues --- 0.51794 0.73785 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-4.54755849D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.50225 -0.63090 -1.49133 3.31596 -1.69597 Iteration 1 RMS(Cart)= 0.02691464 RMS(Int)= 0.00143843 Iteration 2 RMS(Cart)= 0.00047689 RMS(Int)= 0.00137432 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00137432 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52770 0.00009 -0.00101 -0.00077 -0.00298 2.52472 R2 2.05847 -0.00004 -0.00071 0.00005 -0.00066 2.05781 R3 2.83781 0.00021 -0.00017 -0.00149 -0.00150 2.83631 R4 2.05212 0.00030 0.00133 0.00094 0.00228 2.05440 R5 2.83864 -0.00031 -0.00527 0.00498 -0.00178 2.83686 R6 2.09392 -0.00059 0.00700 -0.00287 0.00414 2.09806 R7 2.08549 0.00035 -0.00299 0.00086 -0.00213 2.08336 R8 2.91068 0.00007 -0.00186 -0.00049 -0.00088 2.90980 R9 2.90149 -0.00016 -0.00002 -0.00179 -0.00062 2.90087 R10 2.09777 -0.00028 -0.00076 -0.00071 -0.00146 2.09631 R11 2.09604 0.00029 -0.00061 0.00076 0.00015 2.09619 R12 2.09514 -0.00033 -0.00558 0.00105 -0.00453 2.09061 R13 2.08364 0.00020 0.00388 -0.00102 0.00286 2.08650 R14 2.90189 0.00041 0.00345 -0.00067 0.00246 2.90435 R15 2.08473 0.00068 0.00454 0.00060 0.00514 2.08987 R16 2.10328 -0.00070 -0.00559 0.00014 -0.00545 2.09784 A1 2.11969 0.00023 0.00126 0.00130 0.00123 2.12092 A2 2.16538 -0.00030 -0.00284 -0.00165 -0.00179 2.16359 A3 1.99794 0.00006 0.00165 0.00036 0.00070 1.99864 A4 2.13275 -0.00011 -0.00081 -0.00283 -0.00414 2.12861 A5 2.12657 0.00047 0.00631 0.00336 0.01065 2.13722 A6 2.02382 -0.00036 -0.00546 -0.00053 -0.00647 2.01735 A7 1.85441 0.00004 -0.01047 0.00261 -0.00668 1.84774 A8 1.90965 -0.00006 0.00017 0.00005 -0.00140 1.90825 A9 1.91268 -0.00005 -0.00157 -0.00088 -0.00407 1.90860 A10 1.92133 -0.00013 -0.00115 0.00072 -0.00292 1.91841 A11 1.92562 -0.00022 -0.00022 -0.00105 -0.00383 1.92179 A12 1.93825 0.00042 0.01209 -0.00128 0.01761 1.95586 A13 1.99058 -0.00017 0.00004 -0.00408 0.00177 1.99235 A14 1.90483 -0.00001 0.00213 0.00000 0.00000 1.90482 A15 1.89564 0.00007 0.00104 -0.00023 -0.00067 1.89497 A16 1.90390 0.00023 -0.00249 0.00338 -0.00091 1.90299 A17 1.91537 -0.00005 0.00109 0.00055 0.00031 1.91568 A18 1.84814 -0.00007 -0.00211 0.00071 -0.00068 1.84747 A19 1.90703 0.00010 0.00707 -0.00105 0.00545 1.91248 A20 1.93849 0.00013 -0.00746 0.00134 -0.00788 1.93061 A21 1.91341 -0.00019 0.01045 -0.00229 0.01185 1.92526 A22 1.85748 -0.00005 -0.00594 0.00195 -0.00321 1.85427 A23 1.91111 -0.00003 0.00095 -0.00162 -0.00160 1.90951 A24 1.93533 0.00005 -0.00531 0.00170 -0.00500 1.93033 A25 1.92342 0.00000 0.00428 0.00306 0.00805 1.93147 A26 1.94874 -0.00009 -0.01416 0.00166 -0.01329 1.93544 A27 1.88827 0.00020 0.01614 -0.00130 0.01511 1.90339 A28 1.93373 -0.00004 -0.00492 -0.00323 -0.00848 1.92525 A29 1.91762 -0.00007 0.00311 -0.00147 0.00112 1.91874 A30 1.85008 0.00000 -0.00381 0.00116 -0.00241 1.84767 D1 0.00478 -0.00003 0.02174 -0.00654 0.01526 0.02004 D2 3.13546 0.00001 0.02679 -0.00613 0.02107 -3.12666 D3 3.12462 -0.00002 0.03249 -0.00618 0.02649 -3.13208 D4 -0.02789 0.00002 0.03755 -0.00576 0.03230 0.00441 D5 0.07766 0.00006 -0.06364 0.03251 -0.03090 0.04676 D6 2.21166 0.00023 -0.06540 0.03406 -0.03086 2.18080 D7 -2.06432 0.00018 -0.06628 0.03477 -0.03202 -2.09634 D8 -3.08433 0.00007 -0.05357 0.03286 -0.02037 -3.10469 D9 -0.95032 0.00024 -0.05532 0.03441 -0.02033 -0.97065 D10 1.05688 0.00019 -0.05620 0.03513 -0.02149 1.03539 D11 0.48092 -0.00021 -0.02045 -0.01703 -0.03744 0.44348 D12 2.63784 -0.00032 -0.03394 -0.01781 -0.05190 2.58593 D13 -1.61598 -0.00025 -0.03646 -0.01625 -0.05330 -1.66929 D14 -2.67094 -0.00016 -0.01567 -0.01666 -0.03197 -2.70291 D15 -0.51403 -0.00028 -0.02916 -0.01744 -0.04643 -0.56046 D16 1.51534 -0.00021 -0.03168 -0.01588 -0.04783 1.46750 D17 1.53146 -0.00003 0.07565 -0.03691 0.03891 1.57037 D18 -0.60305 -0.00006 0.07479 -0.03661 0.03837 -0.56468 D19 -2.62055 -0.00009 0.07805 -0.03967 0.03952 -2.58104 D20 -2.72000 -0.00009 0.06267 -0.03331 0.02838 -2.69163 D21 1.42867 -0.00013 0.06181 -0.03301 0.02784 1.45651 D22 -0.58883 -0.00015 0.06507 -0.03607 0.02899 -0.55984 D23 -0.58218 -0.00018 0.06940 -0.03501 0.03351 -0.54867 D24 -2.71669 -0.00022 0.06854 -0.03471 0.03297 -2.68372 D25 1.54899 -0.00025 0.07180 -0.03777 0.03412 1.58311 D26 3.11511 -0.00016 -0.07635 0.01876 -0.05858 3.05654 D27 1.07123 -0.00024 -0.06921 0.01622 -0.05332 1.01791 D28 -1.07360 -0.00026 -0.06440 0.01474 -0.04979 -1.12339 D29 1.07912 -0.00005 -0.06271 0.01672 -0.04589 1.03323 D30 -0.96477 -0.00012 -0.05558 0.01418 -0.04063 -1.00540 D31 -3.10959 -0.00015 -0.05076 0.01270 -0.03710 3.13649 D32 -1.05622 -0.00001 -0.06879 0.01741 -0.05160 -1.10781 D33 -3.10010 -0.00008 -0.06166 0.01487 -0.04634 3.13675 D34 1.03826 -0.00010 -0.05685 0.01338 -0.04281 0.99545 D35 -0.97174 0.00046 0.03289 0.01461 0.04615 -0.92558 D36 -3.13734 0.00060 0.05158 0.01259 0.06339 -3.07395 D37 1.10738 0.00067 0.05737 0.01398 0.07069 1.17806 D38 1.12024 0.00044 0.04853 0.01093 0.05922 1.17946 D39 -1.04536 0.00058 0.06722 0.00890 0.07645 -0.96891 D40 -3.08383 0.00065 0.07302 0.01030 0.08375 -3.00008 D41 -3.11843 0.00039 0.03898 0.01334 0.05139 -3.06704 D42 0.99914 0.00053 0.05767 0.01131 0.06863 1.06777 D43 -1.03932 0.00060 0.06347 0.01271 0.07593 -0.96340 Item Value Threshold Converged? Maximum Force 0.000703 0.000450 NO RMS Force 0.000278 0.000300 YES Maximum Displacement 0.102984 0.001800 NO RMS Displacement 0.026887 0.001200 NO Predicted change in Energy=-1.756979D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.252826 -0.906041 -0.151318 2 6 0 -1.950151 -0.811400 -0.432452 3 1 0 -3.749463 -1.871913 -0.072281 4 1 0 -1.334931 -1.689531 -0.612081 5 6 0 -3.447618 1.637721 -0.071596 6 1 0 -3.541946 1.974534 -1.125307 7 1 0 -3.963333 2.399703 0.535735 8 6 0 -4.146003 0.275265 0.092579 9 1 0 -5.011034 0.226340 -0.600185 10 1 0 -4.570700 0.192197 1.113942 11 6 0 -1.962393 1.574188 0.311190 12 1 0 -1.866600 1.324196 1.384613 13 1 0 -1.484584 2.560902 0.180073 14 6 0 -1.240405 0.507978 -0.527879 15 1 0 -0.187060 0.413473 -0.204495 16 1 0 -1.204128 0.823933 -1.591476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336022 0.000000 3 H 1.088946 2.119419 0.000000 4 H 2.122376 1.087141 2.480849 0.000000 5 C 2.552454 2.893237 3.522590 3.978212 0.000000 6 H 3.054498 3.282574 3.993379 4.308095 1.110247 7 H 3.450334 3.911710 4.319968 4.994779 1.102465 8 C 1.500911 2.505647 2.189702 3.501299 1.539799 9 H 2.138940 3.236363 2.504578 4.145411 2.171559 10 H 2.131619 3.204032 2.518353 4.121924 2.180907 11 C 2.833843 2.498837 3.900805 3.449348 1.535075 12 H 3.042147 2.805259 3.985326 3.654040 2.172202 13 H 3.905918 3.458954 4.984296 4.326209 2.183828 14 C 2.488189 1.501201 3.488097 2.201152 2.521171 15 H 3.338093 2.158881 4.234523 2.430300 3.485353 16 H 3.043687 2.138738 4.006778 2.700708 2.829405 6 7 8 9 10 6 H 0.000000 7 H 1.765615 0.000000 8 C 2.176154 2.177841 0.000000 9 H 2.343108 2.666739 1.109321 0.000000 10 H 3.041266 2.361420 1.109257 1.770110 0.000000 11 C 2.172277 2.176156 2.550126 3.455648 3.059016 12 H 3.086976 2.504715 2.822284 3.877134 2.943950 13 H 2.506109 2.509318 3.509266 4.300562 4.000874 14 C 2.793706 3.481987 2.980206 3.781824 3.726414 15 H 3.813144 4.330507 3.972479 4.843791 4.582962 16 H 2.646996 3.823780 3.433906 3.978984 4.364881 11 12 13 14 15 11 C 0.000000 12 H 1.106304 0.000000 13 H 1.104127 1.768133 0.000000 14 C 1.536916 2.171626 2.185250 0.000000 15 H 2.182888 2.485062 2.538289 1.105914 0.000000 16 H 2.181281 3.089698 2.496818 1.110126 1.768225 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 -0.552087 1.350821 -0.087499 2 6 0 0.776478 1.252040 0.013060 3 1 0 -1.041851 2.311966 -0.236283 4 1 0 1.423350 2.124696 -0.030556 5 6 0 -0.790921 -1.169219 0.240191 6 1 0 -0.732456 -1.346384 1.334651 7 1 0 -1.401268 -1.992455 -0.166242 8 6 0 -1.487449 0.178864 -0.021539 9 1 0 -2.239414 0.358027 0.774100 10 1 0 -2.057781 0.128090 -0.971589 11 6 0 0.621819 -1.214153 -0.358642 12 1 0 0.560706 -1.125745 -1.459714 13 1 0 1.100408 -2.187703 -0.153092 14 6 0 1.474625 -0.063801 0.199499 15 1 0 2.469532 -0.054289 -0.283321 16 1 0 1.663986 -0.223512 1.281633 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7057624 4.5406826 2.5474503 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 146.4378778877 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\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 1\pro1-PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999717 0.000824 -0.000111 -0.023757 Ang= 2.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.547639608169E-02 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 0.9997 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 -0.001202558 0.000033100 -0.000447209 2 6 0.001410397 0.000464391 -0.000532797 3 1 -0.000241461 -0.000102861 -0.000450810 4 1 0.000191269 -0.000076461 0.000028095 5 6 0.000613601 -0.000414276 -0.002684843 6 1 0.000406326 -0.000652053 0.001192123 7 1 -0.000583480 0.000663298 0.000879284 8 6 0.000536191 0.000503763 0.000689456 9 1 -0.000336934 -0.000251283 0.000225614 10 1 0.000171610 0.000193640 0.000470527 11 6 -0.000536898 -0.000065216 -0.000011108 12 1 0.000166309 -0.000003155 0.000655936 13 1 -0.000280750 -0.000061933 -0.000605478 14 6 -0.000413450 0.000138260 0.000155765 15 1 -0.000058981 -0.000226058 0.000547966 16 1 0.000158806 -0.000143157 -0.000112522 ------------------------------------------------------------------- Cartesian Forces: Max 0.002684843 RMS 0.000631346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001363752 RMS 0.000322109 Search for a local minimum. Step number 12 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 DE= -2.16D-04 DEPred=-1.76D-04 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 3.03D-01 DXNew= 4.5786D+00 9.1032D-01 Trust test= 1.23D+00 RLast= 3.03D-01 DXMaxT set to 2.72D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00111 0.00423 0.01344 0.01756 0.01942 Eigenvalues --- 0.02700 0.04055 0.05209 0.05307 0.06156 Eigenvalues --- 0.06364 0.06714 0.07022 0.08162 0.08882 Eigenvalues --- 0.09158 0.09565 0.10296 0.10780 0.12185 Eigenvalues --- 0.12663 0.15962 0.16064 0.18891 0.19518 Eigenvalues --- 0.22070 0.31349 0.33720 0.33942 0.36852 Eigenvalues --- 0.37011 0.37216 0.37230 0.37246 0.37393 Eigenvalues --- 0.37676 0.38601 0.42597 0.42733 0.44965 Eigenvalues --- 0.52596 0.74983 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-3.72115739D-05. EnCoef did 8 forward-backward iterations DidBck=F Rises=F En-DIIS coefs: 0.79745 0.10028 0.10227 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.08227745 RMS(Int)= 0.00356802 Iteration 2 RMS(Cart)= 0.00436778 RMS(Int)= 0.00085861 Iteration 3 RMS(Cart)= 0.00000521 RMS(Int)= 0.00085859 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00085859 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52472 0.00125 0.00089 -0.00177 -0.00047 2.52424 R2 2.05781 0.00017 0.00020 -0.00043 -0.00022 2.05759 R3 2.83631 0.00014 0.00031 -0.00078 -0.00068 2.83563 R4 2.05440 0.00017 -0.00063 0.00381 0.00318 2.05758 R5 2.83686 -0.00056 0.00027 0.00032 0.00125 2.83810 R6 2.09806 -0.00136 -0.00240 0.00937 0.00696 2.10502 R7 2.08336 0.00122 0.00153 -0.00741 -0.00588 2.07747 R8 2.90980 -0.00034 0.00047 -0.00510 -0.00531 2.90449 R9 2.90087 -0.00058 0.00013 -0.00315 -0.00325 2.89762 R10 2.09631 0.00013 0.00058 -0.00445 -0.00387 2.09244 R11 2.09619 0.00035 0.00010 0.00089 0.00099 2.09718 R12 2.09061 0.00065 0.00165 -0.00619 -0.00454 2.08608 R13 2.08650 -0.00010 -0.00083 0.00155 0.00072 2.08722 R14 2.90435 -0.00020 -0.00093 0.00538 0.00457 2.90892 R15 2.08987 0.00012 -0.00134 0.00550 0.00416 2.09404 R16 2.09784 0.00007 0.00149 -0.00591 -0.00441 2.09342 A1 2.12092 0.00014 -0.00025 0.00253 0.00351 2.12443 A2 2.16359 -0.00014 0.00048 -0.00355 -0.00552 2.15807 A3 1.99864 0.00000 -0.00025 0.00100 0.00197 2.00061 A4 2.12861 0.00027 0.00115 -0.00586 -0.00392 2.12469 A5 2.13722 -0.00032 -0.00303 0.01706 0.01245 2.14968 A6 2.01735 0.00005 0.00188 -0.01119 -0.00853 2.00882 A7 1.84774 0.00018 0.00267 -0.00750 -0.00543 1.84231 A8 1.90825 -0.00003 -0.00010 0.00746 0.00809 1.91634 A9 1.90860 0.00002 0.00113 0.00028 0.00243 1.91104 A10 1.91841 -0.00008 -0.00022 0.00671 0.00793 1.92635 A11 1.92179 -0.00017 -0.00061 0.01024 0.01081 1.93260 A12 1.95586 0.00008 -0.00259 -0.01662 -0.02276 1.93311 A13 1.99235 -0.00004 0.00085 -0.02231 -0.02517 1.96718 A14 1.90482 -0.00021 -0.00167 0.01794 0.01750 1.92232 A15 1.89497 0.00023 0.00079 -0.00476 -0.00292 1.89205 A16 1.90299 0.00009 0.00048 0.00213 0.00401 1.90700 A17 1.91568 -0.00005 -0.00070 0.00732 0.00725 1.92293 A18 1.84747 -0.00002 0.00019 0.00148 0.00116 1.84863 A19 1.91248 -0.00007 -0.00217 0.00896 0.00718 1.91966 A20 1.93061 -0.00015 0.00167 -0.00007 0.00241 1.93301 A21 1.92526 0.00019 -0.00133 -0.01096 -0.01425 1.91100 A22 1.85427 0.00016 0.00137 -0.00419 -0.00315 1.85112 A23 1.90951 0.00004 -0.00028 0.00417 0.00423 1.91375 A24 1.93033 -0.00017 0.00075 0.00262 0.00426 1.93459 A25 1.93147 0.00030 -0.00152 0.00833 0.00538 1.93686 A26 1.93544 -0.00010 0.00380 -0.01537 -0.01090 1.92454 A27 1.90339 -0.00027 -0.00488 0.01662 0.01195 1.91533 A28 1.92525 -0.00011 0.00158 -0.00512 -0.00304 1.92221 A29 1.91874 0.00001 -0.00014 0.00015 0.00028 1.91902 A30 1.84767 0.00016 0.00109 -0.00486 -0.00395 1.84372 D1 0.02004 -0.00014 -0.00608 0.02308 0.01675 0.03679 D2 -3.12666 0.00003 -0.00709 0.02677 0.01919 -3.10747 D3 -3.13208 -0.00033 -0.00825 0.02151 0.01301 -3.11907 D4 0.00441 -0.00015 -0.00926 0.02520 0.01544 0.01985 D5 0.04676 0.00049 0.00274 0.11732 0.11964 0.16640 D6 2.18080 0.00042 0.00270 0.11806 0.12023 2.30103 D7 -2.09634 0.00040 0.00246 0.12679 0.12940 -1.96694 D8 -3.10469 0.00032 0.00071 0.11587 0.11615 -2.98854 D9 -0.97065 0.00025 0.00066 0.11661 0.11673 -0.85392 D10 1.03539 0.00023 0.00042 0.12533 0.12591 1.16130 D11 0.44348 -0.00027 0.01236 -0.10949 -0.09723 0.34625 D12 2.58593 -0.00027 0.01598 -0.12089 -0.10492 2.48101 D13 -1.66929 -0.00030 0.01651 -0.12570 -0.10894 -1.77823 D14 -2.70291 -0.00011 0.01141 -0.10602 -0.09494 -2.79785 D15 -0.56046 -0.00011 0.01503 -0.11742 -0.10263 -0.66309 D16 1.46750 -0.00014 0.01556 -0.12223 -0.10665 1.36085 D17 1.57037 -0.00036 0.00005 -0.16953 -0.16964 1.40073 D18 -0.56468 -0.00013 0.00126 -0.17894 -0.17781 -0.74249 D19 -2.58104 -0.00012 0.00115 -0.18596 -0.18557 -2.76660 D20 -2.69163 -0.00020 0.00309 -0.17050 -0.16696 -2.85859 D21 1.45651 0.00003 0.00431 -0.17991 -0.17514 1.28137 D22 -0.55984 0.00004 0.00419 -0.18694 -0.18289 -0.74274 D23 -0.54867 -0.00042 0.00039 -0.16408 -0.16328 -0.71195 D24 -2.68372 -0.00019 0.00161 -0.17349 -0.17145 -2.85517 D25 1.58311 -0.00018 0.00149 -0.18051 -0.17921 1.40391 D26 3.05654 -0.00001 0.00703 0.08234 0.08989 -3.13676 D27 1.01791 -0.00007 0.00569 0.08210 0.08796 1.10587 D28 -1.12339 0.00011 0.00451 0.08632 0.09066 -1.03272 D29 1.03323 -0.00015 0.00349 0.08541 0.08884 1.12206 D30 -1.00540 -0.00021 0.00215 0.08517 0.08691 -0.91848 D31 3.13649 -0.00002 0.00097 0.08939 0.08962 -3.05708 D32 -1.10781 0.00002 0.00597 0.08101 0.08686 -1.02095 D33 3.13675 -0.00004 0.00463 0.08077 0.08494 -3.06150 D34 0.99545 0.00014 0.00345 0.08500 0.08764 1.08309 D35 -0.92558 0.00013 -0.01044 0.05673 0.04696 -0.87862 D36 -3.07395 0.00013 -0.01533 0.07408 0.05922 -3.01473 D37 1.17806 -0.00001 -0.01752 0.08292 0.06564 1.24370 D38 1.17946 0.00019 -0.01411 0.06360 0.04956 1.22902 D39 -0.96891 0.00019 -0.01900 0.08095 0.06182 -0.90709 D40 -3.00008 0.00006 -0.02120 0.08979 0.06823 -2.93184 D41 -3.06704 0.00031 -0.01216 0.06253 0.05077 -3.01628 D42 1.06777 0.00031 -0.01705 0.07988 0.06302 1.13079 D43 -0.96340 0.00017 -0.01925 0.08872 0.06944 -0.89396 Item Value Threshold Converged? Maximum Force 0.001364 0.000450 NO RMS Force 0.000322 0.000300 NO Maximum Displacement 0.319428 0.001800 NO RMS Displacement 0.082601 0.001200 NO Predicted change in Energy=-2.946172D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.265700 -0.899304 -0.182114 2 6 0 -1.968247 -0.795319 -0.482261 3 1 0 -3.769783 -1.863798 -0.147486 4 1 0 -1.367888 -1.666962 -0.737895 5 6 0 -3.449536 1.622047 -0.119807 6 1 0 -3.504489 1.864180 -1.205715 7 1 0 -3.985257 2.434863 0.390984 8 6 0 -4.139272 0.275025 0.148765 9 1 0 -5.081206 0.224904 -0.431151 10 1 0 -4.434674 0.202331 1.216037 11 6 0 -1.981581 1.578414 0.321082 12 1 0 -1.917430 1.334034 1.395683 13 1 0 -1.508230 2.569496 0.204300 14 6 0 -1.230776 0.512916 -0.497789 15 1 0 -0.204723 0.379905 -0.100993 16 1 0 -1.104384 0.858815 -1.542577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335771 0.000000 3 H 1.088829 2.121145 0.000000 4 H 2.121292 1.088826 2.481215 0.000000 5 C 2.528811 2.858189 3.500634 3.941176 0.000000 6 H 2.956623 3.155369 3.884333 4.153659 1.113931 7 H 3.458739 3.907040 4.337611 4.994993 1.099352 8 C 1.500553 2.501435 2.190628 3.498292 1.536989 9 H 2.149867 3.276275 2.482533 4.178754 2.170550 10 H 2.129537 3.156388 2.563233 4.088677 2.184163 11 C 2.835710 2.506022 3.907179 3.468504 1.533355 12 H 3.048782 2.839613 4.004836 3.722919 2.174169 13 H 3.907760 3.464817 4.989236 4.342234 2.184348 14 C 2.496985 1.501860 3.495432 2.197344 2.509171 15 H 3.318514 2.153261 4.212602 2.438905 3.474490 16 H 3.100505 2.146320 4.057494 2.663925 2.847198 6 7 8 9 10 6 H 0.000000 7 H 1.762459 0.000000 8 C 2.182425 2.178828 0.000000 9 H 2.402751 2.600178 1.107273 0.000000 10 H 3.080887 2.422166 1.109782 1.769673 0.000000 11 C 2.175320 2.180162 2.526686 3.464898 2.951645 12 H 3.093069 2.548951 2.759145 3.817979 2.765780 13 H 2.543749 2.487697 3.491427 4.320540 3.897583 14 C 2.738036 3.474329 2.988975 3.861762 3.646728 15 H 3.783112 4.330973 3.943863 4.890104 4.433800 16 H 2.623878 3.810776 3.523066 4.177586 4.373986 11 12 13 14 15 11 C 0.000000 12 H 1.103904 0.000000 13 H 1.104510 1.764427 0.000000 14 C 1.539332 2.175078 2.190760 0.000000 15 H 2.184445 2.466530 2.566446 1.108117 0.000000 16 H 2.181862 3.085490 2.478124 1.107792 1.765477 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 -0.643685 1.310409 -0.071492 2 6 0 0.687116 1.292931 0.042293 3 1 0 -1.196458 2.241713 -0.184020 4 1 0 1.272414 2.210869 0.061230 5 6 0 -0.704565 -1.190216 0.300067 6 1 0 -0.589686 -1.249741 1.406459 7 1 0 -1.265841 -2.090863 0.013049 8 6 0 -1.494250 0.074209 -0.074048 9 1 0 -2.343947 0.194599 0.625649 10 1 0 -1.943935 -0.039659 -1.082231 11 6 0 0.680179 -1.180840 -0.358396 12 1 0 0.575907 -1.116971 -1.455506 13 1 0 1.215808 -2.125518 -0.156828 14 6 0 1.485457 0.025938 0.156152 15 1 0 2.435281 0.118796 -0.406995 16 1 0 1.778945 -0.137804 1.211736 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7340439 4.5418905 2.5644117 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 146.5768850328 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\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 1\pro1-PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999476 0.004195 -0.002748 -0.031964 Ang= 3.71 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.578208783969E-02 A.U. after 13 cycles NFock= 12 Conv=0.20D-08 -V/T= 0.9997 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 -0.001986528 -0.000665139 -0.000785869 2 6 0.002771940 -0.000366127 -0.000977568 3 1 -0.000034440 -0.000096590 -0.000845785 4 1 -0.000048700 0.000172806 0.000434730 5 6 -0.000114796 0.000823420 -0.003171885 6 1 0.000163270 -0.001329751 0.002782356 7 1 -0.001109588 0.001500983 0.001892857 8 6 0.000296695 0.000452478 0.000491180 9 1 -0.000445942 -0.000859782 -0.000232820 10 1 -0.000048830 0.000716584 0.000336892 11 6 0.001167628 0.000486394 -0.002393313 12 1 0.000018311 -0.000315219 0.001468291 13 1 -0.000024784 -0.000495815 -0.000874652 14 6 0.000358232 0.000412483 0.002487667 15 1 -0.000570383 0.000010939 0.000286301 16 1 -0.000392085 -0.000447663 -0.000898381 ------------------------------------------------------------------- Cartesian Forces: Max 0.003171885 RMS 0.001144629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003009458 RMS 0.000650369 Search for a local minimum. Step number 13 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 DE= -3.06D-04 DEPred=-2.95D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 7.30D-01 DXNew= 4.5786D+00 2.1903D+00 Trust test= 1.04D+00 RLast= 7.30D-01 DXMaxT set to 2.72D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00129 0.00397 0.01353 0.01759 0.01933 Eigenvalues --- 0.02705 0.04082 0.05284 0.05407 0.06167 Eigenvalues --- 0.06370 0.06750 0.07150 0.08045 0.08767 Eigenvalues --- 0.08998 0.09613 0.10096 0.10849 0.12117 Eigenvalues --- 0.12524 0.15976 0.16064 0.18575 0.19290 Eigenvalues --- 0.22048 0.31323 0.33721 0.33959 0.36936 Eigenvalues --- 0.37046 0.37217 0.37231 0.37251 0.37429 Eigenvalues --- 0.37711 0.38609 0.42220 0.43287 0.45016 Eigenvalues --- 0.52111 0.74803 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-7.07801114D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.06843 -1.68091 1.66120 -1.76042 1.71170 Iteration 1 RMS(Cart)= 0.10727908 RMS(Int)= 0.02619454 Iteration 2 RMS(Cart)= 0.02498322 RMS(Int)= 0.00343385 Iteration 3 RMS(Cart)= 0.00049258 RMS(Int)= 0.00340076 Iteration 4 RMS(Cart)= 0.00000028 RMS(Int)= 0.00340076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52424 0.00220 0.00164 0.00050 0.00020 2.52444 R2 2.05759 0.00007 0.00000 -0.00034 -0.00034 2.05725 R3 2.83563 0.00129 -0.00053 0.00066 0.00086 2.83649 R4 2.05758 -0.00027 -0.00198 -0.00044 -0.00242 2.05516 R5 2.83810 -0.00026 -0.00234 -0.00043 -0.00567 2.83244 R6 2.10502 -0.00301 -0.01389 0.00227 -0.01162 2.09341 R7 2.07747 0.00253 0.01346 -0.00171 0.01176 2.08923 R8 2.90449 0.00045 0.00330 0.00102 0.00721 2.91170 R9 2.89762 0.00065 0.00180 0.00067 0.00419 2.90182 R10 2.09244 0.00054 0.00498 0.00046 0.00544 2.09788 R11 2.09718 0.00029 0.00000 -0.00082 -0.00082 2.09637 R12 2.08608 0.00150 0.00469 0.00126 0.00595 2.09203 R13 2.08722 -0.00036 0.00172 -0.00091 0.00080 2.08803 R14 2.90892 -0.00068 -0.00368 -0.00074 -0.00523 2.90368 R15 2.09404 -0.00043 0.00006 -0.00113 -0.00108 2.09296 R16 2.09342 0.00066 0.00118 0.00119 0.00237 2.09579 A1 2.12443 -0.00017 0.00116 -0.00084 -0.00403 2.12040 A2 2.15807 -0.00013 -0.00358 -0.00024 0.00491 2.16298 A3 2.00061 0.00030 0.00247 0.00108 -0.00081 1.99980 A4 2.12469 0.00030 0.00482 -0.00021 0.00211 2.12680 A5 2.14968 -0.00057 -0.01309 0.00086 -0.00721 2.14247 A6 2.00882 0.00027 0.00823 -0.00064 0.00509 2.01391 A7 1.84231 0.00040 0.00529 -0.00002 0.00784 1.85015 A8 1.91634 -0.00068 -0.00896 -0.00363 -0.01629 1.90005 A9 1.91104 -0.00006 0.00117 -0.00437 -0.00747 1.90357 A10 1.92635 0.00021 -0.01198 0.00310 -0.01472 1.91163 A11 1.93260 0.00004 -0.01949 0.00247 -0.02257 1.91003 A12 1.93311 0.00009 0.03271 0.00219 0.05052 1.98363 A13 1.96718 -0.00002 0.02288 -0.00155 0.03614 2.00332 A14 1.92232 -0.00044 -0.02607 0.00369 -0.02736 1.89495 A15 1.89205 0.00038 0.01269 -0.00262 0.00590 1.89795 A16 1.90700 0.00034 -0.00077 0.00155 -0.00432 1.90268 A17 1.92293 -0.00026 -0.00804 -0.00088 -0.01179 1.91115 A18 1.84863 -0.00001 -0.00300 -0.00013 -0.00126 1.84737 A19 1.91966 -0.00031 -0.00761 0.00094 -0.00818 1.91148 A20 1.93301 -0.00004 -0.00815 -0.00162 -0.01352 1.91949 A21 1.91100 0.00062 0.03073 -0.00002 0.03914 1.95014 A22 1.85112 0.00034 0.00315 0.00058 0.00530 1.85641 A23 1.91375 -0.00030 -0.00789 -0.00087 -0.01116 1.90259 A24 1.93459 -0.00035 -0.01136 0.00102 -0.01332 1.92127 