Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5616. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 01-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Computational 3\Real\Excercise 3\broken symettry xylene.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 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 1.75042 1.47043 0.23 C 0.62062 0.74378 0.01001 C 0.62059 -0.74379 -0.00999 C 1.75038 -1.47046 -0.23 H -0.67428 2.50565 -0.34998 H 1.76204 2.55004 0.24998 C -0.69077 1.41592 -0.17999 C -0.6908 -1.41591 0.18001 H 1.76198 -2.55008 -0.25001 C -1.84886 -0.72912 0.11999 C -1.84884 0.72915 -0.12001 H -0.67433 -2.50564 0.35002 H -2.81608 -1.22863 0.23998 H -2.81604 1.22869 -0.24001 H 2.74012 -1.03793 -0.41001 H 2.74014 1.03788 0.40998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3612 estimate D2E/DX2 ! ! R2 R(1,6) 1.0799 estimate D2E/DX2 ! ! R3 R(1,16) 1.095 estimate D2E/DX2 ! ! R4 R(2,3) 1.4877 estimate D2E/DX2 ! ! R5 R(2,7) 1.4858 estimate D2E/DX2 ! ! R6 R(3,4) 1.3612 estimate D2E/DX2 ! ! R7 R(3,8) 1.4858 estimate D2E/DX2 ! ! R8 R(4,9) 1.0799 estimate D2E/DX2 ! ! R9 R(4,15) 1.095 estimate D2E/DX2 ! ! R10 R(5,7) 1.103 estimate D2E/DX2 ! ! R11 R(7,11) 1.3477 estimate D2E/DX2 ! ! R12 R(8,10) 1.3477 estimate D2E/DX2 ! ! R13 R(8,12) 1.103 estimate D2E/DX2 ! ! R14 R(10,11) 1.4779 estimate D2E/DX2 ! ! R15 R(10,13) 1.0952 estimate D2E/DX2 ! ! R16 R(11,14) 1.0952 estimate D2E/DX2 ! ! A1 A(2,1,6) 123.0677 estimate D2E/DX2 ! ! A2 A(2,1,16) 124.4641 estimate D2E/DX2 ! ! A3 A(6,1,16) 112.4675 estimate D2E/DX2 ! ! A4 A(1,2,3) 122.4097 estimate D2E/DX2 ! ! A5 A(1,2,7) 120.7804 estimate D2E/DX2 ! ! A6 A(3,2,7) 116.7819 estimate D2E/DX2 ! ! A7 A(2,3,4) 122.4085 estimate D2E/DX2 ! ! A8 A(2,3,8) 116.7839 estimate D2E/DX2 ! ! A9 A(4,3,8) 120.7796 estimate D2E/DX2 ! ! A10 A(3,4,9) 123.0679 estimate D2E/DX2 ! ! A11 A(3,4,15) 124.4643 estimate D2E/DX2 ! ! A12 A(9,4,15) 112.4672 estimate D2E/DX2 ! ! A13 A(2,7,5) 116.9642 estimate D2E/DX2 ! ! A14 A(2,7,11) 121.4797 estimate D2E/DX2 ! ! A15 A(5,7,11) 121.5425 estimate D2E/DX2 ! ! A16 A(3,8,10) 121.4786 estimate D2E/DX2 ! ! A17 A(3,8,12) 116.9648 estimate D2E/DX2 ! ! A18 A(10,8,12) 121.5431 estimate D2E/DX2 ! ! A19 A(8,10,11) 120.667 estimate D2E/DX2 ! ! A20 A(8,10,13) 121.4374 estimate D2E/DX2 ! ! A21 A(11,10,13) 117.8945 estimate D2E/DX2 ! ! A22 A(7,11,10) 120.6672 estimate D2E/DX2 ! ! A23 A(7,11,14) 121.4369 estimate D2E/DX2 ! ! A24 A(10,11,14) 117.8948 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -179.794 estimate D2E/DX2 ! ! D2 D(6,1,2,7) -1.7789 estimate D2E/DX2 ! ! D3 D(16,1,2,3) -0.102 estimate D2E/DX2 ! ! D4 D(16,1,2,7) 177.9131 estimate D2E/DX2 ! ! D5 D(1,2,3,4) -21.0797 estimate D2E/DX2 ! ! D6 D(1,2,3,8) 160.8309 estimate D2E/DX2 ! ! D7 D(7,2,3,4) 160.8305 estimate D2E/DX2 ! ! D8 D(7,2,3,8) -17.2589 estimate D2E/DX2 ! ! D9 D(1,2,7,5) 12.7236 estimate D2E/DX2 ! ! D10 D(1,2,7,11) -165.9589 estimate D2E/DX2 ! ! D11 D(3,2,7,5) -169.1534 estimate D2E/DX2 ! ! D12 D(3,2,7,11) 12.164 estimate D2E/DX2 ! ! D13 D(2,3,4,9) -179.793 estimate D2E/DX2 ! ! D14 D(2,3,4,15) -0.1031 estimate D2E/DX2 ! ! D15 D(8,3,4,9) -1.7783 estimate D2E/DX2 ! ! D16 D(8,3,4,15) 177.9116 estimate D2E/DX2 ! ! D17 D(2,3,8,10) 12.1657 estimate D2E/DX2 ! ! D18 D(2,3,8,12) -169.1515 estimate D2E/DX2 ! ! D19 D(4,3,8,10) -165.9568 estimate D2E/DX2 ! ! D20 D(4,3,8,12) 12.7259 estimate D2E/DX2 ! ! D21 D(2,7,11,10) -0.8612 estimate D2E/DX2 ! ! D22 D(2,7,11,14) 178.7457 estimate D2E/DX2 ! ! D23 D(5,7,11,10) -179.4833 estimate D2E/DX2 ! ! D24 D(5,7,11,14) 0.1236 estimate D2E/DX2 ! ! D25 D(3,8,10,11) -0.8626 estimate D2E/DX2 ! ! D26 D(3,8,10,13) 178.745 estimate D2E/DX2 ! ! D27 D(12,8,10,11) -179.485 estimate D2E/DX2 ! ! D28 D(12,8,10,13) 0.1227 estimate D2E/DX2 ! ! D29 D(8,10,11,7) -5.1738 estimate D2E/DX2 ! ! D30 D(8,10,11,14) 175.2057 estimate D2E/DX2 ! ! D31 D(13,10,11,7) 175.205 estimate D2E/DX2 ! ! D32 D(13,10,11,14) -4.4155 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 82 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.750417 1.470429 0.229996 2 6 0 0.620616 0.743783 0.010007 3 6 0 0.620585 -0.743786 -0.009994 4 6 0 1.750383 -1.470464 -0.230002 5 1 0 -0.674280 2.505645 -0.349978 6 1 0 1.762039 2.550041 0.249980 7 6 0 -0.690767 1.415920 -0.179991 8 6 0 -0.690802 -1.415914 0.180006 9 1 0 1.761984 -2.550076 -0.250006 10 6 0 -1.848857 -0.729120 0.119990 11 6 0 -1.848835 0.729154 -0.120005 12 1 0 -0.674331 -2.505636 0.350020 13 1 0 -2.816077 -1.228625 0.239981 14 1 0 -2.816040 1.228691 -0.240010 15 1 0 2.740119 -1.037932 -0.410009 16 1 0 2.740144 1.037877 0.409975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361198 0.000000 3 C 2.497371 1.487703 0.000000 4 C 2.976651 2.497372 1.361216 0.000000 5 H 2.699481 2.215965 3.514408 4.658629 0.000000 6 H 1.079859 2.150117 3.495683 4.049071 2.509496 7 C 2.475973 1.485797 2.532365 3.780599 1.103027 8 C 3.780612 2.532392 1.485797 2.475978 3.957244 9 H 4.049073 3.495688 2.150135 1.079860 5.612993 10 C 4.219584 2.877470 2.472904 3.691424 3.473357 11 C 3.691423 2.472914 2.877445 4.219572 2.142052 12 H 4.658637 3.514430 2.215972 2.699490 5.059934 13 H 5.304513 3.969149 3.479684 4.596948 4.345126 14 H 4.596942 3.479691 3.969126 5.304503 2.495965 15 H 2.771460 2.800574 2.176915 1.095018 4.921246 16 H 1.095013 2.176893 2.800576 2.771457 3.793437 6 7 8 9 10 6 H 0.000000 7 C 2.736305 0.000000 8 C 4.663703 2.854625 0.000000 9 H 5.124566 4.663691 2.736310 0.000000 10 C 4.879382 2.456086 1.347731 4.060905 0.000000 11 C 4.060903 1.347727 2.456087 4.879371 1.477891 12 H 5.613001 3.957244 1.103028 2.509509 2.142063 13 H 5.936124 3.418616 2.134354 4.790090 1.095179 14 H 4.790080 2.134348 3.418623 5.936117 2.213158 15 H 3.777006 4.224367 3.501743 1.808018 4.629791 16 H 1.808018 3.501732 4.224378 3.777007 4.925982 11 12 13 14 15 11 C 0.000000 12 H 3.473363 0.000000 13 H 2.213153 2.495985 0.000000 14 H 1.095182 4.345141 2.503756 0.000000 15 H 4.925971 3.793451 5.597336 6.003114 0.000000 16 H 4.629786 4.921252 6.003126 5.597327 2.231895 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 1.750416 -1.469980 -0.232853 2 6 0 0.620616 -0.743762 -0.011452 3 6 0 0.620585 0.743765 0.011439 4 6 0 1.750384 1.470014 0.232858 5 1 0 -0.674281 -2.506320 0.345109 6 1 0 1.762038 -2.549551 -0.254934 7 6 0 -0.690768 -1.416267 0.177240 8 6 0 -0.690801 1.416261 -0.177255 9 1 0 1.761985 2.549585 0.254960 10 6 0 -1.848857 0.729352 -0.118573 11 6 0 -1.848835 -0.729385 0.118588 12 1 0 -0.674330 2.506312 -0.345151 13 1 0 -2.816076 1.229090 -0.237593 14 1 0 -2.816040 -1.229154 0.237622 15 1 0 2.740119 1.037132 0.412025 16 1 0 2.740144 -1.037080 -0.411991 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1537976 2.3209756 1.3602162 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 3.307807624358 -2.777859901189 -0.440027805832 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 1.172793744207 -1.405507375519 -0.021641571963 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.172736356639 1.405511895428 0.021616610130 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 3.307745756656 2.777923010746 0.440038741314 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -1.274206459844 -4.736258457720 0.652161327040 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 3.329769154671 -4.817953695011 -0.481755985678 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 19 - 22 -1.305361509889 -2.676356387602 0.334934153033 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 23 - 26 -1.305425398821 2.676346010248 -0.334962782375 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 27 - 27 3.329669336329 4.818016712515 0.481804714328 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 C10 Shell 10 SP 6 bf 28 - 31 -3.493832743149 1.378276460718 -0.224070799878 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 C11 Shell 11 SP 6 bf 32 - 35 -3.493792325658 -1.378338003422 0.224098887437 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 36 - 36 -1.274298854981 4.736242483907 -0.652240991729 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 37 - 37 -5.321613259296 2.322643672152 -0.448986436493 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -5.321545284143 -2.322764186388 0.449040969605 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 39 - 39 5.178075403340 1.959895812586 0.778613867993 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 40 - 40 5.178120937872 -1.959796598488 -0.778550056265 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 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 185.8222461140 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.895826088543E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 1.0036 ********************************************************************** 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) (A) (A) (A) Virtual (A) (A) (A) (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 -- -1.07563 -0.99700 -0.97582 -0.89559 -0.82423 Alpha occ. eigenvalues -- -0.75825 -0.71493 -0.62118 -0.59598 -0.58838 Alpha occ. eigenvalues -- -0.52441 -0.51747 -0.50481 -0.48231 -0.48195 Alpha occ. eigenvalues -- -0.44409 -0.42319 -0.39117 -0.38935 -0.31570 Alpha virt. eigenvalues -- -0.02302 0.04131 0.04152 0.09452 0.14385 Alpha virt. eigenvalues -- 0.14661 0.15638 0.16799 0.19225 0.19874 Alpha virt. eigenvalues -- 0.19994 0.21325 0.21509 0.21949 0.21971 Alpha virt. eigenvalues -- 0.22480 0.22571 0.22948 0.23053 0.23933 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07563 -0.99700 -0.97582 -0.89559 -0.82423 1 1 C 1S 0.17615 -0.33810 0.29372 -0.36387 0.30693 2 1PX -0.08413 0.06928 -0.10376 0.04121 0.10457 3 1PY 0.05775 -0.08447 0.00649 -0.00786 -0.01897 4 1PZ 0.01519 -0.01885 0.01799 -0.00416 -0.01370 5 2 C 1S 0.38471 -0.31784 0.29543 -0.15695 -0.16925 6 1PX -0.05812 -0.17723 -0.00928 -0.16041 0.24019 7 1PY 0.04767 -0.02271 -0.19747 0.10385 -0.08048 8 1PZ 0.00212 0.01779 -0.00533 0.04007 -0.03188 9 3 C 1S 0.38470 -0.31777 -0.29551 0.15698 -0.16925 10 1PX -0.05812 -0.17723 0.00925 0.16041 0.24019 11 1PY -0.04767 0.02276 -0.19746 0.10384 0.08049 12 1PZ -0.00211 -0.01779 -0.00533 0.04007 0.03189 13 4 C 1S 0.17613 -0.33802 -0.29379 0.36388 0.30695 14 1PX -0.08412 0.06926 0.10378 -0.04122 0.10456 15 1PY -0.05775 0.08447 0.00651 -0.00787 0.01897 16 1PZ -0.01519 0.01884 0.01799 -0.00416 0.01370 17 5 H 1S 0.10846 0.03085 0.17569 0.10764 -0.08099 18 6 H 1S 0.05891 -0.11688 0.13493 -0.16406 0.15484 19 7 C 1S 0.35518 0.12928 0.38994 0.26582 -0.20233 20 1PX -0.00416 -0.18129 0.02546 -0.19151 -0.15758 21 1PY 0.11989 0.04948 0.00392 0.01632 -0.01488 22 1PZ -0.01951 0.00229 -0.01102 0.01456 0.00347 23 8 C 1S 0.35517 0.12935 -0.38992 -0.26582 -0.20234 24 1PX -0.00415 -0.18127 -0.02550 0.19152 -0.15757 25 1PY -0.11989 -0.04948 0.00392 0.01633 0.01488 26 1PZ 0.01952 -0.00228 -0.01102 0.01456 -0.00347 27 9 H 1S 0.05890 -0.11685 -0.13495 0.16407 0.15485 28 10 C 1S 0.34413 0.35924 -0.19039 -0.28160 0.28221 29 1PX 0.11842 0.02521 -0.08890 -0.06838 -0.18674 30 1PY -0.04386 -0.05340 -0.12811 -0.17966 -0.11541 31 1PZ 0.01104 0.00951 0.01239 0.02739 0.01504 32 11 C 1S 0.34413 0.35921 0.19046 0.28158 0.28222 33 1PX 0.11843 0.02520 0.08890 0.06839 -0.18674 34 1PY 0.04386 0.05342 -0.12810 -0.17967 0.11540 35 1PZ -0.01104 -0.00951 0.01239 0.02738 -0.01503 36 12 H 1S 0.10845 0.03088 -0.17569 -0.10763 -0.08099 37 13 H 1S 0.10175 0.14042 -0.07760 -0.13893 0.19171 38 14 H 1S 0.10175 0.14041 0.07763 0.13892 0.19172 39 15 H 1S 0.06065 -0.14558 -0.08662 0.14297 0.19779 40 16 H 1S 0.06066 -0.14561 0.08659 -0.14297 0.19778 6 7 8 9 10 O O O O O Eigenvalues -- -0.75825 -0.71493 -0.62118 -0.59598 -0.58838 1 1 C 1S 0.16748 -0.25084 0.09099 0.01545 0.03606 2 1PX 0.05594 -0.20816 0.22570 -0.21510 0.26932 3 1PY -0.17484 0.06478 -0.12828 -0.27464 -0.24060 4 1PZ -0.01265 0.05002 -0.05485 0.02300 -0.03670 5 2 C 1S -0.21775 0.20168 -0.09600 0.03652 -0.21257 6 1PX -0.04029 -0.15695 -0.15821 -0.15706 -0.14218 7 1PY -0.30283 -0.11574 0.05262 -0.27308 0.08264 8 1PZ 0.00287 0.04873 0.00130 0.00414 0.06852 9 3 C 1S -0.21775 -0.20169 -0.09600 0.03653 0.21257 10 1PX -0.04031 0.15695 -0.15821 -0.15706 0.14218 11 1PY 0.30284 -0.11573 -0.05262 0.27308 0.08263 12 1PZ -0.00287 0.04874 -0.00130 -0.00413 0.06852 13 4 C 1S 0.16747 0.25085 0.09098 0.01544 -0.03606 14 1PX 0.05594 0.20816 0.22569 -0.21511 -0.26930 15 1PY 0.17484 0.06479 0.12828 0.27461 -0.24062 16 1PZ 0.01265 0.05003 0.05486 -0.02300 -0.03671 17 5 H 1S 0.25082 0.08125 -0.19964 -0.06168 0.24139 18 6 H 1S 0.18313 -0.16335 0.12730 0.18156 0.18840 19 7 C 1S 0.28322 0.14682 -0.02000 -0.06222 0.17578 20 1PX -0.03178 0.28613 -0.03245 0.29059 0.02641 21 1PY -0.20462 -0.02006 0.29291 0.05704 -0.21059 22 1PZ 0.02373 -0.00885 -0.04086 -0.04300 0.05543 23 8 C 1S 0.28323 -0.14681 -0.02001 -0.06223 -0.17578 24 1PX -0.03177 -0.28613 -0.03245 0.29059 -0.02641 25 1PY 0.20462 -0.02005 -0.29292 -0.05705 -0.21058 26 1PZ -0.02373 -0.00884 0.04087 0.04300 0.05544 27 9 H 1S 0.18312 0.16336 0.12729 0.18154 -0.18841 28 10 C 1S -0.10460 0.23986 -0.02557 0.03343 0.18375 29 1PX 0.11695 -0.08775 0.33636 -0.15459 -0.14445 30 1PY 0.20882 0.13971 -0.17444 -0.28036 0.07776 31 1PZ -0.02712 -0.02818 0.03468 0.04797 -0.00712 32 11 C 1S -0.10460 -0.23986 -0.02557 0.03343 -0.18375 33 1PX 0.11695 0.08775 0.33636 -0.15459 0.14444 34 1PY -0.20882 0.13970 0.17445 0.28036 0.07774 35 1PZ 0.02712 -0.02818 -0.03469 -0.04797 -0.00712 36 12 H 1S 0.25082 -0.08124 -0.19965 -0.06169 -0.24138 37 13 H 1S -0.05198 0.19738 -0.26400 0.02269 0.20576 38 14 H 1S -0.05197 -0.19738 -0.26400 0.02269 -0.20575 39 15 H 1S 0.07462 0.21042 0.15554 -0.20084 -0.11902 40 16 H 1S 0.07463 -0.21042 0.15554 -0.20084 0.11903 11 12 13 14 15 O O O O O Eigenvalues -- -0.52441 -0.51747 -0.50481 -0.48231 -0.48195 1 1 C 1S 0.01950 -0.02186 0.03415 0.01979 -0.02173 2 1PX 0.13577 0.33256 0.14051 0.14828 0.14122 3 1PY -0.02893 -0.12255 0.43948 0.14314 0.29298 4 1PZ -0.04601 -0.06829 -0.09877 0.21281 -0.00374 5 2 C 1S 0.04040 0.05432 0.00378 0.04059 -0.06378 6 1PX -0.17152 -0.30946 0.13394 0.02871 -0.00867 7 1PY 0.01947 0.24090 0.04232 0.00000 -0.17023 8 1PZ -0.00180 0.05062 -0.14849 0.36966 0.01863 9 3 C 1S -0.04039 0.05432 -0.00378 -0.04050 -0.06384 10 1PX 0.17146 -0.30947 -0.13395 -0.02871 -0.00871 11 1PY 0.01942 -0.24092 0.04231 -0.00024 0.17023 12 1PZ -0.00181 -0.05062 -0.14849 0.36968 -0.01811 13 4 C 1S -0.01951 -0.02185 -0.03416 -0.01976 -0.02176 14 1PX -0.13571 0.33259 -0.14051 -0.14848 0.14102 15 1PY -0.02890 0.12255 0.43948 0.14355 -0.29279 16 1PZ -0.04601 0.06831 -0.09876 0.21279 0.00404 17 5 H 1S -0.29717 0.06217 0.10973 -0.02042 0.16711 18 6 H 1S 0.02513 0.08606 -0.29622 -0.10000 -0.22927 19 7 C 1S 0.06138 0.02418 0.06906 0.00966 0.07059 20 1PX -0.04008 0.20713 -0.11014 0.06083 0.19530 21 1PY 0.44481 -0.05517 -0.12163 0.08254 -0.16484 22 1PZ -0.08896 0.02147 -0.05501 0.33965 0.01880 23 8 C 1S -0.06138 0.02420 -0.06906 -0.00976 0.07057 24 1PX 0.04012 0.20710 0.11016 -0.06109 0.19521 25 1PY 0.44482 0.05510 -0.12162 0.08231 0.16495 26 1PZ -0.08897 -0.02147 -0.05501 0.33967 -0.01832 27 9 H 1S -0.02511 0.08605 0.29622 0.10032 -0.22914 28 10 C 1S -0.02937 -0.04904 0.06522 -0.00956 0.01999 29 1PX -0.31081 -0.27684 -0.13281 0.01015 -0.01103 30 1PY 0.02085 0.06535 0.00318 0.05497 -0.39319 31 1PZ -0.04521 -0.02668 -0.08093 0.34411 0.06337 32 11 C 1S 0.02936 -0.04904 -0.06522 0.00953 0.02000 33 1PX 0.31075 -0.27692 0.13280 -0.01014 -0.01105 34 1PY 0.02086 -0.06536 0.00319 0.05441 0.39326 35 1PZ -0.04521 0.02669 -0.08094 0.34421 -0.06288 36 12 H 1S 0.29719 0.06213 -0.10973 0.02018 0.16714 37 13 H 1S 0.19541 0.18192 0.13406 -0.02279 -0.12392 38 14 H 1S -0.19538 0.18198 -0.13405 0.02297 -0.12389 39 15 H 1S -0.09285 0.18578 -0.23123 -0.11872 0.18634 40 16 H 1S 0.09288 0.18576 0.23124 0.11846 0.18650 16 17 18 19 20 O O O O O Eigenvalues -- -0.44409 -0.42319 -0.39117 -0.38935 -0.31570 1 1 C 1S 0.04085 -0.02501 -0.01246 0.00559 0.01322 2 1PX -0.27487 -0.02033 -0.05952 0.05498 -0.09838 3 1PY -0.05397 -0.20951 -0.01898 0.01503 0.02372 4 1PZ 0.10559 0.06486 -0.35588 0.33200 -0.45011 5 2 C 1S -0.06059 0.01940 0.00069 -0.00695 -0.00730 6 1PX 0.29453 0.13230 -0.08667 0.02715 -0.02914 7 1PY 0.01563 0.35726 0.00598 -0.09117 -0.00886 8 1PZ 0.01367 0.06442 -0.36313 0.33028 -0.24255 9 3 C 1S 0.06059 0.01941 -0.00069 -0.00695 -0.00730 10 1PX -0.29455 0.13227 0.08665 0.02724 -0.02914 11 1PY 0.01565 -0.35725 0.00588 0.09117 0.00886 12 1PZ 0.01366 -0.06441 -0.36278 -0.33067 0.24256 13 4 C 1S -0.04085 -0.02502 0.01246 0.00561 0.01321 14 1PX 0.27489 -0.02031 0.05947 0.05504 -0.09840 15 1PY -0.05399 0.20950 -0.01896 -0.01504 -0.02372 16 1PZ 0.10560 -0.06484 -0.35552 -0.33238 0.45012 17 5 H 1S 0.02602 0.23093 0.00465 -0.06000 0.01082 18 6 H 1S 0.06410 0.16920 0.01443 -0.01953 -0.00704 19 7 C 1S -0.02016 -0.02879 0.01443 0.00944 -0.00389 20 1PX -0.33035 -0.11129 0.04306 0.05293 0.01324 21 1PY -0.03281 -0.26135 0.03958 0.13527 0.04108 22 1PZ 0.12144 0.13841 0.21024 0.40831 0.35204 23 8 C 1S 0.02016 -0.02878 -0.01444 0.00943 -0.00389 24 1PX 0.33037 -0.11126 -0.04312 0.05288 0.01324 25 1PY -0.03283 0.26133 0.03973 -0.13524 -0.04109 26 1PZ 0.12144 -0.13840 0.21064 -0.40810 -0.35204 27 9 H 1S -0.06411 0.16920 -0.01441 -0.01954 -0.00704 28 10 C 1S 0.02604 0.02329 0.00512 0.00280 -0.00115 29 1PX -0.29193 0.06649 0.00334 0.00684 0.00639 30 1PY 0.00826 -0.27764 0.07324 0.01090 -0.05743 31 1PZ 0.10000 -0.00354 0.42018 -0.27385 -0.31281 32 11 C 1S -0.02604 0.02328 -0.00512 0.00279 -0.00115 33 1PX 0.29191 0.06650 -0.00333 0.00684 0.00639 34 1PY 0.00823 0.27764 0.07326 -0.01083 0.05743 35 1PZ 0.10000 0.00355 0.41991 0.27427 0.31280 36 12 H 1S -0.02604 0.23091 -0.00458 -0.06001 0.01082 37 13 H 1S 0.22922 -0.14732 -0.01102 0.02941 0.00199 38 14 H 1S -0.22920 -0.14734 0.01098 0.02942 0.00199 39 15 H 1S 0.19798 -0.12175 0.00558 0.01055 -0.00153 40 16 H 1S -0.19796 -0.12177 -0.00559 0.01055 -0.00153 21 22 23 24 25 V V V V V Eigenvalues -- -0.02302 0.04131 0.04152 0.09452 0.14385 1 1 C 1S -0.00954 -0.00027 -0.00397 -0.02733 0.03011 2 1PX 0.09683 0.06429 -0.05081 -0.01587 -0.02078 3 1PY -0.01330 -0.00735 0.00100 -0.01341 0.10021 4 1PZ 0.43062 0.32573 -0.31347 -0.26345 -0.00696 5 2 C 1S -0.00855 -0.00032 -0.00252 0.00715 0.04886 6 1PX -0.04102 -0.04955 0.06924 0.10579 0.13918 7 1PY -0.00509 0.02904 -0.01231 -0.00511 0.43811 8 1PZ -0.25036 -0.36534 0.35816 0.41826 0.00703 9 3 C 1S 0.00855 0.00032 -0.00252 0.00715 -0.04896 10 1PX 0.04102 0.04972 0.06913 0.10579 -0.13898 11 1PY -0.00508 0.02907 0.01224 0.00512 0.43804 12 1PZ -0.25037 -0.36621 -0.35728 -0.41824 0.00710 13 4 C 1S 0.00954 0.00025 -0.00397 -0.02734 -0.03013 14 1PX -0.09684 -0.06442 -0.05067 -0.01587 0.02085 15 1PY -0.01331 -0.00736 -0.00098 0.01341 0.10021 16 1PZ 0.43063 0.32649 0.31268 0.26344 -0.00697 17 5 H 1S 0.00345 0.00956 -0.01742 -0.01728 0.20540 18 6 H 1S -0.00183 0.00779 0.00276 0.00611 0.12690 19 7 C 1S 0.01014 0.01572 0.01309 0.01108 0.07747 20 1PX -0.00730 0.04403 0.02620 0.02409 0.10865 21 1PY -0.04863 0.07832 0.04681 -0.04973 0.19242 22 1PZ -0.35732 0.41874 0.24037 -0.34704 -0.05968 23 8 C 1S -0.01015 -0.01569 0.01313 0.01108 -0.07737 24 1PX 0.00730 -0.04396 0.02630 0.02409 -0.10844 25 1PY -0.04864 0.07822 -0.04700 0.04974 0.19233 26 1PZ -0.35732 0.41817 -0.24136 0.34703 -0.05968 27 9 H 1S 0.00184 -0.00778 0.00278 0.00611 -0.12686 28 10 C 1S 0.00258 0.00427 0.00693 0.01375 -0.12417 29 1PX -0.00897 0.01796 -0.01010 0.03419 0.01421 30 1PY 0.05772 -0.03277 0.07704 -0.04479 0.35408 31 1PZ 0.32683 -0.25860 0.44640 -0.34029 -0.04719 32 11 C 1S -0.00257 -0.00426 0.00693 0.01376 0.12416 33 1PX 0.00898 -0.01798 -0.01007 0.03419 -0.01416 34 1PY 0.05771 -0.03295 -0.07696 0.04480 0.35407 35 1PZ 0.32682 -0.25966 -0.44578 0.34030 -0.04721 36 12 H 1S -0.00345 -0.00961 -0.01739 -0.01729 -0.20540 37 13 H 1S 0.00042 -0.01156 -0.00367 0.01000 -0.07776 38 14 H 1S -0.00042 0.01155 -0.00370 0.01000 0.07785 39 15 H 1S -0.00224 0.00926 -0.00261 -0.00202 0.09468 40 16 H 1S 0.00224 -0.00927 -0.00259 -0.00203 -0.09475 26 27 28 29 30 V V V V V Eigenvalues -- 0.14661 0.15638 0.16799 0.19225 0.19874 1 1 C 1S -0.04360 -0.06439 -0.05383 -0.14604 0.17423 2 1PX 0.13914 0.03997 -0.00233 0.09995 -0.26776 3 1PY -0.00569 0.03161 -0.06726 -0.18612 0.14311 4 1PZ -0.00121 -0.00099 0.00791 -0.01056 0.05573 5 2 C 1S -0.16952 0.40499 0.20219 0.20679 -0.21583 6 1PX 0.38158 -0.14505 -0.24008 0.03976 -0.26206 7 1PY 0.12978 0.35269 -0.16098 -0.13876 0.07053 8 1PZ -0.11551 0.01855 0.01991 -0.04002 0.04223 9 3 C 1S -0.16955 -0.40497 -0.20220 0.20686 0.21591 10 1PX 0.38168 0.14498 0.24009 0.03984 0.26221 11 1PY -0.12996 0.35271 -0.16097 0.13879 0.07060 12 1PZ 0.11551 0.01853 0.01991 0.04004 0.04227 13 4 C 1S -0.04358 0.06440 0.05383 -0.14611 -0.17429 14 1PX 0.13913 -0.04000 0.00234 0.10003 0.26791 15 1PY 0.00564 0.03161 -0.06726 0.18618 0.14317 16 1PZ 0.00122 -0.00099 0.00791 0.01058 0.05576 17 5 H 1S 0.00509 0.00742 0.14097 -0.05914 -0.05190 18 6 H 1S 0.05648 0.13130 -0.04348 -0.08547 0.00457 19 7 C 1S 0.17696 -0.10560 -0.17313 -0.26858 0.18907 20 1PX 0.38970 -0.15984 -0.33812 0.15214 -0.22874 21 1PY 0.15380 -0.08116 -0.03221 -0.26360 0.10054 22 1PZ -0.02267 0.01086 0.03286 0.05265 -0.00960 23 8 C 1S 0.17701 0.10558 0.17313 -0.26863 -0.18885 24 1PX 0.38978 0.15979 0.33814 0.15219 0.22865 25 1PY -0.15392 -0.08114 -0.03220 0.26362 0.10052 26 1PZ 0.02270 0.01085 0.03286 -0.05267 -0.00961 27 9 H 1S 0.05653 -0.13130 0.04348 -0.08547 -0.00456 28 10 C 1S -0.01633 0.17012 -0.18084 0.16925 0.31298 29 1PX 0.12154 0.03697 0.10727 0.34698 0.15751 30 1PY 0.01431 -0.29488 0.36164 0.10864 0.06229 31 1PZ 0.01955 0.05281 -0.05928 0.01098 -0.00357 32 11 C 1S -0.01643 -0.17011 0.18085 0.16917 -0.31295 33 1PX 0.12155 -0.03699 -0.10728 0.34694 -0.15781 34 1PY -0.01455 -0.29488 0.36163 -0.10861 0.06227 35 1PZ -0.01952 0.05282 -0.05927 -0.01099 -0.00355 36 12 H 1S 0.00521 -0.00743 -0.14098 -0.05913 0.05176 37 13 H 1S 0.16936 0.05205 0.09505 0.12791 -0.14570 38 14 H 1S 0.16931 -0.05208 -0.09505 0.12795 0.14540 39 15 H 1S -0.13853 0.00495 -0.10930 0.11405 -0.05860 40 16 H 1S -0.13848 -0.00493 0.10930 0.11405 0.05853 31 32 33 34 35 V V V V V Eigenvalues -- 0.19994 0.21325 0.21509 0.21949 0.21971 1 1 C 1S 0.11585 0.09272 -0.10686 0.00831 -0.07773 2 1PX -0.24079 -0.24837 0.12251 0.18784 -0.28781 3 1PY 0.13804 0.15193 -0.20137 0.15285 -0.29876 4 1PZ 0.03579 0.05545 -0.02881 -0.03426 0.04771 5 2 C 1S -0.17293 -0.17548 0.14823 0.03815 -0.07245 6 1PX -0.19754 -0.22006 0.14927 0.04639 0.10128 7 1PY 0.11316 0.13031 -0.13653 -0.02165 0.09222 8 1PZ 0.06483 0.02667 -0.02409 -0.00614 -0.01818 9 3 C 1S -0.17280 0.17552 0.14813 -0.03817 -0.07244 10 1PX -0.19738 0.22010 0.14917 -0.04640 0.10130 11 1PY -0.11313 0.13036 0.13648 -0.02168 -0.09223 12 1PZ -0.06481 0.02668 0.02407 -0.00615 0.01818 13 4 C 1S 0.11575 -0.09277 -0.10683 -0.00831 -0.07775 14 1PX -0.24062 0.24839 0.12238 -0.18787 -0.28784 15 1PY -0.13795 0.15198 0.20131 0.15281 0.29879 16 1PZ -0.03576 0.05546 0.02878 -0.03427 -0.04772 17 5 H 1S 0.25751 -0.00296 0.42560 -0.35009 -0.13079 18 6 H 1S 0.03492 0.06767 -0.12440 0.15794 -0.22886 19 7 C 1S -0.20647 -0.11508 -0.15114 0.26661 0.19362 20 1PX 0.03974 0.18435 -0.09818 -0.08617 -0.01010 21 1PY 0.10105 -0.09580 0.34967 -0.19016 0.00541 22 1PZ -0.02963 0.00364 -0.04279 0.03365 -0.00066 23 8 C 1S -0.20663 0.11500 -0.15118 -0.26663 0.19362 24 1PX 0.03994 -0.18440 -0.09811 0.08622 -0.01009 25 1PY -0.10096 -0.09596 -0.34965 -0.19015 -0.00541 26 1PZ 0.02963 0.00366 0.04280 0.03366 0.00066 27 9 H 1S 0.03491 -0.06769 -0.12437 -0.15791 -0.22887 28 10 C 1S -0.11654 -0.31581 -0.05131 -0.07549 -0.10754 29 1PX 0.25720 0.06583 -0.09068 0.23933 -0.04416 30 1PY -0.05859 -0.12652 -0.00128 0.12981 -0.08353 31 1PZ 0.01907 0.02304 -0.00063 -0.01370 0.01078 32 11 C 1S -0.11682 0.31576 -0.05141 0.07555 -0.10755 33 1PX 0.25708 -0.06584 -0.09065 -0.23935 -0.04418 34 1PY 0.05866 -0.12650 0.00133 0.12975 0.08352 35 1PZ -0.01908 0.02303 0.00062 -0.01368 -0.01078 36 12 H 1S 0.25755 0.00316 0.42562 0.35009 -0.13080 37 13 H 1S 0.33363 0.34029 -0.03914 0.18080 0.07533 38 14 H 1S 0.33378 -0.34024 -0.03902 -0.18088 0.07532 39 15 H 1S 0.06844 -0.09593 0.05670 0.24488 0.40232 40 16 H 1S 0.06848 0.09597 0.05664 -0.24487 0.40226 36 37 38 39 40 V V V V V Eigenvalues -- 0.22480 0.22571 0.22948 0.23053 0.23933 1 1 C 1S 0.14411 0.07646 -0.02887 -0.38272 0.39949 2 1PX 0.21270 0.14431 0.11330 0.00433 0.12030 3 1PY -0.09678 0.01637 0.36196 0.16770 -0.07769 4 1PZ -0.04191 -0.03160 -0.01322 0.00382 -0.02349 5 2 C 1S 0.12498 -0.05559 -0.07541 0.11231 0.01545 6 1PX 0.00016 0.06721 -0.15825 0.08096 -0.18937 7 1PY -0.08576 -0.11805 -0.19320 -0.12260 0.10382 8 1PZ 0.00393 -0.00385 0.01785 -0.02391 0.02305 9 3 C 1S 0.12495 0.05562 0.07547 0.11224 -0.01548 10 1PX 0.00018 -0.06722 0.15830 0.08086 0.18934 11 1PY 0.08579 -0.11803 -0.19313 0.12270 0.10380 12 1PZ -0.00393 -0.00386 0.01786 0.02391 0.02305 13 4 C 1S 0.14413 -0.07640 0.02866 -0.38277 -0.39943 14 1PX 0.21269 -0.14424 -0.11330 0.00434 -0.12030 15 1PY 0.09682 0.01638 0.36184 -0.16793 -0.07770 16 1PZ 0.04192 -0.03159 -0.01322 -0.00383 -0.02350 17 5 H 1S -0.12000 0.29740 0.12311 -0.04727 -0.01095 18 6 H 1S -0.18167 -0.04301 0.34040 0.41770 -0.32789 19 7 C 1S 0.11840 -0.01665 -0.19772 0.06657 -0.09342 20 1PX -0.22769 -0.06276 -0.00096 -0.14116 0.01863 21 1PY -0.05523 0.33585 0.00186 0.01215 -0.10721 22 1PZ 0.01968 -0.04745 0.00299 0.01281 0.01153 23 8 C 1S 0.11836 0.01666 0.19775 0.06646 0.09341 24 1PX -0.22768 0.06271 0.00089 -0.14115 -0.01861 25 1PY 0.05512 0.33586 0.00185 -0.01216 -0.10721 26 1PZ -0.01966 -0.04746 0.00298 -0.01281 0.01153 27 9 H 1S -0.18172 0.04296 -0.34015 0.41794 0.32786 28 10 C 1S -0.27790 0.06419 0.01627 -0.15048 -0.04888 29 1PX 0.07490 0.31366 -0.21111 0.01153 -0.12810 30 1PY -0.21548 -0.17942 -0.01180 -0.11428 0.01754 31 1PZ 0.03757 0.03857 -0.00530 0.02158 -0.00580 32 11 C 1S -0.27788 -0.06425 -0.01634 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0.01467 0.01179 -0.01981 34 1PY -0.01305 0.00769 -0.00618 -0.04633 0.00071 35 1PZ 0.01234 -0.05646 0.00765 -0.21401 -0.00081 36 12 H 1S -0.00719 0.00608 -0.00739 -0.00745 0.03869 37 13 H 1S 0.00524 -0.00490 0.00312 0.00366 0.00559 38 14 H 1S -0.00716 0.01004 -0.00365 -0.00641 0.05150 39 15 H 1S 0.00111 0.00170 0.01105 0.00656 -0.01666 40 16 H 1S 0.55541 0.71537 0.35564 -0.12758 -0.00981 6 7 8 9 10 6 1PX 0.94368 7 1PY -0.00266 0.94761 8 1PZ -0.00082 0.00274 0.95159 9 3 C 1S 0.00004 0.47448 0.00317 1.09576 10 1PX 0.09126 0.00531 -0.01179 -0.00856 0.94368 11 1PY -0.00528 -0.65782 -0.01500 -0.01225 0.00266 12 1PZ 0.01179 -0.01500 0.24575 -0.00587 0.00083 13 4 C 1S -0.00312 -0.01701 -0.00125 0.32615 0.41608 14 1PX -0.00329 0.01868 -0.00929 -0.42499 -0.35238 15 1PY -0.01198 0.03199 -0.00413 -0.27974 -0.32769 16 1PZ 0.00785 0.00728 0.00778 -0.09081 -0.23442 17 5 H 1S 0.02847 0.00419 0.00300 0.03869 0.00295 18 6 H 1S -0.01889 -0.00690 0.00211 0.05263 0.00235 19 7 C 1S -0.40929 -0.20966 0.06049 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-0.00006 -0.02280 -0.00142 -0.00981 -0.00462 40 16 H 1S -0.00462 0.01994 0.00006 -0.01666 -0.00006 11 12 13 14 15 11 1PY 0.94761 12 1PZ 0.00274 0.95159 13 4 C 1S 0.26259 0.07571 1.12910 14 1PX -0.31880 -0.23909 0.05192 1.06878 15 1PY -0.08168 -0.07487 0.03037 -0.05351 1.11749 16 1PZ -0.08074 0.88669 0.00887 0.00565 -0.00936 17 5 H 1S -0.05887 -0.00581 -0.00719 0.00608 0.00739 18 6 H 1S -0.07373 -0.00127 0.00639 0.00618 -0.00258 19 7 C 1S 0.01775 0.00145 0.01995 -0.01861 -0.01781 20 1PX 0.03332 0.00543 0.02780 -0.02675 -0.02369 21 1PY 0.02548 0.00879 0.01750 -0.01726 -0.01199 22 1PZ -0.00785 0.00720 -0.00415 -0.00985 0.00526 23 8 C 1S 0.20965 -0.06049 -0.01975 0.02711 -0.01159 24 1PX 0.29816 -0.10157 -0.01628 0.02680 0.00687 25 1PY -0.06925 0.06367 -0.00536 -0.02238 -0.00485 26 1PZ 0.04121 0.24552 -0.00035 -0.00298 0.00451 27 9 H 1S 0.00690 -0.00211 0.55815 -0.02413 0.80840 28 10 C 1S -0.00234 0.00167 0.02215 -0.02215 -0.00924 29 1PX -0.02078 0.00965 0.02873 -0.02750 -0.01467 30 1PY 0.00484 0.00256 0.01305 -0.00769 -0.00618 31 1PZ -0.00515 0.00529 -0.01234 0.05647 0.00766 32 11 C 1S 0.00401 0.00427 0.00395 -0.00610 -0.00503 33 1PX 0.00937 0.00009 0.00156 -0.00159 -0.00186 34 1PY -0.01287 -0.00716 0.00085 -0.00237 -0.00292 35 1PZ 0.01627 -0.05567 0.00234 0.00406 -0.00182 36 12 H 1S -0.00418 -0.00300 -0.00988 0.00184 0.00781 37 13 H 1S 0.03316 -0.01182 -0.00716 0.01004 0.00365 38 14 H 1S 0.00095 0.00029 0.00524 -0.00490 -0.00312 39 15 H 1S -0.01994 -0.00006 0.55541 0.71537 -0.35563 40 16 H 1S 0.02281 0.00142 0.00111 0.00170 -0.01105 16 17 18 19 20 16 1PZ 1.05065 17 5 H 1S 0.00745 0.84695 18 6 H 1S -0.00413 0.01764 0.84567 19 7 C 1S -0.02189 0.56795 -0.01891 1.11841 20 1PX -0.02758 0.01551 -0.01897 0.01291 0.97788 21 1PY -0.00916 -0.78898 -0.01218 -0.06573 -0.00316 22 1PZ 0.06379 0.12016 -0.00022 0.01170 0.00254 23 8 C 1S 0.01027 0.00731 -0.00758 -0.01921 -0.00101 24 1PX 0.01209 0.00081 -0.01118 -0.00101 -0.01550 25 1PY 0.00214 -0.00261 0.00763 0.01310 -0.00161 26 1PZ 0.00437 -0.00043 -0.00429 -0.00111 -0.02196 27 9 H 1S 0.01007 0.00942 0.00554 -0.00758 -0.01118 28 10 C 1S -0.01502 0.04942 -0.00136 0.00107 0.00345 29 1PX -0.01180 0.00288 -0.00149 -0.00713 0.00912 30 1PY -0.04633 -0.07547 -0.00080 0.00496 -0.02236 31 1PZ -0.21401 0.01590 0.00298 -0.00193 0.00336 32 11 C 1S -0.00225 -0.01801 0.00431 0.31880 -0.42691 33 1PX -0.00044 -0.01719 0.00573 0.44620 -0.41568 34 1PY -0.00265 0.00294 -0.00038 -0.24740 0.32536 35 1PZ -0.01230 -0.00298 0.00212 0.02491 0.01101 36 12 H 1S 0.01729 0.01179 0.00942 0.00731 0.00081 37 13 H 1S 0.00641 -0.01383 -0.00066 0.03805 -0.04293 38 14 H 1S -0.00366 -0.01438 -0.00412 -0.01876 0.01169 39 15 H 1S 0.12759 -0.00320 -0.00090 0.00390 0.00487 40 16 H 1S -0.00656 0.00341 0.00361 0.05401 0.06776 21 22 23 24 25 21 1PY 1.06721 22 1PZ -0.00825 1.00766 23 8 C 1S -0.01310 0.00111 1.11841 24 1PX 0.00161 0.02196 0.01291 0.97788 25 1PY 0.00130 -0.03906 0.06573 0.00316 1.06721 26 1PZ -0.03906 -0.25234 -0.01170 -0.00254 -0.00825 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0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.84695 37 13 H 1S 0.00000 0.85344 38 14 H 1S 0.00000 0.00000 0.85344 39 15 H 1S 0.00000 0.00000 0.00000 0.84012 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.84012 Gross orbital populations: 1 1 1 C 1S 1.12909 2 1PX 1.06878 3 1PY 1.11750 4 1PZ 1.05065 5 2 C 1S 1.09575 6 1PX 0.94368 7 1PY 0.94761 8 1PZ 0.95159 9 3 C 1S 1.09576 10 1PX 0.94368 11 1PY 0.94761 12 1PZ 0.95159 13 4 C 1S 1.12910 14 1PX 1.06878 15 1PY 1.11749 16 1PZ 1.05065 17 5 H 1S 0.84695 18 6 H 1S 0.84567 19 7 C 1S 1.11841 20 1PX 0.97788 21 1PY 1.06721 22 1PZ 1.00766 23 8 C 1S 1.11841 24 1PX 0.97788 25 1PY 1.06721 26 1PZ 1.00766 27 9 H 1S 0.84567 28 10 C 1S 1.11189 29 1PX 1.04446 30 1PY 0.98651 31 1PZ 0.99514 32 11 C 1S 1.11189 33 1PX 1.04446 34 1PY 0.98652 35 1PZ 0.99513 36 12 H 1S 0.84695 37 13 H 1S 0.85344 38 14 H 1S 0.85344 39 15 H 1S 0.84012 40 16 H 1S 0.84012 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.366025 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.938640 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.938644 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.366022 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.846948 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845671 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.171154 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.171150 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.845673 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.138000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.137999 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846946 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 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 0.853441 0.000000 0.000000 0.000000 14 H 0.000000 0.853440 0.000000 0.000000 15 H 0.000000 0.000000 0.840124 0.000000 16 H 0.000000 0.000000 0.000000 0.840122 Mulliken charges: 