A25 1.93686 0.00086 0.00149 0.00205 0.00711 1.94396 A26 1.92454 0.00002 0.00491 -0.00147 0.00108 1.92562 A27 1.91533 -0.00103 -0.00781 -0.00210 -0.00997 1.90536 A28 1.92221 -0.00038 -0.00597 0.00111 -0.00613 1.91608 A29 1.91902 0.00013 0.00329 -0.00110 0.00107 1.92009 A30 1.84372 0.00037 0.00470 0.00144 0.00671 1.85043 D1 0.03679 -0.00025 -0.01083 -0.01091 -0.02118 0.01562 D2 -3.10747 -0.00014 -0.01822 -0.00599 -0.02276 -3.13023 D3 -3.11907 -0.00062 0.00494 -0.01043 -0.00472 -3.12380 D4 0.01985 -0.00051 -0.00245 -0.00551 -0.00631 0.01354 D5 0.16640 0.00066 -0.18851 0.00729 -0.18052 -0.01412 D6 2.30103 0.00077 -0.19395 0.01089 -0.18136 2.11967 D7 -1.96694 0.00073 -0.20472 0.01126 -0.19430 -2.16124 D8 -2.98854 0.00031 -0.17375 0.00773 -0.16512 3.12952 D9 -0.85392 0.00042 -0.17919 0.01134 -0.16596 -1.01988 D10 1.16130 0.00038 -0.18996 0.01171 -0.17890 0.98240 D11 0.34625 -0.00021 0.09234 -0.00078 0.09190 0.43815 D12 2.48101 -0.00010 0.08898 0.00100 0.08971 2.57072 D13 -1.77823 -0.00024 0.09314 0.00067 0.09262 -1.68560 D14 -2.79785 -0.00010 0.08538 0.00384 0.09041 -2.70744 D15 -0.66309 0.00001 0.08202 0.00563 0.08821 -0.57488 D16 1.36085 -0.00013 0.08618 0.00529 0.09113 1.45199 D17 1.40073 -0.00024 0.28933 -0.00995 0.28009 1.68082 D18 -0.74249 0.00009 0.30808 -0.01475 0.29371 -0.44878 D19 -2.76660 0.00005 0.31648 -0.01499 0.30426 -2.46234 D20 -2.85859 -0.00003 0.28408 -0.01031 0.27191 -2.58668 D21 1.28137 0.00030 0.30283 -0.01510 0.28553 1.56690 D22 -0.74274 0.00026 0.31123 -0.01534 0.29608 -0.44666 D23 -0.71195 0.00022 0.27211 -0.00351 0.26746 -0.44449 D24 -2.85517 0.00055 0.29086 -0.00831 0.28108 -2.57410 D25 1.40391 0.00051 0.29926 -0.00855 0.29162 1.69553 D26 -3.13676 0.00028 -0.20739 0.00368 -0.20591 2.94051 D27 1.10587 0.00007 -0.20218 0.00338 -0.19952 0.90636 D28 -1.03272 0.00011 -0.20329 0.00318 -0.20004 -1.23277 D29 1.12206 -0.00020 -0.20340 0.00487 -0.19832 0.92375 D30 -0.91848 -0.00041 -0.19819 0.00456 -0.19193 -1.11041 D31 -3.05708 -0.00037 -0.19931 0.00437 -0.19245 3.03366 D32 -1.02095 -0.00055 -0.19544 -0.00231 -0.19837 -1.21932 D33 -3.06150 -0.00076 -0.19022 -0.00262 -0.19198 3.02971 D34 1.08309 -0.00072 -0.19134 -0.00282 -0.19250 0.89059 D35 -0.87862 0.00057 0.00454 0.00560 0.00697 -0.87165 D36 -3.01473 0.00023 0.00160 0.00532 0.00502 -3.00971 D37 1.24370 -0.00008 -0.00247 0.00357 -0.00017 1.24353 D38 1.22902 0.00040 0.00890 0.00620 0.01441 1.24343 D39 -0.90709 0.00005 0.00596 0.00591 0.01246 -0.89464 D40 -2.93184 -0.00025 0.00189 0.00417 0.00727 -2.92458 D41 -3.01628 0.00043 0.00168 0.00698 0.00653 -3.00975 D42 1.13079 0.00009 -0.00126 0.00669 0.00458 1.13537 D43 -0.89396 -0.00022 -0.00533 0.00495 -0.00061 -0.89457 Item Value Threshold Converged? Maximum Force 0.003009 0.000450 NO RMS Force 0.000650 0.000300 NO Maximum Displacement 0.486118 0.001800 NO RMS Displacement 0.123726 0.001200 NO Predicted change in Energy=-9.943674D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.253933 -0.913237 -0.146065 2 6 0 -1.949963 -0.818057 -0.420224 3 1 0 -3.748503 -1.879494 -0.062964 4 1 0 -1.332459 -1.697889 -0.585566 5 6 0 -3.454824 1.638729 -0.031728 6 1 0 -3.596862 2.039416 -1.054694 7 1 0 -3.949559 2.356497 0.648226 8 6 0 -4.153488 0.269079 0.068305 9 1 0 -4.975866 0.227287 -0.676266 10 1 0 -4.638658 0.172492 1.061248 11 6 0 -1.952743 1.588589 0.283280 12 1 0 -1.807582 1.390156 1.362688 13 1 0 -1.491934 2.572660 0.082926 14 6 0 -1.237575 0.496357 -0.527020 15 1 0 -0.190908 0.396148 -0.179014 16 1 0 -1.178318 0.792812 -1.594066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335875 0.000000 3 H 1.088650 2.118733 0.000000 4 H 2.121533 1.087545 2.478581 0.000000 5 C 2.562413 2.907117 3.530597 3.993018 0.000000 6 H 3.108274 3.358568 4.045291 4.394890 1.107784 7 H 3.435979 3.900995 4.299981 4.980914 1.105573 8 C 1.501007 2.505203 2.190345 3.500673 1.540804 9 H 2.132360 3.211602 2.514177 4.121765 2.172824 10 H 2.133980 3.225682 2.503372 4.140201 2.178511 11 C 2.852467 2.507363 3.920745 3.455515 1.535575 12 H 3.110287 2.841698 4.060821 3.682046 2.172462 13 H 3.912615 3.458310 4.993503 4.325495 2.176766 14 C 2.489535 1.498861 3.487804 2.197077 2.542936 15 H 3.331321 2.150988 4.224748 2.419383 3.495546 16 H 3.052129 2.137344 4.011402 2.691547 2.887725 6 7 8 9 10 6 H 0.000000 7 H 1.767732 0.000000 8 C 2.169113 2.176054 0.000000 9 H 2.308391 2.709450 1.110152 0.000000 10 H 3.007982 2.327085 1.109349 1.770781 0.000000 11 C 2.167152 2.170286 2.574995 3.451542 3.134438 12 H 3.076817 2.456081 2.904396 3.943047 3.096540 13 H 2.451378 2.531049 3.520024 4.267895 4.076738 14 C 2.868050 3.492304 2.984730 3.750932 3.767605 15 H 3.881709 4.319114 3.972323 4.813688 4.622850 16 H 2.773860 3.892655 3.448102 3.947600 4.405615 11 12 13 14 15 11 C 0.000000 12 H 1.107054 0.000000 13 H 1.104936 1.770802 0.000000 14 C 1.536562 2.166745 2.178938 0.000000 15 H 2.177083 2.445103 2.549213 1.107547 0.000000 16 H 2.181152 3.081427 2.465465 1.109046 1.770506 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 -0.567747 1.349559 -0.093687 2 6 0 0.761829 1.263429 0.003108 3 1 0 -1.065979 2.305169 -0.247740 4 1 0 1.399604 2.142528 -0.053298 5 6 0 -0.791367 -1.186009 0.201013 6 1 0 -0.785490 -1.429323 1.281730 7 1 0 -1.381450 -1.983038 -0.287699 8 6 0 -1.492681 0.171085 -0.000310 9 1 0 -2.198770 0.341418 0.839251 10 1 0 -2.115844 0.133461 -0.917320 11 6 0 0.649631 -1.219373 -0.328518 12 1 0 0.638033 -1.184404 -1.434959 13 1 0 1.131332 -2.174639 -0.052268 14 6 0 1.477881 -0.038388 0.200916 15 1 0 2.463639 -0.015861 -0.303500 16 1 0 1.689648 -0.177128 1.280679 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6816368 4.5258623 2.5205352 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 146.2298881980 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\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 1\pro1-PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999634 -0.003870 0.004210 0.026450 Ang= -3.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.503729313542E-02 A.U. after 12 cycles NFock= 11 Conv=0.44D-08 -V/T= 0.9998 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 -0.000801352 0.001376027 -0.000707922 2 6 0.000543006 -0.000332746 -0.000216296 3 1 -0.000357769 -0.000138187 -0.000155600 4 1 0.000135336 -0.000203554 0.000078842 5 6 0.000556808 -0.000495333 -0.002630244 6 1 0.000408521 -0.000052363 -0.000046098 7 1 -0.000195719 0.000044078 -0.000061203 8 6 0.001615653 0.000054463 0.001599068 9 1 -0.000338536 0.000160174 0.000414567 10 1 0.000263730 -0.000145949 0.000341120 11 6 -0.001072311 -0.001298190 0.001174477 12 1 -0.000250553 0.000031385 0.000407486 13 1 -0.000159614 0.000050208 0.000001434 14 6 -0.000249094 0.000831885 0.000380500 15 1 0.000007070 0.000178950 -0.000077540 16 1 -0.000105177 -0.000060849 -0.000502589 ------------------------------------------------------------------- Cartesian Forces: Max 0.002630244 RMS 0.000688931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001178256 RMS 0.000341492 Search for a local minimum. Step number 14 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 DE= 7.45D-04 DEPred=-9.94D-04 R=-7.49D-01 Trust test=-7.49D-01 RLast= 1.16D+00 DXMaxT set to 1.36D+00 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00125 0.00366 0.01352 0.01633 0.01851 Eigenvalues --- 0.02709 0.04021 0.05110 0.05196 0.06125 Eigenvalues --- 0.06333 0.06675 0.06770 0.08373 0.09084 Eigenvalues --- 0.09380 0.09650 0.10389 0.10816 0.12288 Eigenvalues --- 0.12770 0.15972 0.16068 0.19349 0.19938 Eigenvalues --- 0.22082 0.31439 0.33723 0.33953 0.36871 Eigenvalues --- 0.36975 0.37214 0.37228 0.37251 0.37372 Eigenvalues --- 0.37663 0.38508 0.41055 0.42969 0.44944 Eigenvalues --- 0.52391 0.74249 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-6.78492625D-05. EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.16885 0.60701 0.00000 0.00378 0.22036 Iteration 1 RMS(Cart)= 0.10137087 RMS(Int)= 0.01985875 Iteration 2 RMS(Cart)= 0.02017247 RMS(Int)= 0.00053599 Iteration 3 RMS(Cart)= 0.00030484 RMS(Int)= 0.00045521 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00045521 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52444 0.00030 0.00122 -0.00054 0.00067 2.52510 R2 2.05725 0.00027 0.00063 -0.00054 0.00008 2.05733 R3 2.83649 -0.00107 -0.00022 0.00101 0.00036 2.83686 R4 2.05516 0.00023 0.00043 0.00176 0.00219 2.05735 R5 2.83244 -0.00001 0.00463 -0.00091 0.00414 2.83658 R6 2.09341 -0.00003 0.00380 0.00115 0.00495 2.09836 R7 2.08923 0.00008 -0.00561 0.00008 -0.00554 2.08370 R8 2.91170 -0.00107 -0.00398 -0.00197 -0.00640 2.90530 R9 2.90182 -0.00118 -0.00261 -0.00016 -0.00266 2.89915 R10 2.09788 -0.00003 -0.00272 -0.00134 -0.00406 2.09383 R11 2.09637 0.00020 0.00071 0.00045 0.00116 2.09752 R12 2.09203 0.00036 -0.00133 -0.00099 -0.00233 2.08970 R13 2.08803 -0.00002 -0.00201 0.00082 -0.00120 2.08683 R14 2.90368 -0.00037 0.00185 0.00163 0.00382 2.90751 R15 2.09296 -0.00003 -0.00183 0.00314 0.00131 2.09427 R16 2.09579 0.00046 0.00108 -0.00218 -0.00110 2.09469 A1 2.12040 0.00015 0.00228 -0.00082 0.00231 2.12271 A2 2.16298 0.00015 -0.00220 -0.00037 -0.00423 2.15875 A3 1.99980 -0.00030 -0.00016 0.00119 0.00187 2.00167 A4 2.12680 0.00030 0.00072 -0.00388 -0.00276 2.12404 A5 2.14247 -0.00065 -0.00107 0.01011 0.00822 2.15069 A6 2.01391 0.00035 0.00035 -0.00625 -0.00550 2.00841 A7 1.85015 -0.00001 -0.00095 -0.00155 -0.00273 1.84742 A8 1.90005 0.00045 0.01121 -0.00117 0.01035 1.91040 A9 1.90357 0.00020 0.00722 -0.00082 0.00688 1.91045 A10 1.91163 -0.00018 0.00937 0.00162 0.01168 1.92330 A11 1.91003 -0.00013 0.01420 0.00210 0.01680 1.92683 A12 1.98363 -0.00030 -0.03874 -0.00030 -0.04066 1.94297 A13 2.00332 0.00028 -0.02219 -0.00598 -0.03046 1.97287 A14 1.89495 -0.00016 0.01522 0.00513 0.02104 1.91599 A15 1.89795 0.00003 -0.00270 -0.00084 -0.00281 1.89514 A16 1.90268 -0.00027 0.00354 0.00140 0.00577 1.90844 A17 1.91115 0.00010 0.00674 0.00104 0.00824 1.91939 A18 1.84737 -0.00001 0.00106 -0.00031 0.00045 1.84782 A19 1.91148 -0.00005 0.00167 0.00374 0.00549 1.91697 A20 1.91949 -0.00030 0.01263 -0.00405 0.00863 1.92812 A21 1.95014 0.00009 -0.02968 0.00472 -0.02520 1.92495 A22 1.85641 0.00004 -0.00142 -0.00101 -0.00244 1.85398 A23 1.90259 0.00038 0.00739 0.00013 0.00756 1.91015 A24 1.92127 -0.00016 0.01068 -0.00374 0.00712 1.92839 A25 1.94396 -0.00004 -0.00869 0.01104 0.00223 1.94620 A26 1.92562 0.00000 0.00691 -0.01067 -0.00369 1.92193 A27 1.90536 -0.00001 -0.00169 0.00508 0.00346 1.90882 A28 1.91608 0.00004 0.00739 -0.00586 0.00160 1.91768 A29 1.92009 0.00001 -0.00102 0.00071 -0.00010 1.91999 A30 1.85043 0.00000 -0.00285 -0.00087 -0.00381 1.84663 D1 0.01562 -0.00006 0.00398 0.00775 0.01160 0.02721 D2 -3.13023 0.00015 0.00381 0.00210 0.00563 -3.12460 D3 -3.12380 -0.00020 -0.01114 0.00839 -0.00280 -3.12660 D4 0.01354 0.00001 -0.01131 0.00274 -0.00877 0.00477 D5 -0.01412 0.00051 0.12257 0.06594 0.18817 0.17405 D6 2.11967 0.00023 0.12305 0.06753 0.19023 2.30989 D7 -2.16124 0.00016 0.13098 0.06944 0.20050 -1.96074 D8 3.12952 0.00038 0.10841 0.06654 0.17467 -2.97900 D9 -1.01988 0.00010 0.10889 0.06814 0.17673 -0.84315 D10 0.98240 0.00003 0.11682 0.07004 0.18700 1.16940 D11 0.43815 -0.00024 -0.03591 -0.06220 -0.09813 0.34002 D12 2.57072 -0.00021 -0.02763 -0.06953 -0.09713 2.47358 D13 -1.68560 -0.00022 -0.02831 -0.07369 -0.10182 -1.78743 D14 -2.70744 -0.00004 -0.03607 -0.06751 -0.10373 -2.81117 D15 -0.57488 -0.00001 -0.02779 -0.07484 -0.10273 -0.67761 D16 1.45199 -0.00002 -0.02847 -0.07900 -0.10742 1.34457 D17 1.68082 -0.00048 -0.18641 -0.07148 -0.25801 1.42281 D18 -0.44878 -0.00026 -0.19340 -0.07507 -0.26846 -0.71724 D19 -2.46234 -0.00016 -0.20043 -0.07606 -0.27685 -2.73919 D20 -2.58668 -0.00034 -0.17589 -0.07308 -0.24885 -2.83554 D21 1.56690 -0.00012 -0.18287 -0.07668 -0.25931 1.30759 D22 -0.44666 -0.00002 -0.18991 -0.07767 -0.26770 -0.71436 D23 -0.44449 -0.00086 -0.17775 -0.06937 -0.24709 -0.69158 D24 -2.57410 -0.00064 -0.18473 -0.07296 -0.25754 -2.83164 D25 1.69553 -0.00054 -0.19176 -0.07395 -0.26593 1.42960 D26 2.94051 -0.00021 0.15371 0.00966 0.16356 3.10407 D27 0.90636 -0.00006 0.14706 0.01104 0.15822 1.06457 D28 -1.23277 0.00029 0.14509 0.01543 0.16039 -1.07238 D29 0.92375 -0.00024 0.14270 0.01081 0.15344 1.07719 D30 -1.11041 -0.00009 0.13605 0.01219 0.14810 -0.96231 D31 3.03366 0.00026 0.13408 0.01658 0.15027 -3.09926 D32 -1.21932 0.00030 0.14732 0.00736 0.15458 -1.06475 D33 3.02971 0.00046 0.14066 0.00874 0.14923 -3.10424 D34 0.89059 0.00081 0.13869 0.01313 0.15140 1.04199 D35 -0.87165 -0.00038 -0.02902 0.05388 0.02507 -0.84657 D36 -3.00971 -0.00038 -0.03703 0.06401 0.02713 -2.98258 D37 1.24353 -0.00041 -0.03733 0.06808 0.03087 1.27440 D38 1.24343 -0.00012 -0.04092 0.06170 0.02081 1.26424 D39 -0.89464 -0.00013 -0.04893 0.07183 0.02287 -0.87177 D40 -2.92458 -0.00015 -0.04923 0.07590 0.02661 -2.89797 D41 -3.00975 0.00005 -0.03210 0.05844 0.02638 -2.98337 D42 1.13537 0.00005 -0.04011 0.06858 0.02844 1.16381 D43 -0.89457 0.00002 -0.04041 0.07265 0.03218 -0.86239 Item Value Threshold Converged? Maximum Force 0.001178 0.000450 NO RMS Force 0.000341 0.000300 NO Maximum Displacement 0.445458 0.001800 NO RMS Displacement 0.114397 0.001200 NO Predicted change in Energy=-6.776837D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.267795 -0.901686 -0.191663 2 6 0 -1.966687 -0.799544 -0.478350 3 1 0 -3.774936 -1.864918 -0.175913 4 1 0 -1.366631 -1.671784 -0.732124 5 6 0 -3.454591 1.624488 -0.107176 6 1 0 -3.529664 1.881688 -1.184769 7 1 0 -3.984991 2.427086 0.431653 8 6 0 -4.140768 0.272106 0.145574 9 1 0 -5.079706 0.221702 -0.440540 10 1 0 -4.443181 0.193594 1.210654 11 6 0 -1.978062 1.587072 0.307708 12 1 0 -1.897521 1.369412 1.388901 13 1 0 -1.509097 2.575293 0.156135 14 6 0 -1.227015 0.506566 -0.489589 15 1 0 -0.208519 0.371444 -0.074129 16 1 0 -1.084012 0.839028 -1.537306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336228 0.000000 3 H 1.088694 2.120437 0.000000 4 H 2.121220 1.088702 2.479234 0.000000 5 C 2.534480 2.868372 3.504754 3.951651 0.000000 6 H 2.966818 3.182912 3.887802 4.184586 1.110403 7 H 3.461736 3.913157 4.339880 5.001092 1.102644 8 C 1.501199 2.502867 2.191816 3.499271 1.537419 9 H 2.146384 3.276471 2.475164 4.178186 2.172542 10 H 2.132525 3.157860 2.570329 4.088910 2.182074 11 C 2.847227 2.512757 3.921592 3.474945 1.534167 12 H 3.087672 2.862827 4.053914 3.745592 2.174345 13 H 3.911951 3.464315 4.995974 4.341309 2.181355 14 C 2.497342 1.501054 3.494887 2.196252 2.521525 15 H 3.315696 2.150758 4.210820 2.439050 3.479683 16 H 3.099960 2.141360 4.050406 2.651861 2.877823 6 7 8 9 10 6 H 0.000000 7 H 1.765672 0.000000 8 C 2.175779 2.179460 0.000000 9 H 2.389992 2.612057 1.108005 0.000000 10 H 3.069565 2.409413 1.109961 1.769857 0.000000 11 C 2.172960 2.179163 2.536281 3.470491 2.972189 12 H 3.090323 2.528345 2.789641 3.845828 2.809752 13 H 2.522261 2.495581 3.497209 4.317946 3.923436 14 C 2.770637 3.484755 2.991381 3.863520 3.651371 15 H 3.813707 4.329343 3.939634 4.887243 4.428844 16 H 2.681909 3.848948 3.535144 4.189219 4.387697 11 12 13 14 15 11 C 0.000000 12 H 1.105821 0.000000 13 H 1.104302 1.767692 0.000000 14 C 1.538586 2.173202 2.185443 0.000000 15 H 2.180557 2.447268 2.569333 1.108241 0.000000 16 H 2.182423 3.083146 2.462327 1.108463 1.768052 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 -0.636134 1.317622 -0.066561 2 6 0 0.695823 1.291707 0.036993 3 1 0 -1.183047 2.253989 -0.163300 4 1 0 1.286188 2.206285 0.053975 5 6 0 -0.719514 -1.190394 0.289098 6 1 0 -0.628484 -1.265197 1.393232 7 1 0 -1.284794 -2.082575 -0.027595 8 6 0 -1.494721 0.086221 -0.075548 9 1 0 -2.341755 0.214605 0.627107 10 1 0 -1.949189 -0.020791 -1.082534 11 6 0 0.679551 -1.192493 -0.340410 12 1 0 0.595188 -1.157154 -1.442442 13 1 0 1.209213 -2.131558 -0.101456 14 6 0 1.487396 0.021404 0.150597 15 1 0 2.429110 0.106078 -0.427506 16 1 0 1.793165 -0.128089 1.205513 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7184247 4.5359564 2.5488555 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 146.4586898693 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\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 1\pro1-PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999712 0.004726 -0.003132 -0.023309 Ang= 2.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.600827114064E-02 A.U. after 13 cycles NFock= 12 Conv=0.28D-08 -V/T= 0.9997 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 -0.001170228 0.000225137 -0.000471459 2 6 0.001347076 -0.000190796 -0.000796711 3 1 -0.000120390 -0.000056955 -0.000449618 4 1 -0.000010227 0.000103298 0.000351992 5 6 0.000041606 0.000413360 -0.002091410 6 1 0.000281097 -0.000575859 0.001220265 7 1 -0.000449126 0.000475417 0.000930474 8 6 0.000563927 0.000007317 0.000678342 9 1 -0.000299202 -0.000365799 -0.000040061 10 1 0.000172966 0.000273752 0.000208791 11 6 0.000313439 -0.000362110 -0.000983697 12 1 -0.000152440 -0.000060366 0.000635577 13 1 0.000015052 -0.000146910 -0.000463378 14 6 0.000094550 0.000361636 0.001845318 15 1 -0.000321965 0.000105476 0.000043025 16 1 -0.000306135 -0.000206598 -0.000617449 ------------------------------------------------------------------- Cartesian Forces: Max 0.002091410 RMS 0.000636031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001336599 RMS 0.000305328 Search for a local minimum. Step number 15 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 DE= -9.71D-04 DEPred=-6.78D-04 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 1.05D+00 DXNew= 2.2893D+00 3.1626D+00 Trust test= 1.43D+00 RLast= 1.05D+00 DXMaxT set to 2.29D+00 ITU= 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00075 0.00326 0.01226 0.01361 0.01808 Eigenvalues --- 0.02677 0.04060 0.05031 0.05253 0.06132 Eigenvalues --- 0.06307 0.06526 0.06739 0.08131 0.08866 Eigenvalues --- 0.09068 0.09590 0.10085 0.10152 0.12174 Eigenvalues --- 0.12553 0.15965 0.16067 0.18731 0.19287 Eigenvalues --- 0.21943 0.31381 0.33701 0.33909 0.35011 Eigenvalues --- 0.36962 0.37214 0.37223 0.37243 0.37331 Eigenvalues --- 0.37487 0.38230 0.39392 0.42671 0.45074 Eigenvalues --- 0.51684 0.72918 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-2.99754819D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.56197 0.98725 0.13943 -2.67249 0.98383 Iteration 1 RMS(Cart)= 0.03803766 RMS(Int)= 0.00081785 Iteration 2 RMS(Cart)= 0.00091067 RMS(Int)= 0.00043978 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00043978 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52510 0.00100 0.00281 -0.00156 0.00063 2.52574 R2 2.05733 0.00010 -0.00020 -0.00007 -0.00027 2.05706 R3 2.83686 0.00009 0.00187 -0.00213 -0.00025 2.83660 R4 2.05735 -0.00017 0.00062 -0.00055 0.00007 2.05742 R5 2.83658 -0.00024 -0.00259 0.00246 -0.00082 2.83576 R6 2.09836 -0.00134 -0.00753 0.00012 -0.00740 2.09095 R7 2.08370 0.00102 0.00726 -0.00151 0.00575 2.08944 R8 2.90530 0.00003 -0.00052 0.00006 0.00013 2.90543 R9 2.89915 -0.00013 0.00012 0.00060 0.00145 2.90060 R10 2.09383 0.00029 0.00105 -0.00043 0.00062 2.09445 R11 2.09752 0.00013 0.00091 -0.00037 0.00054 2.09807 R12 2.08970 0.00062 0.00471 -0.00123 0.00348 2.09318 R13 2.08683 -0.00006 -0.00102 0.00081 -0.00021 2.08662 R14 2.90751 -0.00075 -0.00067 -0.00126 -0.00205 2.90546 R15 2.09427 -0.00029 0.00104 -0.00048 0.00056 2.09483 R16 2.09469 0.00048 0.00096 0.00115 0.00211 2.09681 A1 2.12271 -0.00002 -0.00023 0.00032 0.00003 2.12274 A2 2.15875 -0.00004 -0.00232 0.00009 -0.00200 2.15675 A3 2.00167 0.00005 0.00244 -0.00045 0.00193 2.00359 A4 2.12404 0.00022 -0.00083 -0.00056 -0.00113 2.12291 A5 2.15069 -0.00042 0.00401 -0.00036 0.00313 2.15382 A6 2.00841 0.00020 -0.00323 0.00096 -0.00202 2.00640 A7 1.84742 0.00021 0.00802 0.00034 0.00884 1.85626 A8 1.91040 -0.00013 -0.00438 0.00306 -0.00194 1.90846 A9 1.91045 0.00001 0.00041 0.00221 0.00225 1.91270 A10 1.92330 0.00005 0.00003 -0.00245 -0.00316 1.92015 A11 1.92683 -0.00004 -0.00350 -0.00145 -0.00587 1.92095 A12 1.94297 -0.00009 -0.00033 -0.00152 0.00030 1.94327 A13 1.97287 0.00001 -0.00537 0.00079 -0.00313 1.96974 A14 1.91599 -0.00024 -0.00102 0.00048 -0.00125 1.91475 A15 1.89514 0.00017 0.00330 -0.00162 0.00147 1.89661 A16 1.90844 0.00009 0.00421 0.00084 0.00467 1.91312 A17 1.91939 -0.00006 -0.00169 -0.00041 -0.00251 1.91688 A18 1.84782 0.00003 0.00093 -0.00015 0.00096 1.84878 A19 1.91697 -0.00021 -0.00283 -0.00199 -0.00502 1.91196 A20 1.92812 -0.00008 -0.00428 0.00120 -0.00374 1.92438 A21 1.92495 0.00033 0.01075 0.00159 0.01378 1.93872 A22 1.85398 0.00019 0.00467 -0.00132 0.00363 1.85760 A23 1.91015 -0.00003 -0.00432 0.00159 -0.00302 1.90713 A24 1.92839 -0.00020 -0.00453 -0.00119 -0.00618 1.92222 A25 1.94620 0.00043 0.01343 0.00178 0.01513 1.96133 A26 1.92193 0.00004 -0.00573 0.00346 -0.00243 1.91951 A27 1.90882 -0.00053 -0.00820 -0.00268 -0.01058 1.89824 A28 1.91768 -0.00016 -0.00538 0.00046 -0.00475 1.91294 A29 1.91999 0.00001 0.00097 -0.00226 -0.00105 1.91895 A30 1.84663 0.00020 0.00395 -0.00092 0.00288 1.84951 D1 0.02721 -0.00016 -0.01301 -0.00350 -0.01664 0.01058 D2 -3.12460 0.00002 -0.02042 0.00158 -0.01893 3.13966 D3 -3.12660 -0.00039 -0.01299 -0.00749 -0.02054 3.13604 D4 0.00477 -0.00020 -0.02040 -0.00241 -0.02283 -0.01806 D5 0.17405 0.00048 0.05852 0.00901 0.06738 0.24143 D6 2.30989 0.00043 0.05931 0.01099 0.07032 2.38022 D7 -1.96074 0.00043 0.06168 0.01017 0.07161 -1.88913 D8 -2.97900 0.00027 0.05853 0.00528 0.06371 -2.91529 D9 -0.84315 0.00022 0.05932 0.00726 0.06665 -0.77650 D10 1.16940 0.00022 0.06170 0.00644 0.06794 1.23734 D11 0.34002 -0.00023 -0.04013 -0.00583 -0.04617 0.29385 D12 2.47358 -0.00012 -0.04173 -0.00162 -0.04356 2.43002 D13 -1.78743 -0.00016 -0.04525 -0.00232 -0.04751 -1.83493 D14 -2.81117 -0.00006 -0.04710 -0.00106 -0.04832 -2.85949 D15 -0.67761 0.00006 -0.04870 0.00315 -0.04571 -0.72332 D16 1.34457 0.00001 -0.05222 0.00245 -0.04965 1.29491 D17 1.42281 -0.00027 -0.03581 -0.00233 -0.03825 1.38456 D18 -0.71724 -0.00004 -0.03385 -0.00411 -0.03789 -0.75513 D19 -2.73919 -0.00009 -0.03646 -0.00417 -0.04030 -2.77950 D20 -2.83554 -0.00007 -0.02847 -0.00154 -0.03049 -2.86603 D21 1.30759 0.00017 -0.02651 -0.00332 -0.03013 1.27746 D22 -0.71436 0.00012 -0.02911 -0.00338 -0.03255 -0.74691 D23 -0.69158 -0.00014 -0.03319 -0.00617 -0.03997 -0.73155 D24 -2.83164 0.00009 -0.03124 -0.00794 -0.03961 -2.87124 D25 1.42960 0.00004 -0.03384 -0.00800 -0.04202 1.38757 D26 3.10407 0.00003 -0.01767 -0.00791 -0.02593 3.07815 D27 1.06457 -0.00003 -0.01919 -0.00581 -0.02515 1.03943 D28 -1.07238 0.00006 -0.01770 -0.00620 -0.02413 -1.09651 D29 1.07719 -0.00022 -0.02584 -0.00879 -0.03457 1.04262 D30 -0.96231 -0.00027 -0.02737 -0.00670 -0.03379 -0.99610 D31 -3.09926 -0.00018 -0.02587 -0.00708 -0.03278 -3.13203 D32 -1.06475 -0.00019 -0.02301 -0.00358 -0.02666 -1.09140 D33 -3.10424 -0.00024 -0.02453 -0.00148 -0.02588 -3.13012 D34 1.04199 -0.00015 -0.02303 -0.00187 -0.02486 1.01713 D35 -0.84657 0.00023 0.05880 0.00704 0.06544 -0.78113 D36 -2.98258 0.00000 0.06066 0.00112 0.06157 -2.92101 D37 1.27440 -0.00015 0.05839 0.00328 0.06144 1.33584 D38 1.26424 0.00016 0.05945 0.00660 0.06600 1.33024 D39 -0.87177 -0.00007 0.06132 0.00068 0.06213 -0.80964 D40 -2.89797 -0.00022 0.05904 0.00284 0.06200 -2.83597 D41 -2.98337 0.00025 0.06011 0.00526 0.06505 -2.91832 D42 1.16381 0.00002 0.06197 -0.00067 0.06117 1.22498 D43 -0.86239 -0.00013 0.05970 0.00150 0.06104 -0.80135 Item Value Threshold Converged? Maximum Force 0.001337 0.000450 NO RMS Force 0.000305 0.000300 NO Maximum Displacement 0.142745 0.001800 NO RMS Displacement 0.038009 0.001200 NO Predicted change in Energy=-1.042472D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.276180 -0.900245 -0.221180 2 6 0 -1.971087 -0.799578 -0.491357 3 1 0 -3.793125 -1.857738 -0.251451 4 1 0 -1.375187 -1.669665 -0.761915 5 6 0 -3.462578 1.622307 -0.111554 6 1 0 -3.551022 1.864687 -1.187536 7 1 0 -3.991884 2.425844 0.433153 8 6 0 -4.136948 0.268080 0.162607 9 1 0 -5.101567 0.216054 -0.380726 10 1 0 -4.389516 0.184496 1.240510 11 6 0 -1.981538 1.600463 0.291009 12 1 0 -1.896341 1.422693 1.380989 13 1 0 -1.518249 2.583958 0.097767 14 6 0 -1.219468 0.498948 -0.463860 15 1 0 -0.223809 0.350530 0.000354 16 1 0 -1.024677 0.820711 -1.507745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336562 0.000000 3 H 1.088551 2.120633 0.000000 4 H 2.120890 1.088737 2.478381 0.000000 5 C 2.531805 2.869552 3.498507 3.951867 0.000000 6 H 2.941808 3.174771 3.845948 4.172176 1.106484 7 H 3.464571 3.916847 4.342495 5.004846 1.105686 8 C 1.501066 2.501704 2.192889 3.498131 1.537488 9 H 2.145604 3.292971 2.455473 4.193704 2.176300 10 H 2.133710 3.133140 2.598529 4.066178 2.180503 11 C 2.862163 2.524362 3.941481 3.488560 1.534932 12 H 3.141169 2.906847 4.126001 3.798199 2.172701 13 H 3.915574 3.464166 5.002568 4.341984 2.179221 14 C 2.499340 1.500619 3.496113 2.194531 2.533299 15 H 3.306128 2.148838 4.204744 2.447021 3.481317 16 H 3.112267 2.134028 4.051750 2.623184 2.921518 6 7 8 9 10 6 H 0.000000 7 H 1.770845 0.000000 8 C 2.171485 2.179491 0.000000 9 H 2.402732 2.603260 1.108335 0.000000 10 H 3.069450 2.415280 1.110249 1.770994 0.000000 11 C 2.172370 2.177831 2.537228 3.478850 2.950402 12 H 3.087175 2.509184 2.799627 3.851375 2.787255 13 H 2.510283 2.501270 3.496438 4.321584 3.912474 14 C 2.797337 3.493401 2.992901 3.893281 3.612889 15 H 3.843709 4.323497 3.917369 4.894468 4.349559 16 H 2.752242 3.892024 3.575152 4.272799 4.390879 11 12 13 14 15 11 C 0.000000 12 H 1.107663 0.000000 13 H 1.104193 1.771482 0.000000 14 C 1.537503 2.171389 2.179900 0.000000 15 H 2.176332 2.419307 2.583266 1.108538 0.000000 16 H 2.181539 3.076843 2.435225 1.109582 1.771107 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 -0.651613 1.314214 -0.049868 2 6 0 0.681817 1.300498 0.040550 3 1 0 -1.210225 2.246722 -0.107504 4 1 0 1.261667 2.221508 0.069937 5 6 0 -0.715216 -1.192736 0.298259 6 1 0 -0.640780 -1.244904 1.401004 7 1 0 -1.270718 -2.094456 -0.019324 8 6 0 -1.492993 0.072152 -0.100477 9 1 0 -2.374567 0.190722 0.560716 10 1 0 -1.896373 -0.042183 -1.128516 11 6 0 0.692551 -1.198899 -0.313436 12 1 0 0.616449 -1.212861 -1.418393 13 1 0 1.230420 -2.119311 -0.025720 14 6 0 1.491258 0.039703 0.124566 15 1 0 2.403674 0.133170 -0.498025 16 1 0 1.845626 -0.087991 1.168257 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7080638 4.5346594 2.5384809 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 146.3902050848 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\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 1\pro1-PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.002765 0.000897 -0.004644 Ang= 0.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.615215228643E-02 A.U. after 11 cycles NFock= 10 Conv=0.75D-08 -V/T= 0.9997 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 -0.000367222 0.000342982 0.000101762 2 6 0.000405123 -0.000078742 0.000000624 3 1 -0.000058103 -0.000060937 -0.000113355 4 1 -0.000029471 0.000098720 -0.000024642 5 6 0.000088982 0.000013187 -0.000043755 6 1 0.000168785 0.000189699 -0.000289759 7 1 0.000061894 -0.000280006 -0.000264111 8 6 0.000369153 -0.000124655 0.000185603 9 1 -0.000081225 0.000183354 0.000140640 10 1 0.000150980 -0.000042732 0.000045190 11 6 -0.000328509 -0.000904279 0.000424171 12 1 -0.000128742 0.000252411 -0.000119103 13 1 0.000047993 0.000147686 -0.000042768 14 6 -0.000071183 0.000103960 0.000481201 15 1 -0.000168180 0.000076522 -0.000210164 16 1 -0.000060275 0.000082829 -0.000271532 ------------------------------------------------------------------- Cartesian Forces: Max 0.000904279 RMS 0.000236450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000425490 RMS 0.000131098 Search for a local minimum. Step number 16 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 15 16 DE= -1.44D-04 DEPred=-1.04D-04 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 3.14D-01 DXNew= 3.8502D+00 9.4259D-01 Trust test= 1.38D+00 RLast= 3.14D-01 DXMaxT set to 2.29D+00 ITU= 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00082 0.00284 0.01078 0.01363 0.01807 Eigenvalues --- 0.02697 0.04012 0.04898 0.05250 0.06124 Eigenvalues --- 0.06310 0.06525 0.06731 0.08200 0.08946 Eigenvalues --- 0.09078 0.09726 0.10110 0.10261 0.12217 Eigenvalues --- 0.12566 0.15964 0.16067 0.18778 0.19340 Eigenvalues --- 0.21929 0.31391 0.33671 0.33906 0.35406 Eigenvalues --- 0.36971 0.37221 0.37224 0.37249 0.37455 Eigenvalues --- 0.37595 0.38495 0.39887 0.42702 0.45102 Eigenvalues --- 0.51624 0.73077 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-6.26640364D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.22251 0.20809 -0.36998 -0.09263 0.03201 Iteration 1 RMS(Cart)= 0.04584837 RMS(Int)= 0.00169185 Iteration 2 RMS(Cart)= 0.00141112 RMS(Int)= 0.00127425 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00127425 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52574 0.00018 0.00045 0.00045 0.00139 2.52713 R2 2.05706 0.00008 -0.00004 0.00007 0.00003 2.05709 R3 2.83660 -0.00029 0.00017 -0.00001 -0.00040 2.83620 R4 2.05742 -0.00009 0.00071 -0.00061 0.00009 2.05751 R5 2.83576 -0.00018 0.00122 -0.00091 0.00142 2.83718 R6 2.09095 0.00031 -0.00044 0.00061 0.00017 2.09112 R7 2.08944 -0.00036 -0.00020 -0.00096 -0.00117 2.08828 R8 2.90543 -0.00023 -0.00212 0.00022 -0.00307 2.90236 R9 2.90060 -0.00043 -0.00047 -0.00039 -0.00111 2.89949 R10 2.09445 -0.00001 -0.00115 0.00007 -0.00109 2.09336 R11 2.09807 0.00001 0.00054 -0.00007 0.00047 2.09853 R12 2.09318 -0.00017 0.00028 -0.00077 -0.00049 2.09269 R13 2.08662 0.00016 -0.00054 0.00059 0.00005 2.08667 R14 2.90546 -0.00032 0.00073 -0.00080 0.00040 2.90586 R15 2.09483 -0.00025 0.00049 -0.00084 -0.00035 2.09448 R16 2.09681 0.00027 0.00028 0.00053 0.00081 2.09762 A1 2.12274 0.00001 0.00064 -0.00033 0.00227 2.12501 A2 2.15675 -0.00004 -0.00179 -0.00049 -0.00623 2.15052 A3 2.00359 0.00003 0.00112 0.00084 0.00391 2.00750 A4 2.12291 0.00012 -0.00119 0.00034 0.00027 2.12318 A5 2.15382 -0.00016 0.00340 -0.00002 0.00111 2.15493 A6 2.00640 0.00004 -0.00223 -0.00036 -0.00148 2.00492 A7 1.85626 -0.00004 0.00144 -0.00025 0.00031 1.85657 A8 1.90846 0.00020 0.00278 0.00075 0.00448 1.91294 A9 1.91270 -0.00001 0.00293 -0.00129 0.00297 1.91567 A10 1.92015 -0.00006 0.00318 -0.00009 0.00513 1.92528 A11 1.92095 0.00001 0.00421 0.00075 0.00658 1.92753 A12 1.94327 -0.00009 -0.01365 0.00012 -0.01857 1.92470 A13 1.96974 0.00003 -0.01081 -0.00001 -0.01666 1.95308 A14 1.91475 0.00006 0.00656 0.00095 0.00951 1.92425 A15 1.89661 0.00002 -0.00043 -0.00022 0.00095 1.89756 A16 1.91312 -0.00015 0.00313 -0.00070 0.00457 1.91769 A17 1.91688 0.00003 0.00204 -0.00036 0.00276 1.91963 A18 1.84878 0.00001 0.00029 0.00038 -0.00013 1.84865 A19 1.91196 -0.00003 0.00052 0.00009 0.00126 1.91321 A20 1.92438 -0.00010 0.00199 -0.00060 0.00230 1.92669 A21 1.93872 0.00002 -0.00495 -0.00007 -0.00764 1.93108 A22 1.85760 -0.00003 0.00018 -0.00054 -0.00078 1.85682 A23 1.90713 0.00020 0.00177 0.00197 0.00401 1.91114 A24 1.92222 -0.00006 0.00075 -0.00083 0.00121 1.92343 A25 1.96133 0.00004 0.00459 0.00077 0.00348 1.96481 A26 1.91951 -0.00003 -0.00171 0.00038 -0.00061 1.91890 A27 1.89824 0.00002 -0.00185 -0.00095 -0.00236 1.89588 A28 1.91294 0.00005 -0.00064 0.00103 0.00099 1.91393 A29 1.91895 -0.00008 -0.00022 -0.00138 -0.00114 1.91780 A30 1.84951 0.00000 -0.00047 0.00008 -0.00065 1.84886 D1 0.01058 0.00000 -0.00053 0.00031 -0.00053 0.01005 D2 3.13966 -0.00001 -0.00378 -0.00354 -0.00791 3.13175 D3 3.13604 0.00005 -0.00648 0.00222 -0.00446 3.13159 D4 -0.01806 0.00004 -0.00973 -0.00163 -0.01184 -0.02990 D5 0.24143 0.00009 0.08125 0.00177 0.08225 0.32369 D6 2.38022 -0.00004 0.08272 0.00155 0.08341 2.46363 D7 -1.88913 0.00002 0.08635 0.00239 0.08901 -1.80012 D8 -2.91529 0.00013 0.07566 0.00355 0.07856 -2.83672 D9 -0.77650 0.00001 0.07713 0.00333 0.07972 -0.69678 D10 1.23734 0.00006 0.08076 0.00417 0.08532 1.32266 D11 0.29385 -0.00004 -0.04384 0.00039 -0.04351 0.25034 D12 2.43002 0.00003 -0.04272 0.00252 -0.04026 2.38976 D13 -1.83493 0.00002 -0.04531 0.00229 -0.04271 -1.87764 D14 -2.85949 -0.00005 -0.04690 -0.00322 -0.05043 -2.90993 D15 -0.72332 0.00002 -0.04578 -0.00109 -0.04718 -0.77050 D16 1.29491 0.00001 -0.04837 -0.00132 -0.04962 1.24529 D17 1.38456 -0.00014 -0.09720 -0.00180 -0.09918 1.28538 D18 -0.75513 -0.00013 -0.10053 -0.00251 -0.10316 -0.85829 D19 -2.77950 -0.00008 -0.10380 -0.00235 -0.10724 -2.88674 D20 -2.86603 -0.00011 -0.09211 -0.00173 -0.09320 -2.95923 D21 1.27746 -0.00010 -0.09545 -0.00243 -0.09718 1.18028 D22 -0.74691 -0.00005 -0.09871 -0.00227 -0.10126 -0.84817 D23 -0.73155 -0.00021 -0.09385 -0.00076 -0.09391 -0.82545 D24 -2.87124 -0.00019 -0.09718 -0.00146 -0.09789 -2.96913 D25 1.38757 -0.00014 -0.10045 -0.00131 -0.10197 1.28561 D26 3.07815 -0.00019 0.04930 -0.00323 0.04677 3.12491 D27 1.03943 -0.00008 0.04762 -0.00228 0.04562 1.08505 D28 -1.09651 0.00005 0.04867 -0.00075 0.04770 -1.04881 D29 1.04262 -0.00014 0.04351 -0.00260 0.04077 1.08339 D30 -0.99610 -0.00003 0.04184 -0.00164 0.03962 -0.95648 D31 -3.13203 0.00010 0.04288 -0.00012 0.04170 -3.09033 D32 -1.09140 -0.00001 0.04582 -0.00308 0.04234 -1.04906 D33 -3.13012 0.00010 0.04414 -0.00213 0.04119 -3.08893 D34 1.01713 0.00023 0.04519 -0.00061 0.04327 1.06040 D35 -0.78113 -0.00014 0.02428 0.00064 0.02552 -0.75562 D36 -2.92101 -0.00016 0.02379 -0.00112 0.02319 -2.89783 D37 1.33584 -0.00015 0.02485 -0.00102 0.02405 1.35989 D38 1.33024 -0.00003 0.02293 0.00200 0.02483 1.35508 D39 -0.80964 -0.00005 0.02245 0.00024 0.02250 -0.78713 D40 -2.83597 -0.00004 0.02351 0.00035 0.02337 -2.81260 D41 -2.91832 0.00001 0.02460 0.00202 0.02694 -2.89138 D42 1.22498 -0.00001 0.02412 0.00027 0.02461 1.24960 D43 -0.80135 0.00000 0.02518 0.00037 0.02548 -0.77587 Item Value Threshold Converged? Maximum Force 0.000425 0.000450 YES RMS Force 0.000131 0.000300 YES Maximum Displacement 0.195170 0.001800 NO RMS Displacement 0.046051 0.001200 NO Predicted change in Energy=-4.177970D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.284958 -0.894003 -0.243811 2 6 0 -1.978843 -0.792531 -0.512383 3 1 0 -3.811671 -1.844229 -0.311774 4 1 0 -1.389973 -1.655368 -0.819308 5 6 0 -3.464060 1.613608 -0.138748 6 1 0 -3.531283 1.801711 -1.227143 7 1 0 -4.006070 2.440772 0.354405 8 6 0 -4.127116 0.268722 0.193680 9 1 0 -5.128299 0.215782 -0.277446 10 1 0 -4.300843 0.191336 1.287769 11 6 0 -1.992604 1.602834 0.295895 12 1 0 -1.928761 1.431590 1.388114 13 1 0 -1.528469 2.586837 0.107167 14 6 0 -1.217185 0.499427 -0.442877 15 1 0 -0.239182 0.335576 0.052206 16 1 0 -0.983859 0.829481 -1.476680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337297 0.000000 3 H 1.088565 2.122632 0.000000 4 H 2.121754 1.088787 2.481507 0.000000 5 C 2.516194 2.852189 3.479570 3.930802 0.000000 6 H 2.880016 3.106613 3.769535 4.086923 1.106574 7 H 3.463898 3.913467 4.340832 4.999993 1.105068 8 C 1.500852 2.497971 2.195347 3.495742 1.535862 9 H 2.151897 3.315262 2.445063 4.215435 2.177808 10 H 2.134413 3.098423 2.634645 4.040204 2.181288 11 C 2.862806 2.528098 3.944681 3.496101 1.534344 12 H 3.148147 2.925938 4.143182 3.833055 2.172920 13 H 3.914676 3.465085 5.002286 4.344403 2.180404 14 C 2.501392 1.501370 3.498753 2.194243 2.526329 15 H 3.297915 2.148909 4.200798 2.459210 3.474142 16 H 3.128166 2.133257 4.062296 2.602219 2.925117 6 7 8 9 10 6 H 0.000000 7 H 1.770626 0.000000 8 C 2.173433 2.181350 0.000000 9 H 2.442858 2.570839 1.107759 0.000000 10 H 3.083880 2.453166 1.110496 1.770644 0.000000 11 C 2.174105 2.181653 2.519215 3.476380 2.881685 12 H 3.089439 2.530260 2.758931 3.806484 2.678632 13 H 2.531417 2.494187 3.483405 4.327656 3.849455 14 C 2.768767 3.490324 2.987663 3.924874 3.549507 15 H 3.824162 4.325809 3.891081 4.901682 4.247883 16 H 2.738041 3.883670 3.603417 4.357886 4.364835 11 12 13 14 15 11 C 0.000000 12 H 1.107403 0.000000 13 H 1.104220 1.770778 0.000000 14 C 1.537715 2.174349 2.180992 0.000000 15 H 2.177112 2.416728 2.594890 1.108352 0.000000 16 H 2.181207 3.076104 2.427647 1.110011 1.770869 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 -0.680904 1.299074 -0.037316 2 6 0 0.653434 1.311201 0.050762 3 1 0 -1.261756 2.219373 -0.062558 4 1 0 1.213619 2.242930 0.110188 5 6 0 -0.688387 -1.189946 0.331399 6 1 0 -0.593717 -1.175326 1.433818 7 1 0 -1.230090 -2.119082 0.077548 8 6 0 -1.487062 0.036771 -0.133526 9 1 0 -2.416430 0.128995 0.462209 10 1 0 -1.812471 -0.098963 -1.186563 11 6 0 0.705920 -1.190616 -0.309007 12 1 0 0.608628 -1.222653 -1.411663 13 1 0 1.262157 -2.099287 -0.018800 14 6 0 1.491258 0.066344 0.100701 15 1 0 2.378597 0.181332 -0.553402 16 1 0 1.885906 -0.054287 1.131150 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7209504 4.5452415 2.5540259 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 146.5127472179 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\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 1\pro1-PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999949 0.002979 -0.000567 -0.009616 Ang= 1.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.612911727401E-02 A.U. after 12 cycles NFock= 11 Conv=0.66D-08 -V/T= 0.9997 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 0.000240844 -0.000601954 0.000409629 2 6 -0.000144151 -0.000071530 -0.000198547 3 1 0.000157375 0.000093057 -0.000035242 4 1 -0.000062184 0.000104406 0.000083683 5 6 -0.000236356 0.000887333 0.000899946 6 1 -0.000039977 0.000200199 -0.000176012 7 1 0.000154026 -0.000254819 -0.000021492 8 6 -0.000785444 -0.000453037 -0.000575887 9 1 0.000114629 -0.000026176 -0.000041760 10 1 -0.000034749 0.000021294 -0.000067563 11 6 0.000428153 -0.000046441 -0.000290367 12 1 0.000051220 0.000224963 -0.000142297 13 1 0.000123395 0.000049415 -0.000081378 14 6 0.000193081 -0.000225737 0.000457682 15 1 -0.000127419 0.000019722 -0.000110929 16 1 -0.000032443 0.000079306 -0.000109463 ------------------------------------------------------------------- Cartesian Forces: Max 0.000899946 RMS 0.000303244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000800420 RMS 0.000150266 Search for a local minimum. Step number 17 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 DE= 2.30D-05 DEPred=-4.18D-05 R=-5.51D-01 Trust test=-5.51D-01 RLast= 4.08D-01 DXMaxT set to 1.14D+00 ITU= -1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00133 0.00353 0.01071 0.01365 0.01805 Eigenvalues --- 0.02714 0.03999 0.04904 0.05394 0.06134 Eigenvalues --- 0.06321 0.06485 0.06749 0.08104 0.08845 Eigenvalues --- 0.08960 0.09745 0.09981 0.10203 0.12154 Eigenvalues --- 0.12485 0.15959 0.16065 0.18542 0.19140 Eigenvalues --- 0.21912 0.31359 0.33654 0.33910 0.35408 Eigenvalues --- 0.36968 0.37221 0.37224 0.37249 0.37349 Eigenvalues --- 0.37570 0.38494 0.39815 0.42689 0.45026 Eigenvalues --- 0.51643 0.72984 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-8.89376692D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.85842 -0.07171 -0.46108 0.46838 0.20599 Iteration 1 RMS(Cart)= 0.06534289 RMS(Int)= 0.00263867 Iteration 2 RMS(Cart)= 0.00280061 RMS(Int)= 0.00148441 Iteration 3 RMS(Cart)= 0.00000221 RMS(Int)= 0.00148441 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00148441 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52713 -0.00004 -0.00082 0.00019 -0.00118 2.52594 R2 2.05709 -0.00016 0.00007 -0.00012 -0.00005 2.05704 R3 2.83620 0.00039 -0.00031 0.00023 0.00055 2.83675 R4 2.05751 -0.00014 -0.00100 0.00000 -0.00101 2.05650 R5 2.83718 0.00016 -0.00165 0.00052 -0.00237 2.83481 R6 2.09112 0.00021 0.00061 0.00005 0.00066 2.09178 R7 2.08828 -0.00028 0.00025 -0.00016 0.00009 2.08837 R8 2.90236 0.00080 0.00324 0.00058 0.00512 2.90748 R9 2.89949 0.00039 0.00078 -0.00004 0.00101 2.90050 R10 2.09336 -0.00008 0.00164 -0.00030 0.00134 2.09470 R11 2.09853 -0.00006 -0.00079 0.00014 -0.00066 2.09788 R12 2.09269 -0.00017 -0.00033 0.00019 -0.00014 2.09255 R13 2.08667 0.00011 0.00068 0.00005 0.00073 2.08740 R14 2.90586 0.00002 -0.00112 0.00007 -0.00155 2.90431 R15 2.09448 -0.00016 -0.00073 -0.00032 -0.00105 2.09343 R16 2.09762 0.00012 -0.00031 0.00063 0.00031 2.09793 A1 2.12501 -0.00006 -0.00105 0.00000 -0.00334 2.12167 A2 2.15052 -0.00008 0.00315 -0.00012 0.00763 2.15815 A3 2.00750 0.00014 -0.00206 0.00015 -0.00418 2.00332 A4 2.12318 -0.00009 0.00163 0.00023 0.00052 2.12370 A5 2.15493 0.00019 -0.00489 -0.00060 -0.00277 2.15216 A6 2.00492 -0.00010 0.00330 0.00037 0.00233 2.00725 A7 1.85657 0.00000 -0.00171 -0.00001 -0.00068 1.85589 A8 1.91294 -0.00008 -0.00385 0.00073 -0.00427 1.90868 A9 1.91567 -0.00013 -0.00400 -0.00030 -0.00595 1.90972 A10 1.92528 0.00008 -0.00490 -0.00007 -0.00733 1.91795 A11 1.92753 0.00006 -0.00636 0.00022 -0.00797 1.91956 A12 1.92470 0.00007 0.01958 -0.00054 0.02494 1.94964 A13 1.95308 -0.00001 0.01612 0.00078 0.02371 1.97679 A14 1.92425 0.00007 -0.00963 0.00054 -0.01135 1.91290 A15 1.89756 -0.00008 0.00023 -0.00064 -0.00235 1.89521 A16 1.91769 0.00008 -0.00464 0.00022 -0.00684 1.91084 A17 1.91963 -0.00007 -0.00298 -0.00058 -0.00490 1.91473 A18 1.84865 0.00001 -0.00023 -0.00040 0.00030 1.84895 A19 1.91321 0.00002 -0.00113 0.00036 -0.00154 1.91167 A20 1.92669 0.00005 -0.00257 -0.00052 -0.00419 1.92250 A21 1.93108 -0.00002 0.00707 -0.00016 0.01006 1.94114 A22 1.85682 -0.00005 -0.00011 -0.00045 -0.00005 1.85677 A23 1.91114 -0.00006 -0.00273 0.00131 -0.00179 1.90936 A24 1.92343 0.00006 -0.00091 -0.00054 -0.00296 1.92047 A25 1.96481 0.00014 -0.00669 0.00035 -0.00409 1.96072 A26 1.91890 -0.00002 0.00287 0.00042 0.00243 1.92133 A27 1.89588 -0.00005 0.00231 -0.00063 0.00116 1.89705 A28 1.91393 -0.00004 0.00105 0.00003 0.00030 1.91423 A29 1.91780 -0.00006 0.00023 -0.00013 -0.00040 1.91741 A30 1.84886 0.00003 0.00066 -0.00007 0.00091 1.84977 D1 0.01005 -0.00004 0.00016 -0.00192 -0.00140 0.00865 D2 3.13175 -0.00006 0.00605 -0.00156 0.00511 3.13685 D3 3.13159 0.00006 0.00788 -0.00043 0.00775 3.13934 D4 -0.02990 0.00004 0.01376 -0.00007 0.01426 -0.01564 D5 0.32369 -0.00022 -0.11573 -0.00072 -0.11578 0.20791 D6 2.46363 -0.00008 -0.11773 0.00049 -0.11632 2.34731 D7 -1.80012 -0.00007 -0.12306 -0.00006 -0.12349 -1.92361 D8 -2.83672 -0.00013 -0.10849 0.00068 -0.10719 -2.94392 D9 -0.69678 0.00002 -0.11049 0.00189 -0.10773 -0.80452 D10 1.32266 0.00003 -0.11582 0.00134 -0.11491 1.20775 D11 0.25034 0.00004 0.06325 0.00117 0.06462 0.31495 D12 2.38976 0.00007 0.06202 0.00175 0.06391 2.45367 D13 -1.87764 0.00007 0.06576 0.00155 0.06699 -1.81065 D14 -2.90993 0.00002 0.06877 0.00151 0.07072 -2.83921 D15 -0.77050 0.00005 0.06754 0.00209 0.07001 -0.70050 D16 1.24529 0.00004 0.07129 0.00188 0.07308 1.31837 D17 1.28538 0.00015 0.13850 0.00041 0.13925 1.42463 D18 -0.85829 0.00001 0.14323 -0.00097 0.14238 -0.71591 D19 -2.88674 -0.00001 0.14781 -0.00027 0.14878 -2.73796 D20 -2.95923 0.00015 0.13151 0.00079 0.13169 -2.82754 D21 1.18028 0.00000 0.13624 -0.00059 0.13482 1.31510 D22 -0.84817 -0.00001 0.14082 0.00011 0.14121 -0.70695 D23 -0.82545 0.00032 0.13335 0.00066 0.13343 -0.69202 D24 -2.96913 0.00018 0.13808 -0.00073 0.13656 -2.83257 D25 1.28561 0.00017 0.14266 -0.00003 0.14296 1.42856 D26 3.12491 -0.00009 -0.06898 -0.00210 -0.07187 3.05304 D27 1.08505 -0.00007 -0.06669 -0.00146 -0.06845 1.01660 D28 -1.04881 -0.00017 -0.06856 -0.00033 -0.06865 -1.11746 D29 1.08339 -0.00004 -0.06102 -0.00204 -0.06288 1.02051 D30 -0.95648 -0.00003 -0.05874 -0.00140 -0.05946 -1.01594 D31 -3.09033 -0.00012 -0.06061 -0.00026 -0.05966 3.13319 D32 -1.04906 -0.00023 -0.06369 -0.00173 -0.06503 -1.11409 D33 -3.08893 -0.00022 -0.06140 -0.00109 -0.06160 3.13265 D34 1.06040 -0.00031 -0.06327 0.00005 -0.06180 0.99860 D35 -0.75562 0.00008 -0.03591 -0.00145 -0.03810 -0.79371 D36 -2.89783 0.00003 -0.03574 -0.00226 -0.03860 -2.93643 D37 1.35989 0.00006 -0.03729 -0.00211 -0.03964 1.32025 D38 1.35508 0.00005 -0.03460 -0.00025 -0.03474 1.32033 D39 -0.78713 0.00000 -0.03443 -0.00105 -0.03525 -0.82239 D40 -2.81260 0.00003 -0.03597 -0.00091 -0.03629 -2.84889 D41 -2.89138 -0.00001 -0.03682 -0.00033 -0.03756 -2.92894 D42 1.24960 -0.00005 -0.03665 -0.00114 -0.03807 1.21153 D43 -0.77587 -0.00003 -0.03820 -0.00099 -0.03911 -0.81498 Item Value Threshold Converged? Maximum Force 0.000800 0.000450 NO RMS Force 0.000150 0.000300 YES Maximum Displacement 0.273730 0.001800 NO RMS Displacement 0.065251 0.001200 NO Predicted change in Energy=-4.356849D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.272861 -0.903621 -0.211409 2 6 0 -1.967315 -0.803622 -0.480182 3 1 0 -3.786668 -1.863072 -0.230540 4 1 0 -1.368159 -1.675222 -0.736350 5 6 0 -3.461389 1.625599 -0.100009 6 1 0 -3.555615 1.892001 -1.170255 7 1 0 -3.986180 2.417388 0.464747 8 6 0 -4.140030 0.267456 0.149175 9 1 0 -5.088527 0.217730 -0.422297 10 1 0 -4.423846 0.181491 1.218982 11 6 0 -1.977240 1.598711 0.290420 12 1 0 -1.884137 1.422744 1.379706 13 1 0 -1.513922 2.581797 0.092865 14 6 0 -1.221643 0.498005 -0.470876 15 1 0 -0.217404 0.357933 -0.024675 16 1 0 -1.048237 0.816228 -1.520237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336671 0.000000 3 H 1.088537 2.120095 0.000000 4 H 2.121043 1.088254 2.477966 0.000000 5 C 2.538682 2.877135 3.506234 3.960046 0.000000 6 H 2.968979 3.203948 3.877761 4.206937 1.106921 7 H 3.463395 3.917092 4.341148 5.004611 1.105117 8 C 1.501141 2.502797 2.192761 3.498775 1.538570 9 H 2.144421 3.284581 2.461980 4.186052 2.175671 10 H 2.132663 3.145179 2.585991 4.075283 2.179796 11 C 2.862189 2.522921 3.940732 3.484806 1.534879 12 H 3.142001 2.902207 4.124210 3.786994 2.172194 13 H 3.915940 3.463382 5.002682 4.339477 2.178105 14 C 2.497873 1.500115 3.494539 2.194279 2.534851 15 H 3.310922 2.149159 4.208906 2.442220 3.483689 16 H 3.101590 2.133151 4.042397 2.631379 2.914692 6 7 8 9 10 6 H 0.000000 7 H 1.770494 0.000000 8 C 2.172920 2.178408 0.000000 9 H 2.390072 2.615437 1.108467 0.000000 10 H 3.064004 2.399929 1.110148 1.771132 0.000000 11 C 2.170451 2.176341 2.543590 3.477812 2.976007 12 H 3.084856 2.499010 2.817437 3.868771 2.831372 13 H 2.497959 2.505471 3.500827 4.316481 3.936657 14 C 2.807094 3.493148 2.992423 3.877332 3.634543 15 H 3.848294 4.322564 3.927519 4.889335 4.389985 16 H 2.750767 3.890422 3.556300 4.229375 4.393284 11 12 13 14 15 11 C 0.000000 12 H 1.107328 0.000000 13 H 1.104604 1.770994 0.000000 14 C 1.536897 2.172255 2.178399 0.000000 15 H 2.176198 2.425718 2.576887 1.107796 0.000000 16 H 2.180322 3.078353 2.436431 1.110178 1.771164 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 -0.641037 1.320080 -0.055307 2 6 0 0.692403 1.297040 0.034668 3 1 0 -1.191502 2.256799 -0.122066 4 1 0 1.279900 2.212910 0.052760 5 6 0 -0.724768 -1.194380 0.284383 6 1 0 -0.657071 -1.275392 1.386257 7 1 0 -1.285237 -2.082875 -0.058743 8 6 0 -1.494146 0.085313 -0.086620 9 1 0 -2.355481 0.210933 0.599689 10 1 0 -1.927318 -0.019822 -1.103349 11 6 0 0.687981 -1.201448 -0.315572 12 1 0 0.620759 -1.212799 -1.420800 13 1 0 1.219662 -2.125430 -0.026225 14 6 0 1.489592 0.030201 0.134441 15 1 0 2.414574 0.114252 -0.469343 16 1 0 1.821564 -0.099411 1.185864 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7004797 4.5344153 2.5334734 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 146.3522637354 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\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 1\pro1-PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999906 -0.004114 0.000938 0.013073 Ang= -1.