1 1 C -0.366025 2 C 0.061360 3 C 0.061356 4 C -0.366022 5 H 0.153052 6 H 0.154329 7 C -0.171154 8 C -0.171150 9 H 0.154327 10 C -0.138000 11 C -0.137999 12 H 0.153054 13 H 0.146559 14 H 0.146560 15 H 0.159876 16 H 0.159878 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.051818 2 C 0.061360 3 C 0.061356 4 C -0.051818 7 C -0.018102 8 C -0.018097 10 C 0.008559 11 C 0.008561 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2693 Y= 0.0000 Z= 0.0000 Tot= 0.2693 N-N= 1.858222461140D+02 E-N=-3.217122933591D+02 KE=-2.471016971705D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.075628 -1.071509 2 O -0.996998 -0.990054 3 O -0.975818 -0.973558 4 O -0.895592 -0.887044 5 O -0.824231 -0.826549 6 O -0.758250 -0.748115 7 O -0.714930 -0.712414 8 O -0.621182 -0.602678 9 O -0.595980 -0.551321 10 O -0.588377 -0.590174 11 O -0.524409 -0.507286 12 O -0.517474 -0.475861 13 O -0.504809 -0.507880 14 O -0.482308 -0.471102 15 O -0.481948 -0.468506 16 O -0.444094 -0.423606 17 O -0.423187 -0.421277 18 O -0.391167 -0.396439 19 O -0.389350 -0.391302 20 O -0.315700 -0.338409 21 V -0.023018 -0.290662 22 V 0.041306 -0.253336 23 V 0.041522 -0.249676 24 V 0.094517 -0.218976 25 V 0.143847 -0.195723 26 V 0.146613 -0.195095 27 V 0.156377 -0.213132 28 V 0.167990 -0.187831 29 V 0.192251 -0.181652 30 V 0.198738 -0.182622 31 V 0.199936 -0.210759 32 V 0.213250 -0.195203 33 V 0.215091 -0.203784 34 V 0.219492 -0.216089 35 V 0.219713 -0.216859 36 V 0.224800 -0.206001 37 V 0.225706 -0.187214 38 V 0.229475 -0.192870 39 V 0.230531 -0.230265 40 V 0.239333 -0.222052 Total kinetic energy from orbitals=-2.471016971705D+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 -0.013640464 -0.012810561 -0.003238359 2 6 0.012846636 0.012750439 0.003470735 3 6 0.012868296 -0.012765290 -0.003473599 4 6 -0.013653508 0.012820471 0.003238731 5 1 0.001119361 -0.007603590 0.001104916 6 1 -0.000664359 -0.001222889 -0.000154976 7 6 0.006208565 -0.001121679 0.001230804 8 6 0.006205299 0.001127972 -0.001230983 9 1 -0.000665211 0.001223971 0.000155967 10 6 0.000418973 0.008948291 -0.001974680 11 6 0.000414346 -0.008950712 0.001975285 12 1 0.001119390 0.007604933 -0.001105865 13 1 0.002860146 0.003641489 -0.000514521 14 1 0.002860655 -0.003642708 0.000514730 15 1 -0.009150619 -0.001520042 0.001638387 16 1 -0.009147507 0.001519905 -0.001636574 ------------------------------------------------------------------- Cartesian Forces: Max 0.013653508 RMS 0.006452535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026978927 RMS 0.005829289 Search for a local minimum. Step number 1 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00999 0.01310 0.01457 0.01696 0.01725 Eigenvalues --- 0.01912 0.01944 0.02101 0.02366 0.02602 Eigenvalues --- 0.02602 0.02602 0.02602 0.15996 0.15996 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.21993 0.22175 0.24111 0.24979 Eigenvalues --- 0.24989 0.32458 0.32738 0.33350 0.33350 Eigenvalues --- 0.33747 0.34221 0.34221 0.34239 0.34240 Eigenvalues --- 0.34489 0.36011 0.36011 0.52703 0.52706 Eigenvalues --- 0.52870 0.54592 RFO step: Lambda=-5.73546940D-03 EMin= 9.98719995D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02827207 RMS(Int)= 0.00013074 Iteration 2 RMS(Cart)= 0.00021764 RMS(Int)= 0.00001725 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001725 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57229 -0.02696 0.00000 -0.05060 -0.05060 2.52169 R2 2.04064 -0.00123 0.00000 -0.00337 -0.00337 2.03727 R3 2.06927 -0.00914 0.00000 -0.02625 -0.02625 2.04303 R4 2.81135 -0.00587 0.00000 -0.01661 -0.01662 2.79474 R5 2.80775 -0.01237 0.00000 -0.03562 -0.03563 2.77212 R6 2.57232 -0.02698 0.00000 -0.05064 -0.05064 2.52168 R7 2.80775 -0.01237 0.00000 -0.03563 -0.03563 2.77211 R8 2.04064 -0.00123 0.00000 -0.00337 -0.00337 2.03727 R9 2.06928 -0.00914 0.00000 -0.02626 -0.02626 2.04303 R10 2.08442 -0.00767 0.00000 -0.02260 -0.02260 2.06182 R11 2.54683 -0.00417 0.00000 -0.00759 -0.00758 2.53925 R12 2.54684 -0.00417 0.00000 -0.00760 -0.00759 2.53925 R13 2.08442 -0.00767 0.00000 -0.02260 -0.02260 2.06182 R14 2.79281 -0.01548 0.00000 -0.04424 -0.04423 2.74857 R15 2.06959 -0.00424 0.00000 -0.01220 -0.01220 2.05739 R16 2.06959 -0.00424 0.00000 -0.01220 -0.01220 2.05740 A1 2.14794 0.00066 0.00000 0.00401 0.00401 2.15195 A2 2.17231 -0.00269 0.00000 -0.01620 -0.01620 2.15611 A3 1.96293 0.00202 0.00000 0.01219 0.01219 1.97512 A4 2.13645 0.00142 0.00000 0.00493 0.00493 2.14138 A5 2.10802 -0.00091 0.00000 -0.00418 -0.00418 2.10384 A6 2.03823 -0.00050 0.00000 -0.00058 -0.00060 2.03763 A7 2.13643 0.00142 0.00000 0.00494 0.00494 2.14137 A8 2.03826 -0.00050 0.00000 -0.00059 -0.00062 2.03765 A9 2.10800 -0.00091 0.00000 -0.00418 -0.00418 2.10383 A10 2.14794 0.00066 0.00000 0.00400 0.00400 2.15195 A11 2.17231 -0.00269 0.00000 -0.01621 -0.01621 2.15610 A12 1.96292 0.00202 0.00000 0.01220 0.01220 1.97512 A13 2.04141 -0.00155 0.00000 -0.00907 -0.00908 2.03233 A14 2.12022 0.00055 0.00000 0.00281 0.00281 2.12303 A15 2.12132 0.00101 0.00000 0.00641 0.00640 2.12772 A16 2.12020 0.00055 0.00000 0.00283 0.00282 2.12302 A17 2.04142 -0.00156 0.00000 -0.00908 -0.00909 2.03233 A18 2.12133 0.00101 0.00000 0.00640 0.00639 2.12772 A19 2.10604 -0.00003 0.00000 -0.00088 -0.00088 2.10516 A20 2.11948 0.00200 0.00000 0.01242 0.01240 2.13188 A21 2.05765 -0.00197 0.00000 -0.01149 -0.01151 2.04614 A22 2.10604 -0.00003 0.00000 -0.00088 -0.00088 2.10516 A23 2.11947 0.00200 0.00000 0.01242 0.01241 2.13188 A24 2.05765 -0.00197 0.00000 -0.01150 -0.01151 2.04614 D1 -3.13800 -0.00005 0.00000 -0.00312 -0.00312 -3.14112 D2 -0.03105 0.00003 0.00000 0.00271 0.00272 -0.02833 D3 -0.00178 -0.00009 0.00000 -0.00453 -0.00453 -0.00631 D4 3.10517 -0.00001 0.00000 0.00130 0.00130 3.10647 D5 -0.36791 0.00037 0.00000 0.02199 0.02200 -0.34591 D6 2.80703 0.00031 0.00000 0.01645 0.01644 2.82347 D7 2.80702 0.00031 0.00000 0.01645 0.01645 2.82347 D8 -0.30123 0.00024 0.00000 0.01091 0.01089 -0.29034 D9 0.22207 -0.00007 0.00000 -0.00524 -0.00524 0.21683 D10 -2.89653 -0.00021 0.00000 -0.01264 -0.01263 -2.90916 D11 -2.95228 0.00005 0.00000 0.00038 0.00037 -2.95191 D12 0.21230 -0.00010 0.00000 -0.00702 -0.00702 0.20529 D13 -3.13798 -0.00005 0.00000 -0.00314 -0.00314 -3.14112 D14 -0.00180 -0.00009 0.00000 -0.00451 -0.00451 -0.00631 D15 -0.03104 0.00003 0.00000 0.00269 0.00270 -0.02834 D16 3.10514 -0.00001 0.00000 0.00132 0.00133 3.10647 D17 0.21233 -0.00010 0.00000 -0.00703 -0.00703 0.20531 D18 -2.95225 0.00004 0.00000 0.00037 0.00036 -2.95190 D19 -2.89649 -0.00021 0.00000 -0.01266 -0.01264 -2.90913 D20 0.22211 -0.00007 0.00000 -0.00526 -0.00526 0.21685 D21 -0.01503 -0.00009 0.00000 -0.00093 -0.00092 -0.01595 D22 3.11970 0.00005 0.00000 0.00612 0.00618 3.12588 D23 -3.13257 -0.00021 0.00000 -0.00847 -0.00850 -3.14108 D24 0.00216 -0.00007 0.00000 -0.00142 -0.00140 0.00075 D25 -0.01506 -0.00009 0.00000 -0.00092 -0.00091 -0.01597 D26 3.11969 0.00005 0.00000 0.00612 0.00618 3.12587 D27 -3.13260 -0.00021 0.00000 -0.00846 -0.00849 -3.14109 D28 0.00214 -0.00007 0.00000 -0.00142 -0.00140 0.00074 D29 -0.09030 0.00005 0.00000 0.00485 0.00483 -0.08547 D30 3.05792 -0.00010 0.00000 -0.00205 -0.00202 3.05589 D31 3.05790 -0.00010 0.00000 -0.00204 -0.00202 3.05589 D32 -0.07707 -0.00026 0.00000 -0.00893 -0.00887 -0.08593 Item Value Threshold Converged? Maximum Force 0.026979 0.000450 NO RMS Force 0.005829 0.000300 NO Maximum Displacement 0.071862 0.001800 NO RMS Displacement 0.028264 0.001200 NO Predicted change in Energy=-2.915154D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.728489 1.456920 0.216541 2 6 0 0.622203 0.739356 0.011802 3 6 0 0.622179 -0.739366 -0.011802 4 6 0 1.728442 -1.456952 -0.216554 5 1 0 -0.649406 2.480715 -0.332501 6 1 0 1.739649 2.534760 0.236128 7 6 0 -0.673986 1.402531 -0.167132 8 6 0 -0.674016 -1.402520 0.167138 9 1 0 1.739577 -2.534791 -0.236139 10 6 0 -1.829343 -0.718664 0.111256 11 6 0 -1.829327 0.718697 -0.111265 12 1 0 -0.649453 -2.480701 0.332523 13 1 0 -2.796479 -1.204679 0.228569 14 1 0 -2.796453 1.204732 -0.228586 15 1 0 2.702092 -1.018421 -0.385449 16 1 0 2.702131 1.018369 0.385430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334423 0.000000 3 C 2.469764 1.478911 0.000000 4 C 2.945881 2.469753 1.334418 0.000000 5 H 2.646505 2.183544 3.476880 4.601394 0.000000 6 H 1.078077 2.126613 3.468445 4.017314 2.456388 7 C 2.433526 1.466944 2.508364 3.735069 1.091069 8 C 3.735086 2.508375 1.466940 2.433513 3.915324 9 H 4.017312 3.468435 2.126608 1.078075 5.556243 10 C 4.171621 2.854084 2.454696 3.648337 3.438779 11 C 3.648354 2.454704 2.854071 4.171601 2.132104 12 H 4.601404 3.476886 2.183542 2.646495 5.005787 13 H 5.249723 3.938737 3.458542 4.553755 4.301959 14 H 4.553772 3.458550 3.938725 5.249703 2.499748 15 H 2.727197 2.752004 2.131554 1.081123 4.845543 16 H 1.081124 2.131559 2.752022 2.727208 3.726484 6 7 8 9 10 6 H 0.000000 7 C 2.696329 0.000000 8 C 4.618735 2.824898 0.000000 9 H 5.091502 4.618718 2.696313 0.000000 10 C 4.830949 2.431424 1.343713 4.019477 0.000000 11 C 4.019497 1.343713 2.431422 4.830927 1.454483 12 H 5.556253 3.915322 1.091068 2.456373 2.132105 13 H 5.878768 3.385129 2.132549 4.749838 1.088726 14 H 4.749858 2.132549 3.385129 5.878747 2.179506 15 H 3.733330 4.160116 3.442526 1.802250 4.568421 16 H 1.802251 3.442538 4.160134 3.733337 4.860732 11 12 13 14 15 11 C 0.000000 12 H 3.438778 0.000000 13 H 2.179505 2.499752 0.000000 14 H 1.088727 4.301961 2.452397 0.000000 15 H 4.860711 3.726472 5.535882 5.933043 0.000000 16 H 4.568437 4.845555 5.933065 5.535898 2.177789 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 1.725645 -1.456673 -0.218161 2 6 0 0.619357 -0.739341 -0.012625 3 6 0 0.619328 0.739354 0.012620 4 6 0 1.725590 1.456715 0.218168 5 1 0 -0.652247 -2.481085 0.329746 6 1 0 1.736808 -2.534492 -0.238945 7 6 0 -0.676830 -1.402718 0.165573 8 6 0 -0.676868 1.402703 -0.165583 9 1 0 1.736722 2.534533 0.238950 10 6 0 -1.832194 0.718782 -0.110459 11 6 0 -1.832173 -0.718825 0.110466 12 1 0 -0.652309 2.481066 -0.329771 13 1 0 -2.799331 1.204923 -0.227232 14 1 0 -2.799297 -1.204993 0.227248 15 1 0 2.699240 1.018000 0.386576 16 1 0 2.699285 -1.017932 -0.386564 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2215090 2.3788046 1.3897221 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 187.2132554578 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "H:\Computational 3\Real\Excercise 3\broken symettry xylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000119 0.000000 -0.000002 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.878115326958E-01 A.U. after 11 cycles NFock= 10 Conv=0.71D-08 -V/T= 1.0035 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 0.010194313 0.005474382 0.001604786 2 6 -0.004296505 -0.001094687 -0.000621220 3 6 -0.004295739 0.001098362 0.000621996 4 6 0.010200097 -0.005477628 -0.001605158 5 1 -0.000411804 -0.000343293 0.000154900 6 1 0.000693918 0.001216587 0.000149288 7 6 -0.001635696 0.005539783 -0.001125211 8 6 -0.001638355 -0.005538667 0.001125569 9 1 0.000694269 -0.001217627 -0.000149682 10 6 -0.004499050 -0.002186980 0.000757375 11 6 -0.004498349 0.002187635 -0.000757434 12 1 -0.000411902 0.000342615 -0.000155078 13 1 -0.000183114 -0.000322082 -0.000001351 14 1 -0.000182623 0.000321811 0.000001567 15 1 0.000135571 -0.000619739 -0.000048498 16 1 0.000134969 0.000619526 0.000048151 ------------------------------------------------------------------- Cartesian Forces: Max 0.010200097 RMS 0.003025276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013354427 RMS 0.002969413 Search for a local minimum. Step number 2 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.77D-03 DEPred=-2.92D-03 R= 6.08D-01 TightC=F SS= 1.41D+00 RLast= 1.29D-01 DXNew= 5.0454D-01 3.8582D-01 Trust test= 6.08D-01 RLast= 1.29D-01 DXMaxT set to 3.86D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00994 0.01311 0.01457 0.01693 0.01728 Eigenvalues --- 0.01920 0.01955 0.02106 0.02371 0.02602 Eigenvalues --- 0.02602 0.02602 0.02602 0.15878 0.15998 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16076 0.21994 0.22144 0.24135 0.24931 Eigenvalues --- 0.24992 0.30873 0.32718 0.33188 0.33350 Eigenvalues --- 0.33809 0.33922 0.34221 0.34224 0.34239 Eigenvalues --- 0.35962 0.36011 0.37947 0.52704 0.52829 Eigenvalues --- 0.53980 0.74614 RFO step: Lambda=-2.82162771D-04 EMin= 9.93889686D-03 Quartic linear search produced a step of -0.27890. Iteration 1 RMS(Cart)= 0.01533471 RMS(Int)= 0.00004679 Iteration 2 RMS(Cart)= 0.00007678 RMS(Int)= 0.00000638 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000638 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52169 0.01335 0.01411 0.00128 0.01539 2.53708 R2 2.03727 0.00123 0.00094 0.00130 0.00224 2.03951 R3 2.04303 -0.00012 0.00732 -0.00925 -0.00193 2.04109 R4 2.79474 0.00898 0.00463 0.01365 0.01828 2.81302 R5 2.77212 0.00730 0.00994 0.00336 0.01329 2.78542 R6 2.52168 0.01335 0.01412 0.00128 0.01540 2.53708 R7 2.77211 0.00730 0.00994 0.00336 0.01330 2.78542 R8 2.03727 0.00123 0.00094 0.00130 0.00224 2.03951 R9 2.04303 -0.00012 0.00732 -0.00926 -0.00193 2.04109 R10 2.06182 -0.00037 0.00630 -0.00856 -0.00226 2.05956 R11 2.53925 0.00527 0.00212 0.00425 0.00637 2.54562 R12 2.53925 0.00527 0.00212 0.00425 0.00637 2.54562 R13 2.06182 -0.00037 0.00630 -0.00856 -0.00226 2.05956 R14 2.74857 0.00503 0.01234 -0.00491 0.00742 2.75600 R15 2.05739 0.00031 0.00340 -0.00354 -0.00013 2.05726 R16 2.05740 0.00031 0.00340 -0.00354 -0.00014 2.05726 A1 2.15195 0.00052 -0.00112 0.00379 0.00267 2.15462 A2 2.15611 0.00038 0.00452 -0.00424 0.00028 2.15638 A3 1.97512 -0.00090 -0.00340 0.00044 -0.00296 1.97216 A4 2.14138 0.00055 -0.00138 0.00305 0.00167 2.14306 A5 2.10384 0.00030 0.00117 -0.00085 0.00032 2.10415 A6 2.03763 -0.00085 0.00017 -0.00203 -0.00187 2.03576 A7 2.14137 0.00055 -0.00138 0.00306 0.00168 2.14305 A8 2.03765 -0.00085 0.00017 -0.00204 -0.00188 2.03577 A9 2.10383 0.00030 0.00116 -0.00084 0.00032 2.10415 A10 2.15195 0.00052 -0.00112 0.00379 0.00267 2.15462 A11 2.15610 0.00038 0.00452 -0.00424 0.00028 2.15638 A12 1.97512 -0.00090 -0.00340 0.00044 -0.00296 1.97216 A13 2.03233 0.00011 0.00253 -0.00266 -0.00013 2.03220 A14 2.12303 0.00061 -0.00078 0.00340 0.00261 2.12564 A15 2.12772 -0.00071 -0.00179 -0.00067 -0.00245 2.12527 A16 2.12302 0.00061 -0.00079 0.00341 0.00262 2.12564 A17 2.03233 0.00011 0.00253 -0.00267 -0.00013 2.03221 A18 2.12772 -0.00071 -0.00178 -0.00067 -0.00245 2.12527 A19 2.10516 0.00024 0.00024 0.00051 0.00075 2.10590 A20 2.13188 -0.00033 -0.00346 0.00320 -0.00025 2.13164 A21 2.04614 0.00009 0.00321 -0.00371 -0.00050 2.04565 A22 2.10516 0.00024 0.00025 0.00051 0.00075 2.10590 A23 2.13188 -0.00033 -0.00346 0.00320 -0.00025 2.13163 A24 2.04614 0.00009 0.00321 -0.00372 -0.00050 2.04565 D1 -3.14112 0.00000 0.00087 -0.00367 -0.00280 3.13927 D2 -0.02833 0.00001 -0.00076 0.00368 0.00293 -0.02541 D3 -0.00631 -0.00001 0.00126 -0.00498 -0.00372 -0.01003 D4 3.10647 -0.00001 -0.00036 0.00237 0.00201 3.10848 D5 -0.34591 0.00020 -0.00614 0.03062 0.02448 -0.32143 D6 2.82347 0.00018 -0.00459 0.02352 0.01893 2.84240 D7 2.82347 0.00018 -0.00459 0.02353 0.01893 2.84240 D8 -0.29034 0.00016 -0.00304 0.01643 0.01338 -0.27695 D9 0.21683 -0.00009 0.00146 -0.01324 -0.01178 0.20505 D10 -2.90916 0.00000 0.00352 -0.01813 -0.01462 -2.92378 D11 -2.95191 -0.00007 -0.00010 -0.00624 -0.00634 -2.95825 D12 0.20529 0.00002 0.00196 -0.01112 -0.00918 0.19611 D13 -3.14112 0.00000 0.00088 -0.00367 -0.00280 3.13927 D14 -0.00631 -0.00001 0.00126 -0.00497 -0.00371 -0.01002 D15 -0.02834 0.00001 -0.00075 0.00368 0.00293 -0.02541 D16 3.10647 -0.00001 -0.00037 0.00238 0.00201 3.10848 D17 0.20531 0.00002 0.00196 -0.01114 -0.00919 0.19611 D18 -2.95190 -0.00007 -0.00010 -0.00626 -0.00635 -2.95825 D19 -2.90913 0.00000 0.00353 -0.01814 -0.01463 -2.92377 D20 0.21685 -0.00009 0.00147 -0.01326 -0.01179 0.20506 D21 -0.01595 -0.00002 0.00026 0.00083 0.00108 -0.01486 D22 3.12588 -0.00009 -0.00172 0.00432 0.00259 3.12847 D23 -3.14108 0.00007 0.00237 -0.00431 -0.00193 3.14018 