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.608576376487E-02 A.U. after 11 cycles NFock= 10 Conv=0.89D-08 -V/T= 0.9997 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 -0.000208339 0.000773020 -0.000420250 2 6 -0.000029388 -0.000019635 0.000142511 3 1 -0.000140265 -0.000067258 0.000030910 4 1 0.000054656 -0.000096307 -0.000017533 5 6 0.000212787 -0.000705044 -0.000775768 6 1 0.000048512 -0.000003305 -0.000139755 7 1 -0.000110934 -0.000017207 -0.000154414 8 6 0.000810431 0.000182063 0.000518395 9 1 -0.000100038 0.000131935 0.000156019 10 1 0.000123482 -0.000059916 0.000128976 11 6 -0.000484948 -0.000606775 0.000669290 12 1 -0.000058304 0.000002783 -0.000021948 13 1 0.000008582 0.000137804 0.000051226 14 6 -0.000199856 0.000286374 0.000002974 15 1 0.000053341 0.000049545 -0.000034820 16 1 0.000020281 0.000011923 -0.000135813 ------------------------------------------------------------------- Cartesian Forces: Max 0.000810431 RMS 0.000301027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000790099 RMS 0.000162551 Search for a local minimum. Step number 18 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 15 16 17 18 DE= 4.34D-05 DEPred=-4.36D-05 R=-9.95D-01 Trust test=-9.95D-01 RLast= 5.77D-01 DXMaxT set to 5.72D-01 ITU= -1 -1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00127 0.00352 0.01013 0.01370 0.01818 Eigenvalues --- 0.02721 0.03772 0.04906 0.05278 0.06113 Eigenvalues --- 0.06294 0.06458 0.06704 0.08155 0.08974 Eigenvalues --- 0.09142 0.09715 0.10153 0.10289 0.12235 Eigenvalues --- 0.12593 0.15959 0.16069 0.18875 0.19382 Eigenvalues --- 0.21951 0.31428 0.33685 0.33898 0.35456 Eigenvalues --- 0.36502 0.37007 0.37221 0.37233 0.37248 Eigenvalues --- 0.37531 0.38215 0.39926 0.42793 0.44764 Eigenvalues --- 0.51772 0.73413 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.13143849D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.75582 0.49988 -0.18478 0.02512 -0.09605 Iteration 1 RMS(Cart)= 0.04018216 RMS(Int)= 0.00087045 Iteration 2 RMS(Cart)= 0.00108880 RMS(Int)= 0.00013216 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00013216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52594 -0.00012 0.00075 -0.00018 0.00062 2.52656 R2 2.05704 0.00012 0.00001 -0.00005 -0.00004 2.05700 R3 2.83675 -0.00061 -0.00022 -0.00027 -0.00056 2.83619 R4 2.05650 0.00011 0.00048 0.00001 0.00050 2.05700 R5 2.83481 -0.00010 0.00128 0.00013 0.00152 2.83633 R6 2.09178 0.00013 -0.00017 0.00027 0.00010 2.09188 R7 2.08837 -0.00004 -0.00045 -0.00021 -0.00065 2.08772 R8 2.90748 -0.00079 -0.00264 -0.00008 -0.00284 2.90464 R9 2.90050 -0.00039 -0.00068 0.00024 -0.00045 2.90005 R10 2.09470 0.00000 -0.00095 -0.00008 -0.00103 2.09366 R11 2.09788 0.00010 0.00043 0.00008 0.00050 2.09838 R12 2.09255 -0.00003 -0.00007 -0.00026 -0.00032 2.09222 R13 2.08740 0.00012 -0.00029 0.00033 0.00003 2.08743 R14 2.90431 -0.00021 0.00070 -0.00016 0.00059 2.90491 R15 2.09343 0.00003 0.00033 -0.00008 0.00025 2.09368 R16 2.09793 0.00013 0.00017 0.00025 0.00043 2.09836 A1 2.12167 0.00005 0.00162 0.00000 0.00183 2.12350 A2 2.15815 0.00010 -0.00400 0.00003 -0.00441 2.15374 A3 2.00332 -0.00015 0.00233 -0.00004 0.00251 2.00583 A4 2.12370 0.00009 -0.00040 -0.00005 -0.00033 2.12337 A5 2.15216 -0.00020 0.00197 0.00003 0.00175 2.15391 A6 2.00725 0.00011 -0.00162 0.00003 -0.00146 2.00579 A7 1.85589 -0.00004 0.00061 -0.00025 0.00028 1.85617 A8 1.90868 0.00016 0.00304 0.00000 0.00314 1.91182 A9 1.90972 0.00015 0.00303 0.00031 0.00348 1.91320 A10 1.91795 -0.00013 0.00400 -0.00038 0.00382 1.92177 A11 1.91956 -0.00002 0.00482 0.00022 0.00520 1.92476 A12 1.94964 -0.00011 -0.01472 0.00009 -0.01513 1.93451 A13 1.97679 0.00005 -0.01320 0.00001 -0.01381 1.96299 A14 1.91290 -0.00002 0.00713 0.00030 0.00764 1.92054 A15 1.89521 0.00004 0.00065 -0.00017 0.00065 1.89586 A16 1.91084 -0.00015 0.00373 0.00001 0.00395 1.91479 A17 1.91473 0.00006 0.00252 -0.00022 0.00242 1.91715 A18 1.84895 0.00000 0.00000 0.00007 0.00000 1.84895 A19 1.91167 0.00002 0.00087 0.00028 0.00123 1.91290 A20 1.92250 -0.00006 0.00218 0.00012 0.00238 1.92487 A21 1.94114 -0.00003 -0.00585 -0.00007 -0.00619 1.93494 A22 1.85677 -0.00002 -0.00017 -0.00033 -0.00053 1.85624 A23 1.90936 0.00015 0.00198 0.00017 0.00217 1.91153 A24 1.92047 -0.00006 0.00128 -0.00018 0.00123 1.92171 A25 1.96072 -0.00012 0.00318 0.00002 0.00300 1.96371 A26 1.92133 0.00003 -0.00128 0.00027 -0.00094 1.92039 A27 1.89705 0.00006 -0.00131 -0.00015 -0.00139 1.89565 A28 1.91423 0.00005 0.00000 0.00011 0.00018 1.91441 A29 1.91741 0.00003 -0.00028 -0.00018 -0.00042 1.91699 A30 1.84977 -0.00004 -0.00055 -0.00009 -0.00067 1.84910 D1 0.00865 0.00004 0.00014 -0.00020 -0.00009 0.00856 D2 3.13685 0.00009 -0.00407 0.00063 -0.00349 3.13336 D3 3.13934 -0.00005 -0.00476 -0.00163 -0.00642 3.13292 D4 -0.01564 0.00000 -0.00897 -0.00080 -0.00981 -0.02546 D5 0.20791 0.00022 0.07216 0.00058 0.07268 0.28059 D6 2.34731 0.00006 0.07299 0.00082 0.07373 2.42104 D7 -1.92361 0.00008 0.07725 0.00097 0.07825 -1.84535 D8 -2.94392 0.00014 0.06756 -0.00076 0.06674 -2.87718 D9 -0.80452 -0.00002 0.06839 -0.00052 0.06779 -0.73672 D10 1.20775 0.00000 0.07265 -0.00037 0.07232 1.28007 D11 0.31495 -0.00005 -0.03961 0.00050 -0.03913 0.27583 D12 2.45367 -0.00005 -0.03832 0.00085 -0.03749 2.41618 D13 -1.81065 -0.00004 -0.04043 0.00081 -0.03959 -1.85024 D14 -2.83921 0.00000 -0.04355 0.00128 -0.04231 -2.88152 D15 -0.70050 0.00000 -0.04227 0.00163 -0.04067 -0.74117 D16 1.31837 0.00000 -0.04437 0.00159 -0.04277 1.27560 D17 1.42463 -0.00015 -0.08686 0.00035 -0.08653 1.33810 D18 -0.71591 -0.00006 -0.08962 -0.00005 -0.08968 -0.80559 D19 -2.73796 -0.00002 -0.09320 -0.00001 -0.09332 -2.83129 D20 -2.82754 -0.00019 -0.08205 -0.00017 -0.08217 -2.90971 D21 1.31510 -0.00009 -0.08481 -0.00057 -0.08532 1.22979 D22 -0.70695 -0.00005 -0.08839 -0.00054 -0.08896 -0.79591 D23 -0.69202 -0.00038 -0.08316 -0.00010 -0.08319 -0.77521 D24 -2.83257 -0.00029 -0.08592 -0.00049 -0.08633 -2.91890 D25 1.42856 -0.00024 -0.08950 -0.00046 -0.08998 1.33859 D26 3.05304 -0.00004 0.04338 -0.00084 0.04261 3.09565 D27 1.01660 0.00001 0.04179 -0.00068 0.04114 1.05774 D28 -1.11746 0.00014 0.04265 -0.00048 0.04214 -1.07532 D29 1.02051 -0.00006 0.03807 -0.00084 0.03721 1.05772 D30 -1.01594 -0.00002 0.03648 -0.00068 0.03574 -0.98019 D31 3.13319 0.00012 0.03734 -0.00049 0.03675 -3.11325 D32 -1.11409 0.00019 0.03966 -0.00057 0.03904 -1.07505 D33 3.13265 0.00024 0.03807 -0.00041 0.03758 -3.11295 D34 0.99860 0.00038 0.03893 -0.00022 0.03858 1.03718 D35 -0.79371 -0.00013 0.02288 0.00008 0.02301 -0.77070 D36 -2.93643 -0.00012 0.02233 -0.00036 0.02201 -2.91442 D37 1.32025 -0.00012 0.02315 -0.00021 0.02295 1.34320 D38 1.32033 -0.00003 0.02151 0.00050 0.02200 1.34233 D39 -0.82239 -0.00002 0.02097 0.00006 0.02100 -0.80139 D40 -2.84889 -0.00002 0.02179 0.00020 0.02194 -2.82695 D41 -2.92894 0.00000 0.02321 0.00010 0.02334 -2.90560 D42 1.21153 0.00002 0.02266 -0.00034 0.02234 1.23387 D43 -0.81498 0.00002 0.02348 -0.00019 0.02328 -0.79170 Item Value Threshold Converged? Maximum Force 0.000790 0.000450 NO RMS Force 0.000163 0.000300 YES Maximum Displacement 0.169458 0.001800 NO RMS Displacement 0.040344 0.001200 NO Predicted change in Energy=-7.921779D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.280371 -0.898090 -0.232121 2 6 0 -1.974349 -0.797250 -0.499883 3 1 0 -3.801935 -1.852214 -0.281970 4 1 0 -1.381250 -1.663908 -0.786249 5 6 0 -3.462955 1.618565 -0.124048 6 1 0 -3.540009 1.837388 -1.206442 7 1 0 -3.998863 2.432299 0.396684 8 6 0 -4.132456 0.267961 0.176311 9 1 0 -5.115229 0.216710 -0.332624 10 1 0 -4.347132 0.186996 1.262765 11 6 0 -1.986532 1.601034 0.294265 12 1 0 -1.911669 1.429258 1.385450 13 1 0 -1.522179 2.584632 0.101651 14 6 0 -1.218786 0.498784 -0.453148 15 1 0 -0.229963 0.344651 0.022221 16 1 0 -1.009496 0.824733 -1.493797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336996 0.000000 3 H 1.088515 2.121439 0.000000 4 H 2.121367 1.088517 2.479813 0.000000 5 C 2.525583 2.862405 3.490867 3.942922 0.000000 6 H 2.915400 3.145129 3.812665 4.134716 1.106977 7 H 3.464551 3.915670 4.342396 5.003013 1.104772 8 C 1.500846 2.499867 2.194176 3.496823 1.537068 9 H 2.149321 3.304727 2.451072 4.205366 2.176859 10 H 2.133090 3.115408 2.615688 4.052254 2.180461 11 C 2.862992 2.526378 3.943686 3.491951 1.534639 12 H 3.147448 2.918175 4.137808 3.816451 2.172765 13 H 3.915609 3.464596 5.003004 4.342617 2.179641 14 C 2.500049 1.500921 3.497020 2.194217 2.529527 15 H 3.303648 2.149282 4.204490 2.452223 3.478001 16 H 3.117182 2.132988 4.053676 2.613840 2.919905 6 7 8 9 10 6 H 0.000000 7 H 1.770445 0.000000 8 C 2.173960 2.179626 0.000000 9 H 2.423113 2.585923 1.107920 0.000000 10 H 3.077698 2.431619 1.110415 1.770910 0.000000 11 C 2.172850 2.179671 2.529029 3.478231 2.917178 12 H 3.088036 2.517961 2.782538 3.832081 2.736740 13 H 2.518157 2.498842 3.490857 4.325004 3.882937 14 C 2.783413 3.491349 2.989810 3.908498 3.581636 15 H 3.833313 4.324709 3.906287 4.899807 4.302893 16 H 2.740719 3.885164 3.584987 4.309880 4.375518 11 12 13 14 15 11 C 0.000000 12 H 1.107157 0.000000 13 H 1.104621 1.770517 0.000000 14 C 1.537210 2.174008 2.179589 0.000000 15 H 2.176704 2.421343 2.587209 1.107928 0.000000 16 H 2.180460 3.077244 2.430132 1.110403 1.771006 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 -0.667640 1.306602 -0.043657 2 6 0 0.666440 1.307166 0.044592 3 1 0 -1.238045 2.232800 -0.084413 4 1 0 1.235824 2.233911 0.087177 5 6 0 -0.700408 -1.193401 0.313393 6 1 0 -0.615038 -1.216043 1.416841 7 1 0 -1.248590 -2.108203 0.025030 8 6 0 -1.490350 0.053402 -0.115622 9 1 0 -2.395890 0.157048 0.514252 10 1 0 -1.855772 -0.071636 -1.156705 11 6 0 0.701044 -1.193688 -0.311946 12 1 0 0.615347 -1.218956 -1.415492 13 1 0 1.249817 -2.107321 -0.021581 14 6 0 1.490665 0.054703 0.113535 15 1 0 2.393500 0.159203 -0.520085 16 1 0 1.860339 -0.069506 1.153203 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7120568 4.5412614 2.5453395 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 146.4459103030 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\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 1\pro1-PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 0.002469 -0.000538 -0.008819 Ang= 1.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.618478339169E-02 A.U. after 12 cycles NFock= 11 Conv=0.49D-08 -V/T= 0.9997 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 0.000030272 -0.000043048 0.000028304 2 6 -0.000011691 0.000017553 0.000022643 3 1 0.000013942 0.000003637 -0.000010135 4 1 -0.000002989 0.000009034 -0.000003932 5 6 0.000007554 0.000057811 0.000086265 6 1 -0.000002457 0.000028630 -0.000026988 7 1 0.000009134 -0.000023874 -0.000011257 8 6 -0.000059034 -0.000033018 -0.000088212 9 1 0.000016776 0.000009932 0.000010119 10 1 0.000004815 -0.000002582 0.000019473 11 6 -0.000007435 -0.000064012 0.000017581 12 1 0.000002089 0.000042152 -0.000039088 13 1 0.000018151 0.000026655 -0.000009215 14 6 -0.000007623 -0.000033490 0.000046795 15 1 -0.000011447 -0.000003938 -0.000021926 16 1 -0.000000056 0.000008559 -0.000020427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088212 RMS 0.000030534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049978 RMS 0.000013807 Search for a local minimum. Step number 19 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 15 16 17 18 19 DE= -9.90D-05 DEPred=-7.92D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 3.59D-01 DXNew= 9.6254D-01 1.0760D+00 Trust test= 1.25D+00 RLast= 3.59D-01 DXMaxT set to 9.63D-01 ITU= 1 -1 -1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00119 0.00343 0.00952 0.01372 0.01815 Eigenvalues --- 0.02714 0.03525 0.04869 0.05320 0.06113 Eigenvalues --- 0.06270 0.06430 0.06716 0.08019 0.08900 Eigenvalues --- 0.09049 0.09717 0.10036 0.10173 0.12187 Eigenvalues --- 0.12524 0.15952 0.16067 0.18665 0.19200 Eigenvalues --- 0.21928 0.31401 0.33635 0.33806 0.34543 Eigenvalues --- 0.35640 0.37005 0.37222 0.37235 0.37247 Eigenvalues --- 0.37525 0.38156 0.39585 0.42731 0.44563 Eigenvalues --- 0.51607 0.73118 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-5.40625190D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.10432 0.04137 -0.06806 -0.07526 -0.00236 Iteration 1 RMS(Cart)= 0.00164134 RMS(Int)= 0.00000287 Iteration 2 RMS(Cart)= 0.00000174 RMS(Int)= 0.00000253 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000253 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52656 -0.00003 0.00000 -0.00006 -0.00006 2.52649 R2 2.05700 -0.00001 -0.00001 0.00000 -0.00001 2.05699 R3 2.83619 0.00003 -0.00001 -0.00001 -0.00002 2.83617 R4 2.05700 -0.00001 -0.00009 0.00005 -0.00004 2.05696 R5 2.83633 -0.00002 -0.00008 -0.00007 -0.00015 2.83618 R6 2.09188 0.00003 0.00010 0.00002 0.00013 2.09201 R7 2.08772 -0.00003 -0.00013 0.00003 -0.00010 2.08761 R8 2.90464 0.00005 0.00021 -0.00003 0.00018 2.90482 R9 2.90005 0.00000 0.00002 -0.00002 -0.00001 2.90004 R10 2.09366 -0.00002 0.00000 -0.00005 -0.00004 2.09362 R11 2.09838 0.00002 -0.00001 0.00008 0.00007 2.09845 R12 2.09222 -0.00004 -0.00008 -0.00008 -0.00017 2.09206 R13 2.08743 0.00003 0.00011 0.00007 0.00018 2.08761 R14 2.90491 0.00000 -0.00014 0.00003 -0.00011 2.90480 R15 2.09368 -0.00002 -0.00015 0.00004 -0.00012 2.09357 R16 2.09836 0.00002 0.00016 0.00000 0.00016 2.09851 A1 2.12350 -0.00001 -0.00012 0.00000 -0.00011 2.12339 A2 2.15374 -0.00001 0.00016 -0.00003 0.00012 2.15387 A3 2.00583 0.00002 -0.00004 0.00003 -0.00001 2.00582 A4 2.12337 -0.00001 0.00006 -0.00002 0.00004 2.12342 A5 2.15391 0.00002 -0.00013 0.00005 -0.00008 2.15383 A6 2.00579 -0.00001 0.00007 -0.00004 0.00003 2.00582 A7 1.85617 0.00000 -0.00003 -0.00007 -0.00009 1.85607 A8 1.91182 0.00000 0.00005 -0.00004 0.00001 1.91182 A9 1.91320 -0.00001 -0.00027 0.00005 -0.00021 1.91299 A10 1.92177 0.00001 -0.00028 0.00000 -0.00027 1.92150 A11 1.92476 0.00001 -0.00012 0.00001 -0.00011 1.92465 A12 1.93451 0.00000 0.00061 0.00004 0.00065 1.93516 A13 1.96299 0.00000 0.00071 0.00000 0.00070 1.96369 A14 1.92054 0.00001 -0.00012 0.00007 -0.00005 1.92049 A15 1.89586 -0.00001 -0.00020 -0.00006 -0.00026 1.89561 A16 1.91479 0.00000 -0.00022 -0.00001 -0.00022 1.91457 A17 1.91715 -0.00001 -0.00025 -0.00002 -0.00027 1.91688 A18 1.84895 0.00000 0.00004 0.00002 0.00005 1.84901 A19 1.91290 0.00000 -0.00001 0.00008 0.00007 1.91297 A20 1.92487 0.00000 -0.00019 -0.00004 -0.00023 1.92464 A21 1.93494 0.00000 0.00026 0.00001 0.00026 1.93520 A22 1.85624 -0.00001 -0.00011 -0.00007 -0.00019 1.85605 A23 1.91153 0.00000 0.00027 0.00001 0.00028 1.91181 A24 1.92171 0.00001 -0.00022 0.00001 -0.00021 1.92150 A25 1.96371 0.00001 0.00002 0.00001 0.00002 1.96374 A26 1.92039 -0.00001 0.00020 -0.00009 0.00011 1.92050 A27 1.89565 0.00000 -0.00018 0.00005 -0.00013 1.89552 A28 1.91441 0.00001 0.00013 0.00005 0.00018 1.91458 A29 1.91699 -0.00001 -0.00019 0.00005 -0.00014 1.91685 A30 1.84910 0.00000 0.00002 -0.00006 -0.00004 1.84906 D1 0.00856 0.00000 -0.00029 0.00032 0.00002 0.00858 D2 3.13336 -0.00001 -0.00028 -0.00011 -0.00039 3.13298 D3 3.13292 0.00001 0.00007 0.00013 0.00019 3.13311 D4 -0.02546 0.00000 0.00008 -0.00030 -0.00022 -0.02567 D5 0.28059 -0.00002 -0.00274 0.00022 -0.00252 0.27806 D6 2.42104 -0.00001 -0.00261 0.00026 -0.00236 2.41868 D7 -1.84535 0.00000 -0.00275 0.00028 -0.00247 -1.84782 D8 -2.87718 -0.00001 -0.00241 0.00004 -0.00236 -2.87954 D9 -0.73672 0.00000 -0.00228 0.00008 -0.00220 -0.73892 D10 1.28007 0.00001 -0.00241 0.00011 -0.00231 1.27776 D11 0.27583 0.00001 0.00185 0.00014 0.00198 0.27781 D12 2.41618 0.00002 0.00217 0.00013 0.00231 2.41848 D13 -1.85024 0.00001 0.00220 0.00004 0.00224 -1.84800 D14 -2.88152 0.00000 0.00186 -0.00026 0.00160 -2.87993 D15 -0.74117 0.00001 0.00219 -0.00026 0.00192 -0.73925 D16 1.27560 0.00000 0.00222 -0.00036 0.00185 1.27745 D17 1.33810 0.00001 0.00347 0.00004 0.00351 1.34161 D18 -0.80559 0.00000 0.00329 -0.00004 0.00325 -0.80234 D19 -2.83129 0.00000 0.00352 -0.00005 0.00347 -2.82782 D20 -2.90971 0.00001 0.00331 -0.00007 0.00324 -2.90647 D21 1.22979 -0.00001 0.00313 -0.00015 0.00298 1.23277 D22 -0.79591 -0.00001 0.00336 -0.00016 0.00320 -0.79271 D23 -0.77521 0.00002 0.00338 -0.00003 0.00335 -0.77186 D24 -2.91890 0.00001 0.00320 -0.00011 0.00309 -2.91581 D25 1.33859 0.00001 0.00343 -0.00012 0.00331 1.34190 D26 3.09565 -0.00002 -0.00246 -0.00021 -0.00266 3.09299 D27 1.05774 -0.00001 -0.00220 -0.00014 -0.00234 1.05540 D28 -1.07532 -0.00001 -0.00196 -0.00014 -0.00210 -1.07741 D29 1.05772 -0.00001 -0.00220 -0.00016 -0.00236 1.05536 D30 -0.98019 0.00000 -0.00194 -0.00009 -0.00203 -0.98223 D31 -3.11325 -0.00001 -0.00170 -0.00009 -0.00179 -3.11504 D32 -1.07505 -0.00003 -0.00218 -0.00020 -0.00237 -1.07742 D33 -3.11295 -0.00002 -0.00192 -0.00013 -0.00205 -3.11500 D34 1.03718 -0.00002 -0.00168 -0.00013 -0.00181 1.03537 D35 -0.77070 0.00000 -0.00101 0.00008 -0.00093 -0.77164 D36 -2.91442 0.00000 -0.00138 0.00016 -0.00122 -2.91564 D37 1.34320 0.00000 -0.00137 0.00018 -0.00118 1.34202 D38 1.34233 0.00000 -0.00068 0.00019 -0.00049 1.34184 D39 -0.80139 0.00000 -0.00105 0.00027 -0.00078 -0.80217 D40 -2.82695 0.00000 -0.00104 0.00029 -0.00075 -2.82770 D41 -2.90560 0.00000 -0.00079 0.00012 -0.00068 -2.90628 D42 1.23387 0.00000 -0.00116 0.00020 -0.00096 1.23291 D43 -0.79170 0.00000 -0.00115 0.00022 -0.00093 -0.79262 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.006609 0.001800 NO RMS Displacement 0.001641 0.001200 NO Predicted change in Energy=-3.007752D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.280114 -0.898419 -0.231493 2 6 0 -1.974028 -0.797646 -0.498801 3 1 0 -3.801381 -1.852741 -0.280541 4 1 0 -1.380631 -1.664468 -0.783973 5 6 0 -3.462878 1.618873 -0.123013 6 1 0 -3.540553 1.839924 -1.204978 7 1 0 -3.998450 2.431565 0.399573 8 6 0 -4.132767 0.267852 0.175087 9 1 0 -5.114350 0.216906 -0.336121 10 1 0 -4.349910 0.186552 1.261063 11 6 0 -1.986150 1.600924 0.294193 12 1 0 -1.910469 1.429685 1.385318 13 1 0 -1.521791 2.584499 0.100932 14 6 0 -1.218955 0.498639 -0.453619 15 1 0 -0.229376 0.345179 0.020251 16 1 0 -1.011373 0.824222 -1.494813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336963 0.000000 3 H 1.088511 2.121340 0.000000 4 H 2.121344 1.088496 2.479702 0.000000 5 C 2.526248 2.863120 3.491633 3.943722 0.000000 6 H 2.917880 3.147930 3.815545 4.138028 1.107043 7 H 3.464541 3.915758 4.342426 5.003123 1.104718 8 C 1.500837 2.499913 2.194157 3.496842 1.537164 9 H 2.149260 3.304150 2.451615 4.204854 2.176760 10 H 2.132920 3.116181 2.614601 4.052784 2.180375 11 C 2.863112 2.526287 3.943753 3.491688 1.534637 12 H 3.148027 2.918038 4.138231 3.815800 2.172746 13 H 3.915728 3.464549 5.003114 4.342430 2.179542 14 C 2.499897 1.500843 3.496837 2.194153 2.529706 15 H 3.304076 2.149250 4.204825 2.451703 3.478269 16 H 3.116192 2.132885 4.052744 2.614426 2.919449 6 7 8 9 10 6 H 0.000000 7 H 1.770392 0.000000 8 C 2.174099 2.179470 0.000000 9 H 2.421969 2.586733 1.107896 0.000000 10 H 3.077345 2.430180 1.110453 1.770957 0.000000 11 C 2.172741 2.179546 2.529671 3.478281 2.919358 12 H 3.087896 2.516967 2.784443 3.833932 2.740747 13 H 2.516981 2.499284 3.491354 4.324696 3.885140 14 C 2.784493 3.491379 2.989788 3.907336 3.583351 15 H 3.833973 4.324675 3.907226 4.899636 4.306225 16 H 2.740878 3.885213 3.583464 4.306486 4.375763 11 12 13 14 15 11 C 0.000000 12 H 1.107069 0.000000 13 H 1.104716 1.770399 0.000000 14 C 1.537154 2.174103 2.179460 0.000000 15 H 2.176740 2.421907 2.586774 1.107868 0.000000 16 H 2.180367 3.077354 2.430124 1.110486 1.770994 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 -0.666937 1.307068 -0.043975 2 6 0 0.667129 1.306993 0.043996 3 1 0 -1.236748 2.233596 -0.085418 4 1 0 1.237044 2.233428 0.085674 5 6 0 -0.701074 -1.193722 0.312134 6 1 0 -0.616398 -1.218992 1.415645 7 1 0 -1.249617 -2.107497 0.021413 8 6 0 -1.490498 0.054355 -0.114467 9 1 0 -2.394572 0.158393 0.517403 10 1 0 -1.858227 -0.069918 -1.154869 11 6 0 0.700890 -1.193851 -0.312049 12 1 0 0.616186 -1.219267 -1.415581 13 1 0 1.249303 -2.107669 -0.021230 14 6 0 1.490522 0.054154 0.114341 15 1 0 2.394486 0.158057 -0.517659 16 1 0 1.858357 -0.070110 1.154742 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7112684 4.5412960 2.5447782 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 146.4418649503 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\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 1\pro1-PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000099 0.000047 0.000219 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.618508158550E-02 A.U. after 9 cycles NFock= 8 Conv=0.29D-08 -V/T= 0.9997 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 0.000000919 -0.000008035 0.000003581 2 6 -0.000007822 0.000008522 -0.000005410 3 1 0.000000620 0.000000585 -0.000000038 4 1 0.000003073 -0.000005464 0.000003250 5 6 0.000016290 -0.000012408 0.000005303 6 1 -0.000003733 0.000004299 -0.000000980 7 1 -0.000004212 0.000005090 0.000000621 8 6 -0.000007307 0.000006196 -0.000024168 9 1 0.000005135 0.000000406 0.000005122 10 1 0.000000739 -0.000001850 0.000011413 11 6 -0.000015131 -0.000008139 0.000008593 12 1 0.000002492 0.000005366 -0.000008748 13 1 0.000004658 0.000006171 0.000000530 14 6 -0.000003709 -0.000001782 -0.000000341 15 1 0.000006191 0.000000763 -0.000000999 16 1 0.000001798 0.000000280 0.000002271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024168 RMS 0.000006901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011153 RMS 0.000002648 Search for a local minimum. Step number 20 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 15 16 17 18 19 20 DE= -2.98D-07 DEPred=-3.01D-07 R= 9.91D-01 Trust test= 9.91D-01 RLast= 1.44D-02 DXMaxT set to 9.63D-01 ITU= 0 1 -1 -1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00131 0.00358 0.00853 0.01392 0.01807 Eigenvalues --- 0.02734 0.03241 0.04825 0.05300 0.06101 Eigenvalues --- 0.06212 0.06407 0.06700 0.07993 0.08902 Eigenvalues --- 0.09075 0.09702 0.10028 0.10107 0.12182 Eigenvalues --- 0.12522 0.15946 0.16074 0.18675 0.19190 Eigenvalues --- 0.21881 0.31321 0.32599 0.33707 0.33978 Eigenvalues --- 0.35587 0.37005 0.37201 0.37233 0.37244 Eigenvalues --- 0.37558 0.38143 0.39515 0.42753 0.44543 Eigenvalues --- 0.51711 0.72839 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.44184048D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.07237 -0.02667 -0.03403 -0.02894 0.01728 Iteration 1 RMS(Cart)= 0.00019596 RMS(Int)= 0.00000953 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000953 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52649 0.00000 -0.00001 0.00001 0.00000 2.52650 R2 2.05699 0.00000 0.00000 0.00000 0.00000 2.05698 R3 2.83617 0.00000 -0.00001 0.00001 0.00000 2.83617 R4 2.05696 0.00001 0.00001 0.00001 0.00002 2.05698 R5 2.83618 0.00000 