D24 0.00075 -0.00001 0.00039 -0.00082 -0.00043 0.00033 D25 -0.01597 -0.00002 0.00025 0.00084 0.00110 -0.01487 D26 3.12587 -0.00009 -0.00172 0.00432 0.00259 3.12847 D27 -3.14109 0.00007 0.00237 -0.00430 -0.00192 3.14017 D28 0.00074 -0.00001 0.00039 -0.00081 -0.00042 0.00032 D29 -0.08547 -0.00011 -0.00135 0.00421 0.00288 -0.08259 D30 3.05589 -0.00004 0.00056 0.00088 0.00145 3.05734 D31 3.05589 -0.00004 0.00056 0.00089 0.00146 3.05734 D32 -0.08593 0.00004 0.00247 -0.00244 0.00002 -0.08591 Item Value Threshold Converged? Maximum Force 0.013354 0.000450 NO RMS Force 0.002969 0.000300 NO Maximum Displacement 0.037355 0.001800 NO RMS Displacement 0.015345 0.001200 NO Predicted change in Energy=-4.620909D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.738432 1.467985 0.205945 2 6 0 0.624299 0.744176 0.012828 3 6 0 0.624280 -0.744188 -0.012832 4 6 0 1.738396 -1.468021 -0.205958 5 1 0 -0.659427 2.486283 -0.315742 6 1 0 1.751100 2.547014 0.224480 7 6 0 -0.680578 1.408150 -0.157609 8 6 0 -0.680609 -1.408137 0.157610 9 1 0 1.751043 -2.547050 -0.224490 10 6 0 -1.838392 -0.721510 0.105531 11 6 0 -1.838376 0.721548 -0.105532 12 1 0 -0.659480 -2.486269 0.315748 13 1 0 -2.805713 -1.207980 0.218700 14 1 0 -2.805685 1.208040 -0.218706 15 1 0 2.713491 -1.031791 -0.365682 16 1 0 2.713517 1.031735 0.365668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342567 0.000000 3 C 2.486545 1.488586 0.000000 4 C 2.964758 2.486543 1.342567 0.000000 5 H 2.656843 2.188800 3.489356 4.625811 0.000000 6 H 1.079263 2.136516 3.486840 4.038062 2.471067 7 C 2.446908 1.473979 2.521145 3.758475 1.089874 8 C 3.758480 2.521150 1.473978 2.446907 3.923139 9 H 4.038061 3.486838 2.136517 1.079262 5.581499 10 C 4.194954 2.867347 2.465619 3.667113 3.443453 11 C 3.667116 2.465621 2.867341 4.194949 2.132697 12 H 4.625814 3.489359 2.188801 2.656843 5.012490 13 H 5.273538 3.951997 3.468942 4.571311 4.305781 14 H 4.571313 3.468944 3.951991 5.273532 2.499949 15 H 2.743424 2.768041 2.138228 1.080101 4.874004 16 H 1.080101 2.138228 2.768046 2.743428 3.735878 6 7 8 9 10 6 H 0.000000 7 C 2.712206 0.000000 8 C 4.643371 2.833873 0.000000 9 H 5.113811 4.643367 2.712205 0.000000 10 C 4.856115 2.438284 1.347083 4.040490 0.000000 11 C 4.040491 1.347082 2.438283 4.856110 1.458411 12 H 5.581502 3.923138 1.089873 2.471067 2.132698 13 H 5.904622 3.391452 2.135383 4.770068 1.088655 14 H 4.770069 2.135383 3.391451 5.904617 2.182647 15 H 3.752643 4.185248 3.454762 1.800625 4.586715 16 H 1.800625 3.454763 4.185254 3.752645 4.884815 11 12 13 14 15 11 C 0.000000 12 H 3.443452 0.000000 13 H 2.182646 2.499951 0.000000 14 H 1.088655 4.305781 2.455295 0.000000 15 H 4.884809 3.735878 5.552851 5.958166 0.000000 16 H 4.586717 4.874008 5.958173 5.552853 2.189294 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 1.736215 -1.467918 -0.206507 2 6 0 0.622087 -0.744176 -0.013114 3 6 0 0.622078 0.744179 0.013111 4 6 0 1.736200 1.467931 0.206511 5 1 0 -0.661650 -2.486398 0.314797 6 1 0 1.748876 -2.546940 -0.225452 7 6 0 -0.682793 -1.408205 0.157073 8 6 0 -0.682806 1.408201 -0.157077 9 1 0 1.748854 2.546953 0.225453 10 6 0 -1.840594 0.721562 -0.105256 11 6 0 -1.840587 -0.721575 0.105259 12 1 0 -0.661670 2.486393 -0.314805 13 1 0 -2.807911 1.208082 -0.218240 14 1 0 -2.807900 -1.208103 0.218249 15 1 0 2.711292 1.031633 0.366067 16 1 0 2.711303 -1.031614 -0.366066 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1930917 2.3571478 1.3749270 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6995646015 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "H:\Computational 3\Real\Excercise 3\broken symettry xylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000280 0.000000 0.000005 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.873612855496E-01 A.U. after 10 cycles NFock= 9 Conv=0.95D-08 -V/T= 1.0035 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 0.000244483 -0.000495014 -0.000087782 2 6 -0.000262493 -0.000547456 -0.000210423 3 6 -0.000260191 0.000546473 0.000210112 4 6 0.000243978 0.000495540 0.000088794 5 1 -0.000062560 -0.000176796 0.000228153 6 1 -0.000066662 0.000084988 0.000029081 7 6 -0.000189191 -0.000063842 -0.000124389 8 6 -0.000189598 0.000064887 0.000124362 9 1 -0.000066761 -0.000085148 -0.000029367 10 6 0.000271775 -0.000801868 0.000461297 11 6 0.000271560 0.000801854 -0.000461562 12 1 -0.000062499 0.000176484 -0.000228223 13 1 0.000114271 -0.000194848 -0.000084664 14 1 0.000114385 0.000194761 0.000084919 15 1 -0.000050261 -0.000106551 0.000060227 16 1 -0.000050237 0.000106536 -0.000060537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000801868 RMS 0.000280258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000888172 RMS 0.000200537 Search for a local minimum. Step number 3 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -4.50D-04 DEPred=-4.62D-04 R= 9.74D-01 TightC=F SS= 1.41D+00 RLast= 6.29D-02 DXNew= 6.4886D-01 1.8861D-01 Trust test= 9.74D-01 RLast= 6.29D-02 DXMaxT set to 3.86D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00909 0.01311 0.01456 0.01688 0.01728 Eigenvalues --- 0.01918 0.01956 0.02108 0.02371 0.02602 Eigenvalues --- 0.02602 0.02602 0.02603 0.15977 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16028 Eigenvalues --- 0.16079 0.21994 0.22157 0.24166 0.24995 Eigenvalues --- 0.25038 0.31130 0.32728 0.33350 0.33457 Eigenvalues --- 0.33831 0.33866 0.34221 0.34224 0.34239 Eigenvalues --- 0.35970 0.36011 0.38238 0.52704 0.52853 Eigenvalues --- 0.54158 0.78598 RFO step: Lambda=-2.08455150D-05 EMin= 9.08536750D-03 Quartic linear search produced a step of -0.01154. Iteration 1 RMS(Cart)= 0.00733201 RMS(Int)= 0.00001444 Iteration 2 RMS(Cart)= 0.00002095 RMS(Int)= 0.00000274 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000274 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53708 -0.00007 -0.00018 0.00052 0.00034 2.53742 R2 2.03951 0.00008 -0.00003 0.00034 0.00031 2.03982 R3 2.04109 -0.00010 0.00002 -0.00043 -0.00041 2.04068 R4 2.81302 -0.00089 -0.00021 -0.00164 -0.00186 2.81116 R5 2.78542 -0.00014 -0.00015 0.00021 0.00006 2.78548 R6 2.53708 -0.00008 -0.00018 0.00052 0.00034 2.53742 R7 2.78542 -0.00014 -0.00015 0.00022 0.00006 2.78548 R8 2.03951 0.00008 -0.00003 0.00034 0.00031 2.03982 R9 2.04109 -0.00010 0.00002 -0.00043 -0.00041 2.04068 R10 2.05956 -0.00021 0.00003 -0.00078 -0.00075 2.05881 R11 2.54562 -0.00044 -0.00007 -0.00049 -0.00057 2.54505 R12 2.54562 -0.00044 -0.00007 -0.00049 -0.00057 2.54505 R13 2.05956 -0.00021 0.00003 -0.00078 -0.00075 2.05881 R14 2.75600 0.00082 -0.00009 0.00255 0.00246 2.75846 R15 2.05726 -0.00002 0.00000 -0.00010 -0.00010 2.05716 R16 2.05726 -0.00002 0.00000 -0.00010 -0.00010 2.05716 A1 2.15462 -0.00013 -0.00003 -0.00068 -0.00071 2.15391 A2 2.15638 0.00014 0.00000 0.00085 0.00085 2.15723 A3 1.97216 -0.00001 0.00003 -0.00017 -0.00013 1.97203 A4 2.14306 -0.00035 -0.00002 -0.00152 -0.00154 2.14152 A5 2.10415 0.00018 0.00000 0.00047 0.00047 2.10462 A6 2.03576 0.00017 0.00002 0.00105 0.00106 2.03682 A7 2.14305 -0.00035 -0.00002 -0.00152 -0.00153 2.14152 A8 2.03577 0.00017 0.00002 0.00105 0.00106 2.03683 A9 2.10415 0.00018 0.00000 0.00047 0.00047 2.10462 A10 2.15462 -0.00013 -0.00003 -0.00068 -0.00071 2.15391 A11 2.15638 0.00014 0.00000 0.00085 0.00085 2.15723 A12 1.97216 -0.00001 0.00003 -0.00017 -0.00013 1.97203 A13 2.03220 0.00006 0.00000 0.00016 0.00016 2.03236 A14 2.12564 -0.00003 -0.00003 0.00035 0.00032 2.12596 A15 2.12527 -0.00003 0.00003 -0.00054 -0.00052 2.12475 A16 2.12564 -0.00003 -0.00003 0.00035 0.00032 2.12596 A17 2.03221 0.00006 0.00000 0.00016 0.00016 2.03236 A18 2.12527 -0.00004 0.00003 -0.00055 -0.00052 2.12475 A19 2.10590 -0.00013 -0.00001 -0.00030 -0.00031 2.10559 A20 2.13164 -0.00016 0.00000 -0.00117 -0.00117 2.13046 A21 2.04565 0.00029 0.00001 0.00148 0.00148 2.04713 A22 2.10590 -0.00013 -0.00001 -0.00030 -0.00031 2.10559 A23 2.13163 -0.00016 0.00000 -0.00117 -0.00117 2.13046 A24 2.04565 0.00029 0.00001 0.00148 0.00148 2.04713 D1 3.13927 0.00003 0.00003 0.00135 0.00138 3.14065 D2 -0.02541 0.00003 -0.00003 0.00110 0.00107 -0.02434 D3 -0.01003 0.00005 0.00004 0.00176 0.00181 -0.00823 D4 3.10848 0.00004 -0.00002 0.00151 0.00149 3.10997 D5 -0.32143 0.00006 -0.00028 0.00918 0.00890 -0.31253 D6 2.84240 0.00006 -0.00022 0.00943 0.00921 2.85161 D7 2.84240 0.00006 -0.00022 0.00943 0.00921 2.85161 D8 -0.27695 0.00007 -0.00015 0.00967 0.00952 -0.26744 D9 0.20505 -0.00012 0.00014 -0.01013 -0.00999 0.19506 D10 -2.92378 -0.00007 0.00017 -0.00707 -0.00690 -2.93068 D11 -2.95825 -0.00013 0.00007 -0.01039 -0.01032 -2.96857 D12 0.19611 -0.00008 0.00011 -0.00734 -0.00723 0.18888 D13 3.13927 0.00004 0.00003 0.00136 0.00139 3.14066 D14 -0.01002 0.00005 0.00004 0.00175 0.00180 -0.00823 D15 -0.02541 0.00003 -0.00003 0.00111 0.00108 -0.02433 D16 3.10848 0.00004 -0.00002 0.00151 0.00148 3.10996 D17 0.19611 -0.00008 0.00011 -0.00734 -0.00723 0.18888 D18 -2.95825 -0.00013 0.00007 -0.01039 -0.01032 -2.96857 D19 -2.92377 -0.00007 0.00017 -0.00707 -0.00690 -2.93067 D20 0.20506 -0.00012 0.00014 -0.01013 -0.00999 0.19507 D21 -0.01486 0.00005 -0.00001 0.00184 0.00183 -0.01303 D22 3.12847 -0.00002 -0.00003 -0.00230 -0.00233 3.12615 D23 3.14018 0.00010 0.00002 0.00506 0.00508 -3.13793 D24 0.00033 0.00003 0.00000 0.00091 0.00092 0.00125 D25 -0.01487 0.00005 -0.00001 0.00185 0.00183 -0.01304 D26 3.12847 -0.00002 -0.00003 -0.00229 -0.00232 3.12615 D27 3.14017 0.00010 0.00002 0.00506 0.00508 -3.13794 D28 0.00032 0.00003 0.00000 0.00092 0.00093 0.00125 D29 -0.08259 -0.00001 -0.00003 0.00120 0.00117 -0.08142 D30 3.05734 0.00006 -0.00002 0.00515 0.00513 3.06247 D31 3.05734 0.00006 -0.00002 0.00514 0.00512 3.06247 D32 -0.08591 0.00013 0.00000 0.00908 0.00909 -0.07682 Item Value Threshold Converged? Maximum Force 0.000888 0.000450 NO RMS Force 0.000201 0.000300 YES Maximum Displacement 0.024276 0.001800 NO RMS Displacement 0.007333 0.001200 NO Predicted change in Energy=-1.057695D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.739624 1.466329 0.198282 2 6 0 0.623448 0.743708 0.011366 3 6 0 0.623431 -0.743721 -0.011369 4 6 0 1.739591 -1.466365 -0.198289 5 1 0 -0.660881 2.487535 -0.304237 6 1 0 1.752975 2.545527 0.216021 7 6 0 -0.681612 1.408661 -0.154048 8 6 0 -0.681643 -1.408647 0.154047 9 1 0 1.752919 -2.545564 -0.216034 10 6 0 -1.839409 -0.722470 0.103444 11 6 0 -1.839393 0.722509 -0.103446 12 1 0 -0.660934 -2.487520 0.304240 13 1 0 -2.806123 -1.211304 0.210965 14 1 0 -2.806096 1.211365 -0.210968 15 1 0 2.715189 -1.029938 -0.352836 16 1 0 2.715214 1.029882 0.352822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342746 0.000000 3 C 2.484785 1.487602 0.000000 4 C 2.959386 2.484785 1.342746 0.000000 5 H 2.656654 2.188616 3.489447 4.626750 0.000000 6 H 1.079427 2.136415 3.485216 4.033251 2.469967 7 C 2.447416 1.474010 2.521159 3.758984 1.089475 8 C 3.758985 2.521160 1.474010 2.447415 3.923097 9 H 4.033251 3.485215 2.136415 1.079427 5.582678 10 C 4.196345 2.867720 2.465606 3.667924 3.443728 11 C 3.667925 2.465607 2.867719 4.196343 2.131789 12 H 4.626751 3.489448 2.188616 2.656654 5.012127 13 H 5.275764 3.952704 3.468415 4.571221 4.306844 14 H 4.571221 3.468416 3.952702 5.275763 2.497851 15 H 2.736203 2.766559 2.138685 1.079882 4.875739 16 H 1.079882 2.138685 2.766561 2.736204 3.735572 6 7 8 9 10 6 H 0.000000 7 C 2.712311 0.000000 8 C 4.643996 2.834105 0.000000 9 H 5.109391 4.643994 2.712311 0.000000 10 C 4.857747 2.438958 1.346783 4.041109 0.000000 11 C 4.041110 1.346783 2.438958 4.857745 1.459715 12 H 5.582679 3.923097 1.089474 2.469968 2.131789 13 H 5.907553 3.392786 2.134385 4.769428 1.088602 14 H 4.769428 2.134385 3.392787 5.907551 2.184732 15 H 3.746119 4.186233 3.455259 1.800500 4.587711 16 H 1.800500 3.455260 4.186235 3.746121 4.886463 11 12 13 14 15 11 C 0.000000 12 H 3.443728 0.000000 13 H 2.184732 2.497852 0.000000 14 H 1.088603 4.306845 2.459136 0.000000 15 H 4.886460 3.735572 5.552986 5.960550 0.000000 16 H 4.587713 4.875741 5.960553 5.552987 2.177341 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 1.737708 -1.466109 -0.200025 2 6 0 0.621539 -0.743700 -0.012251 3 6 0 0.621536 0.743701 0.012249 4 6 0 1.737703 1.466113 0.200026 5 1 0 -0.662805 -2.487888 0.301284 6 1 0 1.751050 -2.545285 -0.219045 7 6 0 -0.683526 -1.408837 0.152375 8 6 0 -0.683531 1.408835 -0.152377 9 1 0 1.751042 2.545290 0.219051 10 6 0 -1.841304 0.722609 -0.102587 11 6 0 -1.841301 -0.722614 0.102588 12 1 0 -0.662812 2.487886 -0.301289 13 1 0 -2.808013 1.211580 -0.209527 14 1 0 -2.808009 -1.211588 0.209531 15 1 0 2.713298 1.029494 0.354054 16 1 0 2.713303 -1.029487 -0.354049 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1975203 2.3562971 1.3742651 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.7069964590 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "H:\Computational 3\Real\Excercise 3\broken symettry xylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000123 0.000000 0.000001 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.873474874137E-01 A.U. after 10 cycles NFock= 9 Conv=0.35D-08 -V/T= 1.0035 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 -0.000040257 -0.000120120 -0.000132964 2 6 -0.000126661 0.000028636 -0.000068049 3 6 -0.000125936 -0.000028917 0.000067972 4 6 -0.000040550 0.000120329 0.000132545 5 1 -0.000000481 0.000027529 0.000025309 6 1 -0.000034849 0.000031394 0.000003897 7 6 0.000160810 -0.000111749 0.000122638 8 6 0.000160549 0.000112177 -0.000122465 9 1 -0.000034837 -0.000031462 -0.000003705 10 6 0.000000600 0.000208320 -0.000099409 11 6 0.000000387 -0.000208402 0.000099419 12 1 -0.000000487 -0.000027667 -0.000025394 13 1 0.000038199 0.000025365 0.000013063 14 1 0.000038226 -0.000025411 -0.000013058 15 1 0.000002665 -0.000047813 0.000019731 16 1 0.000002623 0.000047792 -0.000019531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000208402 RMS 0.000084251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000265848 RMS 0.000069545 Search for a local minimum. Step number 4 out of a maximum of 82 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 1 2 3 4 DE= -1.38D-05 DEPred=-1.06D-05 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 3.47D-02 DXNew= 6.4886D-01 1.0420D-01 Trust test= 1.30D+00 RLast= 3.47D-02 DXMaxT set to 3.86D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00386 0.01311 0.01481 0.01716 0.01727 Eigenvalues --- 0.01918 0.02007 0.02323 0.02371 0.02594 Eigenvalues --- 0.02602 0.02602 0.02606 0.15579 0.15998 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16073 Eigenvalues --- 0.16319 0.21994 0.22170 0.24186 0.24995 Eigenvalues --- 0.26118 0.31067 0.32732 0.33350 0.33777 Eigenvalues --- 0.33859 0.34213 0.34221 0.34239 0.35782 Eigenvalues --- 0.36011 0.37045 0.42515 0.52704 0.52856 Eigenvalues --- 0.55436 0.78331 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.50693730D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.45330 -0.45330 Iteration 1 RMS(Cart)= 0.01562493 RMS(Int)= 0.00005639 Iteration 2 RMS(Cart)= 0.00009447 RMS(Int)= 0.00001531 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001531 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53742 -0.00010 0.00015 0.00035 0.00051 2.53793 R2 2.03982 0.00003 0.00014 0.00032 0.00046 2.04028 R3 2.04068 -0.00002 -0.00019 -0.00057 -0.00075 2.03993 R4 2.81116 -0.00008 -0.00084 0.00043 -0.00043 2.81073 R5 2.78548 -0.00022 0.00003 -0.00031 -0.00029 2.78518 R6 2.53742 -0.00010 0.00015 0.00035 0.00051 2.53793 R7 2.78548 -0.00022 0.00003 -0.00031 -0.00029 2.78518 R8 2.03982 0.00003 0.00014 0.00032 0.00046 2.04028 R9 2.04068 -0.00002 -0.00019 -0.00057 -0.00075 2.03993 R10 2.05881 0.00002 -0.00034 -0.00045 -0.00079 2.05802 R11 2.54505 -0.00004 -0.00026 0.00004 -0.00020 2.54485 R12 2.54505 -0.00004 -0.00026 0.00004 -0.00021 2.54485 R13 2.05881 0.00002 -0.00034 -0.00045 -0.00079 2.05802 R14 2.75846 -0.00027 0.00112 -0.00061 0.00052 2.75898 R15 2.05716 -0.00004 -0.00004 -0.00034 -0.00038 2.05678 R16 2.05716 -0.00004 -0.00005 -0.00034 -0.00039 2.05678 A1 2.15391 -0.00008 -0.00032 -0.00066 -0.00098 2.15292 A2 2.15723 0.00008 0.00039 0.00083 0.00121 2.15845 A3 1.97203 -0.00001 -0.00006 -0.00016 -0.00023 1.97180 A4 2.14152 0.00009 -0.00070 -0.00009 -0.00075 2.14077 A5 2.10462 -0.00010 0.00021 -0.00090 -0.00066 2.10396 A6 2.03682 0.00000 0.00048 0.00100 0.00142 2.03825 A7 2.14152 0.00009 -0.00070 -0.00008 -0.00075 2.14077 A8 2.03683 0.00000 0.00048 0.00100 0.00142 2.03824 A9 2.10462 -0.00010 0.00021 -0.00090 -0.00066 2.10396 A10 2.15391 -0.00008 -0.00032 -0.00066 -0.00098 2.15292 A11 2.15723 0.00008 0.00039 0.00083 0.00121 2.15845 A12 1.97203 -0.00001 -0.00006 -0.00016 -0.00023 1.97180 A13 2.03236 0.00000 0.00007 -0.00034 -0.00025 2.03211 A14 2.12596 0.00000 0.00014 0.00086 0.00096 2.12692 A15 2.12475 0.00000 -0.00023 -0.00049 -0.00071 2.12405 A16 2.12596 0.00000 0.00014 0.00086 0.00096 2.12692 A17 2.03236 0.00000 0.00007 -0.00034 -0.00025 2.03211 A18 2.12475 0.00000 -0.00023 -0.00049 -0.00071 2.12405 A19 2.10559 0.00000 -0.00014 0.00014 -0.00001 2.10558 A20 2.13046 0.00000 -0.00053 -0.00024 -0.00076 2.12970 A21 2.04713 -0.00001 0.00067 0.00010 0.00078 2.04791 A22 2.10559 0.00000 -0.00014 0.00014 -0.00001 2.10558 A23 2.13046 0.00000 -0.00053 -0.00024 -0.00076 2.12970 A24 2.04713 -0.00001 0.00067 0.00010 0.00078 2.04791 D1 3.14065 0.00001 0.00063 0.00037 0.00100 -3.14153 D2 -0.02434 0.00001 0.00048 0.00109 0.00157 -0.02276 D3 -0.00823 0.00002 0.00082 0.00094 0.00176 -0.00646 D4 3.10997 0.00001 0.00068 0.00166 0.00233 3.11230 D5 -0.31253 0.00010 0.00403 0.01919 0.02322 -0.28931 D6 2.85161 0.00010 0.00417 0.01852 0.02269 2.87430 D7 2.85161 0.00010 0.00417 0.01852 0.02270 2.87431 D8 -0.26744 0.00011 0.00431 0.01785 0.02216 -0.24527 D9 0.19506 -0.00004 -0.00453 -0.01128 -0.01581 0.17924 D10 -2.93068 -0.00007 -0.00313 -0.01292 -0.01605 -2.94672 D11 -2.96857 -0.00005 -0.00468 -0.01062 -0.01530 -2.98388 D12 0.18888 -0.00007 -0.00328 -0.01225 -0.01553 0.17334 D13 3.14066 0.00001 0.00063 0.00036 0.00100 -3.14153 D14 -0.00823 0.00002 0.00081 0.00095 0.00176 -0.00647 D15 -0.02433 0.00000 0.00049 0.00109 0.00157 -0.02276 D16 3.10996 0.00001 0.00067 0.00167 0.00234 3.11230 D17 0.18888 -0.00007 -0.00328 -0.01226 -0.01554 0.17334 D18 -2.96857 -0.00005 -0.00468 -0.01063 -0.01531 -2.98388 D19 -2.93067 -0.00007 -0.00313 -0.01292 -0.01606 -2.94673 D20 0.19507 -0.00004 -0.00453 -0.01130 -0.01583 0.17924 D21 -0.01303 -0.00001 0.00083 -0.00003 0.00080 -0.01223 D22 3.12615 0.00003 -0.00106 0.00224 0.00119 3.12733 D23 -3.13793 -0.00004 0.00230 -0.00175 0.00055 -3.13738 D24 0.00125 0.00000 0.00042 0.00052 0.00094 0.00219 D25 -0.01304 -0.00001 0.00083 -0.00002 0.00081 -0.01223 D26 3.12615 0.00003 -0.00105 0.00224 0.00119 3.12734 D27 -3.13794 -0.00004 0.00230 -0.00174 0.00056 -3.13738 D28 0.00125 0.00000 0.00042 0.00052 0.00094 0.00219 D29 -0.08142 0.00006 0.00053 0.00661 0.00714 -0.07428 D30 3.06247 0.00002 0.00233 0.00445 0.00677 3.06924 D31 3.06247 0.00002 0.00232 0.00445 0.00677 3.06924 D32 -0.07682 -0.00002 0.00412 0.00229 0.00641 -0.07042 Item Value Threshold Converged? Maximum Force 0.000266 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.053422 0.001800 NO RMS Displacement 0.015625 0.001200 NO Predicted change in Energy=-8.796104D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.741594 1.466149 0.181896 2 6 0 0.622689 0.743619 0.009579 3 6 0 0.622675 -0.743633 -0.009588 4 6 0 1.741563 -1.466187 -0.181904 5 1 0 -0.663201 2.489884 -0.280763 6 1 0 1.754582 2.545626 0.197756 7 6 0 -0.683165 1.409786 -0.142799 8 6 0 -0.683194 -1.409769 0.142794 9 1 0 1.754528 -2.545664 -0.197763 10 6 0 -1.841036 -0.723690 0.095583 11 6 0 -1.841022 0.723732 -0.095583 12 1 0 -0.663254 -2.489868 0.280757 13 1 0 -2.807295 -1.214728 0.194769 14 1 0 -2.807271 1.214790 -0.194764 15 1 0 2.719042 -1.030908 -0.324566 16 1 0 2.719063 1.030849 0.324557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343015 0.000000 3 C 2.484307 1.487376 0.000000 4 C 2.954817 2.484308 1.343014 0.000000 5 H 2.654265 2.187979 3.490364 4.630676 0.000000 6 H 1.079672 2.136310 3.484743 4.029758 2.465311 7 C 2.447051 1.473856 2.521939 3.761921 1.089057 8 C 3.761918 2.521936 1.473856 2.447052 3.922639 9 H 4.029759 3.484744 2.136309 1.079672 5.586506 10 C 4.199772 2.868857 2.466036 3.669240 3.443253 11 C 3.669238 2.466035 2.868860 4.199775 2.130926 12 H 4.630673 3.490362 2.187979 2.654265 5.011311 13 H 5.280119 3.954013 3.468197 4.571349 4.306671 14 H 4.571348 3.468196 3.954015 5.280122 2.496056 15 H 2.728956 2.766820 2.139274 1.079483 4.882362 16 H 1.079483 2.139274 2.766818 2.728955 3.732948 6 7 8 9 10 6 H 0.000000 7 C 2.710852 0.000000 8 C 4.646603 2.833982 0.000000 9 H 5.106630 4.646606 2.710853 0.000000 10 C 4.860796 2.439101 1.346674 4.041500 0.000000 11 C 4.041499 1.346674 2.439101 4.860799 1.459992 12 H 5.586503 3.922639 1.089057 2.465312 2.130926 13 H 5.911937 3.393222 2.133670 4.768197 1.088399 14 H 4.768196 2.133671 3.393222 5.911939 2.185318 15 H 3.740936 4.191066 3.455021 1.800237 4.589687 16 H 1.800237 3.455021 4.191063 3.740935 4.891354 11 12 13 14 15 11 C 0.000000 12 H 3.443253 0.000000 13 H 2.185318 2.496055 0.000000 14 H 1.088399 4.306671 2.460547 0.000000 15 H 4.891357 3.732949 5.553729 5.966585 0.000000 16 H 4.589685 4.882359 5.966581 5.553728 2.161528 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 1.740024 -1.465861 -0.184382 2 6 0 0.621129 -0.743610 -0.010841 3 6 0 0.621135 0.743608 0.010843 4 6 0 1.740032 1.465854 0.184381 5 1 0 -0.664784 -2.490346 0.276546 6 1 0 1.752998 -2.545310 -0.202069 7 6 0 -0.684733 -1.410016 0.140411 8 6 0 -0.684726 1.410018 -0.140410 9 1 0 1.753011 2.545303 0.202066 10 6 0 -1.842577 0.723876 -0.094358 11 6 0 -1.842581 -0.723868 0.094358 12 1 0 -0.664772 2.490349 -0.276545 13 1 0 -2.808830 1.215093 -0.192712 14 1 0 -2.808837 -1.215080 0.192708 15 1 0 2.717506 1.030322 0.326305 16 1 0 2.717499 -1.030333 -0.326307 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2018741 2.3558002 1.3721895 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.7057700442 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "H:\Computational 3\Real\Excercise 3\broken symettry xylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000068 0.000000 0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.873334044628E-01 A.U. after 10 cycles NFock= 9 Conv=0.59D-08 -V/T= 1.0035 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 -0.000403436 0.000169043 -0.000186732 2 6 0.000108105 0.000109967 0.000134940 3 6 0.000106930 -0.000109509 -0.000134728 4 6 -0.000403269 -0.000169224 0.000186577 5 1 0.000017021 0.000283558 -0.000050954 6 1 0.000002528 -0.000051864 -0.000008630 7 6 0.000281008 -0.000237580 0.000176120 8 6 0.000281273 0.000237055 -0.000176279 9 1 0.000002546 0.000051948 0.000008653 10 6 -0.000027534 0.000617181 -0.000121889 11 6 -0.000027467 -0.000617194 0.000122046 12 1 0.000016984 -0.000283448 0.000050980 13 1 -0.000098349 0.000067324 0.000002632 14 1 -0.000098418 -0.000067263 -0.000002739 15 1 0.000121035 0.000062404 -0.000016095 16 1 0.000121042 -0.000062397 0.000016097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617194 RMS 0.000198949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000630251 RMS 0.000129319 Search for a local minimum. Step number 5 out of a maximum of 82 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 1 2 3 4 5 DE= -1.41D-05 DEPred=-8.80D-06 R= 1.60D+00 TightC=F SS= 1.41D+00 RLast= 6.53D-02 DXNew= 6.4886D-01 1.9587D-01 Trust test= 1.60D+00 RLast= 6.53D-02 DXMaxT set to 3.86D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00122 0.01310 0.01511 0.01716 0.01726 Eigenvalues --- 0.01917 0.02023 0.02315 0.02370 0.02597 Eigenvalues --- 0.02602 0.02602 0.02619 0.15852 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16013 0.16084 Eigenvalues --- 0.16475 0.21995 0.22227 0.24225 0.24995 Eigenvalues --- 0.26391 0.31931 0.32739 0.33350 0.33827 Eigenvalues --- 0.33902 0.34221 0.34239 0.34270 0.35953 Eigenvalues --- 0.36011 0.37857 0.48867 0.52704 0.52863 Eigenvalues --- 0.66234 0.78721 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.47114847D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.92386 -2.26871 0.34485 Iteration 1 RMS(Cart)= 0.03866951 RMS(Int)= 0.00034864 Iteration 2 RMS(Cart)= 0.00058950 RMS(Int)= 0.00009705 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00009705 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53793 -0.00023 0.00086 -0.00026 0.00060 2.53853 R2 2.04028 -0.00005 0.00078 -0.00013 0.00065 2.04093 R3 2.03993 0.00014 -0.00131 0.00043 -0.00088 2.03905 R4 2.81073 0.00014 -0.00018 0.00016 -0.00012 2.81061 R5 2.78518 -0.00017 -0.00058 0.00004 -0.00058 2.78460 R6 2.53793 -0.00023 0.00086 -0.00026 0.00060 2.53852 R7 2.78518 -0.00017 -0.00058 0.00004 -0.00058 2.78461 R8 2.04028 -0.00005 0.00079 -0.00013 0.00065 2.04094 R9 2.03993 0.00014 -0.00131 0.00043 -0.00088 2.03905 R10 2.05802 0.00029 -0.00126 0.00111 -0.00015 2.05787 R11 2.54485 0.00014 -0.00020 0.00039 0.00024 2.54509 R12 2.54485 0.00014 -0.00020 0.00039 0.00024 2.54509 R13 2.05802 0.00029 -0.00126 0.00111 -0.00015 2.05787 R14 2.75898 -0.00063 0.00016 -0.00104 -0.00078 2.75820 R15 2.05678 0.00006 -0.00071 0.00045 -0.00025 2.05652 R16 2.05678 0.00006 -0.00071 0.00045 -0.00025 2.05652 A1 2.15292 0.00001 -0.00165 0.00030 -0.00134 2.15158 A2 2.15845 -0.00001 0.00204 -0.00027 0.00177 2.16022 A3 1.97180 0.00000 -0.00039 -0.00003 -0.00042 1.97138 A4 2.14077 0.00028 -0.00092 0.00079 0.00006 2.14083 A5 2.10396 -0.00023 -0.00143 -0.00131 -0.00255 2.10141 A6 2.03825 -0.00005 0.00237 0.00060 0.00258 2.04082 A7 2.14077 0.00028 -0.00091 0.00079 0.00007 2.14084 A8 2.03824 -0.00005 0.00236 0.00061 0.00257 2.04081 A9 2.10396 -0.00023 -0.00143 -0.00131 -0.00255 2.10142 A10 2.15292 0.00001 -0.00165 0.00030 -0.00134 2.15158 A11 2.15845 -0.00001 0.00204 -0.00027 0.00177 2.16022 A12 1.97180 0.00000 -0.00039 -0.00003 -0.00042 1.97138 A13 2.03211 -0.00001 -0.00054 -0.00008 -0.00050 2.03161 A14 2.12692 0.00000 0.00174 0.00047 0.00198 2.12890 A15 2.12405 0.00001 -0.00118 -0.00039 -0.00146 2.12259 A16 2.12692 0.00000 0.00175 0.00047 0.00199 2.12891 A17 2.03211 -0.00001 -0.00054 -0.00008 -0.00051 2.03161 A18 2.12405 0.00001 -0.00118 -0.00039 -0.00146 2.12259 A19 2.10558 0.00005 0.00009 0.00012 0.00011 2.10569 A20 2.12970 0.00008 -0.00107 0.00037 -0.00065 2.12905 A21 2.04791 -0.00013 0.00098 -0.00049 0.00053 2.04844 A22 2.10558 0.00005 0.00008 0.00012 0.00011 2.10569 A23 2.12970 0.00008 -0.00106 0.00037 -0.00065 2.12905 A24 2.04791 -0.00013 0.00098 -0.00049 0.00053 2.04844 D1 -3.14153 -0.00002 0.00145 -0.00211 -0.00065 3.14101 D2 -0.02276 0.00000 0.00266 0.00236 0.00501 -0.01775 D3 -0.00646 -0.00001 0.00277 -0.00146 0.00131 -0.00515 D4 3.11230 0.00001 0.00397 0.00301 0.00697 3.11928 D5 -0.28931 0.00011 0.04161 0.02063 0.06224 -0.22707 D6 2.87430 0.00009 0.04048 0.01635 0.05683 2.93113 D7 2.87431 0.00009 0.04049 0.01633 0.05682 2.93113 D8 -0.24527 0.00007 0.03936 0.01206 0.05141 -0.19386 D9 0.17924 -0.00003 -0.02698 -0.01330 -0.04028 0.13896 D10 -2.94672 -0.00006 -0.02849 -0.01337 -0.04188 -2.98860 D11 -2.98388 -0.00001 -0.02588 -0.00907 -0.03497 -3.01884 D12 0.17334 -0.00004 -0.02739 -0.00914 -0.03656 0.13678 D13 -3.14153 -0.00002 0.00144 -0.00209 -0.00064 3.14102 D14 -0.00647 -0.00001 0.00277 -0.00148 0.00131 -0.00516 D15 -0.02276 0.00000 0.00266 0.00237 0.00502 -0.01774 D16 3.11230 0.00001 0.00399 0.00298 0.00696 3.11927 D17 0.17334 -0.00004 -0.02740 -0.00915 -0.03657 0.13677 D18 -2.98388 -0.00001 -0.02589 -0.00907 -0.03498 -3.01885 D19 -2.94673 -0.00006 -0.02851 -0.01336 -0.04189 -2.98861 D20 0.17924 -0.00003 -0.02700 -0.01328 -0.04029 0.13895 D21 -0.01223 -0.00001 0.00091 0.00247 0.00338 -0.00886 D22 3.12733 0.00002 0.00309 -0.00136 0.00173 3.12906 D23 -3.13738 -0.00005 -0.00069 0.00239 0.00169 -3.13569 D24 0.00219 -0.00002 0.00149 -0.00143 0.00004 0.00223 D25 -0.01223 -0.00001 0.00092 0.00247 0.00339 -0.00884 D26 3.12734 0.00002 0.00309 -0.00135 0.00174 3.12908 D27 -3.13738 -0.00004 -0.00068 0.00239 0.00170 -3.13568 D28 0.00219 -0.00002 0.00150 -0.00144 0.00005 0.00224 D29 -0.07428 0.00003 0.01333 0.00113 0.01447 -0.05981 D30 3.06924 0.00000 0.01126 0.00478 0.01604 3.08529 D31 3.06924 0.00000 0.01126 0.00478 0.01605 3.08529 D32 -0.07042 -0.00002 0.00919 0.00843 0.01762 -0.05280 Item Value Threshold Converged? Maximum Force 0.000630 0.000450 NO RMS Force 0.000129 0.000300 YES Maximum Displacement 0.132863 0.001800 NO RMS Displacement 0.038669 0.001200 NO Predicted change in Energy=-1.467372D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.745294 1.467349 0.141569 2 6 0 0.621644 0.743617 0.006809 3 6 0 0.621633 -0.743632 -0.006814 4 6 0 1.745266 -1.467388 -0.141571 5 1 0 -0.667693 2.495573 -0.222516 6 1 0 1.756892 2.547250 0.152249 7 6 0 -0.685937 1.412146 -0.114216 8 6 0 -0.685966 -1.412128 0.114207 9 1 0 1.756840 -2.547289 -0.152260 10 6 0 -1.844123 -0.725735 0.076604 11 6 0 -1.844109 0.725779 -0.076602 12 1 0 -0.667747 -2.495557 0.222497 13 1 0 -2.810258 -1.220545 0.154489 14 1 0 -2.810234 1.220608 -0.154478 15 1 0 2.727389 -1.034933 -0.254258 16 1 0 2.727407 1.034873 0.254250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343330 0.000000 3 C 2.484566 1.487311 0.000000 4 C 2.948364 2.484569 1.343329 0.000000 5 H 2.648076 2.187311 3.493041 4.640472 0.000000 6 H 1.080016 2.136126 3.484827 4.025392 2.453922 7 C 2.445272 1.473549 2.523619 3.768715 1.088978 8 C 3.768708 2.523612 1.473550 2.445274 3.922224 9 H 4.025393 3.484829 2.136125 1.080017 5.595869 10 C 4.206869 2.871215 2.467232 3.671698 3.442424 11 C 3.671694 2.467228 2.871223 4.206877 2.130121 12 H 4.640468 3.493036 2.187311 2.648077 5.010929 13 H 5.289423 3.956981 3.468623 4.571803 4.306071 14 H 4.571800 3.468620 3.956989 5.289430 2.494123 15 H 2.717096 2.768674 2.140161 1.079018 4.898169 16 H 1.079018 2.140162 2.768666 2.717090 3.726614 6 7 8 9 10 6 H 0.000000 7 C 2.706821 0.000000 8 C 4.652492 2.833497 0.000000 9 H 5.103632 4.652498 2.706824 0.000000 10 C 4.866772 2.438923 1.346803 4.041951 0.000000 11 C 4.041948 1.346803 2.438924 4.866778 1.459577 12 H 5.595866 3.922225 1.088979 2.453924 2.130120 13 H 5.920739 3.393525 2.133294 4.765787 1.088265 14 H 4.765785 2.133295 3.393524 5.920745 2.185182 15 H 3.733517 4.202214 3.453843 1.799886 4.593886 16 H 1.799886 3.453841 4.202206 3.733515 4.902059 11 12 13 14 15 11 C 0.000000 12 H 3.442425 0.000000 13 H 2.185183 2.494119 0.000000 14 H 1.088264 4.306070 2.460628 0.000000 15 H 4.902067 3.726616 5.555813 5.980192 0.000000 16 H 4.593883 4.898164 5.980183 5.555810 2.131356 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 1.744291 -1.467013 -0.145295 2 6 0 0.620653 -0.743607 -0.008698 3 6 0 0.620667 0.743602 0.008699 4 6 0 1.744312 1.466996 0.145290 5 1 0 -0.668713 -2.496118 0.216182 6 1 0 1.755872 -2.546884 -0.158716 7 6 0 -0.686939 -1.412420 0.110631 8 6 0 -0.686922 1.412425 -0.110625 9 1 0 1.755903 2.546867 0.158720 10 6 0 -1.845090 0.725958 -0.074763 11 6 0 -1.845100 -0.725940 0.074760 12 1 0 -0.668686 2.496125 -0.216166 13 1 0 -2.811217 1.220980 -0.151391 14 1 0 -2.811233 -1.220949 0.151380 15 1 0 2.726427 1.034241 0.256880 16 1 0 2.726411 -1.034268 -0.256879 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2087025 2.3555496 1.3676265 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6941070729 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "H:\Computational 3\Real\Excercise 3\broken symettry xylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000058 0.000000 0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.873110834378E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-08 -V/T= 1.0035 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 -0.000672211 0.000515711 -0.000177682 2 6 0.000301060 0.000021969 0.000036621 3 6 0.000297536 -0.000020729 -0.000036498 4 6 -0.000671791 -0.000516314 0.000176058 5 1 0.000019396 0.000398743 -0.000134628 6 1 0.000057941 -0.000167264 0.000010347 7 6 0.000066781 -0.000357719 0.000239591 8 6 0.000067729 0.000356137 -0.000239243 9 1 0.000058060 0.000167527 -0.000009787 10 6 0.000156387 