0.00001 -0.00001 0.00001 2.83619 R6 2.09201 0.00000 0.00002 -0.00001 0.00001 2.09202 R7 2.08761 0.00001 -0.00002 0.00003 0.00001 2.08763 R8 2.90482 0.00000 0.00000 -0.00001 -0.00002 2.90480 R9 2.90004 -0.00001 0.00001 -0.00003 -0.00002 2.90002 R10 2.09362 -0.00001 -0.00002 -0.00001 -0.00003 2.09359 R11 2.09845 0.00001 0.00001 0.00003 0.00004 2.09849 R12 2.09206 -0.00001 -0.00002 -0.00002 -0.00004 2.09202 R13 2.08761 0.00001 0.00002 0.00001 0.00003 2.08764 R14 2.90480 0.00000 -0.00001 0.00001 0.00000 2.90480 R15 2.09357 0.00000 0.00000 0.00002 0.00001 2.09358 R16 2.09851 0.00000 0.00002 -0.00002 0.00000 2.09852 A1 2.12339 0.00000 0.00000 0.00001 0.00002 2.12341 A2 2.15387 0.00000 0.00000 -0.00002 -0.00005 2.15382 A3 2.00582 0.00000 0.00000 0.00002 0.00003 2.00584 A4 2.12342 0.00000 -0.00001 -0.00001 -0.00001 2.12341 A5 2.15383 0.00000 0.00002 0.00001 0.00002 2.15385 A6 2.00582 0.00000 -0.00001 0.00000 -0.00001 2.00581 A7 1.85607 0.00000 -0.00001 -0.00002 -0.00004 1.85603 A8 1.91182 0.00000 0.00002 0.00001 0.00003 1.91186 A9 1.91299 0.00000 0.00002 0.00001 0.00004 1.91303 A10 1.92150 0.00000 -0.00002 0.00001 0.00000 1.92150 A11 1.92465 0.00000 0.00002 -0.00001 0.00002 1.92467 A12 1.93516 0.00000 -0.00003 0.00001 -0.00006 1.93510 A13 1.96369 0.00000 -0.00002 0.00001 -0.00005 1.96363 A14 1.92049 0.00000 0.00005 0.00001 0.00008 1.92057 A15 1.89561 0.00000 -0.00003 -0.00002 -0.00004 1.89556 A16 1.91457 0.00000 0.00001 0.00002 0.00004 1.91461 A17 1.91688 0.00000 -0.00001 -0.00001 -0.00002 1.91686 A18 1.84901 0.00000 0.00001 0.00000 0.00000 1.84901 A19 1.91297 0.00000 0.00002 0.00001 0.00003 1.91300 A20 1.92464 0.00000 0.00000 0.00000 0.00001 1.92465 A21 1.93520 0.00000 -0.00001 0.00001 -0.00003 1.93518 A22 1.85605 0.00000 -0.00002 -0.00002 -0.00004 1.85601 A23 1.91181 0.00000 0.00003 0.00001 0.00004 1.91185 A24 1.92150 0.00000 -0.00001 -0.00001 -0.00001 1.92149 A25 1.96374 0.00000 0.00003 0.00001 0.00002 1.96376 A26 1.92050 0.00000 0.00000 0.00000 0.00001 1.92051 A27 1.89552 0.00000 -0.00002 0.00001 -0.00001 1.89551 A28 1.91458 0.00000 0.00001 0.00001 0.00002 1.91460 A29 1.91685 0.00000 -0.00001 0.00000 -0.00001 1.91684 A30 1.84906 0.00000 -0.00001 -0.00002 -0.00004 1.84902 D1 0.00858 0.00000 -0.00001 -0.00010 -0.00011 0.00847 D2 3.13298 0.00000 0.00001 0.00000 0.00001 3.13299 D3 3.13311 0.00000 -0.00011 -0.00006 -0.00017 3.13294 D4 -0.02567 0.00000 -0.00009 0.00005 -0.00005 -0.02572 D5 0.27806 0.00000 0.00037 -0.00001 0.00035 0.27841 D6 2.41868 0.00000 0.00040 0.00002 0.00042 2.41910 D7 -1.84782 0.00000 0.00042 0.00002 0.00044 -1.84738 D8 -2.87954 0.00000 0.00027 0.00003 0.00029 -2.87925 D9 -0.73892 0.00000 0.00030 0.00006 0.00036 -0.73856 D10 1.27776 0.00000 0.00032 0.00006 0.00038 1.27815 D11 0.27781 0.00000 -0.00014 -0.00007 -0.00020 0.27760 D12 2.41848 0.00000 -0.00010 -0.00005 -0.00016 2.41833 D13 -1.84800 0.00000 -0.00013 -0.00007 -0.00020 -1.84820 D14 -2.87993 0.00000 -0.00012 0.00003 -0.00009 -2.88002 D15 -0.73925 0.00000 -0.00009 0.00005 -0.00004 -0.73929 D16 1.27745 0.00000 -0.00011 0.00002 -0.00009 1.27737 D17 1.34161 0.00000 -0.00036 0.00002 -0.00035 1.34126 D18 -0.80234 0.00000 -0.00042 -0.00002 -0.00044 -0.80277 D19 -2.82782 0.00000 -0.00043 -0.00002 -0.00045 -2.82827 D20 -2.90647 0.00000 -0.00037 0.00000 -0.00037 -2.90684 D21 1.23277 0.00000 -0.00043 -0.00004 -0.00046 1.23230 D22 -0.79271 0.00000 -0.00044 -0.00004 -0.00048 -0.79319 D23 -0.77186 0.00000 -0.00038 -0.00001 -0.00038 -0.77224 D24 -2.91581 0.00000 -0.00044 -0.00004 -0.00047 -2.91628 D25 1.34190 0.00000 -0.00044 -0.00004 -0.00049 1.34141 D26 3.09299 0.00000 0.00011 -0.00006 0.00006 3.09304 D27 1.05540 0.00000 0.00012 -0.00004 0.00008 1.05548 D28 -1.07741 0.00000 0.00015 -0.00004 0.00011 -1.07730 D29 1.05536 0.00000 0.00009 -0.00003 0.00007 1.05543 D30 -0.98223 0.00000 0.00011 -0.00001 0.00009 -0.98213 D31 -3.11504 0.00000 0.00013 -0.00001 0.00012 -3.11492 D32 -1.07742 0.00000 0.00012 -0.00003 0.00009 -1.07733 D33 -3.11500 0.00000 0.00014 -0.00002 0.00012 -3.11489 D34 1.03537 0.00000 0.00016 -0.00001 0.00014 1.03551 D35 -0.77164 0.00000 0.00010 0.00005 0.00015 -0.77148 D36 -2.91564 0.00000 0.00007 0.00004 0.00011 -2.91553 D37 1.34202 0.00000 0.00009 0.00006 0.00015 1.34217 D38 1.34184 0.00000 0.00014 0.00007 0.00020 1.34204 D39 -0.80217 0.00000 0.00010 0.00006 0.00016 -0.80201 D40 -2.82770 0.00000 0.00012 0.00008 0.00020 -2.82750 D41 -2.90628 0.00000 0.00011 0.00005 0.00016 -2.90611 D42 1.23291 0.00000 0.00008 0.00004 0.00012 1.23303 D43 -0.79262 0.00000 0.00010 0.00006 0.00016 -0.79246 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000868 0.001800 YES RMS Displacement 0.000196 0.001200 YES Predicted change in Energy=-2.621791D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.337 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0885 -DE/DX = 0.0 ! ! R3 R(1,8) 1.5008 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0885 -DE/DX = 0.0 ! ! R5 R(2,14) 1.5008 -DE/DX = 0.0 ! ! R6 R(5,6) 1.107 -DE/DX = 0.0 ! ! R7 R(5,7) 1.1047 -DE/DX = 0.0 ! ! R8 R(5,8) 1.5372 -DE/DX = 0.0 ! ! R9 R(5,11) 1.5346 -DE/DX = 0.0 ! ! R10 R(8,9) 1.1079 -DE/DX = 0.0 ! ! R11 R(8,10) 1.1105 -DE/DX = 0.0 ! ! R12 R(11,12) 1.1071 -DE/DX = 0.0 ! ! R13 R(11,13) 1.1047 -DE/DX = 0.0 ! ! R14 R(11,14) 1.5372 -DE/DX = 0.0 ! ! R15 R(14,15) 1.1079 -DE/DX = 0.0 ! ! R16 R(14,16) 1.1105 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.6612 -DE/DX = 0.0 ! ! A2 A(2,1,8) 123.4074 -DE/DX = 0.0 ! ! A3 A(3,1,8) 114.9248 -DE/DX = 0.0 ! ! A4 A(1,2,4) 121.6627 -DE/DX = 0.0 ! ! A5 A(1,2,14) 123.4056 -DE/DX = 0.0 ! ! A6 A(4,2,14) 114.925 -DE/DX = 0.0 ! ! A7 A(6,5,7) 106.3451 -DE/DX = 0.0 ! ! A8 A(6,5,8) 109.5394 -DE/DX = 0.0 ! ! A9 A(6,5,11) 109.6062 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.0938 -DE/DX = 0.0 ! ! A11 A(7,5,11) 110.2741 -DE/DX = 0.0 ! ! A12 A(8,5,11) 110.8762 -DE/DX = 0.0 ! ! A13 A(1,8,5) 112.511 -DE/DX = 0.0 ! ! A14 A(1,8,9) 110.0361 -DE/DX = 0.0 ! ! A15 A(1,8,10) 108.6104 -DE/DX = 0.0 ! ! A16 A(5,8,9) 109.6968 -DE/DX = 0.0 ! ! A17 A(5,8,10) 109.8293 -DE/DX = 0.0 ! ! A18 A(9,8,10) 105.9402 -DE/DX = 0.0 ! ! A19 A(5,11,12) 109.6051 -DE/DX = 0.0 ! ! A20 A(5,11,13) 110.2739 -DE/DX = 0.0 ! ! A21 A(5,11,14) 110.8791 -DE/DX = 0.0 ! ! A22 A(12,11,13) 106.344 -DE/DX = 0.0 ! ! A23 A(12,11,14) 109.5389 -DE/DX = 0.0 ! ! A24 A(13,11,14) 110.0938 -DE/DX = 0.0 ! ! A25 A(2,14,11) 112.5139 -DE/DX = 0.0 ! ! A26 A(2,14,15) 110.0366 -DE/DX = 0.0 ! ! A27 A(2,14,16) 108.6053 -DE/DX = 0.0 ! ! A28 A(11,14,15) 109.6975 -DE/DX = 0.0 ! ! A29 A(11,14,16) 109.8274 -DE/DX = 0.0 ! ! A30 A(15,14,16) 105.9431 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.4916 -DE/DX = 0.0 ! ! D2 D(3,1,2,14) 179.5064 -DE/DX = 0.0 ! ! D3 D(8,1,2,4) 179.5143 -DE/DX = 0.0 ! ! D4 D(8,1,2,14) -1.471 -DE/DX = 0.0 ! ! D5 D(2,1,8,5) 15.9318 -DE/DX = 0.0 ! ! D6 D(2,1,8,9) 138.5803 -DE/DX = 0.0 ! ! D7 D(2,1,8,10) -105.8722 -DE/DX = 0.0 ! ! D8 D(3,1,8,5) -164.9855 -DE/DX = 0.0 ! ! D9 D(3,1,8,9) -42.337 -DE/DX = 0.0 ! ! D10 D(3,1,8,10) 73.2105 -DE/DX = 0.0 ! ! D11 D(1,2,14,11) 15.9171 -DE/DX = 0.0 ! ! D12 D(1,2,14,15) 138.5689 -DE/DX = 0.0 ! ! D13 D(1,2,14,16) -105.8827 -DE/DX = 0.0 ! ! D14 D(4,2,14,11) -165.0076 -DE/DX = 0.0 ! ! D15 D(4,2,14,15) -42.3557 -DE/DX = 0.0 ! ! D16 D(4,2,14,16) 73.1926 -DE/DX = 0.0 ! ! D17 D(6,5,8,1) 76.8687 -DE/DX = 0.0 ! ! D18 D(6,5,8,9) -45.9706 -DE/DX = 0.0 ! ! D19 D(6,5,8,10) -162.022 -DE/DX = 0.0 ! ! D20 D(7,5,8,1) -166.5285 -DE/DX = 0.0 ! ! D21 D(7,5,8,9) 70.6323 -DE/DX = 0.0 ! ! D22 D(7,5,8,10) -45.4192 -DE/DX = 0.0 ! ! D23 D(11,5,8,1) -44.2242 -DE/DX = 0.0 ! ! D24 D(11,5,8,9) -167.0635 -DE/DX = 0.0 ! ! D25 D(11,5,8,10) 76.8851 -DE/DX = 0.0 ! ! D26 D(6,5,11,12) 177.215 -DE/DX = 0.0 ! ! D27 D(6,5,11,13) 60.4699 -DE/DX = 0.0 ! ! D28 D(6,5,11,14) -61.7311 -DE/DX = 0.0 ! ! D29 D(7,5,11,12) 60.4677 -DE/DX = 0.0 ! ! D30 D(7,5,11,13) -56.2774 -DE/DX = 0.0 ! ! D31 D(7,5,11,14) -178.4784 -DE/DX = 0.0 ! ! D32 D(8,5,11,12) -61.7315 -DE/DX = 0.0 ! ! D33 D(8,5,11,13) -178.4766 -DE/DX = 0.0 ! ! D34 D(8,5,11,14) 59.3223 -DE/DX = 0.0 ! ! D35 D(5,11,14,2) -44.2114 -DE/DX = 0.0 ! ! D36 D(5,11,14,15) -167.0538 -DE/DX = 0.0 ! ! D37 D(5,11,14,16) 76.8919 -DE/DX = 0.0 ! ! D38 D(12,11,14,2) 76.8815 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) -45.9608 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) -162.0151 -DE/DX = 0.0 ! ! D41 D(13,11,14,2) -166.5174 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 70.6403 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) -45.414 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.280114 -0.898419 -0.231493 2 6 0 -1.974028 -0.797646 -0.498801 3 1 0 -3.801381 -1.852741 -0.280541 4 1 0 -1.380631 -1.664468 -0.783973 5 6 0 -3.462878 1.618873 -0.123013 6 1 0 -3.540553 1.839924 -1.204978 7 1 0 -3.998450 2.431565 0.399573 8 6 0 -4.132767 0.267852 0.175087 9 1 0 -5.114350 0.216906 -0.336121 10 1 0 -4.349910 0.186552 1.261063 11 6 0 -1.986150 1.600924 0.294193 12 1 0 -1.910469 1.429685 1.385318 13 1 0 -1.521791 2.584499 0.100932 14 6 0 -1.218955 0.498639 -0.453619 15 1 0 -0.229376 0.345179 0.020251 16 1 0 -1.011373 0.824222 -1.494813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336963 0.000000 3 H 1.088511 2.121340 0.000000 4 H 2.121344 1.088496 2.479702 0.000000 5 C 2.526248 2.863120 3.491633 3.943722 0.000000 6 H 2.917880 3.147930 3.815545 4.138028 1.107043 7 H 3.464541 3.915758 4.342426 5.003123 1.104718 8 C 1.500837 2.499913 2.194157 3.496842 1.537164 9 H 2.149260 3.304150 2.451615 4.204854 2.176760 10 H 2.132920 3.116181 2.614601 4.052784 2.180375 11 C 2.863112 2.526287 3.943753 3.491688 1.534637 12 H 3.148027 2.918038 4.138231 3.815800 2.172746 13 H 3.915728 3.464549 5.003114 4.342430 2.179542 14 C 2.499897 1.500843 3.496837 2.194153 2.529706 15 H 3.304076 2.149250 4.204825 2.451703 3.478269 16 H 3.116192 2.132885 4.052744 2.614426 2.919449 6 7 8 9 10 6 H 0.000000 7 H 1.770392 0.000000 8 C 2.174099 2.179470 0.000000 9 H 2.421969 2.586733 1.107896 0.000000 10 H 3.077345 2.430180 1.110453 1.770957 0.000000 11 C 2.172741 2.179546 2.529671 3.478281 2.919358 12 H 3.087896 2.516967 2.784443 3.833932 2.740747 13 H 2.516981 2.499284 3.491354 4.324696 3.885140 14 C 2.784493 3.491379 2.989788 3.907336 3.583351 15 H 3.833973 4.324675 3.907226 4.899636 4.306225 16 H 2.740878 3.885213 3.583464 4.306486 4.375763 11 12 13 14 15 11 C 0.000000 12 H 1.107069 0.000000 13 H 1.104716 1.770399 0.000000 14 C 1.537154 2.174103 2.179460 0.000000 15 H 2.176740 2.421907 2.586774 1.107868 0.000000 16 H 2.180367 3.077354 2.430124 1.110486 1.770994 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 -0.666937 1.307068 -0.043975 2 6 0 0.667129 1.306993 0.043996 3 1 0 -1.236748 2.233596 -0.085418 4 1 0 1.237044 2.233428 0.085674 5 6 0 -0.701074 -1.193722 0.312134 6 1 0 -0.616398 -1.218992 1.415645 7 1 0 -1.249617 -2.107497 0.021413 8 6 0 -1.490498 0.054355 -0.114467 9 1 0 -2.394572 0.158393 0.517403 10 1 0 -1.858227 -0.069918 -1.154869 11 6 0 0.700890 -1.193851 -0.312049 12 1 0 0.616186 -1.219267 -1.415581 13 1 0 1.249303 -2.107669 -0.021230 14 6 0 1.490522 0.054154 0.114341 15 1 0 2.394486 0.158057 -0.517659 16 1 0 1.858357 -0.070110 1.154742 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7112684 4.5412960 2.5447782 ********************************************************************** 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 -- -1.07419 -0.94993 -0.94372 -0.78955 -0.76556 Alpha occ. eigenvalues -- -0.64368 -0.61394 -0.55265 -0.52877 -0.50813 Alpha occ. eigenvalues -- -0.48656 -0.47826 -0.47267 -0.41843 -0.41194 Alpha occ. eigenvalues -- -0.40130 -0.34560 Alpha virt. eigenvalues -- 0.05574 0.15171 0.15376 0.16945 0.17365 Alpha virt. eigenvalues -- 0.18256 0.20905 0.21340 0.21870 0.22412 Alpha virt. eigenvalues -- 0.22837 0.23395 0.23761 0.23942 0.24170 Alpha virt. eigenvalues -- 0.24413 0.24682 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07419 -0.94993 -0.94372 -0.78955 -0.76556 1 1 C 1S 0.33878 -0.20494 0.45373 -0.18037 0.25647 2 1PX 0.06329 0.16369 0.13817 -0.22766 -0.18868 3 1PY -0.09562 0.08123 0.05781 -0.17467 0.01229 4 1PZ 0.00420 0.00984 0.00670 -0.01887 -0.04221 5 2 C 1S 0.33877 0.20519 0.45362 -0.18042 -0.25642 6 1PX -0.06330 0.16360 -0.13824 0.22760 -0.18875 7 1PY -0.09561 -0.08122 0.05786 -0.17470 -0.01222 8 1PZ -0.00420 0.00984 -0.00669 0.01882 -0.04222 9 3 H 1S 0.10638 -0.10331 0.19808 -0.09723 0.18344 10 4 H 1S 0.10638 0.10342 0.19803 -0.09726 -0.18343 11 5 C 1S 0.37251 -0.22653 -0.36340 -0.20713 -0.36620 12 1PX 0.04601 0.15027 -0.06397 -0.15557 0.16482 13 1PY 0.07606 -0.07419 0.06414 0.15983 0.05110 14 1PZ -0.04221 0.00838 0.02667 -0.00499 -0.11793 15 6 H 1S 0.15404 -0.08950 -0.15302 -0.10281 -0.22759 16 7 H 1S 0.13758 -0.11155 -0.18049 -0.12504 -0.22125 17 8 C 1S 0.35176 -0.47038 0.01448 0.37329 0.06231 18 1PX 0.09827 0.01247 0.01794 -0.14534 -0.01418 19 1PY -0.01020 -0.00207 0.18625 0.02907 0.26154 20 1PZ 0.01706 -0.01386 -0.01430 -0.02722 -0.08792 21 9 H 1S 0.12827 -0.22265 0.00412 0.22803 0.01974 22 10 H 1S 0.13933 -0.20671 -0.00145 0.20598 0.06216 23 11 C 1S 0.37250 0.22634 -0.36352 -0.20704 0.36624 24 1PX -0.04600 0.15033 0.06390 0.15562 0.16478 25 1PY 0.07607 0.07421 0.06409 0.15980 -0.05116 26 1PZ 0.04220 0.00835 -0.02668 0.00493 -0.11793 27 12 H 1S 0.15403 0.08942 -0.15307 -0.10275 0.22760 28 13 H 1S 0.13758 0.11145 -0.18055 -0.12500 0.22128 29 14 C 1S 0.35175 0.47040 0.01423 0.37327 -0.06239 30 1PX -0.09827 0.01246 -0.01792 0.14534 -0.01426 31 1PY -0.01018 0.00216 0.18625 0.02900 -0.26156 32 1PZ -0.01705 -0.01385 0.01431 0.02716 -0.08792 33 15 H 1S 0.12828 0.22266 0.00400 0.22803 -0.01979 34 16 H 1S 0.13932 0.20671 -0.00156 0.20595 -0.06221 6 7 8 9 10 O O O O O Eigenvalues -- -0.64368 -0.61394 -0.55265 -0.52877 -0.50813 1 1 C 1S 0.25452 0.01574 0.14196 -0.00075 -0.00381 2 1PX -0.17416 -0.18378 -0.06958 0.06673 0.46465 3 1PY 0.09998 0.36181 0.11030 0.01711 0.04191 4 1PZ 0.06530 -0.01100 -0.15676 0.08708 0.01315 5 2 C 1S -0.25454 0.01573 -0.14195 -0.00063 -0.00380 6 1PX -0.17414 0.18381 -0.06969 -0.06666 -0.46464 7 1PY -0.10001 0.36179 -0.11025 0.01722 0.04192 8 1PZ 0.06526 0.01107 -0.15684 -0.08698 -0.01316 9 3 H 1S 0.23656 0.27345 0.17101 -0.01772 -0.16176 10 4 H 1S -0.23658 0.27344 -0.17104 -0.01758 -0.16178 11 5 C 1S 0.13324 0.01385 0.12673 0.00849 -0.04562 12 1PX 0.06075 -0.12893 -0.14907 -0.20582 -0.30956 13 1PY -0.05466 -0.26608 -0.16448 0.14207 -0.02830 14 1PZ 0.29151 0.03627 -0.23886 0.26223 -0.05537 15 6 H 1S 0.25369 0.03050 -0.11167 0.17187 -0.07831 16 7 H 1S 0.02318 0.19012 0.25645 -0.05760 0.11952 17 8 C 1S -0.16409 0.00407 -0.11728 -0.00853 0.02499 18 1PX 0.11779 -0.31390 0.20611 -0.04377 -0.11101 19 1PY 0.16420 -0.00019 -0.06496 -0.06019 -0.30166 20 1PZ 0.19086 -0.01226 -0.25305 0.44374 -0.10581 21 9 H 1S -0.05866 0.16966 -0.28152 0.20108 0.01255 22 10 H 1S -0.22969 0.08178 0.06680 -0.28341 0.13601 23 11 C 1S -0.13325 0.01386 -0.12673 0.00858 -0.04562 24 1PX 0.06079 0.12890 -0.14894 0.20591 0.30959 25 1PY 0.05473 -0.26611 0.16449 0.14189 -0.02828 26 1PZ 0.29147 -0.03622 -0.23903 -0.26216 0.05545 27 12 H 1S -0.25367 0.03049 0.11176 0.17183 -0.07837 28 13 H 1S -0.02320 0.19013 -0.25645 -0.05744 0.11952 29 14 C 1S 0.16411 0.00408 0.11727 -0.00862 0.02501 30 1PX 0.11777 0.31390 0.20617 0.04359 0.11089 31 1PY -0.16419 -0.00025 0.06490 -0.06023 -0.30169 32 1PZ 0.19079 0.01228 -0.25335 -0.44361 0.10578 33 15 H 1S 0.05867 0.16963 0.28168 0.20092 0.01250 34 16 H 1S 0.22964 0.08182 -0.06696 -0.28340 0.13598 11 12 13 14 15 O O O O O Eigenvalues -- -0.48656 -0.47826 -0.47267 -0.41843 -0.41194 1 1 C 1S -0.07102 0.03485 0.04213 -0.00510 0.02503 2 1PX -0.04367 -0.03533 -0.00527 0.11820 -0.23175 3 1PY 0.33654 0.07331 -0.28153 0.00762 -0.03078 4 1PZ -0.00829 0.26866 0.01330 0.06572 0.00277 5 2 C 1S -0.07106 -0.03480 -0.04213 -0.00509 0.02503 6 1PX 0.04367 -0.03540 -0.00531 -0.11819 0.23174 7 1PY 0.33648 -0.07365 0.28154 0.00754 -0.03064 8 1PZ 0.00859 0.26864 0.01335 -0.06575 -0.00283 9 3 H 1S 0.19569 0.07630 -0.16575 -0.05348 0.10151 10 4 H 1S 0.19561 -0.07647 0.16572 -0.05355 0.10164 11 5 C 1S 0.06607 -0.01047 0.04029 0.03224 0.00501 12 1PX 0.09562 -0.15592 -0.00813 0.27637 -0.36242 13 1PY 0.39101 0.03166 0.28862 -0.04193 0.00615 14 1PZ -0.08594 -0.31737 -0.03398 -0.39005 -0.24464 15 6 H 1S -0.02933 -0.24709 -0.01010 -0.29077 -0.23051 16 7 H 1S -0.23247 0.09844 -0.15578 0.01632 0.20821 17 8 C 1S 0.01579 -0.01635 0.09652 0.01737 0.03027 18 1PX 0.04410 0.01601 0.45967 -0.16613 0.29137 19 1PY -0.32314 -0.09580 -0.00640 0.00868 -0.07672 20 1PZ -0.03163 0.35521 0.04763 0.24068 0.11468 21 9 H 1S -0.05382 0.12872 -0.21944 0.23890 -0.13752 22 10 H 1S 0.04737 -0.25466 -0.09841 -0.14009 -0.15123 23 11 C 1S 0.06606 0.01041 -0.04031 0.03224 0.00502 24 1PX -0.09570 -0.15575 -0.00810 -0.27637 0.36244 25 1PY 0.39105 -0.03198 -0.28864 -0.04200 0.00631 26 1PZ 0.08562 -0.31737 -0.03394 0.39010 0.24466 27 12 H 1S -0.02913 0.24706 0.01008 -0.29080 -0.23053 28 13 H 1S -0.23259 -0.09821 0.15581 0.01645 0.20810 29 14 C 1S 0.01581 0.01634 -0.09652 0.01737 0.03027 30 1PX -0.04410 0.01604 0.45969 0.16610 -0.29140 31 1PY -0.32307 0.09601 0.00628 0.00880 -0.07687 32 1PZ 0.03190 0.35517 0.04762 -0.24068 -0.11471 33 15 H 1S -0.05389 -0.12871 0.21942 0.23890 -0.13750 34 16 H 1S 0.04756 0.25461 0.09846 -0.14009 -0.15126 16 17 18 19 20 O O V V V Eigenvalues -- -0.40130 -0.34560 0.05574 0.15171 0.15376 1 1 C 1S 0.00561 0.00024 0.00088 -0.09780 -0.01333 2 1PX -0.02663 -0.03994 -0.04916 0.10116 0.11277 3 1PY -0.33267 0.00753 -0.00020 0.27048 0.02625 4 1PZ 0.03185 0.62642 0.68991 0.03733 -0.00040 5 2 C 1S -0.00562 -0.00025 0.00091 -0.09782 0.01315 6 1PX -0.02675 -0.03995 0.04918 -0.10135 0.11258 7 1PY 0.33267 -0.00765 -0.00008 0.27054 -0.02575 8 1PZ 0.03190 0.62642 -0.68991 -0.03727 -0.00044 9 3 H 1S -0.24173 0.00386 0.00200 -0.15891 0.07859 10 4 H 1S 0.24164 -0.00386 0.00198 -0.15876 -0.07890 11 5 C 1S -0.01654 -0.00369 -0.02056 0.11110 0.05672 12 1PX 0.00518 0.04034 0.01801 -0.13168 0.54867 13 1PY -0.33764 -0.03787 -0.03033 0.30839 -0.19236 14 1PZ -0.04186 0.04004 0.01118 -0.08387 -0.09616 15 6 H 1S -0.03865 0.04044 0.00443 0.00865 0.00176 16 7 H 1S 0.24243 0.00106 -0.00174 0.14602 0.08010 17 8 C 1S 0.00211 -0.00039 0.00801 -0.01878 0.11413 18 1PX 0.00707 0.01551 0.00964 -0.01703 0.23297 19 1PY 0.38143 -0.00597 -0.01533 0.47181 -0.17626 20 1PZ 0.03444 -0.21400 -0.01014 -0.06434 0.06423 21 9 H 1S 0.04345 -0.13319 -0.08199 -0.01088 0.13892 22 10 H 1S -0.06510 0.18920 0.11215 0.00746 0.03369 23 11 C 1S 0.01655 0.00367 -0.02054 0.11122 -0.05650 24 1PX 0.00495 0.04033 -0.01798 0.13066 0.54896 25 1PY 0.33760 0.03782 -0.03029 0.30800 0.19288 26 1PZ -0.04187 0.04005 -0.01117 0.08402 -0.09603 27 12 H 1S 0.03864 -0.04045 0.00443 0.00866 -0.00174 28 13 H 1S -0.24252 -0.00103 -0.00176 0.14617 -0.07981 29 14 C 1S -0.00211 0.00039 0.00799 -0.01856 -0.11418 30 1PX 0.00723 0.01549 -0.00962 0.01665 0.23305 31 1PY -0.38138 0.00599 -0.01534 0.47146 0.17715 32 1PZ 0.03441 -0.21402 0.01015 0.06420 0.06435 33 15 H 1S -0.04329 0.13321 -0.08200 -0.01061 -0.13892 34 16 H 1S 0.06510 -0.18921 0.11214 0.00752 -0.03372 21 22 23 24 25 V V V V V Eigenvalues -- 0.16945 0.17365 0.18256 0.20905 0.21340 1 1 C 1S 0.17026 0.16452 -0.10562 0.05472 0.03605 2 1PX -0.17944 -0.12864 0.29064 0.17635 -0.01772 3 1PY -0.22463 -0.28736 0.15673 -0.03100 -0.01947 4 1PZ -0.02121 0.02394 0.00930 0.03865 -0.08696 5 2 C 1S -0.17037 0.16444 0.10556 -0.05481 0.03614 6 1PX -0.17949 0.12860 0.29057 0.17630 0.01775 7 1PY 0.22484 -0.28728 -0.15666 0.03086 -0.01956 8 1PZ -0.02115 -0.02399 0.00931 0.03864 0.08696 9 3 H 1S -0.05044 0.05806 0.13514 0.07803 -0.02218 10 4 H 1S 0.05040 0.05805 -0.13517 -0.07785 -0.02222 11 5 C 1S -0.20447 0.12848 -0.19089 -0.10853 0.02822 12 1PX -0.07810 -0.12110 -0.18680 -0.21428 0.07803 13 1PY -0.25413 0.23916 -0.08556 -0.21033 0.07325 14 1PZ 0.23651 -0.11056 0.29497 -0.10257 0.15193 15 6 H 1S -0.11206 0.03985 -0.18306 0.22309 -0.18734 16 7 H 1S -0.03366 0.01096 0.09410 -0.23158 0.12311 17 8 C 1S 0.01162 -0.25467 0.14208 0.01919 -0.01401 18 1PX -0.04324 -0.40703 0.26209 0.17432 -0.15924 19 1PY -0.43479 -0.04394 0.12542 -0.05002 0.01460 20 1PZ 0.08188 -0.14251 0.14926 -0.26773 0.38581 21 9 H 1S -0.07347 -0.06494 -0.00755 0.29032 -0.34332 22 10 H 1S 0.00867 -0.10245 0.16306 -0.22865 0.33447 23 11 C 1S 0.20438 0.12869 0.19084 0.10850 0.02830 24 1PX -0.07814 0.12099 -0.18683 -0.21431 -0.07803 25 1PY 0.25402 0.23934 0.08552 0.21047 0.07335 26 1PZ 0.23642 0.11077 0.29494 -0.10271 -0.15196 27 12 H 1S 0.11206 0.03998 0.18307 -0.22319 -0.18741 28 13 H 1S 0.03365 0.01095 -0.09412 0.23177 0.12314 29 14 C 1S -0.01147 -0.25471 -0.14197 -0.01933 -0.01418 30 1PX -0.04342 0.40709 0.26194 0.17419 0.15921 31 1PY 0.43483 -0.04377 -0.12545 0.04999 0.01454 32 1PZ 0.08176 0.14257 0.14922 -0.26768 -0.38580 33 15 H 1S 0.07350 -0.06487 0.00761 -0.29011 -0.34320 34 16 H 1S -0.00860 -0.10254 -0.16309 0.22869 0.33454 26 27 28 29 30 V V V V V Eigenvalues -- 0.21870 0.22412 0.22837 0.23395 0.23761 1 1 C 1S -0.14901 -0.04732 0.43915 -0.23758 0.07815 2 1PX 0.10279 0.01386 0.26852 0.19628 0.32207 3 1PY -0.15997 0.02586 0.01149 -0.16104 -0.32295 4 1PZ 0.02449 -0.02537 0.01023 -0.01094 0.01676 5 2 C 1S -0.14901 0.04722 -0.43906 -0.23778 -0.07819 6 1PX -0.10292 0.01378 0.26859 -0.19602 0.32205 7 1PY -0.15990 -0.02592 -0.01145 -0.16092 0.32294 8 1PZ -0.02453 -0.02542 0.01022 0.01091 0.01680 9 3 H 1S 0.28716 0.02386 -0.21005 0.36672 0.32575 10 4 H 1S 0.28719 -0.02369 0.20991 0.36667 -0.32571 11 5 C 1S -0.12859 -0.01856 0.05140 0.03218 -0.14518 12 1PX 0.14952 -0.07353 -0.01638 -0.13683 0.04000 13 1PY 0.21223 -0.23736 0.08462 -0.07594 0.14668 14 1PZ 0.18876 -0.25255 -0.02686 -0.23822 -0.06347 15 6 H 1S -0.12431 0.26836 -0.01039 0.19543 0.14782 16 7 H 1S 0.37439 -0.27118 0.00201 -0.19458 0.19172 17 8 C 1S -0.12640 0.04603 -0.28327 -0.06855 0.03474 18 1PX 0.11446 -0.02570 0.01729 0.02587 -0.19949 19 1PY -0.02089 0.04421 -0.01990 0.15816 -0.03647 20 1PZ -0.08088 0.31880 0.08082 0.14722 0.01502 21 9 H 1S 0.21500 -0.23375 0.16108 -0.03321 -0.16137 22 10 H 1S 0.03814 0.25057 0.25764 0.18216 -0.06392 23 11 C 1S -0.12865 0.01846 -0.05141 0.03204 0.14526 24 1PX -0.14931 -0.07368 -0.01648 0.13682 0.03995 25 1PY 0.21187 0.23751 -0.08459 -0.07584 -0.14674 26 1PZ -0.18850 -0.25288 -0.02701 0.23814 -0.06360 27 12 H 1S -0.12395 -0.26859 0.01024 0.19543 -0.14797 28 13 H 1S 0.37399 0.27155 -0.00189 -0.19439 -0.19174 29 14 C 1S -0.12633 -0.04597 0.28334 -0.06849 -0.03448 30 1PX -0.11454 -0.02573 0.01735 -0.02597 -0.19936 31 1PY -0.02085 -0.04424 0.01985 0.15813 0.03652 32 1PZ 0.08080 0.31906 0.08079 -0.14705 0.01516 33 15 H 1S 0.21498 0.23392 -0.16118 -0.03310 0.16119 34 16 H 1S 0.03820 -0.25080 -0.25765 0.18199 0.06364 31 32 33 34 V V V V Eigenvalues -- 0.23942 0.24170 0.24413 0.24682 1 1 C 1S -0.14769 0.06196 0.05007 0.23638 2 1PX 0.14457 -0.09673 -0.04285 0.23024 3 1PY -0.02927 0.23130 0.03687 0.20096 4 1PZ 0.02343 -0.01039 -0.02338 0.01845 5 2 C 1S -0.14756 -0.06210 0.04978 -0.23644 6 1PX -0.14486 -0.09688 0.04309 0.23017 7 1PY -0.02937 -0.23138 0.03653 -0.20101 8 1PZ -0.02345 -0.01046 0.02340 0.01836 9 3 H 1S 0.18915 -0.24401 -0.07400 -0.18782 10 4 H 1S 0.18929 0.24422 -0.07369 0.18790 11 5 C 1S -0.00625 -0.38456 -0.36174 0.11631 12 1PX 0.05952 0.00722 0.12252 