0.000560485 -0.000304006 11 6 0.000156795 -0.000560450 0.000304125 12 1 0.000019340 -0.000398317 0.000134757 13 1 -0.000189579 0.000067161 0.000062354 14 1 -0.000189769 -0.000066978 -0.000062607 15 1 0.000261189 0.000206340 -0.000058621 16 1 0.000261136 -0.000206302 0.000059218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000672211 RMS 0.000276007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000633142 RMS 0.000154788 Search for a local minimum. Step number 6 out of a maximum of 82 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 1 2 3 4 5 6 DE= -2.23D-05 DEPred=-1.47D-05 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 1.62D-01 DXNew= 6.4886D-01 4.8490D-01 Trust test= 1.52D+00 RLast= 1.62D-01 DXMaxT set to 4.85D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00068 0.01309 0.01492 0.01718 0.01724 Eigenvalues --- 0.01915 0.02029 0.02369 0.02391 0.02602 Eigenvalues --- 0.02602 0.02610 0.02632 0.15971 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16044 0.16219 Eigenvalues --- 0.16566 0.21997 0.22308 0.24308 0.24997 Eigenvalues --- 0.26233 0.32680 0.32753 0.33350 0.33922 Eigenvalues --- 0.34009 0.34221 0.34239 0.34288 0.36011 Eigenvalues --- 0.36106 0.38204 0.51018 0.52704 0.52879 Eigenvalues --- 0.66112 0.78447 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-2.66117462D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.58169 -0.00436 -1.14497 0.56765 Iteration 1 RMS(Cart)= 0.03201224 RMS(Int)= 0.00025751 Iteration 2 RMS(Cart)= 0.00040630 RMS(Int)= 0.00012200 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00012200 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53853 -0.00023 0.00045 -0.00026 0.00018 2.53871 R2 2.04093 -0.00017 0.00047 -0.00047 0.00000 2.04093 R3 2.03905 0.00033 -0.00071 0.00098 0.00026 2.03931 R4 2.81061 0.00019 0.00074 -0.00060 0.00001 2.81062 R5 2.78460 -0.00004 -0.00054 0.00039 -0.00020 2.78440 R6 2.53852 -0.00023 0.00045 -0.00026 0.00018 2.53871 R7 2.78461 -0.00004 -0.00054 0.00039 -0.00020 2.78440 R8 2.04094 -0.00017 0.00047 -0.00047 0.00000 2.04093 R9 2.03905 0.00033 -0.00071 0.00098 0.00026 2.03931 R10 2.05787 0.00041 -0.00011 0.00098 0.00086 2.05873 R11 2.54509 0.00004 0.00034 -0.00034 0.00007 2.54516 R12 2.54509 0.00004 0.00034 -0.00034 0.00007 2.54516 R13 2.05787 0.00041 -0.00011 0.00098 0.00086 2.05874 R14 2.75820 -0.00063 -0.00155 0.00010 -0.00133 2.75687 R15 2.05652 0.00014 -0.00031 0.00059 0.00028 2.05680 R16 2.05652 0.00014 -0.00031 0.00060 0.00028 2.05680 A1 2.15158 0.00014 -0.00095 0.00107 0.00012 2.15170 A2 2.16022 -0.00015 0.00125 -0.00113 0.00012 2.16034 A3 1.97138 0.00001 -0.00030 0.00006 -0.00024 1.97114 A4 2.14083 0.00029 0.00048 0.00007 0.00079 2.14162 A5 2.10141 -0.00022 -0.00213 -0.00047 -0.00235 2.09906 A6 2.04082 -0.00008 0.00172 0.00039 0.00161 2.04243 A7 2.14084 0.00029 0.00048 0.00006 0.00078 2.14162 A8 2.04081 -0.00007 0.00171 0.00040 0.00161 2.04242 A9 2.10142 -0.00022 -0.00213 -0.00047 -0.00236 2.09906 A10 2.15158 0.00014 -0.00095 0.00107 0.00012 2.15170 A11 2.16022 -0.00015 0.00125 -0.00113 0.00012 2.16034 A12 1.97138 0.00001 -0.00030 0.00006 -0.00024 1.97114 A13 2.03161 -0.00001 -0.00053 0.00013 -0.00026 2.03135 A14 2.12890 0.00000 0.00153 0.00016 0.00140 2.13030 A15 2.12259 0.00001 -0.00096 -0.00028 -0.00110 2.12149 A16 2.12891 0.00000 0.00153 0.00016 0.00140 2.13030 A17 2.03161 -0.00001 -0.00053 0.00013 -0.00026 2.03135 A18 2.12259 0.00001 -0.00096 -0.00028 -0.00110 2.12149 A19 2.10569 0.00008 0.00024 0.00008 0.00020 2.10589 A20 2.12905 0.00010 -0.00015 0.00011 0.00002 2.12906 A21 2.04844 -0.00019 -0.00008 -0.00018 -0.00021 2.04823 A22 2.10569 0.00008 0.00023 0.00008 0.00020 2.10589 A23 2.12905 0.00010 -0.00015 0.00011 0.00002 2.12906 A24 2.04844 -0.00019 -0.00008 -0.00018 -0.00021 2.04823 D1 3.14101 0.00001 -0.00058 0.00140 0.00083 -3.14135 D2 -0.01775 0.00000 0.00322 0.00081 0.00402 -0.01374 D3 -0.00515 -0.00002 0.00076 -0.00019 0.00058 -0.00457 D4 3.11928 -0.00003 0.00456 -0.00078 0.00377 3.12304 D5 -0.22707 0.00006 0.04456 0.00668 0.05124 -0.17583 D6 2.93113 0.00007 0.04093 0.00725 0.04817 2.97930 D7 2.93113 0.00007 0.04093 0.00726 0.04818 2.97931 D8 -0.19386 0.00008 0.03730 0.00783 0.04512 -0.14874 D9 0.13896 0.00003 -0.02689 -0.00381 -0.03070 0.10826 D10 -2.98860 -0.00003 -0.02971 -0.00491 -0.03464 -3.02324 D11 -3.01884 0.00002 -0.02332 -0.00437 -0.02770 -3.04654 D12 0.13678 -0.00003 -0.02613 -0.00547 -0.03163 0.10515 D13 3.14102 0.00001 -0.00059 0.00138 0.00081 -3.14136 D14 -0.00516 -0.00002 0.00076 -0.00018 0.00059 -0.00457 D15 -0.01774 0.00000 0.00322 0.00080 0.00401 -0.01374 D16 3.11927 -0.00003 0.00456 -0.00076 0.00378 3.12305 D17 0.13677 -0.00003 -0.02614 -0.00546 -0.03163 0.10514 D18 -3.01885 0.00002 -0.02332 -0.00436 -0.02770 -3.04655 D19 -2.98861 -0.00003 -0.02972 -0.00491 -0.03464 -3.02326 D20 0.13895 0.00003 -0.02690 -0.00380 -0.03071 0.10824 D21 -0.00886 -0.00003 0.00139 0.00022 0.00161 -0.00725 D22 3.12906 0.00004 0.00301 0.00068 0.00370 3.13277 D23 -3.13569 -0.00010 -0.00158 -0.00094 -0.00253 -3.13822 D24 0.00223 -0.00002 0.00004 -0.00048 -0.00045 0.00179 D25 -0.00884 -0.00003 0.00139 0.00021 0.00161 -0.00724 D26 3.12908 0.00004 0.00302 0.00068 0.00370 3.13278 D27 -3.13568 -0.00010 -0.00157 -0.00095 -0.00253 -3.13821 D28 0.00224 -0.00002 0.00005 -0.00049 -0.00044 0.00180 D29 -0.05981 0.00006 0.01188 0.00262 0.01451 -0.04530 D30 3.08529 -0.00001 0.01033 0.00218 0.01251 3.09780 D31 3.08529 -0.00001 0.01033 0.00217 0.01251 3.09780 D32 -0.05280 -0.00008 0.00879 0.00174 0.01052 -0.04228 Item Value Threshold Converged? Maximum Force 0.000633 0.000450 NO RMS Force 0.000155 0.000300 YES Maximum Displacement 0.109898 0.001800 NO RMS Displacement 0.032014 0.001200 NO Predicted change in Energy=-7.807833D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.747424 1.468943 0.107563 2 6 0 0.621348 0.743640 0.004198 3 6 0 0.621336 -0.743654 -0.004214 4 6 0 1.747396 -1.468982 -0.107571 5 1 0 -0.670670 2.499584 -0.175020 6 1 0 1.758260 2.548878 0.114842 7 6 0 -0.687600 1.413639 -0.089539 8 6 0 -0.687629 -1.413621 0.089528 9 1 0 1.758207 -2.548918 -0.114844 10 6 0 -1.845903 -0.726978 0.059587 11 6 0 -1.845889 0.727021 -0.059583 12 1 0 -0.670723 -2.499568 0.174999 13 1 0 -2.812395 -1.223757 0.120813 14 1 0 -2.812371 1.223819 -0.120797 15 1 0 2.732746 -1.037904 -0.196103 16 1 0 2.732764 1.037842 0.196099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343427 0.000000 3 C 2.485187 1.487318 0.000000 4 C 2.945791 2.485190 1.343426 0.000000 5 H 2.643719 2.187411 3.495289 4.647698 0.000000 6 H 1.080014 2.136281 3.485332 4.024026 2.446660 7 C 2.443614 1.473442 2.524779 3.773464 1.089435 8 C 3.773458 2.524773 1.473442 2.443616 3.922173 9 H 4.024026 3.485334 2.136280 1.080015 5.602716 10 C 4.211457 2.872823 2.468120 3.672915 3.441935 11 C 3.672912 2.468117 2.872829 4.211463 2.129893 12 H 4.647694 3.495285 2.187411 2.643719 5.011390 13 H 5.295541 3.959146 3.469385 4.572087 4.305551 14 H 4.572085 3.469383 3.959152 5.295547 2.493472 15 H 2.710600 2.769841 2.140434 1.079158 4.908920 16 H 1.079158 2.140434 2.769834 2.710596 3.722603 6 7 8 9 10 6 H 0.000000 7 C 2.704214 0.000000 8 C 4.656653 2.832925 0.000000 9 H 5.102968 4.656659 2.704215 0.000000 10 C 4.870757 2.438472 1.346838 4.042214 0.000000 11 C 4.042212 1.346839 2.438472 4.870763 1.458874 12 H 5.602712 3.922175 1.089436 2.446660 2.129893 13 H 5.926524 3.393355 2.133461 4.764660 1.088414 14 H 4.764659 2.133462 3.393354 5.926530 2.184538 15 H 3.729787 4.209535 3.452784 1.799859 4.596311 16 H 1.799859 3.452782 4.209527 3.729784 4.908912 11 12 13 14 15 11 C 0.000000 12 H 3.441935 0.000000 13 H 2.184539 2.493469 0.000000 14 H 1.088413 4.305550 2.459472 0.000000 15 H 4.908920 3.722604 5.557298 5.989105 0.000000 16 H 4.596308 4.908914 5.989097 5.557295 2.112473 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 1.746710 -1.468636 -0.112038 2 6 0 0.620645 -0.743633 -0.006465 3 6 0 0.620656 0.743629 0.006472 4 6 0 1.746728 1.468621 0.112034 5 1 0 -0.671400 -2.500094 0.167412 6 1 0 1.757528 -2.548544 -0.122603 7 6 0 -0.688314 -1.413894 0.085235 8 6 0 -0.688298 1.413898 -0.085229 9 1 0 1.757556 2.548529 0.122592 10 6 0 -1.846583 0.727185 -0.057375 11 6 0 -1.846591 -0.727169 0.057370 12 1 0 -0.671375 2.500100 -0.167396 13 1 0 -2.813067 1.224163 -0.117088 14 1 0 -2.813081 -1.224136 0.117073 15 1 0 2.732071 1.037260 0.199252 16 1 0 2.732056 -1.037283 -0.199264 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2121073 2.3558648 1.3645792 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6832322776 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "H:\Computational 3\Real\Excercise 3\broken symettry xylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000008 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.872986679704E-01 A.U. after 11 cycles NFock= 10 Conv=0.29D-08 -V/T= 1.0035 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 -0.000486126 0.000464009 -0.000031408 2 6 0.000207451 -0.000000372 0.000107704 3 6 0.000204675 0.000001355 -0.000107422 4 6 -0.000485579 -0.000464561 0.000031642 5 1 0.000028820 0.000226690 -0.000055572 6 1 0.000061278 -0.000171946 -0.000023807 7 6 -0.000053962 -0.000209027 0.000072033 8 6 -0.000053165 0.000207637 -0.000072352 9 1 0.000061317 0.000172187 0.000023632 10 6 0.000150655 0.000244793 -0.000083659 11 6 0.000151097 -0.000244689 0.000083862 12 1 0.000028794 -0.000226292 0.000055765 13 1 -0.000130058 0.000037175 0.000007105 14 1 -0.000130214 -0.000037011 -0.000007315 15 1 0.000222497 0.000189446 -0.000002917 16 1 0.000222519 -0.000189395 0.000002710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000486126 RMS 0.000187163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000286021 RMS 0.000095868 Search for a local minimum. Step number 7 out of a maximum of 82 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 1 2 3 4 5 6 7 DE= -1.24D-05 DEPred=-7.81D-06 R= 1.59D+00 TightC=F SS= 1.41D+00 RLast= 1.34D-01 DXNew= 8.1551D-01 4.0131D-01 Trust test= 1.59D+00 RLast= 1.34D-01 DXMaxT set to 4.85D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00042 0.01308 0.01490 0.01722 0.01740 Eigenvalues --- 0.01914 0.02042 0.02368 0.02369 0.02602 Eigenvalues --- 0.02602 0.02616 0.02708 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.16054 0.16292 Eigenvalues --- 0.16604 0.21998 0.22354 0.24363 0.24998 Eigenvalues --- 0.26115 0.32306 0.32764 0.33350 0.33971 Eigenvalues --- 0.34115 0.34221 0.34239 0.34288 0.36011 Eigenvalues --- 0.36338 0.38685 0.46218 0.52704 0.52889 Eigenvalues --- 0.57642 0.79128 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.21854511D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.70534 -0.33471 -0.88139 0.58705 -0.07629 Iteration 1 RMS(Cart)= 0.03189921 RMS(Int)= 0.00025049 Iteration 2 RMS(Cart)= 0.00040804 RMS(Int)= 0.00010232 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00010232 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53871 -0.00012 0.00012 0.00005 0.00016 2.53887 R2 2.04093 -0.00017 0.00003 -0.00045 -0.00042 2.04051 R3 2.03931 0.00028 0.00021 0.00061 0.00083 2.04014 R4 2.81062 0.00012 0.00004 0.00004 -0.00002 2.81060 R5 2.78440 0.00001 -0.00020 0.00016 -0.00010 2.78430 R6 2.53871 -0.00012 0.00012 0.00005 0.00017 2.53887 R7 2.78440 0.00001 -0.00021 0.00015 -0.00010 2.78430 R8 2.04093 -0.00017 0.00003 -0.00045 -0.00042 2.04051 R9 2.03931 0.00028 0.00021 0.00061 0.00083 2.04014 R10 2.05873 0.00023 0.00090 0.00003 0.00093 2.05967 R11 2.54516 -0.00002 0.00020 -0.00030 -0.00005 2.54510 R12 2.54516 -0.00002 0.00020 -0.00030 -0.00005 2.54510 R13 2.05874 0.00023 0.00090 0.00003 0.00093 2.05967 R14 2.75687 -0.00029 -0.00131 0.00018 -0.00102 2.75585 R15 2.05680 0.00010 0.00029 0.00011 0.00040 2.05720 R16 2.05680 0.00010 0.00029 0.00011 0.00040 2.05720 A1 2.15170 0.00014 0.00004 0.00086 0.00090 2.15260 A2 2.16034 -0.00016 0.00018 -0.00094 -0.00076 2.15958 A3 1.97114 0.00002 -0.00022 0.00009 -0.00013 1.97101 A4 2.14162 0.00012 0.00085 -0.00023 0.00082 2.14243 A5 2.09906 -0.00008 -0.00223 0.00017 -0.00187 2.09719 A6 2.04243 -0.00004 0.00144 0.00008 0.00110 2.04353 A7 2.14162 0.00012 0.00084 -0.00023 0.00081 2.14244 A8 2.04242 -0.00004 0.00145 0.00008 0.00110 2.04353 A9 2.09906 -0.00008 -0.00223 0.00016 -0.00187 2.09719 A10 2.15170 0.00014 0.00004 0.00086 0.00090 2.15259 A11 2.16034 -0.00016 0.00018 -0.00094 -0.00076 2.15958 A12 1.97114 0.00002 -0.00022 0.00009 -0.00013 1.97101 A13 2.03135 -0.00002 -0.00023 -0.00016 -0.00027 2.03108 A14 2.13030 -0.00001 0.00125 -0.00002 0.00099 2.13129 A15 2.12149 0.00003 -0.00099 0.00018 -0.00069 2.12080 A16 2.13030 -0.00001 0.00125 -0.00002 0.00099 2.13129 A17 2.03135 -0.00002 -0.00023 -0.00016 -0.00027 2.03108 A18 2.12149 0.00003 -0.00099 0.00018 -0.00069 2.12079 A19 2.10589 0.00005 0.00016 0.00008 0.00015 2.10604 A20 2.12906 0.00007 0.00007 0.00012 0.00024 2.12930 A21 2.04823 -0.00012 -0.00023 -0.00021 -0.00039 2.04784 A22 2.10589 0.00005 0.00016 0.00008 0.00015 2.10604 A23 2.12906 0.00007 0.00007 0.00012 0.00024 2.12930 A24 2.04823 -0.00012 -0.00023 -0.00021 -0.00039 2.04784 D1 -3.14135 -0.00003 -0.00006 -0.00160 -0.00166 3.14017 D2 -0.01374 -0.00001 0.00397 -0.00058 0.00338 -0.01036 D3 -0.00457 0.00001 0.00013 0.00113 0.00127 -0.00331 D4 3.12304 0.00002 0.00416 0.00215 0.00631 3.12935 D5 -0.17583 0.00005 0.04802 0.00420 0.05223 -0.12360 D6 2.97930 0.00003 0.04415 0.00322 0.04737 3.02667 D7 2.97931 0.00003 0.04415 0.00321 0.04736 3.02667 D8 -0.14874 0.00001 0.04028 0.00223 0.04250 -0.10624 D9 0.10826 0.00000 -0.02927 -0.00209 -0.03136 0.07689 D10 -3.02324 -0.00002 -0.03228 -0.00233 -0.03463 -3.05787 D11 -3.04654 0.00002 -0.02547 -0.00113 -0.02661 -3.07314 D12 0.10515 0.00000 -0.02848 -0.00137 -0.02987 0.07528 D13 -3.14136 -0.00003 -0.00007 -0.00159 -0.00165 3.14018 D14 -0.00457 0.00001 0.00013 0.00112 0.00126 -0.00331 D15 -0.01374 -0.00001 0.00396 -0.00058 0.00338 -0.01036 D16 3.12305 0.00002 0.00417 0.00213 0.00629 3.12934 D17 0.10514 0.00000 -0.02848 -0.00137 -0.02987 0.07527 D18 -3.04655 0.00002 -0.02547 -0.00113 -0.02660 -3.07315 D19 -3.02326 -0.00002 -0.03229 -0.00232 -0.03462 -3.05787 D20 0.10824 0.00000 -0.02927 -0.00208 -0.03135 0.07688 D21 -0.00725 -0.00001 0.00212 -0.00048 0.00163 -0.00561 D22 3.13277 0.00001 0.00247 0.00018 0.00266 3.13542 D23 -3.13822 -0.00003 -0.00106 -0.00073 -0.00180 -3.14002 D24 0.00179 -0.00001 -0.00071 -0.00007 -0.00077 0.00101 D25 -0.00724 -0.00001 0.00212 -0.00048 0.00163 -0.00560 D26 3.13278 0.00001 0.00247 0.00018 0.00265 3.13543 D27 -3.13821 -0.00003 -0.00106 -0.00074 -0.00180 -3.14001 D28 0.00180 -0.00001 -0.00071 -0.00007 -0.00078 0.00102 D29 -0.04530 0.00002 0.01204 0.00147 0.01352 -0.03178 D30 3.09780 0.00000 0.01170 0.00084 0.01254 3.11035 D31 3.09780 0.00000 0.01171 0.00084 0.01255 3.11035 D32 -0.04228 -0.00002 0.01137 0.00020 0.01157 -0.03071 Item Value Threshold Converged? Maximum Force 0.000286 0.000450 YES RMS Force 0.000096 0.000300 YES Maximum Displacement 0.111254 0.001800 NO RMS Displacement 0.031902 0.001200 NO Predicted change in Energy=-4.579380D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.748811 1.470257 0.074506 2 6 0 0.621043 0.743643 0.002386 3 6 0 0.621028 -0.743656 -0.002391 4 6 0 1.748780 -1.470295 -0.074511 5 1 0 -0.672834 2.502759 -0.127643 6 1 0 1.759853 2.549987 0.077371 7 6 0 -0.688899 1.414742 -0.065109 8 6 0 -0.688929 -1.414726 0.065102 9 1 0 1.759798 -2.550024 -0.077381 10 6 0 -1.847226 -0.727878 0.042986 11 6 0 -1.847211 0.727920 -0.042983 12 1 0 -0.672887 -2.502743 0.127628 13 1 0 -2.814204 -1.225971 0.087279 14 1 0 -2.814179 1.226033 -0.087272 15 1 0 2.736667 -1.039397 -0.137235 16 1 0 2.736689 1.039338 0.137226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343514 0.000000 3 C 2.485803 1.487306 0.000000 4 C 2.944326 2.485804 1.343514 0.000000 5 H 2.640319 2.187581 3.496995 4.653191 0.000000 6 H 1.079789 2.136677 3.485880 4.023165 2.441767 7 C 2.442336 1.473390 2.525574 3.777011 1.089930 8 C 3.777009 2.525572 1.473391 2.442337 3.922256 9 H 4.023165 3.485881 2.136677 