0.05373 13 1PY -0.01818 0.10889 0.09229 -0.10922 14 1PZ 0.08650 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0.00120 -0.00287 1.01836 5 2 C 1S 0.32665 0.50995 -0.02055 0.03228 1.10973 6 1PX -0.50996 -0.59495 0.00846 -0.10647 0.04116 7 1PY -0.02049 -0.00836 0.13179 -0.00159 0.04519 8 1PZ -0.03231 -0.10645 0.00144 0.96761 0.00066 9 3 H 1S 0.56867 -0.41783 0.68304 -0.03006 -0.01954 10 4 H 1S -0.01954 -0.01719 0.00672 -0.00170 0.56868 11 5 C 1S -0.00004 -0.00431 0.00578 0.00311 -0.02270 12 1PX -0.00662 0.01039 -0.01065 0.00757 -0.00672 13 1PY -0.00628 0.01222 0.01735 0.00775 -0.01596 14 1PZ -0.00628 0.00396 -0.00014 -0.00845 0.01130 15 6 H 1S -0.00162 0.00380 0.00191 -0.00794 0.00057 16 7 H 1S 0.03628 -0.02946 -0.04841 0.00416 0.00967 17 8 C 1S 0.23081 -0.21613 -0.37394 -0.01541 0.00064 18 1PX 0.28237 -0.15610 -0.38493 -0.02512 -0.00968 19 1PY 0.39317 -0.34604 -0.46652 -0.02617 -0.00126 20 1PZ 0.03089 -0.03046 -0.04559 0.14616 0.00112 21 9 H 1S -0.00584 -0.00458 0.00487 0.02945 0.02909 22 10 H 1S -0.00016 0.00176 0.00216 -0.04105 0.01569 23 11 C 1S -0.02270 -0.00740 0.01465 0.01527 -0.00004 24 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0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.99958 7 1PY 0.00000 1.02897 8 1PZ 0.00000 0.00000 1.01836 9 3 H 1S 0.00000 0.00000 0.00000 0.86797 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.86797 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 C 1S 1.08549 12 1PX 0.00000 1.00757 13 1PY 0.00000 0.00000 1.03963 14 1PZ 0.00000 0.00000 0.00000 1.11257 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.86755 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.87796 17 8 C 1S 0.00000 1.08176 18 1PX 0.00000 0.00000 1.05374 19 1PY 0.00000 0.00000 0.00000 0.98994 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.13076 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.86746 22 10 H 1S 0.00000 0.86094 23 11 C 1S 0.00000 0.00000 1.08549 24 1PX 0.00000 0.00000 0.00000 1.00756 25 1PY 0.00000 0.00000 0.00000 0.00000 1.03963 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11258 27 12 H 1S 0.00000 0.86755 28 13 H 1S 0.00000 0.00000 0.87796 29 14 C 1S 0.00000 0.00000 0.00000 1.08176 30 1PX 0.00000 0.00000 0.00000 0.00000 1.05374 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 0.98993 32 1PZ 0.00000 1.13076 33 15 H 1S 0.00000 0.00000 0.86746 34 16 H 1S 0.00000 0.00000 0.00000 0.86094 Gross orbital populations: 1 1 1 C 1S 1.10973 2 1PX 0.99957 3 1PY 1.02898 4 1PZ 1.01836 5 2 C 1S 1.10973 6 1PX 0.99958 7 1PY 1.02897 8 1PZ 1.01836 9 3 H 1S 0.86797 10 4 H 1S 0.86797 11 5 C 1S 1.08549 12 1PX 1.00757 13 1PY 1.03963 14 1PZ 1.11257 15 6 H 1S 0.86755 16 7 H 1S 0.87796 17 8 C 1S 1.08176 18 1PX 1.05374 19 1PY 0.98994 20 1PZ 1.13076 21 9 H 1S 0.86746 22 10 H 1S 0.86094 23 11 C 1S 1.08549 24 1PX 1.00756 25 1PY 1.03963 26 1PZ 1.11258 27 12 H 1S 0.86755 28 13 H 1S 0.87796 29 14 C 1S 1.08176 30 1PX 1.05374 31 1PY 0.98993 32 1PZ 1.13076 33 15 H 1S 0.86746 34 16 H 1S 0.86094 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.156642 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.156645 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.867975 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.867973 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.245266 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867553 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 0.877962 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.256196 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.867464 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.860940 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.245269 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867553 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.877962 0.000000 0.000000 0.000000 14 C 0.000000 4.256196 0.000000 0.000000 15 H 0.000000 0.000000 0.867462 0.000000 16 H 0.000000 0.000000 0.000000 0.860940 Mulliken charges: 1 1 C -0.156642 2 C -0.156645 3 H 0.132025 4 H 0.132027 5 C -0.245266 6 H 0.132447 7 H 0.122038 8 C -0.256196 9 H 0.132536 10 H 0.139060 11 C -0.245269 12 H 0.132447 13 H 0.122038 14 C -0.256196 15 H 0.132538 16 H 0.139060 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024617 2 C -0.024618 5 C 0.009219 8 C 0.015399 11 C 0.009215 14 C 0.015402 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.3717 Z= 0.0001 Tot= 0.3717 N-N= 1.464418649503D+02 E-N=-2.509586017021D+02 KE=-2.116775023783D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.074190 -1.102628 2 O -0.949928 -0.977659 3 O -0.943722 -0.961581 4 O -0.789549 -0.800004 5 O -0.765559 -0.783392 6 O -0.643676 -0.666765 7 O -0.613941 -0.609341 8 O -0.552653 -0.577857 9 O -0.528773 -0.535133 10 O -0.508131 -0.473784 11 O -0.486565 -0.479527 12 O -0.478256 -0.493953 13 O -0.472668 -0.473763 14 O -0.418428 -0.440377 15 O -0.411938 -0.427106 16 O -0.401298 -0.410097 17 O -0.345599 -0.370909 18 V 0.055737 -0.251853 19 V 0.151705 -0.185179 20 V 0.153763 -0.180237 21 V 0.169448 -0.180541 22 V 0.173648 -0.189193 23 V 0.182562 -0.194464 24 V 0.209049 -0.223869 25 V 0.213399 -0.229220 26 V 0.218697 -0.234944 27 V 0.224119 -0.217973 28 V 0.228368 -0.225502 29 V 0.233953 -0.211884 30 V 0.237615 -0.187452 31 V 0.239423 -0.235692 32 V 0.241700 -0.235148 33 V 0.244134 -0.229702 34 V 0.246818 -0.202488 Total kinetic energy from orbitals=-2.116775023783D+01 1|1| IMPERIAL COLLEGE-CHWS-286|FOpt|RPM6|ZDO|C6H10|DY815|20-Feb-2018|0 ||# opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop =full||Title Card Required||0,1|C,-3.2801140079,-0.8984190426,-0.23149 32003|C,-1.9740275353,-0.7976456349,-0.4988014489|H,-3.8013814508,-1.8 527406258,-0.2805410559|H,-1.3806314284,-1.6644682647,-0.7839725463|C, -3.4628777279,1.6188729199,-0.123013172|H,-3.5405532765,1.8399241026,- 1.2049775451|H,-3.9984503584,2.4315647237,0.399572543|C,-4.1327668264, 0.2678515377,0.1750866706|H,-5.1143499845,0.2169064635,-0.3361213072|H ,-4.3499098608,0.1865515561,1.2610627634|C,-1.9861495779,1.6009243743, 0.2941933623|H,-1.910468904,1.4296849908,1.385317606|H,-1.52179053,2.5 844985688,0.1009320504|C,-1.2189553652,0.4986390459,-0.4536186442|H,-0 .2293756982,0.345178995,0.0202511113|H,-1.0113725778,0.8242218997,-1.4 948126771||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0061851|RMSD=2.913 e-009|RMSF=6.901e-006|Dipole=-0.0057107,0.1437219,0.0263145|PG=C01 [X( C6H10)]||@ THE VALUE OF PHILOSOPHY IS, IN FACT, TO BE SOUGHT LARGELY IN ITS VERY UNCERTAINTY. THE MAN WHO HAS NO TINCTURE OF PHILOSOPHY GOES THROUGH LIFE IMPRISONED IN THE PREJUDICES DERIVED FROM COMMON SENSE, FROM THE HABITUAL BELIEFS OF HIS AGE OR HIS NATION, AND FROM CONVICTIONS WHICH HAVE GROWN UP IN HIS MIND WITHOUT THE CO-OPERATION OR CONSENT OF HIS DELIBERATE REASON. TO SUCH A MAN THE WORLD TENDS TO BE DEFINITE, FINITE, OBVIOUS; COMMON OBJECTS ROUSE NO QUESTIONS, AND UNFAMILIAR POSSIBILITIES ARE CONTEMPTUOUSLY REJECTED. -- BERTRAND RUSSELL Job cpu time: 0 days 0 hours 2 minutes 51.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 17:39:59 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 1\pro1-PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.2801140079,-0.8984190426,-0.2314932003 C,0,-1.9740275353,-0.7976456349,-0.4988014489 H,0,-3.8013814508,-1.8527406258,-0.2805410559 H,0,-1.3806314284,-1.6644682647,-0.7839725463 C,0,-3.4628777279,1.6188729199,-0.123013172 H,0,-3.5405532765,1.8399241026,-1.2049775451 H,0,-3.9984503584,2.4315647237,0.399572543 C,0,-4.1327668264,0.2678515377,0.1750866706 H,0,-5.1143499845,0.2169064635,-0.3361213072 H,0,-4.3499098608,0.1865515561,1.2610627634 C,0,-1.9861495779,1.6009243743,0.2941933623 H,0,-1.910468904,1.4296849908,1.385317606 H,0,-1.52179053,2.5844985688,0.1009320504 C,0,-1.2189553652,0.4986390459,-0.4536186442 H,0,-0.2293756982,0.345178995,0.0202511113 H,0,-1.0113725778,0.8242218997,-1.4948126771 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.337 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0885 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.5008 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0885 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.5008 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.107 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.1047 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.5372 calculate D2E/DX2 analytically ! ! R9 R(5,11) 1.5346 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.1079 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.1105 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.1071 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.1047 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.5372 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.1079 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.1105 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 121.6612 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 123.4074 calculate D2E/DX2 analytically ! ! A3 A(3,1,8) 114.9248 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 121.6627 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 123.4056 calculate D2E/DX2 analytically ! ! A6 A(4,2,14) 114.925 calculate D2E/DX2 analytically ! ! A7 A(6,5,7) 106.3451 calculate D2E/DX2 analytically ! ! A8 A(6,5,8) 109.5394 calculate D2E/DX2 analytically ! ! A9 A(6,5,11) 109.6062 calculate D2E/DX2 analytically ! ! A10 A(7,5,8) 110.0938 calculate D2E/DX2 analytically ! ! A11 A(7,5,11) 110.2741 calculate D2E/DX2 analytically ! ! A12 A(8,5,11) 110.8762 calculate D2E/DX2 analytically ! ! A13 A(1,8,5) 112.511 calculate D2E/DX2 analytically ! ! A14 A(1,8,9) 110.0361 calculate D2E/DX2 analytically ! ! A15 A(1,8,10) 108.6104 calculate D2E/DX2 analytically ! ! A16 A(5,8,9) 109.6968 calculate D2E/DX2 analytically ! ! A17 A(5,8,10) 109.8293 calculate D2E/DX2 analytically ! ! A18 A(9,8,10) 105.9402 calculate D2E/DX2 analytically ! ! A19 A(5,11,12) 109.6051 calculate D2E/DX2 analytically ! ! A20 A(5,11,13) 110.2739 calculate D2E/DX2 analytically ! ! A21 A(5,11,14) 110.8791 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 106.344 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 109.5389 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 110.0938 calculate D2E/DX2 analytically ! ! A25 A(2,14,11) 112.5139 calculate D2E/DX2 analytically ! ! A26 A(2,14,15) 110.0366 calculate D2E/DX2 analytically ! ! A27 A(2,14,16) 108.6053 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 109.6975 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 109.8274 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 105.9431 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 0.4916 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,14) 179.5064 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,4) 179.5143 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,14) -1.471 calculate D2E/DX2 analytically ! ! D5 D(2,1,8,5) 15.9318 calculate D2E/DX2 analytically ! ! D6 D(2,1,8,9) 138.5803 calculate D2E/DX2 analytically ! ! D7 D(2,1,8,10) -105.8722 calculate D2E/DX2 analytically ! ! D8 D(3,1,8,5) -164.9855 calculate D2E/DX2 analytically ! ! D9 D(3,1,8,9) -42.337 calculate D2E/DX2 analytically ! ! D10 D(3,1,8,10) 73.2105 calculate D2E/DX2 analytically ! ! D11 D(1,2,14,11) 15.9171 calculate D2E/DX2 analytically ! ! D12 D(1,2,14,15) 138.5689 calculate D2E/DX2 analytically ! ! D13 D(1,2,14,16) -105.8827 calculate D2E/DX2 analytically ! ! D14 D(4,2,14,11) -165.0076 calculate D2E/DX2 analytically ! ! D15 D(4,2,14,15) -42.3557 calculate D2E/DX2 analytically ! ! D16 D(4,2,14,16) 73.1926 calculate D2E/DX2 analytically ! ! D17 D(6,5,8,1) 76.8687 calculate D2E/DX2 analytically ! ! D18 D(6,5,8,9) -45.9706 calculate D2E/DX2 analytically ! ! D19 D(6,5,8,10) -162.022 calculate D2E/DX2 analytically ! ! D20 D(7,5,8,1) -166.5285 calculate D2E/DX2 analytically ! ! D21 D(7,5,8,9) 70.6323 calculate D2E/DX2 analytically ! ! D22 D(7,5,8,10) -45.4192 calculate D2E/DX2 analytically ! ! D23 D(11,5,8,1) -44.2242 calculate D2E/DX2 analytically ! ! D24 D(11,5,8,9) -167.0635 calculate D2E/DX2 analytically ! ! D25 D(11,5,8,10) 76.8851 calculate D2E/DX2 analytically ! ! D26 D(6,5,11,12) 177.215 calculate D2E/DX2 analytically ! ! D27 D(6,5,11,13) 60.4699 calculate D2E/DX2 analytically ! ! D28 D(6,5,11,14) -61.7311 calculate D2E/DX2 analytically ! ! D29 D(7,5,11,12) 60.4677 calculate D2E/DX2 analytically ! ! D30 D(7,5,11,13) -56.2774 calculate D2E/DX2 analytically ! ! D31 D(7,5,11,14) -178.4784 calculate D2E/DX2 analytically ! ! D32 D(8,5,11,12) -61.7315 calculate D2E/DX2 analytically ! ! D33 D(8,5,11,13) -178.4766 calculate D2E/DX2 analytically ! ! D34 D(8,5,11,14) 59.3223 calculate D2E/DX2 analytically ! ! D35 D(5,11,14,2) -44.2114 calculate D2E/DX2 analytically ! ! D36 D(5,11,14,15) -167.0538 calculate D2E/DX2 analytically ! ! D37 D(5,11,14,16) 76.8919 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,2) 76.8815 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) -45.9608 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) -162.0151 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,2) -166.5174 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) 70.6403 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) -45.414 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.280114 -0.898419 -0.231493 2 6 0 -1.974028 -0.797646 -0.498801 3 1 0 -3.801381 -1.852741 -0.280541 4 1 0 -1.380631 -1.664468 -0.783973 5 6 0 -3.462878 1.618873 -0.123013 6 1 0 -3.540553 1.839924 -1.204978 7 1 0 -3.998450 2.431565 0.399573 8 6 0 -4.132767 0.267852 0.175087 9 1 0 -5.114350 0.216906 -0.336121 10 1 0 -4.349910 0.186552 1.261063 11 6 0 -1.986150 1.600924 0.294193 12 1 0 -1.910469 1.429685 1.385318 13 1 0 -1.521791 2.584499 0.100932 14 6 0 -1.218955 0.498639 -0.453619 15 1 0 -0.229376 0.345179 0.020251 16 1 0 -1.011373 0.824222 -1.494813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336963 0.000000 3 H 1.088511 2.121340 0.000000 4 H 2.121344 1.088496 2.479702 0.000000 5 C 2.526248 2.863120 3.491633 3.943722 0.000000 6 H 2.917880 3.147930 3.815545 4.138028 1.107043 7 H 3.464541 3.915758 4.342426 5.003123 1.104718 8 C 1.500837 2.499913 2.194157 3.496842 1.537164 9 H 2.149260 3.304150 2.451615 4.204854 2.176760 10 H 2.132920 3.116181 2.614601 4.052784 2.180375 11 C 2.863112 2.526287 3.943753 3.491688 1.534637 12 H 3.148027 2.918038 4.138231 3.815800 2.172746 13 H 3.915728 3.464549 5.003114 4.342430 2.179542 14 C 2.499897 1.500843 3.496837 2.194153 2.529706 15 H 3.304076 2.149250 4.204825 2.451703 3.478269 16 H 3.116192 2.132885 4.052744 2.614426 2.919449 6 7 8 9 10 6 H 0.000000 7 H 1.770392 0.000000 8 C 2.174099 2.179470 0.000000 9 H 2.421969 2.586733 1.107896 0.000000 10 H 3.077345 2.430180 1.110453 1.770957 0.000000 11 C 2.172741 2.179546 2.529671 3.478281 2.919358 12 H 3.087896 2.516967 2.784443 3.833932 2.740747 13 H 2.516981 2.499284 3.491354 4.324696 3.885140 14 C 2.784493 3.491379 2.989788 3.907336 3.583351 15 H 3.833973 4.324675 3.907226 4.899636 4.306225 16 H 2.740878 3.885213 3.583464 4.306486 4.375763 11 12 13 14 15 11 C 0.000000 12 H 1.107069 0.000000 13 H 1.104716 1.770399 0.000000 14 C 1.537154 2.174103 2.179460 0.000000 15 H 2.176740 2.421907 2.586774 1.107868 0.000000 16 H 2.180367 3.077354 2.430124 1.110486 1.770994 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 -0.666937 1.307068 -0.043975 2 6 0 0.667129 1.306993 0.043996 3 1 0 -1.236748 2.233596 -0.085418 4 1 0 1.237044 2.233428 0.085674 5 6 0 -0.701074 -1.193722 0.312134 6 1 0 -0.616398 -1.218992 1.415645 7 1 0 -1.249617 -2.107497 0.021413 8 6 0 -1.490498 0.054355 -0.114467 9 1 0 -2.394572 0.158393 0.517403 10 1 0 -1.858227 -0.069918 -1.154869 11 6 0 0.700890 -1.193851 -0.312049 12 1 0 0.616186 -1.219267 -1.415581 13 1 0 1.249303 -2.107669 -0.021230 14 6 0 1.490522 0.054154 0.114341 15 1 0 2.394486 0.158057 -0.517659 16 1 0 1.858357 -0.070110 1.154742 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7112684 4.5412960 2.5447782 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.260328987300 2.470000061863 -0.083100724583 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 1.260690330396 2.469858628119 0.083139848340 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H3 Shell 3 S 6 bf 9 - 9 -2.337114466297 4.220883870258 -0.161416833931 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H4 Shell 4 S 6 bf 10 - 10 2.337675264975 4.220566991036 0.161901097386 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C5 Shell 5 SP 6 bf 11 - 14 -1.324838712098 -2.255807937489 0.589848575384 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H6 Shell 6 S 6 bf 15 - 15 -1.164822521266 -2.303561545702 2.675181065963 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 16 - 16 -2.361433039899 -3.982592158529 0.040464760718 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 -2.816632621023 0.102715319592 -0.216311579907 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 -4.525085232821 0.299320156564 0.977750560577 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 -3.511540387796 -0.132126523071 -2.182386331922 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 1.324490133501 -2.256050613350 -0.589687468129 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 1.164422636837 -2.304080154591 -2.675059846235 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 2.360841095404 -3.982917303119 -0.040118011915 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 29 - 32 2.816677846467 0.102336641434 0.216072993994 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 4.524922610226 0.298683591163 -0.978233157101 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 3.511786100985 -0.132489525023 2.182146825861 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 146.4418649503 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\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 1\pro1-PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.618508158445E-02 A.U. after 2 cycles NFock= 1 Conv=0.38D-09 -V/T= 0.9997 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=2.68D-01 Max=3.40D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.61D-02 Max=1.87D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=7.25D-03 Max=5.60D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.36D-04 Max=4.58D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.06D-04 Max=5.22D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.71D-05 Max=8.41D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.21D-06 Max=1.09D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=2.72D-07 Max=1.30D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=3.18D-08 Max=1.37D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.00D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 42.70 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 -- -1.07419 -0.94993 -0.94372 -0.78955 -0.76556 Alpha occ. eigenvalues -- -0.64368 -0.61394 -0.55265 -0.52877 -0.50813 Alpha occ. eigenvalues -- -0.48656 -0.47826 -0.47267 -0.41843 -0.41194 Alpha occ. eigenvalues -- -0.40130 -0.34560 Alpha virt. eigenvalues -- 0.05574 0.15171 0.15376 0.16945 0.17365 Alpha virt. eigenvalues -- 0.18256 0.20905 0.21340 0.21870 0.22412 Alpha virt. eigenvalues -- 0.22837 0.23395 0.23761 0.23942 0.24170 Alpha virt. eigenvalues -- 0.24413 0.24682 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07419 -0.94993 -0.94372 -0.78955 -0.76556 1 1 C 1S 0.33878 -0.20494 0.45373 -0.18037 0.25647 2 1PX 0.06329 0.16369 0.13817 -0.22766 -0.18868 3 1PY -0.09562 0.08123 0.05781 -0.17467 0.01229 4 1PZ 0.00420 0.00984 0.00670 -0.01887 -0.04221 5 2 C 1S 0.33877 0.20519 0.45362 -0.18042 -0.25642 6 1PX -0.06330 0.16360 -0.13824 0.22760 -0.18875 7 1PY -0.09561 -0.08122 0.05786 -0.17470 -0.01222 8 1PZ -0.00420 0.00984 -0.00669 0.01882 -0.04222 9 3 H 1S 0.10638 -0.10331 0.19808 -0.09723 0.18344 10 4 H 1S 0.10638 0.10342 0.19803 -0.09726 -0.18343 11 5 C 1S 0.37251 -0.22653 -0.36340 -0.20713 -0.36620 12 1PX 0.04601 0.15027 -0.06397 -0.15557 0.16482 13 1PY 0.07606 -0.07419 0.06414 0.15983 0.05110 14 1PZ -0.04221 0.00838 0.02667 -0.00499 -0.11793 15 6 H 1S 0.15404 -0.08950 -0.15302 -0.10281 -0.22759 16 7 H 1S 0.13758 -0.11155 -0.18049 -0.12504 -0.22125 17 8 C 1S 0.35176 -0.47038 0.01448 0.37329 0.06231 18 1PX 0.09827 0.01247 0.01794 -0.14534 -0.01418 19 1PY -0.01020 -0.00207 0.18625 0.02907 0.26154 20 1PZ 0.01706 -0.01386 -0.01430 -0.02722 -0.08792 21 9 H 1S 0.12827 -0.22265 0.00412 0.22803 0.01974 22 10 H 1S 0.13933 -0.20671 -0.00145 0.20598 0.06216 23 11 C 1S 0.37250 0.22634 -0.36352 -0.20704 0.36624 24 1PX -0.04600 0.15033 0.06390 0.15562 0.16478 25 1PY 0.07607 0.07421 0.06409 0.15980 -0.05116 26 1PZ 0.04220 0.00835 -0.02668 0.00493 -0.11793 27 12 H 1S 0.15403 0.08942 -0.15307 -0.10275 0.22760 28 13 H 1S 0.13758 0.11145 -0.18055 -0.12500 0.22128 29 14 C 1S 0.35175 0.47040 0.01423 0.37327 -0.06239 30 1PX -0.09827 0.01246 -0.01792 0.14534 -0.01426 31 1PY -0.01018 0.00216 0.18625 0.02900 -0.26156 32 1PZ -0.01705 -0.01385 0.01431 0.02716 -0.08792 33 15 H 1S 0.12828 0.22266 0.00400 0.22803 -0.01979 34 16 H 1S 0.13932 0.20671 -0.00156 0.20595 -0.06221 6 7 8 9 10 O O O O O Eigenvalues -- -0.64368 -0.61394 -0.55265 -0.52877 -0.50813 1 1 C 1S 0.25452 0.01574 0.14196 -0.00075 -0.00381 2 1PX -0.17416 -0.18378 -0.06958 0.06673 0.46465 3 1PY 0.09998 0.36181 0.11030 0.01711 0.04191 4 1PZ 0.06530 -0.01100 -0.15676 0.08708 0.01315 5 2 C 1S -0.25454 0.01573 -0.14195 -0.00063 -0.00380 6 1PX -0.17414 0.18381 -0.06969 -0.06666 -0.46464 7 1PY -0.10001 0.36179 -0.11025 0.01722 0.04192 8 1PZ 0.06526 0.01107 -0.15684 -0.08698 -0.01316 9 3 H 1S 0.23656 0.27345 0.17101 -0.01772 -0.16176 10 4 H 1S -0.23658 0.27344 -0.17104 -0.01758 -0.16178 11 5 C 1S 0.13324 0.01385 0.12673 0.00849 -0.04562 12 1PX 0.06075 -0.12893 -0.14907 -0.20582 -0.30956 13 1PY -0.05466 -0.26608 -0.16448 0.14207 -0.02830 14 1PZ 0.29151 0.03627 -0.23886 0.26223 -0.05537 15 6 H 1S 0.25369 0.03050 -0.11167 0.17187 -0.07831 16 7 H 1S 0.02318 0.19012 0.25645 -0.05760 0.11952 17 8 C 1S -0.16409 0.00407 -0.11728 -0.00853 0.02499 18 1PX 0.11779 -0.31390 0.20611 -0.04377 -0.11101 19 1PY 0.16420 -0.00019 -0.06496 -0.06019 -0.30166 20 1PZ 0.19086 -0.01226 -0.25305 0.44374 -0.10581 21 9 H 1S -0.05866 0.16966 -0.28152 0.20108 0.01255 22 10 H 1S -0.22969 0.08178 0.06680 -0.28341 0.13601 23 11 C 1S -0.13325 0.01386 -0.12673 0.00858 -0.04562 24 1PX 0.06079 0.12890 -0.14894 0.20591 0.30959 25 1PY 0.05473 -0.26611 0.16449 0.14189 -0.02828 26 1PZ 0.29147 -0.03622 -0.23903 -0.26216 0.05545 27 12 H 1S -0.25367 0.03049 0.11176 0.17183 -0.07837 28 13 H 1S -0.02320 0.19013 -0.25645 -0.05744 0.11952 29 14 C 1S 0.16411 0.00408 0.11727 -0.00862 0.02501 30 1PX 0.11777 0.31390 0.20617 0.04359 0.11089 31 1PY -0.16419 -0.00025 0.06490 -0.06023 -0.30169 32 1PZ 0.19079 0.01228 -0.25335 -0.44361 0.10578 33 15 H 1S 0.05867 0.16963 0.28168 0.20092 0.01250 34 16 H 1S 0.22964 0.08182 -0.06696 -0.28340 0.13598 11 12 13 14 15 O O O O O Eigenvalues -- -0.48656 -0.47826 -0.47267 -0.41843 -0.41194 1 1 C 1S -0.07102 0.03485 0.04213 -0.00510 0.02503 2 1PX -0.04367 -0.03533 -0.00527 0.11820 -0.23175 3 1PY 0.33654 0.07331 -0.28153 0.00762 -0.03078 4 1PZ -0.00829 0.26866 0.01330 0.06572 0.00277 5 2 C 1S -0.07106 -0.03480 -0.04213 -0.00509 0.02503 6 1PX 0.04367 -0.03540 -0.00531 -0.11819 0.23174 7 1PY 0.33648 -0.07365 0.28154 0.00754 -0.03064 8 1PZ 0.00859 0.26864 0.01335 -0.06575 -0.00283 9 3 H 1S 0.19569 0.07630 -0.16575 -0.05348 0.10151 10 4 H 1S 0.19561 -0.07647 0.16572 -0.05355 0.10164 11 5 C 1S 0.06607 -0.01047 0.04029 0.03224 0.00501 12 1PX 0.09562 -0.15592 -0.00813 0.27637 -0.36242 13 1PY 0.39101 0.03166 0.28862 -0.04193 0.00615 14 1PZ -0.08594 -0.31737 -0.03398 -0.39005 -0.24464 15 6 H 1S -0.02933 -0.24709 -0.01010 -0.29077 -0.23051 16 7 H 1S -0.23247 0.09844 -0.15578 0.01632 0.20821 17 8 C 1S 0.01579 -0.01635 0.09652 0.01737 0.03027 18 1PX 0.04410 0.01601 0.45967 -0.16613 0.29137 19 1PY -0.32314 -0.09580 -0.00640 0.00868 -0.07672 20 1PZ -0.03163 0.35521 0.04763 0.24068 0.11468 21 9 H 1S -0.05382 0.12872 -0.21944 0.23890 -0.13752 22 10 H 1S 0.04737 -0.25466 -0.09841 -0.14009 -0.15123 23 11 C 1S 0.06606 0.01041 -0.04031 0.03224 0.00502 24 1PX -0.09570 -0.15575 -0.00810 -0.27637 0.36244 25 1PY 0.39105 -0.03198 -0.28864 -0.04200 0.00631 26 1PZ 0.08562 -0.31737 -0.03394 0.39010 0.24466 27 12 H 1S -0.02913 0.24706 0.01008 -0.29080 -0.23053 28 13 H 1S -0.23259 -0.09821 0.15581 0.01645 0.20810 29 14 C 1S 0.01581 0.01634 -0.09652 0.01737 0.03027 30 1PX -0.04410 0.01604 0.45969 0.16610 -0.29140 31 1PY -0.32307 0.09601 0.00628 0.00880 -0.07687 32 1PZ 0.03190 0.35517 0.04762 -0.24068 -0.11471 33 15 H 1S -0.05389 -0.12871 0.21942 0.23890 -0.13750 34 16 H 1S 0.04756 0.25461 0.09846 -0.14009 -0.15126 16 17 18 19 20 O O V V V Eigenvalues -- -0.40130 -0.34560 0.05574 0.15171 0.15376 1 1 C 1S 0.00561 0.00024 0.00088 -0.09780 -0.01333 2 1PX -0.02663 -0.03994 -0.04916 0.10116 0.11277 3 1PY -0.33267 0.00753 -0.00020 0.27048 0.02625 4 1PZ 0.03185 0.62642 0.68991 0.03733 -0.00040 5 2 C 1S -0.00562 -0.00025 0.00091 -0.09782 0.01315 6 1PX -0.02675 -0.03995 0.04918 -0.10135 0.11258 7 1PY 0.33267 -0.00765 -0.00008 0.27054 -0.02575 8 1PZ 0.03190 0.62642 -0.68991 -0.03727 -0.00044 9 3 H 1S -0.24173 0.00386 0.00200 -0.15891 0.07859 10 4 H 1S 0.24164 -0.00386 0.00198 -0.15876 -0.07890 11 5 C 1S -0.01654 -0.00369 -0.02056 0.11110 0.05672 12 1PX 0.00518 0.04034 0.01801 -0.13168 0.54867 13 1PY -0.33764 -0.03787 -0.03033 0.30839 -0.19236 14 1PZ -0.04186 0.04004 0.01118 -0.08387 -0.09616 15 6 H 1S -0.03865 0.04044 0.00443 0.00865 0.00176 16 7 H 1S 0.24243 0.00106 -0.00174 0.14602 0.08010 17 8 C 1S 0.00211 -0.00039 0.00801 -0.01878 0.11413 18 1PX 0.00707 0.01551 0.00964 -0.01703 0.23297 19 1PY 0.38143 -0.00597 -0.01533 0.47181 -0.17626 20 1PZ 0.03444 -0.21400 -0.01014 -0.06434 0.06423 21 9 H 1S 0.04345 -0.13319 -0.08199 -0.01088 0.13892 22 10 H 1S -0.06510 0.18920 0.11215 0.00746 0.03369 23 11 C 1S 0.01655 0.00367 -0.02054 0.11122 -0.05650 24 1PX 0.00495 0.04033 -0.01798 0.13066 0.54896 25 1PY 0.33760 0.03782 -0.03029 0.30800 0.19288 26 1PZ -0.04187 0.04005 -0.01117 0.08402 -0.09603 27 12 H 1S 0.03864 -0.04045 0.00443 0.00866 -0.00174 28 13 H 1S -0.24252 -0.00103 -0.00176 0.14617 -0.07981 29 14 C 1S -0.00211 0.00039 0.00799 -0.01856 -0.11418 30 1PX 0.00723 0.01549 -0.00962 0.01665 0.23305 31 1PY -0.38138 0.00599 -0.01534 0.47146 0.17715 32 1PZ 0.03441 -0.21402 0.01015 0.06420 0.06435 33 15 H 1S -0.04329 0.13321 -0.08200 -0.01061 -0.13892 34 16 H 1S 0.06510 -0.18921 0.11214 0.00752 -0.03372 21 22 23 24 25 V V V V V Eigenvalues -- 0.16945 0.17365 0.18256 0.20905 0.21340 1 1 C 1S 0.17026 0.16452 -0.10562 0.05472 0.03605 2 1PX -0.17944 -0.12864 0.29064 0.17635 -0.01772 3 1PY -0.22463 -0.28736 0.15673 -0.03100 -0.01947 4 1PZ -0.02121 0.02394 0.00930 0.03865 -0.08696 5 2 C 1S -0.17037 0.16444 0.10556 -0.05481 0.03614 6 1PX -0.17949 0.12860 0.29057 0.17630 0.01775 7 1PY 0.22484 -0.28728 -0.15666 0.03086 -0.01956 8 1PZ -0.02115 -0.02399 0.00931 0.03864 0.08696 9 3 H 1S -0.05044 0.05806 0.13514 0.07803 -0.02218 10 4 H 1S 0.05040 0.05805 -0.13517 -0.07785 -0.02222 11 5 C 1S -0.20447 0.12848 -0.19089 -0.10853 0.02822 12 1PX -0.07810 -0.12110 -0.18680 -0.21428 0.07803 13 1PY -0.25413 0.23916 -0.08556 -0.21033 0.07325 14 1PZ 0.23651 -0.11056 0.29497 -0.10257 0.15193 15 6 H 1S -0.11206 0.03985 -0.18306 0.22309 -0.18734 16 7 H 1S -0.03366 0.01096 0.09410 -0.23158 0.12311 17 8 C 1S 0.01162 -0.25467 0.14208 0.01919 -0.01401 18 1PX -0.04324 -0.40703 0.26209 0.17432 -0.15924 19 1PY -0.43479 -0.04394 0.12542 -0.05002 0.01460 20 1PZ 0.08188 -0.14251 0.14926 -0.26773 0.38581 21 9 H 1S -0.07347 -0.06494 -0.00755 0.29032 -0.34332 22 10 H 1S 0.00867 -0.10245 0.16306 -0.22865 0.33447 23 11 C 1S 0.20438 0.12869 0.19084 0.10850 0.02830 24 1PX -0.07814 0.12099 -0.18683 -0.21431 -0.07803 25 1PY 0.25402 0.23934 0.08552 0.21047 0.07335 26 1PZ 0.23642 0.11077 0.29494 -0.10271 -0.15196 27 12 H 1S 0.11206 0.03998 0.18307 -0.22319 -0.18741 28 13 H 1S 0.03365 0.01095 -0.09412 0.23177 0.12314 29 14 C 1S -0.01147 -0.25471 -0.14197 -0.01933 -0.01418 30 1PX -0.04342 0.40709 0.26194 0.17419 0.15921 31 1PY 0.43483 -0.04377 -0.12545 0.04999 0.01454 32 1PZ 0.08176 0.14257 0.14922 -0.26768 -0.38580 33 15 H 1S 0.07350 -0.06487 0.00761 -0.29011 -0.34320 34 16 H 1S -0.00860 -0.10254 -0.16309 0.22869 0.33454 26 27 28 29 30 V V V V V Eigenvalues -- 0.21870 0.22412 0.22837 0.23395 0.23761 1 1 C 1S -0.14901 -0.04732 0.43915 -0.23758 0.07815 2 1PX 0.10279 0.01386 0.26852 0.19628 0.32207 3 1PY -0.15997 0.02586 0.01149 -0.16104 -0.32295 4 1PZ 0.02449 -0.02537 0.01023 -0.01094 0.01676 5 2 C 1S -0.14901 0.04722 -0.43906 -0.23778 -0.07819 6 1PX -0.10292 0.01378 0.26859 -0.19602 0.32205 7 1PY -0.15990 -0.02592 -0.01145 -0.16092 0.32294 8 1PZ -0.02453 -0.02542 0.01022 0.01091 0.01680 9 3 H 1S 0.28716 0.02386 -0.21005 0.36672 0.32575 10 4 H 1S 0.28719 -0.02369 0.20991 0.36667 -0.32571 11 5 C 1S -0.12859 -0.01856 0.05140 0.03218 -0.14518 12 1PX 0.14952 -0.07353 -0.01638 -0.13683 0.04000 13 1PY 0.21223 -0.23736 0.08462 -0.07594 0.14668 14 1PZ 0.18876 -0.25255 -0.02686 -0.23822 -0.06347 15 6 H 1S -0.12431 0.26836 -0.01039 0.19543 0.14782 16 7 H 1S 0.37439 -0.27118 0.00201 -0.19458 0.19172 17 8 C 1S -0.12640 0.04603 -0.28327 -0.06855 0.03474 18 1PX 0.11446 -0.02570 0.01729 0.02587 -0.19949 19 1PY -0.02089 0.04421 -0.01990 0.15816 -0.03647 20 1PZ -0.08088 0.31880 0.08082 0.14722 0.01502 21 9 H 1S 0.21500 -0.23375 0.16108 -0.03321 -0.16137 22 10 H 1S 0.03814 0.25057 0.25764 0.18216 -0.06392 23 11 C 1S -0.12865 0.01846 -0.05141 0.03204 0.14526 24 1PX -0.14931 -0.07368 -0.01648 0.13682 0.03995 25 1PY 0.21187 0.23751 -0.08459 -0.07584 -0.14674 26 1PZ -0.18850 -0.25288 -0.02701 0.23814 -0.06360 27 12 H 1S -0.12395 -0.26859 0.01024 0.19543 -0.14797 28 13 H 1S 0.37399 0.27155 -0.00189 -0.19439 -0.19174 29 14 C 1S -0.12633 -0.04597 0.28334 -0.06849 -0.03448 30 1PX -0.11454 -0.02573 0.01735 -0.02597 -0.19936 31 1PY -0.02085 -0.04424 0.01985 0.15813 0.03652 32 1PZ 0.08080 0.31906 0.08079 -0.14705 0.01516 33 15 H 1S 0.21498 0.23392 -0.16118 -0.03310 0.16119 34 16 H 1S 0.03820 -0.25080 -0.25765 0.18199 0.06364 31 32 33 34 V V V V Eigenvalues -- 0.23942 0.24170 0.24413 0.24682 1 1 C 1S -0.14769 0.06196 0.05007 0.23638 2 1PX 0.14457 -0.09673 -0.04285 0.23024 3 1PY -0.02927 0.23130 0.03687 0.20096 4 1PZ 0.02343 -0.01039 -0.02338 0.01845 5 2 C 1S -0.14756 -0.06210 0.04978 -0.23644 6 1PX -0.14486 -0.09688 0.04309 0.23017 7 1PY -0.02937 -0.23138 0.03653 -0.20101 8 1PZ -0.02345 -0.01046 0.02340 0.01836 9 3 H 1S 0.18915 -0.24401 -0.07400 -0.18782 10 4 H 1S 0.18929 0.24422 -0.07369 0.18790 11 5 C 1S -0.00625 -0.38456 -0.36174 0.11631 12 1PX 0.05952 0.00722 0.12252 0.05373 13 1PY -0.01818 0.10889 0.09229 -0.10922 14 1PZ 0.08650 -0.07673 -0.25044 0.03916 15 6 H 1S -0.05741 0.31201 0.41661 -0.10849 16 7 H 1S 0.04491 0.29732 0.25494 -0.10313 17 8 C 1S 0.37871 0.10753 0.07043 0.30943 18 1PX -0.18799 0.06588 -0.03348 -0.17654 19 1PY 0.04358 -0.05297 -0.08491 0.02560 20 1PZ -0.09213 0.01176 0.09180 -0.05266 21 9 H 1S -0.30953 -0.03061 -0.10604 -0.25759 22 10 H 1S -0.34387 -0.04475 -0.00550 -0.25746 23 11 C 1S -0.00631 0.38488 -0.36146 -0.11600 24 1PX -0.05956 0.00737 -0.12247 0.05382 25 1PY -0.01817 -0.10903 0.09235 0.10915 26 1PZ -0.08639 -0.07685 0.25034 0.03886 27 12 H 1S -0.05727 -0.31229 0.41633 0.10807 28 13 H 1S 0.04496 -0.29763 0.25479 0.10295 29 14 C 1S 0.37882 -0.10760 0.07005 -0.30938 30 1PX 0.18820 0.06584 0.03332 -0.17655 31 1PY 0.04358 0.05309 -0.08490 -0.02553 32 1PZ 0.09195 0.01183 -0.09183 -0.05242 33 15 H 1S -0.30983 0.03072 -0.10575 0.25769 34 16 H 1S -0.34385 0.04477 -0.00521 0.25726 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10973 2 1PX -0.04116 0.99957 3 1PY 0.04519 -0.03500 1.02898 4 1PZ -0.00066 0.00120 -0.00287 1.01836 5 2 C 1S 0.32665 0.50995 -0.02055 0.03228 1.10973 6 1PX -0.50996 -0.59495 0.00846 -0.10647 0.04116 7 1PY -0.02049 -0.00836 0.13179 -0.00159 0.04519 8 1PZ -0.03231 -0.10645 0.00144 0.96761 0.00066 9 3 H 1S 0.56867 -0.41783 0.68304 -0.03006 -0.01954 10 4 H 1S -0.01954 -0.01719 0.00672 -0.00170 0.56868 11 5 C 1S -0.00004 -0.00431 0.00578 0.00311 -0.02270 12 1PX -0.00662 0.01039 -0.01065 0.00757 -0.00672 13 1PY -0.00628 0.01222 0.01735 0.00775 -0.01596 14 1PZ -0.00628 0.00396 -0.00014 -0.00845 0.01130 15 6 H 1S -0.00162 0.00380 0.00191 -0.00794 0.00057 16 7 H 1S 0.03628 -0.02946 -0.04841 0.00416 0.00967 17 8 C 1S 0.23081 -0.21613 -0.37394 -0.01541 0.00064 18 1PX 0.28237 -0.15610 -0.38493 -0.02512 -0.00968 19 1PY 0.39317 -0.34604 -0.46652 -0.02617 -0.00126 20 1PZ 0.03089 -0.03046 -0.04559 0.14616 0.00112 21 9 H 1S -0.00584 -0.00458 0.00487 0.02945 0.02909 22 10 H 1S -0.00016 0.00176 0.00216 -0.04105 0.01569 23 11 C 1S -0.02270 -0.00740 0.01465 0.01527 -0.00004 24 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-0.00545 0.00491 -0.01101 0.00894 17 8 C 1S 0.00822 0.00950 0.00393 -0.02031 0.04600 18 1PX 0.02025 -0.00431 0.01092 -0.01854 0.05110 19 1PY 0.02485 0.01302 -0.00427 -0.02248 0.06769 20 1PZ 0.00461 0.00016 -0.07085 -0.00531 0.00575 21 9 H 1S -0.03369 0.00075 -0.08185 -0.00880 -0.00801 22 10 H 1S -0.02783 0.00024 0.10741 0.00899 -0.00384 23 11 C 1S 0.00431 0.00578 -0.00311 0.00915 0.03288 24 1PX 0.01039 0.01065 0.00757 -0.00195 0.03022 25 1PY -0.01221 0.01735 -0.00774 0.00383 0.05194 26 1PZ 0.00396 0.00013 -0.00845 0.00498 0.01596 27 12 H 1S -0.00379 0.00190 0.00794 -0.00045 0.00235 28 13 H 1S 0.02945 -0.04841 -0.00417 0.00894 -0.01101 29 14 C 1S 0.21608 -0.37397 0.01536 0.04600 -0.02031 30 1PX -0.15601 0.38491 -0.02506 -0.05109 0.01853 31 1PY 0.34601 -0.46662 0.02608 0.06769 -0.02248 32 1PZ -0.03043 0.04553 0.14617 -0.00575 0.00531 33 15 H 1S 0.00459 0.00487 -0.02945 -0.00800 -0.00879 34 16 H 1S -0.00176 0.00214 0.04106 -0.00384 0.00898 11 12 13 14 15 11 5 C 1S 1.08549 12 1PX -0.01503 1.00757 13 1PY -0.03553 0.03968 1.03963 14 1PZ 0.02750 0.02913 0.03518 1.11257 15 6 H 1S 0.50641 0.07864 0.00717 0.84298 0.86755 16 7 H 1S 0.51240 -0.41668 -0.68754 -0.25509 0.01557 17 8 C 1S 0.20018 -0.21024 0.36592 -0.12929 0.00030 18 1PX 0.24383 -0.13414 0.36011 -0.12685 -0.00097 19 1PY -0.34582 0.33474 -0.45910 0.19251 0.00636 20 1PZ 0.11796 -0.12122 0.18554 0.00714 -0.00801 21 9 H 1S -0.00941 -0.00299 -0.00844 0.00448 -0.01283 22 10 H 1S 0.00228 0.00767 -0.00111 0.00845 0.06111 23 11 C 1S 0.20059 0.40139 0.01655 -0.18188 0.00274 24 1PX -0.40138 -0.60097 -0.00793 0.31597 0.00587 25 1PY 0.01663 0.00806 0.08800 -0.00257 0.00614 26 1PZ 0.18188 0.31598 0.00250 -0.06749 -0.00808 27 12 H 1S 0.00274 -0.00587 0.00615 0.00808 0.06391 28 13 H 1S -0.00980 -0.00538 -0.00663 0.00639 -0.00650 29 14 C 1S -0.00373 -0.00562 -0.00608 -0.01209 -0.00902 30 1PX 0.00568 0.01581 -0.00741 -0.00723 0.00387 31 1PY 0.00299 0.01826 0.01372 0.00462 0.01296 32 1PZ -0.00952 -0.00456 0.01157 0.00092 0.00689 33 15 H 1S 0.03355 0.05798 -0.00133 -0.01730 0.00579 34 16 H 1S -0.00162 -0.00449 0.00536 -0.00143 0.01039 16 17 18 19 20 16 7 H 1S 0.87796 17 8 C 1S -0.01011 1.08176 18 1PX -0.01047 -0.04522 1.05374 19 1PY 0.00311 -0.00929 -0.00680 0.98994 20 1PZ -0.00170 -0.01069 -0.02103 0.01998 1.13076 21 9 H 1S 0.00501 0.50838 -0.66920 0.08181 0.50367 22 10 H 1S -0.01438 0.50236 -0.25384 -0.10183 -0.79628 23 11 C 1S -0.00980 -0.00373 -0.00568 0.00299 0.00952 24 1PX 0.00538 0.00562 0.01581 -0.01826 -0.00456 25 1PY -0.00663 -0.00607 0.00741 0.01372 -0.01157 26 1PZ -0.00639 0.01209 -0.00723 -0.00462 0.00092 27 12 H 1S -0.00651 -0.00902 -0.00387 0.01296 -0.00689 28 13 H 1S -0.00375 0.03533 0.03327 -0.05110 0.01383 29 14 C 1S 0.03533 -0.01992 -0.02067 -0.00822 -0.00414 30 1PX -0.03328 0.02067 0.02056 0.00836 0.00450 31 1PY -0.05110 -0.00822 -0.00836 -0.02739 0.00057 32 1PZ -0.01382 0.00413 0.00450 -0.00057 0.00468 33 15 H 1S -0.01137 0.00648 0.00512 -0.00095 -0.00317 34 16 H 1S 0.00232 0.00073 0.00044 0.00324 0.00864 21 22 23 24 25 21 9 H 1S 0.86746 22 10 H 1S 0.02183 0.86094 23 11 C 1S 0.03356 -0.00163 1.08549 24 1PX -0.05798 0.00450 0.01503 1.00756 25 1PY -0.00131 0.00535 -0.03554 -0.03967 1.03963 26 1PZ 0.01730 0.00142 -0.02750 0.02913 -0.03517 27 12 H 1S 0.00579 0.01039 0.50639 -0.07866 0.00706 28 13 H 1S -0.01137 0.00233 0.51240 0.41658 -0.68757 29 14 C 1S 0.00648 0.00073 0.20018 0.21030 0.36591 30 1PX -0.00512 -0.00044 -0.24390 -0.13425 -0.36020 31 1PY -0.00095 0.00324 -0.34580 -0.33480 -0.45904 32 1PZ 0.00317 -0.00864 -0.11790 -0.12120 -0.18545 33 15 H 1S -0.00072 0.01107 -0.00941 0.00299 -0.00844 34 16 H 1S 0.01106 -0.01257 0.00228 -0.00767 -0.00111 26 27 28 29 30 26 1PZ 1.11258 27 12 H 1S -0.84298 0.86755 28 13 H 1S 0.25517 0.01557 0.87796 29 14 C 1S 0.12923 0.00030 -0.01011 1.08176 30 1PX -0.12683 0.00098 0.01047 0.04522 1.05374 31 1PY -0.19241 0.00636 0.00311 -0.00929 0.00678 32 1PZ 0.00720 0.00802 0.00170 0.01068 -0.02101 33 15 H 1S -0.00448 -0.01283 0.00501 0.50839 0.66913 34 16 H 1S -0.00845 0.06111 -0.01439 0.50234 0.25394 31 32 33 34 31 1PY 0.98993 32 1PZ -0.01997 1.13076 33 15 H 1S 0.08170 -0.50376 0.86746 34 16 H 1S -0.10182 0.79626 0.02183 0.86094 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10973 2 1PX 0.00000 0.99957 3 1PY 0.00000 0.00000 1.02898 4 1PZ 0.00000 0.00000 0.00000 1.01836 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10973 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.99958 7 1PY 0.00000 1.02897 8 1PZ 0.00000 0.00000 1.01836 9 3 H 1S 0.00000 0.00000 0.00000 0.86797 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.86797 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 C 1S 1.08549 12 1PX 0.00000 1.00757 13 1PY 0.00000 0.00000 1.03963 14 1PZ 0.00000 0.00000 0.00000 1.11257 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.86755 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.87796 17 8 C 1S 0.00000 1.08176 18 1PX 0.00000 0.00000 1.05374 19 1PY 0.00000 0.00000 0.00000 0.98994 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.13076 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.86746 22 10 H 1S 0.00000 0.86094 23 11 C 1S 0.00000 0.00000 1.08549 24 1PX 0.00000 0.00000 0.00000 1.00756 25 1PY 0.00000 0.00000 0.00000 0.00000 1.03963 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11258 27 12 H 1S 0.00000 0.86755 28 13 H 1S 0.00000 0.00000 0.87796 29 14 C 1S 0.00000 0.00000 0.00000 1.08176 30 1PX 0.00000 0.00000 0.00000 0.00000 1.05374 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 0.98993 32 1PZ 0.00000 1.13076 33 15 H 1S 0.00000 0.00000 0.86746 34 16 H 1S 0.00000 0.00000 0.00000 0.86094 Gross orbital populations: 1 1 1 C 1S 1.10973 2 1PX 0.99957 3 1PY 1.02898 4 1PZ 1.01836 5 2 C 1S 1.10973 6 1PX 0.99958 7 1PY 1.02897 8 1PZ 1.01836 9 3 H 1S 0.86797 10 4 H 1S 0.86797 11 5 C 1S 1.08549 12 1PX 1.00757 13 1PY 1.03963 14 1PZ 1.11257 15 6 H 1S 0.86755 16 7 H 1S 0.87796 17 8 C 1S 1.08176 18 1PX 1.05374 19 1PY 0.98994 20 1PZ 1.13076 21 9 H 1S 0.86746 22 10 H 1S 0.86094 23 11 C 1S 1.08549 24 1PX 1.00756 25 1PY 1.03963 26 1PZ 1.11258 27 12 H 1S 0.86755 28 13 H 1S 0.87796 29 14 C 1S 1.08176 30 1PX 1.05374 31 1PY 0.98993 32 1PZ 1.13076 33 15 H 1S 0.86746 34 16 H 1S 0.86094 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.156642 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.156645 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.867975 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.867974 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.245266 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867553 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 0.877962 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.256196 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.867464 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.860940 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.245269 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867553 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.877962 0.000000 0.000000 0.000000 14 C 0.000000 4.256196 0.000000 0.000000 15 H 0.000000 0.000000 0.867462 0.000000 16 H 0.000000 0.000000 0.000000 0.860940 Mulliken charges: 1 1 C -0.156642 2 C -0.156645 3 H 0.132025 4 H 0.132026 5 C -0.245266 6 H 0.132447 7 H 0.122038 8 C -0.256196 9 H 0.132536 10 H 0.139060 11 C -0.245269 12 H 0.132447 13 H 0.122038 14 C -0.256196 15 H 0.132538 16 H 0.139060 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024617 2 C -0.024618 5 C 0.009219 8 C 0.015399 11 C 0.009215 14 C 0.015402 APT charges: 1 1 C -0.129116 2 C -0.129115 3 H 0.139656 4 H 0.139660 5 C -0.217292 6 H 0.117543 7 H 0.113937 8 C -0.292143 9 H 0.134518 10 H 0.132884 11 C -0.217290 12 H 0.117542 13 H 0.113936 14 C -0.292151 15 H 0.134526 16 H 0.132876 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.010540 2 C 0.010545 5 C 0.014188 8 C -0.024740 11 C 0.014189 14 C -0.024749 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.3717 Z= 0.0001 Tot= 0.3717 N-N= 1.464418649503D+02 E-N=-2.509586017032D+02 KE=-2.116775023754D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.074190 -1.102628 2 O -0.949928 -0.977659 3 O -0.943722 -0.961581 4 O -0.789549 -0.800004 5 O -0.765559 -0.783392 6 O -0.643676 -0.666765 7 O -0.613941 -0.609341 8 O -0.552653 -0.577857 9 O -0.528773 -0.535133 10 O -0.508131 -0.473784 11 O -0.486565 -0.479527 12 O -0.478256 -0.493953 13 O -0.472668 -0.473763 14 O -0.418428 -0.440377 15 O -0.411938 -0.427106 16 O -0.401298 -0.410097 17 O -0.345599 -0.370909 18 V 0.055737 -0.251853 19 V 0.151705 -0.185179 20 V 0.153763 -0.180237 21 V 0.169448 -0.180541 22 V 0.173648 -0.189193 23 V 0.182562 -0.194464 24 V 0.209049 -0.223869 25 V 0.213399 -0.229220 26 V 0.218697 -0.234944 27 V 0.224119 -0.217973 28 V 0.228368 -0.225502 29 V 0.233953 -0.211884 30 V 0.237615 -0.187452 31 V 0.239423 -0.235692 32 V 0.241700 -0.235148 33 V 0.244134 -0.229702 34 V 0.246818 -0.202488 Total kinetic energy from orbitals=-2.116775023754D+01 Exact polarizability: 59.568 -0.001 39.688 2.193 0.001 28.853 Approx polarizability: 42.263 -0.001 26.398 1.783 0.000 20.191 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 --- -2.5213 -2.2136 -1.7741 0.0127 0.0268 0.1768 Low frequencies --- 119.3152 243.6308 343.3186 Diagonal vibrational polarizability: 3.6273109 1.9678842 6.5535643 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 -- 119.3152 243.6308 343.3186 Red. masses -- 1.7421 1.7373 1.8423 Frc consts -- 0.0146 0.0608 0.1279 IR Inten -- 0.8573 0.2429 0.0135 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.09 0.00 -0.02 -0.06 -0.01 0.02 0.18 2 6 -0.02 0.00 0.09 0.00 -0.02 0.06 0.01 0.02 -0.18 3 1 -0.03 0.00 0.26 0.00 -0.03 -0.13 -0.05 0.01 0.43 4 1 -0.03 0.00 0.26 0.00 -0.03 0.13 0.05 0.01 -0.43 5 6 -0.01 0.04 0.06 0.06 0.05 0.13 0.01 -0.01 0.02 6 1 -0.02 0.21 0.06 0.25 0.32 0.12 0.01 0.03 0.02 7 1 -0.01 0.00 0.19 0.04 -0.03 0.44 -0.01 -0.01 0.05 8 6 0.02 -0.01 -0.14 0.01 -0.04 -0.05 0.05 -0.01 -0.04 9 1 -0.15 -0.05 -0.38 -0.05 -0.01 -0.16 -0.13 -0.12 -0.29 10 1 0.30 -0.02 -0.24 0.12 -0.15 -0.08 0.35 0.07 -0.16 11 6 -0.01 -0.04 0.06 -0.06 0.05 -0.13 -0.01 -0.01 -0.02 12 1 -0.02 -0.21 0.06 -0.25 0.32 -0.12 -0.01 0.03 -0.02 13 1 -0.01 0.00 0.19 -0.04 -0.03 -0.44 0.01 -0.01 -0.05 14 6 0.02 0.01 -0.14 -0.01 -0.04 0.05 -0.05 -0.01 0.04 15 1 -0.15 0.05 -0.38 0.05 -0.01 0.16 0.13 -0.12 0.29 16 1 0.30 0.02 -0.24 -0.12 -0.15 0.08 -0.35 0.07 0.16 4 5 6 A A A Frequencies -- 469.4649 480.1001 672.2097 Red. masses -- 2.7738 4.2418 1.7010 Frc consts -- 0.3602 0.5761 0.4529 IR Inten -- 7.2748 0.2505 43.4831 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.10 0.01 0.01 0.19 -0.08 0.09 -0.12 0.00 2 6 -0.11 -0.10 0.01 -0.01 0.19 0.08 0.09 0.12 0.00 3 1 -0.03 0.14 0.05 -0.12 0.09 -0.24 0.01 -0.14 0.31 4 1 -0.03 -0.14 0.05 0.12 0.09 0.24 0.01 0.14 0.31 5 6 0.14 0.16 -0.06 0.04 -0.17 0.05 -0.03 0.01 -0.03 6 1 0.31 0.38 -0.05 0.07 -0.29 0.04 0.10 0.28 -0.01 7 1 0.05 0.13 0.22 -0.13 -0.04 -0.01 0.00 -0.09 0.27 8 6 -0.05 0.09 0.01 0.27 0.00 0.04 -0.05 -0.05 -0.04 9 1 0.04 -0.04 0.17 0.24 0.02 0.01 0.11 0.07 0.20 10 1 -0.20 0.09 0.08 0.32 -0.07 0.03 -0.34 -0.01 0.08 11 6 0.14 -0.16 -0.06 -0.04 -0.17 -0.05 -0.03 -0.01 -0.03 12 1 0.31 -0.38 -0.05 -0.07 -0.29 -0.04 0.10 -0.28 -0.01 13 1 0.05 -0.13 0.22 0.13 -0.04 0.01 0.00 0.09 0.27 14 6 -0.05 -0.09 0.01 -0.27 0.00 -0.04 -0.05 0.05 -0.04 15 1 0.04 0.04 0.17 -0.24 0.02 -0.01 0.11 -0.07 0.20 16 1 -0.20 -0.09 0.08 -0.32 -0.07 -0.03 -0.34 0.01 0.08 7 8 9 A A A Frequencies -- 763.9702 806.1727 918.5267 Red. masses -- 1.3112 1.3467 2.3139 Frc consts -- 0.4509 0.5157 1.1502 IR Inten -- 31.3014 6.5400 18.4988 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 -0.07 0.00 -0.03 -0.02 0.05 -0.12 -0.01 2 6 -0.03 -0.05 -0.07 0.00 -0.03 0.02 0.05 0.12 -0.01 3 1 -0.05 0.07 0.57 0.05 -0.01 -0.24 0.02 -0.12 0.04 4 1 -0.05 -0.07 0.57 -0.05 -0.01 0.24 0.02 0.12 0.04 5 6 0.01 -0.01 0.05 -0.01 0.04 0.05 0.09 0.13 0.04 6 1 -0.15 -0.16 0.04 -0.05 -0.29 0.03 -0.17 -0.21 0.02 7 1 0.03 0.04 -0.17 0.01 0.11 -0.25 0.10 0.24 -0.44 8 6 0.03 0.02 -0.03 -0.04 0.01 0.09 -0.12 0.02 0.01 9 1 0.13 0.08 0.11 -0.25 0.03 -0.27 -0.23 0.03 -0.17 10 1 -0.13 -0.11 0.05 0.33 -0.10 -0.06 0.01 -0.07 -0.03 11 6 0.01 0.01 0.05 0.01 0.04 -0.06 0.09 -0.13 0.04 12 1 -0.15 0.16 0.04 0.05 -0.29 -0.03 -0.17 0.21 0.02 13 1 0.03 -0.04 -0.17 -0.01 0.11 0.25 0.10 -0.24 -0.44 14 6 0.03 -0.02 -0.03 0.04 0.01 -0.09 -0.12 -0.02 0.01 15 1 0.13 -0.08 0.11 0.25 0.03 0.27 -0.23 -0.03 -0.17 16 1 -0.13 0.11 0.05 -0.33 -0.10 0.06 0.01 0.07 -0.03 10 11 12 A A A Frequencies -- 929.1841 942.4616 960.7181 Red. masses -- 1.6650 1.5034 1.9413 Frc consts -- 0.8469 0.7868 1.0557 IR Inten -- 5.9388 4.4397 0.6179 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 -0.06 -0.02 0.01 0.08 0.00 0.05 -0.11 2 6 -0.01 -0.05 0.06 -0.02 -0.01 0.08 0.00 0.05 0.11 3 1 -0.05 -0.06 0.48 0.00 0.00 -0.34 0.01 0.09 0.54 4 1 0.05 -0.06 -0.48 0.00 0.00 -0.34 -0.01 0.09 -0.54 5 6 0.07 0.10 0.03 0.02 0.01 0.05 -0.07 -0.10 0.05 6 1 -0.05 -0.20 0.02 -0.34 0.02 0.06 0.02 -0.07 0.02 7 1 0.11 0.14 -0.29 0.13 -0.01 -0.14 -0.15 -0.05 0.12 8 6 0.08 -0.03 -0.03 0.03 0.00 -0.11 -0.09 0.04 0.01 9 1 0.15 0.03 0.09 0.22 -0.03 0.22 -0.15 0.23 -0.14 10 1 -0.05 -0.20 0.04 -0.32 0.10 0.03 0.02 -0.12 -0.01 11 6 -0.07 0.10 -0.03 0.02 -0.01 0.05 0.07 -0.10 -0.05 12 1 0.05 -0.20 -0.02 -0.34 -0.02 0.06 -0.02 -0.07 -0.02 13 1 -0.11 0.14 0.29 0.13 0.01 -0.14 0.15 -0.05 -0.12 14 6 -0.08 -0.03 0.03 0.03 0.00 -0.11 0.09 0.04 -0.01 15 1 -0.15 0.03 -0.09 0.22 0.03 0.22 0.15 0.23 0.14 16 1 0.05 -0.20 -0.04 -0.32 -0.10 0.03 -0.02 -0.12 0.01 13 14 15 A A A Frequencies -- 995.0504 1027.9165 1071.6934 Red. masses -- 1.9161 2.1215 2.0041 Frc consts -- 1.1178 1.3207 1.3561 IR Inten -- 15.7965 9.1565 0.9077 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.08 0.00 -0.04 0.15 -0.03 -0.02 0.05 0.11 2 6 0.05 -0.08 0.00 0.04 0.15 0.03 0.02 0.05 -0.11 3 1 0.32 0.23 0.03 -0.24 0.01 0.03 -0.01 0.04 -0.21 4 1 0.32 -0.23 0.03 0.24 0.01 -0.03 0.01 0.04 0.21 5 6 0.05 -0.10 0.02 0.06 0.01 -0.03 -0.02 -0.02 0.12 6 1 -0.04 0.05 0.02 -0.03 -0.02 -0.01 -0.08 -0.28 0.08 7 1 0.41 -0.30 0.05 0.36 -0.17 -0.09 -0.01 0.04 -0.13 8 6 -0.14 0.02 -0.02 -0.10 -0.10 0.01 -0.05 -0.01 -0.11 9 1 -0.15 0.01 -0.09 -0.13 -0.42 -0.02 0.09 0.30 0.07 10 1 -0.04 0.03 -0.03 -0.05 -0.17 0.01 -0.29 -0.33 0.06 11 6 0.05 0.10 0.02 -0.06 0.01 0.03 0.02 -0.02 -0.12 12 1 -0.04 -0.05 0.02 0.03 -0.02 0.01 0.08 -0.28 -0.08 13 1 0.41 0.30 0.05 -0.36 -0.17 0.09 0.01 0.04 0.13 14 6 -0.14 -0.02 -0.02 0.10 -0.10 -0.01 0.05 -0.01 0.11 15 1 -0.15 -0.01 -0.09 0.13 -0.42 0.02 -0.09 0.30 -0.07 16 1 -0.04 -0.03 -0.03 0.05 -0.17 -0.01 0.29 -0.33 -0.06 16 17 18 A A A Frequencies -- 1108.9095 1122.2547 1156.1679 Red. masses -- 1.1195 1.2311 1.1447 Frc consts -- 0.8111 0.9135 0.9015 IR Inten -- 4.2285 1.7873 0.9647 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.05 -0.01 0.00 -0.01 -0.03 -0.03 0.01 2 6 0.00 0.02 -0.05 0.01 0.00 0.01 -0.03 0.03 0.01 3 1 -0.09 -0.06 0.11 0.14 0.10 0.01 -0.23 -0.14 -0.02 4 1 -0.09 0.06 0.11 -0.14 0.10 -0.01 -0.23 0.14 -0.02 5 6 -0.01 0.01 0.00 0.07 -0.02 0.02 0.00 -0.01 -0.03 6 1 -0.26 0.18 0.02 0.27 -0.24 -0.01 -0.17 0.19 -0.01 7 1 0.13 -0.07 -0.01 -0.32 0.22 -0.03 0.28 -0.16 -0.02 8 6 0.02 0.01 0.04 -0.04 0.03 -0.05 0.03 0.05 0.03 9 1 -0.03 -0.35 0.02 -0.02 -0.37 0.04 0.01 0.48 -0.07 10 1 0.08 0.46 -0.05 -0.09 0.17 -0.04 0.10 -0.05 0.01 11 6 -0.01 -0.01 0.00 -0.07 -0.02 -0.02 0.00 0.01 -0.03 12 1 -0.26 -0.18 0.02 -0.27 -0.24 0.01 -0.17 -0.19 -0.01 13 1 0.13 0.07 -0.01 0.32 0.22 0.03 0.28 0.16 -0.02 14 6 0.02 -0.01 0.04 0.04 0.03 0.05 0.03 -0.05 0.03 15 1 -0.03 0.35 0.02 0.02 -0.37 -0.04 0.01 -0.48 -0.07 16 1 0.08 -0.46 -0.05 0.09 0.17 0.04 0.10 0.05 0.01 19 20 21 A A A Frequencies -- 1168.7582 1184.4694 1193.3122 Red. masses -- 1.2397 1.4380 1.3886 Frc consts -- 0.9978 1.1886 1.1650 IR Inten -- 0.1105 1.4563 0.1896 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.01 0.00 0.00 -0.02 -0.02 -0.04 -0.01 2 6 -0.01 -0.02 0.01 0.00 0.00 0.02 -0.02 0.04 -0.01 3 1 0.34 0.20 0.03 -0.32 -0.20 0.00 -0.17 -0.11 -0.01 4 1 -0.34 0.20 -0.03 0.32 -0.20 0.00 -0.17 0.11 -0.01 5 6 0.05 -0.04 0.05 -0.08 0.01 0.11 0.03 -0.06 0.06 6 1 -0.15 -0.04 0.06 -0.22 -0.04 0.09 0.36 -0.25 0.02 7 1 0.42 -0.23 -0.07 -0.03 0.04 -0.04 -0.07 0.02 0.04 8 6 -0.01 0.05 -0.02 0.01 -0.03 -0.01 -0.02 0.07 -0.05 9 1 0.03 -0.01 0.04 0.01 -0.16 0.04 0.03 0.17 0.01 10 1 0.02 0.26 -0.05 -0.07 0.49 -0.04 -0.04 0.46 -0.08 11 6 -0.05 -0.04 -0.05 0.08 0.01 -0.11 0.03 0.06 0.06 12 1 0.15 -0.04 -0.06 0.22 -0.04 -0.09 0.36 0.25 0.02 13 1 -0.42 -0.23 0.07 0.03 0.04 0.04 -0.07 -0.02 0.04 14 6 0.01 0.05 0.02 -0.01 -0.03 0.01 -0.02 -0.07 -0.05 15 1 -0.03 -0.01 -0.04 -0.01 -0.16 -0.04 0.03 -0.17 0.01 16 1 -0.02 0.26 0.04 0.07 0.49 0.04 -0.04 -0.46 -0.08 22 23 24 A A A Frequencies -- 1226.0189 1268.1767 1269.7382 Red. masses -- 1.0651 1.0977 1.1221 Frc consts -- 0.9432 1.0401 1.0659 IR Inten -- 0.9949 58.6921 0.0083 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 1 -0.23 -0.15 -0.01 -0.03 -0.01 0.00 -0.06 -0.03 0.00 4 1 0.23 -0.15 0.01 -0.03 0.01 0.00 0.06 -0.03 0.00 5 6 0.03 0.00 -0.03 0.00 0.00 0.00 0.01 0.00 0.00 6 1 0.43 -0.20 -0.06 -0.01 -0.06 0.00 -0.11 -0.03 0.00 7 1 0.18 -0.10 -0.02 0.01 -0.03 0.08 -0.07 0.03 0.07 8 6 -0.02 0.00 -0.01 0.06 0.01 0.02 -0.07 0.00 -0.02 9 1 0.01 0.31 -0.03 -0.26 -0.04 -0.41 0.25 0.04 0.41 10 1 0.03 0.23 -0.06 -0.46 0.03 0.18 0.45 -0.04 -0.18 11 6 -0.03 0.00 0.03 0.00 0.00 0.00 -0.01 0.00 0.00 12 1 -0.43 -0.20 0.06 -0.01 0.06 0.00 0.11 -0.03 0.00 13 1 -0.18 -0.10 0.02 0.01 0.03 0.08 0.07 0.03 -0.07 14 6 0.02 0.00 0.01 0.06 -0.01 0.02 0.07 0.00 0.02 15 1 -0.01 0.31 0.03 -0.26 0.04 -0.41 -0.25 0.04 -0.41 16 1 -0.03 0.23 0.06 -0.46 -0.03 0.18 -0.45 -0.04 0.18 25 26 27 A A A Frequencies -- 1283.5225 1289.0090 1293.2683 Red. masses -- 2.0723 1.1007 1.2394 Frc consts -- 2.0115 1.0775 1.2214 IR Inten -- 0.0402 19.3813 8.7622 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 0.00 0.01 0.00 0.01 0.02 0.00 2 6 0.00 0.03 0.00 0.00 0.01 0.00 0.01 -0.02 0.00 3 1 0.38 0.26 0.03 0.02 0.02 0.00 -0.01 0.00 0.00 4 1 -0.38 0.26 -0.03 -0.02 0.02 0.00 -0.01 0.00 0.00 5 6 -0.17 0.08 0.00 -0.03 -0.04 0.04 0.00 0.08 -0.03 6 1 0.33 -0.24 -0.05 0.27 0.41 0.01 -0.17 -0.48 -0.02 7 1 0.09 -0.10 0.11 0.04 0.10 -0.48 0.11 -0.15 0.41 8 6 0.03 -0.10 0.00 -0.01 -0.01 0.00 -0.01 -0.04 0.00 9 1 0.10 -0.09 0.12 0.04 -0.02 0.07 0.03 0.10 0.04 10 1 0.07 0.04 -0.04 0.07 -0.02 -0.02 0.06 0.10 -0.04 11 6 0.17 0.08 0.00 0.03 -0.04 -0.04 0.00 -0.08 -0.03 12 1 -0.33 -0.24 0.05 -0.27 0.41 -0.01 -0.17 0.48 -0.02 13 1 -0.09 -0.10 -0.11 -0.04 0.10 0.48 0.11 0.15 0.41 14 6 -0.03 -0.10 0.00 0.01 -0.01 0.00 -0.01 0.04 0.00 15 1 -0.10 -0.09 -0.12 -0.04 -0.02 -0.07 0.03 -0.10 0.04 16 1 -0.07 0.04 0.04 -0.07 -0.02 0.02 0.06 -0.10 -0.04 28 29 30 A A A Frequencies -- 1308.1695 1323.8286 1344.8345 Red. masses -- 1.8245 1.2996 1.7430 Frc consts -- 1.8396 1.3420 1.8574 IR Inten -- 11.6410 4.0067 25.1767 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.00 0.05 0.04 0.01 0.00 -0.05 0.00 2 6 -0.01 0.06 0.00 0.05 -0.04 0.01 0.00 -0.05 0.00 3 1 -0.05 -0.06 -0.01 -0.35 -0.22 -0.03 -0.21 -0.17 -0.02 4 1 -0.05 0.06 -0.01 -0.35 0.22 -0.03 0.21 -0.17 0.02 5 6 0.08 -0.08 -0.03 -0.05 0.03 0.01 -0.08 -0.01 0.01 6 1 -0.37 -0.07 0.00 0.21 -0.11 -0.01 0.16 -0.12 -0.02 7 1 -0.28 0.04 0.35 0.27 -0.15 -0.04 0.24 -0.19 0.06 8 6 -0.02 0.14 -0.01 -0.01 0.07 -0.02 0.02 0.15 -0.02 9 1 -0.01 -0.21 0.05 0.01 -0.32 0.06 0.03 -0.39 0.09 10 1 0.05 -0.26 0.02 0.00 -0.24 0.03 0.02 -0.31 0.03 11 6 0.08 0.08 -0.03 -0.05 -0.03 0.01 0.08 -0.01 -0.01 12 1 -0.37 0.07 0.00 0.21 0.11 -0.01 -0.16 -0.12 0.02 13 1 -0.28 -0.04 0.35 0.27 0.15 -0.04 -0.24 -0.19 -0.06 14 6 -0.02 -0.14 -0.01 -0.01 -0.07 -0.02 -0.02 0.15 0.02 15 1 -0.01 0.21 0.05 0.01 0.32 0.06 -0.03 -0.39 -0.09 16 1 0.05 0.26 0.02 0.00 0.24 0.03 -0.02 -0.31 -0.03 31 32 33 A A A Frequencies -- 1354.3481 1801.1080 2663.7034 Red. masses -- 2.0046 9.2582 1.0776 Frc consts -- 2.1664 17.6951 4.5049 IR Inten -- 1.0865 0.6450 1.3050 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.14 0.01 0.60 0.07 0.04 0.00 0.00 0.00 2 6 0.09 -0.14 0.01 -0.60 0.07 -0.04 0.00 0.00 0.00 3 1 -0.45 -0.24 -0.03 0.10 -0.23 0.00 0.01 -0.01 0.00 4 1 -0.45 0.24 -0.03 -0.10 -0.23 0.00 -0.01 -0.01 0.00 5 6 0.06 -0.04 0.00 0.00 0.00 0.00 0.01 0.02 0.03 6 1 -0.18 0.11 0.01 -0.01 0.00 0.00 -0.02 0.02 -0.36 7 1 -0.31 0.18 0.00 -0.03 0.02 -0.01 -0.14 -0.23 -0.06 8 6 -0.07 -0.09 0.00 -0.06 -0.03 0.00 0.01 -0.01 -0.04 9 1 -0.05 0.13 -0.05 -0.02 -0.19 -0.06 -0.29 0.03 0.18 10 1 -0.03 0.07 -0.01 -0.04 -0.11 0.07 0.15 0.05 0.37 11 6 0.06 0.04 0.00 0.00 0.00 0.00 -0.01 0.02 -0.03 12 1 -0.18 -0.11 0.01 0.01 0.00 0.00 0.02 0.02 0.37 13 1 -0.31 -0.18 0.00 0.03 0.02 0.01 0.14 -0.23 0.06 14 6 -0.07 0.09 0.00 0.06 -0.03 0.00 -0.01 -0.01 0.04 15 1 -0.05 -0.13 -0.05 0.02 -0.19 0.06 0.29 0.03 -0.18 16 1 -0.03 -0.07 -0.01 0.04 -0.11 -0.07 -0.16 0.05 -0.38 34 35 36 A A A Frequencies -- 2665.6260 2678.0468 2686.5905 Red. masses -- 1.0803 1.0863 1.0897 Frc consts -- 4.5225 4.5902 4.6342 IR Inten -- 26.5175 10.3554 77.7538 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.01 0.02 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 4 1 -0.01 -0.02 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 5 6 -0.01 -0.01 -0.02 -0.01 -0.02 -0.04 -0.02 -0.03 -0.04 6 1 0.01 -0.01 0.24 0.02 -0.03 0.39 0.02 -0.03 0.39 7 1 0.10 0.17 0.04 0.18 0.30 0.08 0.25 0.42 0.11 8 6 -0.01 0.01 0.05 0.01 -0.01 -0.04 0.01 -0.01 -0.02 9 1 0.35 -0.03 -0.22 -0.28 0.03 0.17 -0.21 0.02 0.13 10 1 -0.18 -0.06 -0.44 0.12 0.04 0.29 0.08 0.02 0.17 11 6 -0.01 0.01 -0.02 0.01 -0.02 0.04 -0.02 0.03 -0.04 12 1 0.01 0.01 0.23 -0.02 -0.03 -0.39 0.02 0.03 0.39 13 1 0.10 -0.17 0.04 -0.18 0.30 -0.08 0.25 -0.42 0.11 14 6 -0.01 -0.01 0.05 -0.01 -0.01 0.04 0.01 0.01 -0.02 15 1 0.35 0.03 -0.21 0.28 0.03 -0.18 -0.20 -0.02 0.13 16 1 -0.18 0.06 -0.44 -0.12 0.04 -0.29 0.08 -0.02 0.17 37 38 39 A A A Frequencies -- 2738.6592 2740.0983 2743.7375 Red. masses -- 1.0474 1.0490 1.0447 Frc consts -- 4.6287 4.6406 4.6336 IR Inten -- 57.6248 2.5191 25.3420 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 1 -0.04 0.06 0.00 0.06 -0.09 0.00 0.01 -0.02 0.00 4 1 -0.04 -0.06 0.00 -0.06 -0.09 0.00 -0.01 -0.02 0.00 5 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.03 -0.02 6 1 0.00 0.00 -0.04 0.00 0.00 -0.01 0.04 0.00 0.45 7 1 0.05 0.09 0.03 -0.02 -0.04 -0.01 -0.26 -0.44 -0.15 8 6 -0.04 0.00 -0.01 0.04 0.00 0.01 0.00 0.00 0.00 9 1 0.41 -0.05 -0.30 -0.41 0.05 0.30 0.00 0.00 0.00 10 1 0.15 0.06 0.44 -0.15 -0.06 -0.45 0.01 0.00 0.04 11 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.03 0.02 12 1 0.00 0.00 -0.04 0.00 0.00 0.01 -0.04 0.00 -0.46 13 1 0.05 -0.09 0.03 0.02 -0.04 0.01 0.27 -0.44 0.15 14 6 -0.04 0.00 -0.01 -0.04 0.00 -0.01 0.00 0.00 0.00 15 1 0.41 0.05 -0.30 0.41 0.05 -0.30 0.00 0.00 0.00 16 1 0.15 -0.06 0.44 0.15 -0.06 0.44 -0.01 0.00 -0.04 40 41 42 A A A Frequencies -- 2745.8084 2747.7399 2759.5732 Red. masses -- 1.0665 1.0550 1.0771 Frc consts -- 4.7373 4.6931 4.8326 IR Inten -- 83.5728 25.4366 48.9068 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 0.00 -0.01 0.01 0.00 0.03 -0.05 0.00 2 6 0.03 0.04 0.00 -0.01 -0.01 0.00 -0.03 -0.05 0.00 3 1 -0.36 0.57 -0.03 0.11 -0.17 0.01 -0.37 0.59 -0.03 4 1 -0.36 -0.57 -0.03 0.11 0.17 0.01 0.37 0.59 0.03 5 6 0.01 0.01 -0.01 0.02 0.03 -0.03 0.00 0.00 0.00 6 1 0.01 0.00 0.16 0.04 -0.01 0.51 0.00 0.00 0.02 7 1 -0.07 -0.11 -0.04 -0.21 -0.35 -0.12 -0.01 -0.02 -0.01 8 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.00 0.00 9 1 -0.04 0.00 0.03 0.05 0.00 -0.04 -0.08 0.01 0.05 10 1 0.00 0.00 0.00 0.04 0.01 0.10 -0.02 -0.01 -0.06 11 6 0.01 -0.01 -0.01 0.02 -0.02 -0.03 0.00 0.00 0.00 12 1 0.01 0.00 0.16 0.04 0.01 0.51 0.00 0.00 -0.02 13 1 -0.07 0.11 -0.04 -0.21 0.35 -0.12 0.01 -0.02 0.01 14 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.00 15 1 -0.04 0.00 0.03 0.05 0.00 -0.04 0.08 0.01 -0.05 16 1 0.00 0.00 0.00 0.04 -0.01 0.10 0.02 -0.01 0.06 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 383.06907 397.40665 709.19392 X 1.00000 -0.00005 0.00247 Y 0.00005 1.00000 0.00000 Z -0.00247 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22610 0.21795 0.12213 Rotational constants (GHZ): 4.71127 4.54130 2.54478 Zero-point vibrational energy 356542.3 (Joules/Mol) 85.21564 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 171.67 350.53 493.96 675.45 690.76 (Kelvin) 967.16 1099.18 1159.90 1321.55 1336.89 1355.99 1382.26 1431.65 1478.94 1541.93 1595.47 1614.67 1663.47 1681.58 1704.19 1716.91 1763.97 1824.62 1826.87 1846.70 1854.59 1860.72 1882.16 1904.69 1934.91 1948.60 2591.39 3832.47 3835.24 3853.11 3865.40 3940.31 3942.39 3947.62 3950.60 3953.38 3970.41 Zero-point correction= 0.135800 (Hartree/Particle) Thermal correction to Energy= 0.141496 Thermal correction to Enthalpy= 0.142440 Thermal correction to Gibbs Free Energy= 0.106833 Sum of electronic and zero-point Energies= 0.129615 Sum of electronic and thermal Energies= 0.135311 Sum of electronic and thermal Enthalpies= 0.136255 Sum of electronic and thermal Free Energies= 0.100648 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.790 21.905 74.941 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.182 Vibrational 87.012 15.944 9.630 Vibration 1 0.609 1.933 3.111 Vibration 2 0.659 1.773 1.776 Vibration 3 0.722 1.589 1.197 Vibration 4 0.827 1.318 0.739 Vibration 5 0.836 1.294 0.710 Q Log10(Q) Ln(Q) Total Bot 0.725146D-49 -49.139575 -113.148052 Total V=0 0.210791D+14 13.323852 30.679302 Vib (Bot) 0.210932D-61 -61.675857 -142.013909 Vib (Bot) 1 0.171302D+01 0.233764 0.538261 Vib (Bot) 2 0.803488D+00 -0.095021 -0.218793 Vib (Bot) 3 0.539715D+00 -0.267835 -0.616714 Vib (Bot) 4 0.359452D+00 -0.444359 -1.023174 Vib (Bot) 5 0.348328D+00 -0.458012 -1.054611 Vib (V=0) 0.613154D+01 0.787569 1.813445 Vib (V=0) 1 0.228450D+01 0.358792 0.826149 Vib (V=0) 2 0.144636D+01 0.160276 0.369048 Vib (V=0) 3 0.123573D+01 0.091922 0.211659 Vib (V=0) 4 0.111580D+01 0.047585 0.109569 Vib (V=0) 5 0.110937D+01 0.045077 0.103793 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.117621D+06 5.070485 11.675223 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000919 -0.000008035 0.000003582 2 6 -0.000007822 0.000008522 -0.000005411 3 1 0.000000620 0.000000585 -0.000000038 4 1 0.000003073 -0.000005464 0.000003250 5 6 0.000016290 -0.000012408 0.000005303 6 1 -0.000003733 0.000004299 -0.000000980 7 1 -0.000004212 0.000005090 0.000000621 8 6 -0.000007307 0.000006196 -0.000024167 9 1 0.000005135 0.000000406 0.000005121 10 1 0.000000739 -0.000001850 0.000011413 11 6 -0.000015131 -0.000008139 0.000008593 12 1 0.000002492 0.000005366 -0.000008748 13 1 0.000004658 0.000006171 0.000000530 14 6 -0.000003708 -0.000001782 -0.000000341 15 1 0.000006191 0.000000763 -0.000000999 16 1 0.000001798 0.000000280 0.000002271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024167 RMS 0.000006901 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011153 RMS 0.000002648 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00116 0.00302 0.00700 0.01599 0.01692 Eigenvalues --- 0.02778 0.03063 0.03093 0.03286 0.03378 Eigenvalues --- 0.03420 0.03961 0.04497 0.05969 0.06623 Eigenvalues --- 0.06831 0.07625 0.07642 0.07832 0.09214 Eigenvalues --- 0.09507 0.10803 0.10837 0.14155 0.15160 Eigenvalues --- 0.15896 0.24479 0.24781 0.25343 0.25397 Eigenvalues --- 0.25457 0.25486 0.25958 0.27120 0.27345 Eigenvalues --- 0.27977 0.32127 0.36330 0.36527 0.38199 Eigenvalues --- 0.43746 0.71697 Angle between quadratic step and forces= 68.49 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009743 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52649 0.00000 0.00000 0.00000 0.00000 2.52649 R2 2.05699 0.00000 0.00000 -0.00001 -0.00001 2.05698 R3 2.83617 0.00000 0.00000 0.00000 0.00000 2.83618 R4 2.05696 0.00001 0.00000 0.00002 0.00002 2.05698 R5 2.83618 0.00000 0.00000 -0.00001 -0.00001 2.83618 R6 2.09201 0.00000 0.00000 0.00001 0.00001 2.09202 R7 2.08761 0.00001 0.00000 0.00004 0.00004 2.08765 R8 2.90482 0.00000 0.00000 -0.00001 -0.00001 2.90481 R9 2.90004 -0.00001 0.00000 -0.00004 -0.00004 2.90000 R10 2.09362 -0.00001 0.00000 -0.00004 -0.00004 2.09358 R11 2.09845 0.00001 0.00000 0.00006 0.00006 2.09851 R12 2.09206 -0.00001 0.00000 -0.00004 -0.00004 2.09202 R13 2.08761 0.00001 0.00000 0.00004 0.00004 2.08765 R14 2.90480 0.00000 0.00000 0.00001 0.00001 2.90481 R15 2.09357 0.00000 0.00000 0.00002 0.00002 2.09358 R16 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851 A1 2.12339 0.00000 0.00000 0.00001 0.00001 2.12340 A2 2.15387 0.00000 0.00000 -0.00002 -0.00002 2.15385 A3 2.00582 0.00000 0.00000 0.00001 0.00001 2.00583 A4 2.12342 0.00000 0.00000 -0.00002 -0.00002 2.12340 A5 2.15383 0.00000 0.00000 0.00001 0.00001 2.15385 A6 2.00582 0.00000 0.00000 0.00001 0.00001 2.00583 A7 1.85607 0.00000 0.00000 -0.00008 -0.00008 1.85599 A8 1.91182 0.00000 0.00000 0.00001 0.00001 1.91183 A9 1.91299 0.00000 0.00000 0.00003 0.00003 1.91302 A10 1.92150 0.00000 0.00000 -0.00002 -0.00002 1.92148 A11 1.92465 0.00000 0.00000 0.00000 0.00000 1.92465 A12 1.93516 0.00000 0.00000 0.00006 0.00006 1.93521 A13 1.96369 0.00000 0.00000 0.00005 0.00005 1.96373 A14 1.92049 0.00000 0.00000 0.00004 0.00004 1.92053 A15 1.89561 0.00000 0.00000 -0.00008 -0.00008 1.89553 A16 1.91457 0.00000 0.00000 0.00003 0.00003 1.91460 A17 1.91688 0.00000 0.00000 -0.00004 -0.00004 1.91684 A18 1.84901 0.00000 0.00000 0.00000 0.00000 1.84901 A19 1.91297 0.00000 0.00000 0.00005 0.00005 1.91302 A20 1.92464 0.00000 0.00000 0.00000 0.00000 1.92465 A21 1.93520 0.00000 0.00000 0.00001 0.00001 1.93521 A22 1.85605 0.00000 0.00000 -0.00006 -0.00006 1.85599 A23 1.91181 0.00000 0.00000 0.00002 0.00002 1.91183 A24 1.92150 0.00000 0.00000 -0.00002 -0.00002 1.92148 A25 1.96374 0.00000 0.00000 0.00000 0.00000 1.96373 A26 1.92050 0.00000 0.00000 0.00003 0.00003 1.92053 A27 1.89552 0.00000 0.00000 0.00001 0.00001 1.89553 A28 1.91458 0.00000 0.00000 0.00002 0.00002 1.91460 A29 1.91685 0.00000 0.00000 -0.00001 -0.00001 1.91684 A30 1.84906 0.00000 0.00000 -0.00005 -0.00005 1.84901 D1 0.00858 0.00000 0.00000 -0.00012 -0.00012 0.00846 D2 3.13298 0.00000 0.00000 0.00000 0.00000 3.13297 D3 3.13311 0.00000 0.00000 -0.00014 -0.00014 3.13297 D4 -0.02567 0.00000 0.00000 -0.00003 -0.00003 -0.02570 D5 0.27806 0.00000 0.00000 -0.00013 -0.00013 0.27793 D6 2.41868 0.00000 0.00000 -0.00004 -0.00004 2.41865 D7 -1.84782 0.00000 0.00000 -0.00006 -0.00006 -1.84788 D8 -2.87954 0.00000 0.00000 -0.00016 -0.00016 -2.87970 D9 -0.73892 0.00000 0.00000 -0.00006 -0.00006 -0.73898 D10 1.27776 0.00000 0.00000 -0.00008 -0.00008 1.27768 D11 0.27781 0.00000 0.00000 0.00012 0.00012 0.27793 D12 2.41848 0.00000 0.00000 0.00016 0.00016 2.41865 D13 -1.84800 0.00000 0.00000 0.00013 0.00013 -1.84788 D14 -2.87993 0.00000 0.00000 0.00023 0.00023 -2.87970 D15 -0.73925 0.00000 0.00000 0.00027 0.00027 -0.73898 D16 1.27745 0.00000 0.00000 0.00023 0.00023 1.27768 D17 1.34161 0.00000 0.00000 0.00026 0.00026 1.34187 D18 -0.80234 0.00000 0.00000 0.00016 0.00016 -0.80218 D19 -2.82782 0.00000 0.00000 0.00016 0.00016 -2.82766 D20 -2.90647 0.00000 0.00000 0.00016 0.00016 -2.90631 D21 1.23277 0.00000 0.00000 0.00005 0.00005 1.23282 D22 -0.79271 0.00000 0.00000 0.00006 0.00006 -0.79266 D23 -0.77186 0.00000 0.00000 0.00018 0.00018 -0.77168 D24 -2.91581 0.00000 0.00000 0.00008 0.00008 -2.91573 D25 1.34190 0.00000 0.00000 0.00008 0.00008 1.34198 D26 3.09299 0.00000 0.00000 -0.00024 -0.00024 3.09275 D27 1.05540 0.00000 0.00000 -0.00020 -0.00020 1.05520 D28 -1.07741 0.00000 0.00000 -0.00018 -0.00018 -1.07759 D29 1.05536 0.00000 0.00000 -0.00016 -0.00016 1.05520 D30 -0.98223 0.00000 0.00000 -0.00012 -0.00012 -0.98235 D31 -3.11504 0.00000 0.00000 -0.00010 -0.00010 -3.11513 D32 -1.07742 0.00000 0.00000 -0.00017 -0.00017 -1.07759 D33 -3.11500 0.00000 0.00000 -0.00013 -0.00013 -3.11513 D34 1.03537 0.00000 0.00000 -0.00011 -0.00011 1.03526 D35 -0.77164 0.00000 0.00000 -0.00004 -0.00004 -0.77168 D36 -2.91564 0.00000 0.00000 -0.00009 -0.00009 -2.91573 D37 1.34202 0.00000 0.00000 -0.00004 -0.00004 1.34198 D38 1.34184 0.00000 0.00000 0.00003 0.00003 1.34187 D39 -0.80217 0.00000 0.00000 -0.00001 -0.00001 -0.80218 D40 -2.82770 0.00000 0.00000 0.00004 0.00004 -2.82766 D41 -2.90628 0.00000 0.00000 -0.00004 -0.00004 -2.90631 D42 1.23291 0.00000 0.00000 -0.00009 -0.00009 1.23282 D43 -0.79262 0.00000 0.00000 -0.00003 -0.00003 -0.79266 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000444 0.001800 YES RMS Displacement 0.000097 0.001200 YES Predicted change in Energy=-4.148639D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.337 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0885 -DE/DX = 0.0 ! ! R3 R(1,8) 1.5008 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0885 -DE/DX = 0.0 ! ! R5 R(2,14) 1.5008 -DE/DX = 0.0 ! ! R6 R(5,6) 1.107 -DE/DX = 0.0 ! ! R7 R(5,7) 1.1047 -DE/DX = 0.0 ! ! R8 R(5,8) 1.5372 -DE/DX = 0.0 ! ! R9 R(5,11) 1.5346 -DE/DX = 0.0 ! ! R10 R(8,9) 1.1079 -DE/DX = 0.0 ! ! R11 R(8,10) 1.1105 -DE/DX = 0.0 ! ! R12 R(11,12) 1.1071 -DE/DX = 0.0 ! ! R13 R(11,13) 1.1047 -DE/DX = 0.0 ! ! R14 R(11,14) 1.5372 -DE/DX = 0.0 ! ! R15 R(14,15) 1.1079 -DE/DX = 0.0 ! ! R16 R(14,16) 1.1105 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.6612 -DE/DX = 0.0 ! ! A2 A(2,1,8) 123.4074 -DE/DX = 0.0 ! ! A3 A(3,1,8) 114.9248 -DE/DX = 0.0 ! ! A4 A(1,2,4) 121.6627 -DE/DX = 0.0 ! ! A5 A(1,2,14) 123.4056 -DE/DX = 0.0 ! ! A6 A(4,2,14) 114.925 -DE/DX = 0.0 ! ! A7 A(6,5,7) 106.3451 -DE/DX = 0.0 ! ! A8 A(6,5,8) 109.5394 -DE/DX = 0.0 ! ! A9 A(6,5,11) 109.6062 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.0938 -DE/DX = 0.0 ! ! A11 A(7,5,11) 110.2741 -DE/DX = 0.0 ! ! A12 A(8,5,11) 110.8762 -DE/DX = 0.0 ! ! A13 A(1,8,5) 112.511 -DE/DX = 0.0 ! ! A14 A(1,8,9) 110.0361 -DE/DX = 0.0 ! ! A15 A(1,8,10) 108.6104 -DE/DX = 0.0 ! ! A16 A(5,8,9) 109.6968 -DE/DX = 0.0 ! ! A17 A(5,8,10) 109.8293 -DE/DX = 0.0 ! ! A18 A(9,8,10) 105.9402 -DE/DX = 0.0 ! ! A19 A(5,11,12) 109.6051 -DE/DX = 0.0 ! ! A20 A(5,11,13) 110.2739 -DE/DX = 0.0 ! ! A21 A(5,11,14) 110.8791 -DE/DX = 0.0 ! ! A22 A(12,11,13) 106.344 -DE/DX = 0.0 ! ! A23 A(12,11,14) 109.5389 -DE/DX = 0.0 ! ! A24 A(13,11,14) 110.0938 -DE/DX = 0.0 ! ! A25 A(2,14,11) 112.5139 -DE/DX = 0.0 ! ! A26 A(2,14,15) 110.0366 -DE/DX = 0.0 ! ! A27 A(2,14,16) 108.6053 -DE/DX = 0.0 ! ! A28 A(11,14,15) 109.6975 -DE/DX = 0.0 ! ! A29 A(11,14,16) 109.8274 -DE/DX = 0.0 ! ! A30 A(15,14,16) 105.9431 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.4916 -DE/DX = 0.0 ! ! D2 D(3,1,2,14) 179.5064 -DE/DX = 0.0 ! ! D3 D(8,1,2,4) 179.5143 -DE/DX = 0.0 ! ! D4 D(8,1,2,14) -1.471 -DE/DX = 0.0 ! ! D5 D(2,1,8,5) 15.9318 -DE/DX = 0.0 ! ! D6 D(2,1,8,9) 138.5803 -DE/DX = 0.0 ! ! D7 D(2,1,8,10) -105.8722 -DE/DX = 0.0 ! ! D8 D(3,1,8,5) -164.9855 -DE/DX = 0.0 ! ! D9 D(3,1,8,9) -42.337 -DE/DX = 0.0 ! ! D10 D(3,1,8,10) 73.2105 -DE/DX = 0.0 ! ! D11 D(1,2,14,11) 15.9171 -DE/DX = 0.0 ! ! D12 D(1,2,14,15) 138.5689 -DE/DX = 0.0 ! ! D13 D(1,2,14,16) -105.8827 -DE/DX = 0.0 ! ! D14 D(4,2,14,11) -165.0076 -DE/DX = 0.0 ! ! D15 D(4,2,14,15) -42.3557 -DE/DX = 0.0 ! ! D16 D(4,2,14,16) 73.1926 -DE/DX = 0.0 ! ! D17 D(6,5,8,1) 76.8687 -DE/DX = 0.0 ! ! D18 D(6,5,8,9) -45.9706 -DE/DX = 0.0 ! ! D19 D(6,5,8,10) -162.022 -DE/DX = 0.0 ! ! D20 D(7,5,8,1) -166.5285 -DE/DX = 0.0 ! ! D21 D(7,5,8,9) 70.6323 -DE/DX = 0.0 ! ! D22 D(7,5,8,10) -45.4192 -DE/DX = 0.0 ! ! D23 D(11,5,8,1) -44.2242 -DE/DX = 0.0 ! ! D24 D(11,5,8,9) -167.0635 -DE/DX = 0.0 ! ! D25 D(11,5,8,10) 76.8851 -DE/DX = 0.0 ! ! D26 D(6,5,11,12) 177.215 -DE/DX = 0.0 ! ! D27 D(6,5,11,13) 60.4699 -DE/DX = 0.0 ! ! D28 D(6,5,11,14) -61.7311 -DE/DX = 0.0 ! ! D29 D(7,5,11,12) 60.4677 -DE/DX = 0.0 ! ! D30 D(7,5,11,13) -56.2774 -DE/DX = 0.0 ! ! D31 D(7,5,11,14) -178.4784 -DE/DX = 0.0 ! ! D32 D(8,5,11,12) -61.7315 -DE/DX = 0.0 ! ! D33 D(8,5,11,13) -178.4766 -DE/DX = 0.0 ! ! D34 D(8,5,11,14) 59.3223 -DE/DX = 0.0 ! ! D35 D(5,11,14,2) -44.2114 -DE/DX = 0.0 ! ! D36 D(5,11,14,15) -167.0538 -DE/DX = 0.0 ! ! D37 D(5,11,14,16) 76.8919 -DE/DX = 0.0 ! ! D38 D(12,11,14,2) 76.8815 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) -45.9608 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) -162.0151 -DE/DX = 0.0 ! ! D41 D(13,11,14,2) -166.5174 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 70.6403 -DE/DX = 0.0 ! ! 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THE MAN WHO HAS NO TINCTURE OF PHILOSOPHY GOES THROUGH LIFE IMPRISONED IN THE PREJUDICES DERIVED FROM COMMON SENSE, FROM THE HABITUAL BELIEFS OF HIS AGE OR HIS NATION, AND FROM CONVICTIONS WHICH HAVE GROWN UP IN HIS MIND WITHOUT THE CO-OPERATION OR CONSENT OF HIS DELIBERATE REASON. TO SUCH A MAN THE WORLD TENDS TO BE DEFINITE, FINITE, OBVIOUS; COMMON OBJECTS ROUSE NO QUESTIONS, AND UNFAMILIAR POSSIBILITIES ARE CONTEMPTUOUSLY REJECTED. -- BERTRAND RUSSELL Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 17:40:06 2018.