1.079790 5.608105 10 C 4.214769 2.873913 2.468722 3.673724 3.441704 11 C 3.673723 2.468721 2.873915 4.214771 2.129879 12 H 4.653190 3.496994 2.187582 2.640319 5.012007 13 H 5.300087 3.960746 3.470085 4.572384 4.305240 14 H 4.572383 3.470084 3.960748 5.300089 2.493395 15 H 2.705377 2.770305 2.140461 1.079596 4.916468 16 H 1.079596 2.140461 2.770303 2.705375 3.719758 6 7 8 9 10 6 H 0.000000 7 C 2.702863 0.000000 8 C 4.660003 2.832463 0.000000 9 H 5.102358 4.660005 2.702863 0.000000 10 C 4.874075 2.438079 1.346811 4.042936 0.000000 11 C 4.042935 1.346811 2.438079 4.874076 1.458335 12 H 5.608104 3.922257 1.089931 2.441766 2.129878 13 H 5.931269 3.393157 2.133756 4.764633 1.088625 14 H 4.764633 2.133756 3.393156 5.931271 2.183972 15 H 3.726111 4.214560 3.452032 1.799958 4.598000 16 H 1.799958 3.452031 4.214557 3.726110 4.913676 11 12 13 14 15 11 C 0.000000 12 H 3.441705 0.000000 13 H 2.183972 2.493394 0.000000 14 H 1.088625 4.305239 2.458210 0.000000 15 H 4.913679 3.719758 5.558542 5.995545 0.000000 16 H 4.597999 4.916466 5.995543 5.558541 2.096776 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 1.748377 -1.470017 -0.079512 2 6 0 0.620618 -0.743637 -0.004919 3 6 0 0.620622 0.743636 0.004919 4 6 0 1.748383 1.470012 0.079509 5 1 0 -0.673280 -2.503170 0.119125 6 1 0 1.759406 -2.549730 -0.086051 7 6 0 -0.689332 -1.414947 0.060293 8 6 0 -0.689328 1.414948 -0.060290 9 1 0 1.759414 2.549725 0.086053 10 6 0 -1.847633 0.728044 -0.040509 11 6 0 -1.847636 -0.728039 0.040506 12 1 0 -0.673272 2.503172 -0.119113 13 1 0 -2.814605 1.226296 -0.083106 14 1 0 -2.814609 -1.226288 0.083101 15 1 0 2.736265 1.038891 0.140766 16 1 0 2.736260 -1.038898 -0.140767 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2144280 2.3561581 1.3623460 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6742995766 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "H:\Computational 3\Real\Excercise 3\broken symettry xylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 0.000000 -0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.872928304448E-01 A.U. after 11 cycles NFock= 10 Conv=0.35D-08 -V/T= 1.0035 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 -0.000177885 0.000180125 -0.000090331 2 6 0.000128240 0.000068175 -0.000030780 3 6 0.000127186 -0.000067873 0.000030718 4 6 -0.000177775 -0.000180325 0.000089662 5 1 0.000027339 0.000016825 -0.000003627 6 1 0.000021916 -0.000103680 0.000033248 7 6 -0.000105616 -0.000000287 0.000035073 8 6 -0.000105311 -0.000000227 -0.000034923 9 1 0.000021955 0.000103788 -0.000032999 10 6 0.000054494 -0.000018279 0.000021834 11 6 0.000054668 0.000018314 -0.000021852 12 1 0.000027339 -0.000016646 0.000003786 13 1 -0.000030019 0.000018843 -0.000006364 14 1 -0.000030086 -0.000018783 0.000006287 15 1 0.000081789 0.000093892 -0.000028766 16 1 0.000081766 -0.000093861 0.000029035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000180325 RMS 0.000076714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000113987 RMS 0.000040486 Search for a local minimum. Step number 8 out of a maximum of 82 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 2 3 4 5 6 7 8 DE= -5.84D-06 DEPred=-4.58D-06 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 1.32D-01 DXNew= 8.1551D-01 3.9547D-01 Trust test= 1.27D+00 RLast= 1.32D-01 DXMaxT set to 4.85D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00026 0.01308 0.01485 0.01721 0.01749 Eigenvalues --- 0.01913 0.02039 0.02368 0.02369 0.02602 Eigenvalues --- 0.02602 0.02614 0.02871 0.15408 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16020 0.16118 Eigenvalues --- 0.16303 0.21999 0.22358 0.24402 0.24999 Eigenvalues --- 0.26401 0.31591 0.32771 0.33350 0.33768 Eigenvalues --- 0.33992 0.34221 0.34239 0.34318 0.35703 Eigenvalues --- 0.36011 0.38431 0.41337 0.52704 0.52897 Eigenvalues --- 0.55687 0.79671 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.84167742D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00491 0.31029 -0.31425 0.03869 -0.03964 Iteration 1 RMS(Cart)= 0.01178832 RMS(Int)= 0.00007421 Iteration 2 RMS(Cart)= 0.00005450 RMS(Int)= 0.00006761 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006761 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53887 -0.00007 0.00008 -0.00010 -0.00002 2.53886 R2 2.04051 -0.00010 0.00002 -0.00031 -0.00030 2.04021 R3 2.04014 0.00011 0.00006 0.00034 0.00040 2.04054 R4 2.81060 0.00006 -0.00001 0.00017 0.00009 2.81069 R5 2.78430 0.00005 -0.00008 0.00016 0.00005 2.78436 R6 2.53887 -0.00007 0.00008 -0.00010 -0.00002 2.53886 R7 2.78430 0.00005 -0.00008 0.00016 0.00005 2.78436 R8 2.04051 -0.00010 0.00002 -0.00031 -0.00030 2.04021 R9 2.04014 0.00011 0.00006 0.00034 0.00040 2.04054 R10 2.05967 0.00002 0.00025 -0.00002 0.00023 2.05990 R11 2.54510 -0.00002 0.00001 -0.00004 0.00001 2.54512 R12 2.54510 -0.00002 0.00001 -0.00004 0.00001 2.54512 R13 2.05967 0.00002 0.00025 -0.00002 0.00023 2.05990 R14 2.75585 0.00001 -0.00040 0.00013 -0.00020 2.75565 R15 2.05720 0.00002 0.00008 0.00004 0.00011 2.05731 R16 2.05720 0.00002 0.00008 0.00004 0.00011 2.05731 A1 2.15260 0.00007 0.00000 0.00047 0.00047 2.15307 A2 2.15958 -0.00009 0.00008 -0.00059 -0.00051 2.15907 A3 1.97101 0.00002 -0.00008 0.00012 0.00003 1.97104 A4 2.14243 -0.00004 0.00022 -0.00027 0.00008 2.14252 A5 2.09719 0.00005 -0.00078 0.00022 -0.00042 2.09677 A6 2.04353 0.00000 0.00057 0.00005 0.00035 2.04388 A7 2.14244 -0.00004 0.00022 -0.00027 0.00008 2.14252 A8 2.04353 0.00000 0.00057 0.00005 0.00035 2.04388 A9 2.09719 0.00005 -0.00078 0.00022 -0.00042 2.09677 A10 2.15259 0.00007 0.00000 0.00047 0.00047 2.15307 A11 2.15958 -0.00009 0.00008 -0.00059 -0.00051 2.15907 A12 1.97101 0.00002 -0.00008 0.00012 0.00003 1.97104 A13 2.03108 -0.00002 -0.00009 -0.00017 -0.00019 2.03089 A14 2.13129 -0.00002 0.00049 -0.00006 0.00026 2.13155 A15 2.12080 0.00004 -0.00038 0.00023 -0.00007 2.12073 A16 2.13129 -0.00002 0.00049 -0.00006 0.00026 2.13155 A17 2.03108 -0.00002 -0.00009 -0.00017 -0.00019 2.03089 A18 2.12079 0.00004 -0.00038 0.00024 -0.00007 2.12073 A19 2.10604 0.00002 0.00006 0.00007 0.00007 2.10611 A20 2.12930 0.00002 -0.00002 0.00014 0.00015 2.12945 A21 2.04784 -0.00004 -0.00004 -0.00021 -0.00021 2.04763 A22 2.10604 0.00002 0.00006 0.00007 0.00007 2.10611 A23 2.12930 0.00002 -0.00002 0.00014 0.00014 2.12945 A24 2.04784 -0.00004 -0.00004 -0.00021 -0.00021 2.04763 D1 3.14017 0.00003 0.00029 0.00066 0.00096 3.14113 D2 -0.01036 0.00002 0.00135 0.00071 0.00205 -0.00831 D3 -0.00331 -0.00002 0.00026 -0.00027 0.00000 -0.00331 D4 3.12935 -0.00003 0.00132 -0.00022 0.00109 3.13044 D5 -0.12360 0.00000 0.01739 0.00150 0.01889 -0.10472 D6 3.02667 0.00001 0.01637 0.00146 0.01783 3.04450 D7 3.02667 0.00001 0.01637 0.00146 0.01783 3.04450 D8 -0.10624 0.00002 0.01536 0.00142 0.01677 -0.08947 D9 0.07689 0.00000 -0.01050 -0.00117 -0.01167 0.06522 D10 -3.05787 0.00000 -0.01176 -0.00119 -0.01296 -3.07083 D11 -3.07314 -0.00001 -0.00950 -0.00113 -0.01064 -3.08378 D12 0.07528 -0.00001 -0.01077 -0.00116 -0.01193 0.06335 D13 3.14018 0.00003 0.00029 0.00066 0.00095 3.14113 D14 -0.00331 -0.00001 0.00026 -0.00027 0.00000 -0.00331 D15 -0.01036 0.00002 0.00135 0.00071 0.00205 -0.00831 D16 3.12934 -0.00003 0.00132 -0.00022 0.00110 3.13044 D17 0.07527 -0.00001 -0.01077 -0.00115 -0.01193 0.06335 D18 -3.07315 -0.00001 -0.00950 -0.00113 -0.01064 -3.08379 D19 -3.05787 0.00000 -0.01177 -0.00119 -0.01296 -3.07084 D20 0.07688 0.00000 -0.01050 -0.00117 -0.01167 0.06521 D21 -0.00561 0.00000 0.00055 0.00049 0.00104 -0.00457 D22 3.13542 0.00000 0.00123 -0.00030 0.00093 3.13635 D23 -3.14002 0.00000 -0.00078 0.00047 -0.00032 -3.14034 D24 0.00101 -0.00001 -0.00011 -0.00032 -0.00043 0.00058 D25 -0.00560 0.00000 0.00055 0.00049 0.00104 -0.00457 D26 3.13543 0.00000 0.00123 -0.00030 0.00093 3.13636 D27 -3.14001 0.00000 -0.00078 0.00047 -0.00032 -3.14033 D28 0.00102 -0.00001 -0.00011 -0.00032 -0.00043 0.00059 D29 -0.03178 0.00000 0.00494 -0.00013 0.00481 -0.02697 D30 3.11035 0.00000 0.00429 0.00062 0.00491 3.11526 D31 3.11035 0.00000 0.00429 0.00062 0.00491 3.11526 D32 -0.03071 0.00000 0.00364 0.00138 0.00502 -0.02570 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.040637 0.001800 NO RMS Displacement 0.011788 0.001200 NO Predicted change in Energy=-1.054445D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.749237 1.470498 0.061699 2 6 0 0.620929 0.743669 0.001298 3 6 0 0.620914 -0.743682 -0.001306 4 6 0 1.749206 -1.470535 -0.061707 5 1 0 -0.673413 2.503723 -0.110049 6 1 0 1.760644 2.550069 0.063769 7 6 0 -0.689343 1.415119 -0.056181 8 6 0 -0.689373 -1.415104 0.056175 9 1 0 1.760589 -2.550106 -0.063776 10 6 0 -1.847670 -0.728156 0.036958 11 6 0 -1.847654 0.728197 -0.036957 12 1 0 -0.673467 -2.503708 0.110039 13 1 0 -2.814840 -1.226543 0.074698 14 1 0 -2.814814 1.226604 -0.074692 15 1 0 2.737666 -1.039242 -0.115731 16 1 0 2.737688 1.039183 0.115723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343505 0.000000 3 C 2.485895 1.487354 0.000000 4 C 2.943621 2.485896 1.343505 0.000000 5 H 2.639373 2.187581 3.497534 4.654691 0.000000 6 H 1.079633 2.136804 3.485974 4.022577 2.440696 7 C 2.442056 1.473419 2.525907 3.778035 1.090052 8 C 3.778035 2.525907 1.473419 2.442056 3.922383 9 H 4.022577 3.485974 2.136804 1.079633 5.609608 10 C 4.215736 2.874286 2.468928 3.674013 3.441734 11 C 3.674013 2.468928 2.874287 4.215737 2.129947 12 H 4.654690 3.497534 2.187581 2.639372 5.012265 13 H 5.301415 3.961267 3.470351 4.572598 4.305197 14 H 4.572598 3.470351 3.961267 5.301416 2.493568 15 H 2.703196 2.770026 2.140348 1.079808 4.918140 16 H 1.079808 2.140348 2.770025 2.703195 3.719067 6 7 8 9 10 6 H 0.000000 7 C 2.702764 0.000000 8 C 4.661034 2.832452 0.000000 9 H 5.101769 4.661034 2.702764 0.000000 10 C 4.875183 2.438037 1.346817 4.043412 0.000000 11 C 4.043412 1.346817 2.438037 4.875183 1.458228 12 H 5.609607 3.922383 1.090052 2.440695 2.129947 13 H 5.932788 3.393118 2.133895 4.765034 1.088684 14 H 4.765034 2.133895 3.393117 5.932788 2.183787 15 H 3.724238 4.215665 3.451872 1.800024 4.598412 16 H 1.800024 3.451872 4.215664 3.724237 4.914794 11 12 13 14 15 11 C 0.000000 12 H 3.441734 0.000000 13 H 2.183787 2.493567 0.000000 14 H 1.088684 4.305197 2.457692 0.000000 15 H 4.914795 3.719067 5.558927 5.997148 0.000000 16 H 4.598411 4.918139 5.997147 5.558927 2.091274 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 1.748908 -1.470279 -0.067127 2 6 0 0.620608 -0.743666 -0.004044 3 6 0 0.620609 0.743666 0.004046 4 6 0 1.748909 1.470278 0.067126 5 1 0 -0.673754 -2.504104 0.100811 6 1 0 1.760302 -2.549835 -0.073179 7 6 0 -0.689672 -1.415309 0.050959 8 6 0 -0.689670 1.415309 -0.050957 9 1 0 1.760305 2.549834 0.073177 10 6 0 -1.847974 0.728309 -0.034272 11 6 0 -1.847975 -0.728307 0.034270 12 1 0 -0.673752 2.504105 -0.100805 13 1 0 -2.815140 1.226842 -0.070172 14 1 0 -2.815141 -1.226839 0.070168 15 1 0 2.737365 1.038778 0.119558 16 1 0 2.737363 -1.038780 -0.119561 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2152644 2.3561140 1.3616940 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6713862647 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "H:\Computational 3\Real\Excercise 3\broken symettry xylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 0.000000 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.872917210324E-01 A.U. after 10 cycles NFock= 9 Conv=0.50D-08 -V/T= 1.0035 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 -0.000038248 0.000063111 0.000016609 2 6 0.000034429 0.000052892 -0.000002385 3 6 0.000034165 -0.000052841 0.000002394 4 6 -0.000038207 -0.000063177 -0.000016535 5 1 0.000015825 -0.000037497 0.000005858 6 1 0.000009359 -0.000046871 -0.000006045 7 6 -0.000102038 0.000019472 -0.000009690 8 6 -0.000101959 -0.000019608 0.000009652 9 1 0.000009366 0.000046911 0.000006002 10 6 0.000051022 -0.000077942 0.000000241 11 6 0.000051081 0.000077962 -0.000000212 12 1 0.000015831 0.000037558 -0.000005786 13 1 0.000004111 0.000007301 -0.000001239 14 1 0.000004092 -0.000007287 0.000001186 15 1 0.000025587 0.000038934 0.000011782 16 1 0.000025582 -0.000038918 -0.000011829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102038 RMS 0.000038545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058964 RMS 0.000024576 Search for a local minimum. Step number 9 out of a maximum of 82 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 3 4 5 6 7 8 9 DE= -1.11D-06 DEPred=-1.05D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 5.01D-02 DXNew= 8.1551D-01 1.5028D-01 Trust test= 1.05D+00 RLast= 5.01D-02 DXMaxT set to 4.85D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00016 0.01308 0.01490 0.01721 0.01772 Eigenvalues --- 0.01913 0.02045 0.02350 0.02369 0.02602 Eigenvalues --- 0.02602 0.02612 0.03579 0.13875 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16021 0.16125 Eigenvalues --- 0.16314 0.21999 0.22312 0.24414 0.24999 Eigenvalues --- 0.26220 0.32160 0.32773 0.33009 0.33350 Eigenvalues --- 0.34029 0.34221 0.34239 0.34290 0.35246 Eigenvalues --- 0.36011 0.37783 0.43131 0.52704 0.52900 Eigenvalues --- 0.57109 0.77156 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-9.77402905D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.34900 -0.17342 -0.27002 0.18549 -0.09105 Iteration 1 RMS(Cart)= 0.01096684 RMS(Int)= 0.00004766 Iteration 2 RMS(Cart)= 0.00004766 RMS(Int)= 0.00003937 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003937 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53886 -0.00002 0.00006 -0.00001 0.00005 2.53891 R2 2.04021 -0.00005 -0.00012 -0.00010 -0.00021 2.04000 R3 2.04054 0.00004 0.00018 0.00006 0.00024 2.04078 R4 2.81069 0.00002 0.00002 0.00010 0.00008 2.81077 R5 2.78436 0.00002 -0.00003 0.00009 0.00004 2.78440 R6 2.53886 -0.00002 0.00006 -0.00001 0.00005 2.53891 R7 2.78436 0.00002 -0.00003 0.00009 0.00004 2.78440 R8 2.04021 -0.00005 -0.00012 -0.00010 -0.00022 2.04000 R9 2.04054 0.00004 0.00018 0.00006 0.00024 2.04078 R10 2.05990 -0.00004 0.00015 -0.00014 0.00001 2.05991 R11 2.54512 -0.00005 0.00001 -0.00011 -0.00008 2.54504 R12 2.54512 -0.00005 0.00001 -0.00011 -0.00008 2.54504 R13 2.05990 -0.00004 0.00015 -0.00014 0.00001 2.05991 R14 2.75565 0.00006 -0.00020 0.00017 0.00001 2.75567 R15 2.05731 -0.00001 0.00006 -0.00004 0.00002 2.05734 R16 2.05731 -0.00001 0.00006 -0.00004 0.00002 2.05734 A1 2.15307 0.00003 0.00019 0.00015 0.00034 2.15341 A2 2.15907 -0.00004 -0.00016 -0.00021 -0.00037 2.15870 A3 1.97104 0.00001 -0.00003 0.00006 0.00004 1.97108 A4 2.14252 -0.00006 0.00010 -0.00025 -0.00007 2.14245 A5 2.09677 0.00006 -0.00049 0.00022 -0.00019 2.09657 A6 2.04388 0.00000 0.00040 0.00003 0.00027 2.04414 A7 2.14252 -0.00006 0.00010 -0.00025 -0.00007 2.14245 A8 2.04388 0.00000 0.00040 0.00003 0.00027 2.04415 A9 2.09677 0.00006 -0.00049 0.00022 -0.00019 2.09657 A10 2.15307 0.00003 0.00019 0.00015 0.00034 2.15341 A11 2.15907 -0.00004 -0.00016 -0.00021 -0.00037 2.15870 A12 1.97104 0.00001 -0.00003 0.00006 0.00004 1.97108 A13 2.03089 -0.00001 -0.00013 -0.00007 -0.00016 2.03074 A14 2.13155 -0.00001 0.00031 -0.00003 0.00019 2.13174 A15 2.12073 0.00002 -0.00017 0.00010 -0.00003 2.12070 A16 2.13155 -0.00001 0.00031 -0.00003 0.00019 2.13174 A17 2.03089 -0.00001 -0.00013 -0.00007 -0.00016 2.03074 A18 2.12073 0.00002 -0.00017 0.00010 -0.00003 2.12070 A19 2.10611 0.00001 0.00004 0.00004 0.00005 2.10616 A20 2.12945 0.00000 0.00003 -0.00001 0.00004 2.12948 A21 2.04763 -0.00001 -0.00007 -0.00003 -0.00008 2.04754 A22 2.10611 0.00001 0.00004 0.00004 0.00005 2.10616 A23 2.12945 0.00000 0.00003 -0.00001 0.00004 2.12948 A24 2.04763 -0.00001 -0.00007 -0.00003 -0.00008 2.04754 D1 3.14113 -0.00001 -0.00009 -0.00001 -0.00010 3.14103 D2 -0.00831 0.00000 0.00139 -0.00017 0.00121 -0.00710 D3 -0.00331 0.00001 0.00029 0.00044 0.00073 -0.00258 D4 3.13044 0.00001 0.00177 0.00028 0.00204 3.13248 D5 -0.10472 0.00001 0.01659 0.00092 0.01751 -0.08720 D6 3.04450 0.00000 0.01516 0.00108 0.01624 3.06074 D7 3.04450 0.00000 0.01516 0.00108 0.01624 3.06074 D8 -0.08947 0.00000 0.01373 0.00123 0.01496 -0.07451 D9 0.06522 0.00000 -0.01035 -0.00044 -0.01079 0.05443 D10 -3.07083 0.00000 -0.01115 -0.00063 -0.01178 -3.08261 D11 -3.08378 0.00000 -0.00895 -0.00059 -0.00955 -3.09333 D12 0.06335 0.00000 -0.00975 -0.00078 -0.01054 0.05281 D13 3.14113 -0.00001 -0.00009 -0.00002 -0.00010 3.14102 D14 -0.00331 0.00001 0.00029 0.00044 0.00073 -0.00258 D15 -0.00831 0.00000 0.00139 -0.00018 0.00121 -0.00710 D16 3.13044 0.00001 0.00176 0.00028 0.00204 3.13248 D17 0.06335 0.00000 -0.00975 -0.00078 -0.01053 0.05281 D18 -3.08379 0.00000 -0.00895 -0.00059 -0.00955 -3.09334 D19 -3.07084 0.00000 -0.01114 -0.00063 -0.01177 -3.08261 D20 0.06521 0.00000 -0.01035 -0.00044 -0.01079 0.05443 D21 -0.00457 0.00000 0.00081 -0.00020 0.00060 -0.00397 D22 3.13635 0.00000 0.00060 0.00034 0.00094 3.13729 D23 -3.14034 0.00000 -0.00003 -0.00040 -0.00044 -3.14077 D24 0.00058 0.00000 -0.00024 0.00014 -0.00010 0.00049 D25 -0.00457 0.00000 0.00081 -0.00021 0.00060 -0.00397 D26 3.13636 0.00000 0.00060 0.00033 0.00093 3.13729 D27 -3.14033 0.00000 -0.00003 -0.00040 -0.00044 -3.14077 D28 0.00059 0.00000 -0.00024 0.00014 -0.00010 0.00049 D29 -0.02697 0.00000 0.00400 0.00073 0.00473 -0.02224 D30 3.11526 0.00000 0.00420 0.00021 0.00441 3.11967 D31 3.11526 0.00000 0.00420 0.00021 0.00441 3.11967 D32 -0.02570 0.00000 0.00439 -0.00030 0.00409 -0.02161 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.038379 0.001800 NO RMS Displacement 0.010967 0.001200 NO Predicted change in Energy=-5.223370D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.749607 1.470527 0.050244 2 6 0 0.620749 0.743691 0.000501 3 6 0 0.620733 -0.743704 -0.000509 4 6 0 1.749575 -1.470564 -0.050253 5 1 0 -0.673909 2.504411 -0.093706 6 1 0 1.761457 2.549981 0.050983 7 6 0 -0.689764 1.415435 -0.047884 8 6 0 -0.689795 -1.415419 0.047880 9 1 0 1.761402 -2.550018 -0.050991 10 6 0 -1.848057 -0.728426 0.031278 11 6 0 -1.848041 0.728467 -0.031278 12 1 0 -0.673963 -2.504396 0.093700 13 1 0 -2.815304 -1.227100 0.063152 14 1 0 -2.815278 1.227162 -0.063149 15 1 0 2.738431 -1.038846 -0.095424 16 1 0 2.738454 1.038787 0.095413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343534 0.000000 3 C 2.485910 1.487395 0.000000 4 C 2.942807 2.485910 1.343534 0.000000 5 H 2.638762 2.187498 3.497861 4.655705 0.000000 6 H 1.079519 2.136924 3.486009 4.021837 2.440086 7 C 2.441966 1.473441 2.526169 3.778805 1.090055 8 C 3.778806 2.526169 1.473441 2.441966 3.922419 9 H 4.021837 3.486009 2.136924 1.079519 5.610688 10 C 4.216508 2.874557 2.469042 3.674285 3.441726 11 C 3.674285 2.469042 2.874557 4.216508 2.129897 12 H 4.655705 3.497861 2.187498 2.638762 5.012311 13 H 5.302431 3.961617 3.470458 4.572773 4.305154 14 H 4.572773 3.470458 3.961616 5.302430 2.493543 15 H 2.701101 2.769696 2.140272 1.079935 4.919221 16 H 1.079935 2.140272 2.769696 2.701101 3.718607 6 7 8 9 10 6 H 0.000000 7 C 2.702861 0.000000 8 C 4.661872 2.832474 0.000000 9 H 5.101019 4.661871 2.702861 0.000000 10 C 4.876160 2.438042 1.346776 4.043904 0.000000 11 C 4.043904 1.346776 2.438042 4.876160 1.458235 12 H 5.610688 3.922419 1.090055 2.440086 2.129897 13 H 5.934074 3.393116 2.133890 4.765436 1.088696 14 H 4.765436 2.133890 3.393116 5.934074 2.183748 15 H 3.722310 4.216430 3.451823 1.800056 4.598727 16 H 1.800056 3.451823 4.216430 3.722310 4.915612 11 12 13 14 15 11 C 0.000000 12 H 3.441726 0.000000 13 H 2.183748 2.493543 0.000000 14 H 1.088696 4.305154 2.457510 0.000000 15 H 4.915612 3.718607 5.559187 5.998293 0.000000 16 H 4.598727 4.919221 5.998293 5.559187 2.086379 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 1.749389 -1.470340 -0.055928 2 6 0 0.620539 -0.743690 -0.003377 3 6 0 0.620539 0.743690 0.003378 4 6 0 1.749388 1.470341 0.055928 5 1 0 -0.674138 -2.504747 0.084030 6 1 0 1.761228 -2.549783 -0.060837 7 6 0 -0.689982 -1.415602 0.042415 8 6 0 -0.689982 1.415601 -0.042415 9 1 0 1.761227 2.549784 0.060835 10 6 0 -1.848251 0.728562 -0.028465 11 6 0 -1.848251 -0.728562 0.028464 12 1 0 -0.674139 2.504746 -0.084028 13 1 0 -2.815493 1.227365 -0.058411 14 1 0 -2.815493 -1.227366 0.058409 15 1 0 2.738240 1.038441 0.099429 16 1 0 2.738241 -1.038440 -0.099431 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2161139 2.3559860 1.3611977 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6697713463 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "H:\Computational 3\Real\Excercise 3\broken symettry xylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.872911528408E-01 A.U. after 10 cycles NFock= 9 Conv=0.40D-08 -V/T= 1.0035 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 0.000009345 -0.000020675 -0.000007372 2 6 0.000007448 0.000050290 0.000000456 3 6 0.000007578 -0.000050347 -0.000000433 4 6 0.000009326 0.000020691 0.000007541 5 1 0.000008654 -0.000030816 0.000009910 6 1 -0.000003714 -0.000006736 0.000003435 7 6 -0.000040276 0.000020287 -0.000008264 8 6 -0.000040308 -0.000020233 0.000008176 9 1 -0.000003719 0.000006733 -0.000003503 10 6 0.000014384 -0.000035348 0.000023800 11 6 0.000014377 0.000035355 -0.000023787 12 1 0.000008660 0.000030804 -0.000009874 13 1 0.000009261 0.000003615 -0.000006080 14 1 0.000009267 -0.000003623 0.000006075 15 1 -0.000005140 0.000004279 0.000002069 16 1 -0.000005142 -0.000004276 -0.000002149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050347 RMS 0.000018997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037978 RMS 0.000012464 Search for a local minimum. Step number 10 out of a maximum of 82 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 4 5 6 7 8 9 10 DE= -5.68D-07 DEPred=-5.22D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 4.55D-02 DXMaxT set to 4.85D-01 ITU= 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00012 0.01308 0.01498 0.01721 0.01774 Eigenvalues --- 0.01913 0.02044 0.02369 0.02435 0.02602 Eigenvalues --- 0.02602 0.02613 0.03802 0.14070 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16024 0.16230 Eigenvalues --- 0.16353 0.22000 0.22211 0.24423 0.24906 Eigenvalues --- 0.25000 0.32445 0.32775 0.33350 0.33429 Eigenvalues --- 0.34119 0.34221 0.34239 0.34257 0.35796 Eigenvalues --- 0.36011 0.38074 0.43645 0.52704 0.52902 Eigenvalues --- 0.56820 0.76993 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.04435766D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.67005 -0.62591 -0.10366 0.16536 -0.10584 Iteration 1 RMS(Cart)= 0.01073809 RMS(Int)= 0.00003905 Iteration 2 RMS(Cart)= 0.00004549 RMS(Int)= 0.00002942 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002942 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53891 -0.00002 0.00005 0.00000 0.00005 2.53896 R2 2.04000 -0.00001 -0.00013 0.00003 -0.00011 2.03989 R3 2.04078 0.00000 0.00016 -0.00004 0.00012 2.04090 R4 2.81077 0.00001 0.00006 0.00003 0.00006 2.81083 R5 2.78440 0.00000 0.00001 -0.00003 -0.00003 2.78437 R6 2.53891 -0.00002 0.00005 0.00000 0.00005 2.53896 R7 2.78440 0.00000 0.00001 -0.00003 -0.00003 2.78437 R8 2.04000 -0.00001 -0.00013 0.00003 -0.00011 2.03989 R9 2.04078 0.00000 0.00016 -0.00004 0.00012 2.04090 R10 2.05991 -0.00003 0.00005 -0.00005 0.00000 2.05990 R11 2.54504 -0.00002 -0.00004 0.00000 -0.00003 2.54501 R12 2.54504 -0.00002 -0.00004 0.00000 -0.00003 2.54501 R13 2.05991 -0.00003 0.00005 -0.00005 -0.00001 2.05990 R14 2.75567 0.00003 -0.00008 0.00001 -0.00004 2.75563 R15 2.05734 -0.00001 0.00003 -0.00002 0.00000 2.05734 R16 2.05734 -0.00001 0.00003 -0.00002 0.00000 2.05734 A1 2.15341 0.00000 0.00021 -0.00008 0.00013 2.15353 A2 2.15870 -0.00001 -0.00021 0.00007 -0.00015 2.15855 A3 1.97108 0.00001 0.00001 0.00001 0.00002 1.97110 A4 2.14245 -0.00004 -0.00001 -0.00007 -0.00002 2.14243 A5 2.09657 0.00004 -0.00028 0.00004 -0.00019 2.09638 A6 2.04414 0.00000 0.00030 0.00003 0.00021 2.04436 A7 2.14245 -0.00004 -0.00001 -0.00007 -0.00002 2.14243 A8 2.04415 0.00000 0.00030 0.00003 0.00021 2.04436 A9 2.09657 0.00004 -0.00028 0.00004 -0.00019 2.09638 A10 2.15341 0.00000 0.00021 -0.00008 0.00013 2.15353 A11 2.15870 -0.00001 -0.00021 0.00007 -0.00015 2.15855 A12 1.97108 0.00001 0.00001 0.00001 0.00002 1.97110 A13 2.03074 -0.00001 -0.00013 -0.00004 -0.00013 2.03061 A14 2.13174 -0.00001 0.00023 0.00001 0.00016 2.13190 A15 2.12070 0.00001 -0.00010 0.00003 -0.00003 2.12067 A16 2.13174 -0.00001 0.00023 0.00001 0.00016 2.13190 A17 2.03074 -0.00001 -0.00013 -0.00004 -0.00013 2.03061 A18 2.12070 0.00001 -0.00010 0.00003 -0.00003 2.12067 A19 2.10616 0.00000 0.00005 0.00001 0.00003 2.10618 A20 2.12948 0.00000 0.00002 -0.00001 0.00002 2.12950 A21 2.04754 0.00000 -0.00006 0.00001 -0.00004 2.04750 A22 2.10616 0.00000 0.00005 0.00001 0.00003 2.10618 A23 2.12948 0.00000 0.00002 -0.00001 0.00002 2.12950 A24 2.04754 0.00000 -0.00006 0.00001 -0.00004 2.04750 D1 3.14103 0.00000 0.00016 -0.00004 0.00012 3.14115 D2 -0.00710 0.00000 0.00113 0.00038 0.00151 -0.00559 D3 -0.00258 0.00000 0.00047 -0.00003 0.00044 -0.00214 D4 3.13248 0.00000 0.00144 0.00039 0.00183 3.13431 D5 -0.08720 0.00000 0.01488 0.00241 0.01729 -0.06991 D6 3.06074 0.00000 0.01395 0.00200 0.01595 3.07668 D7 3.06074 0.00000 0.01395 0.00200 0.01594 3.07668 D8 -0.07451 0.00000 0.01301 0.00159 0.01460 -0.05991 D9 0.05443 0.00000 -0.00913 -0.00177 -0.01090 0.04353 D10 -3.08261 0.00000 -0.01007 -0.00162 -0.01169 -3.09430 D11 -3.09333 0.00000 -0.00822 -0.00137 -0.00959 -3.10292 D12 0.05281 0.00000 -0.00916 -0.00122 -0.01038 0.04243 D13 3.14102 0.00000 0.00016 -0.00003 0.00012 3.14115 D14 -0.00258 0.00000 0.00048 -0.00004 0.00044 -0.00214 D15 -0.00710 0.00000 0.00112 0.00038 0.00151 -0.00559 D16 3.13248 0.00000 0.00144 0.00038 0.00182 3.13430 D17 0.05281 0.00000 -0.00915 -0.00122 -0.01038 0.04243 D18 -3.09334 0.00000 -0.00821 -0.00137 -0.00959 -3.10292 D19 -3.08261 0.00000 -0.01007 -0.00162 -0.01169 -3.09430 D20 0.05443 0.00000 -0.00913 -0.00176 -0.01089 0.04353 D21 -0.00397 0.00000 0.00052 0.00035 0.00087 -0.00310 D22 3.13729 0.00000 0.00090 -0.00022 0.00069 3.13798 D23 -3.14077 0.00001 -0.00047 0.00050 0.00004 -3.14074 D24 0.00049 0.00000 -0.00009 -0.00006 -0.00014 0.00034 D25 -0.00397 0.00000 0.00052 0.00035 0.00087 -0.00310 D26 3.13729 0.00000 0.00090 -0.00021 0.00069 3.13798 D27 -3.14077 0.00001 -0.00047 0.00050 0.00003 -3.14074 D28 0.00049 0.00000 -0.00009 -0.00006 -0.00015 0.00034 D29 -0.02224 0.00000 0.00411 0.00012 0.00424 -0.01800 D30 3.11967 0.00000 0.00375 0.00066 0.00441 3.12408 D31 3.11967 0.00000 0.00375 0.00066 0.00441 3.12408 D32 -0.02161 0.00001 0.00339 0.00120 0.00458 -0.01703 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.037464 0.001800 NO RMS Displacement 0.010738 0.001200 NO Predicted change in Energy=-2.714310D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.749899 1.470588 0.038902 2 6 0 0.620624 0.743708 -0.000298 3 6 0 0.620607 -0.743720 0.000293 4 6 0 1.749867 -1.470625 -0.038910 5 1 0 -0.674261 2.504962 -0.077576 6 1 0 1.761899 2.549985 0.038490 7 6 0 -0.690055 1.415678 -0.039834 8 6 0 -0.690086 -1.415662 0.039832 9 1 0 1.761844 -2.550022 -0.038500 10 6 0 -1.848341 -0.728629 0.025872 11 6 0 -1.848326 0.728669 -0.025872 12 1 0 -0.674315 -2.504947 0.077573 13 1 0 -2.815633 -1.227562 0.051829 14 1 0 -2.815607 1.227623 -0.051828 15 1 0 2.739080 -1.038762 -0.075601 16 1 0 2.739103 1.038704 0.075589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343560 0.000000 3 C 2.485951 1.487428 0.000000 4 C 2.942242 2.485951 1.343560 0.000000 5 H 2.638190 2.187399 3.498097 4.656520 0.000000 6 H 1.079463 2.136972 3.486043 4.021372 2.439339 7 C 2.441842 1.473427 2.526351 3.779413 1.090052 8 C 3.779414 2.526351 1.473427 2.441842 3.922414 9 H 4.021372 3.486043 2.136972 1.079463 5.611505 10 C 4.217115 2.874760 2.469127 3.674487 3.441696 11 C 3.674488 2.469128 2.874760 4.217114 2.129863 12 H 4.656521 3.498098 2.187399 2.638190 5.012311 13 H 5.303231 3.961879 3.470520 4.572866 4.305108 14 H 4.572866 3.470520 3.961878 5.303231 2.493515 15 H 2.699709 2.769608 2.140266 1.079998 4.920252 16 H 1.079998 2.140266 2.769608 2.699709 3.718121 6 7 8 9 10 6 H 0.000000 7 C 2.702752 0.000000 8 C 4.662466 2.832461 0.000000 9 H 5.100587 4.662466 2.702752 0.000000 10 C 4.876812 2.438031 1.346761 4.044138 0.000000 11 C 4.044139 1.346761 2.438031 4.876812 1.458216 12 H 5.611506 3.922414 1.090052 2.439339 2.129864 13 H 5.934967 3.393111 2.133888 4.765538 1.088697 14 H 4.765538 2.133888 3.393111 5.934967 2.183703 15 H 3.721156 4.217170 3.451747 1.800076 4.599013 16 H 1.800076 3.451747 4.217171 3.721156 4.916359 11 12 13 14 15 11 C 0.000000 12 H 3.441696 0.000000 13 H 2.183703 2.493516 0.000000 14 H 1.088697 4.305108 2.457373 0.000000 15 H 4.916358 3.718121 5.559382 5.999301 0.000000 16 H 4.599013 4.920253 5.999302 5.559382 2.082960 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 1.749754 -1.470435 -0.044895 2 6 0 0.620487 -0.743709 -0.002734 3 6 0 0.620486 0.743709 0.002733 4 6 0 1.749753 1.470436 0.044895 5 1 0 -0.674416 -2.505250 0.067371 6 1 0 1.761743 -2.549825 -0.048880 7 6 0 -0.690199 -1.415821 0.034067 8 6 0 -0.690201 1.415820 -0.034067 9 1 0 1.761741 2.549826 0.048882 10 6 0 -1.848463 0.728747 -0.022904 11 6 0 -1.848463 -0.728749 0.022904 12 1 0 -0.674418 2.505249 -0.067372 13 1 0 -2.815750 1.227793 -0.046828 14 1 0 -2.815749 -1.227795 0.046829 15 1 0 2.738962 1.038417 0.079825 16 1 0 2.738963 -1.038416 -0.079824 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2167258 2.3559412 1.3608068 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6687575783 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "H:\Computational 3\Real\Excercise 3\broken symettry xylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.872908447639E-01 A.U. after 10 cycles NFock= 9 Conv=0.41D-08 -V/T= 1.0035 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 0.000029225 -0.000062926 0.000002630 2 6 0.000010891 0.000032959 -0.000012432 3 6 0.000011109 -0.000033042 0.000012379 4 6 0.000029169 0.000062973 -0.000002837 5 1 0.000000570 -0.000022319 0.000002163 6 1 -0.000006782 0.000013955 0.000000572 7 6 -0.000024608 0.000020309 0.000000549 8 6 -0.000024673 -0.000020193 -0.000000435 9 1 -0.000006784 -0.000013973 -0.000000483 10 6 0.000002206 -0.000024821 -0.000005175 11 6 0.000002161 0.000024807 0.000005144 12 1 0.000000572 0.000022288 -0.000002180 13 1 0.000009752 -0.000000572 0.000002855 14 1 0.000009764 0.000000558 -0.000002848 15 1 -0.000021285 -0.000011530 0.000003247 16 1 -0.000021288 0.000011527 -0.000003149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062973 RMS 0.000019680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033488 RMS 0.000011311 Search for a local minimum. Step number 11 out of a maximum of 82 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 9 10 11 DE= -3.08D-07 DEPred=-2.71D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 4.50D-02 DXMaxT set to 4.85D-01 ITU= 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00008 0.01308 0.01494 0.01721 0.01783 Eigenvalues --- 0.01913 0.02054 0.02369 0.02485 0.02599 Eigenvalues --- 0.02602 0.02602 0.03910 0.14919 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16025 0.16256 Eigenvalues --- 0.16639 0.21747 0.22000 0.23285 0.24430 Eigenvalues --- 0.25000 0.32015 0.32776 0.33350 0.34072 Eigenvalues --- 0.34191 0.34221 0.34239 0.34401 0.36011 Eigenvalues --- 0.36729 0.38251 0.42307 0.52704 0.52903 Eigenvalues --- 0.55818 0.76776 Eigenvalue 1 is 7.81D-05 Eigenvector: D5 D7 D6 D8 D10 1 0.38342 0.35626 0.35624 0.32908 -0.25930 D19 D9 D20 D12 D17 1 -0.25928 -0.23856 -0.23855 -0.23287 -0.23284 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.57618182D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.41363 0.02133 -0.37316 -0.05891 -0.00288 Iteration 1 RMS(Cart)= 0.01164691 RMS(Int)= 0.00003633 Iteration 2 RMS(Cart)= 0.00005355 RMS(Int)= 0.00002028 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53896 -0.00002 0.00004 -0.00001 0.00004 2.53900 R2 2.03989 0.00001 -0.00016 0.00009 -0.00007 2.03982 R3 2.04090 -0.00002 0.00018 -0.00012 0.00006 2.04096 R4 2.81083 -0.00001 0.00007 -0.00003 0.00002 2.81085 R5 2.78437 0.00001 0.00001 0.00002 0.00002 2.78439 R6 2.53896 -0.00002 0.00004 -0.00001 0.00004 2.53900 R7 2.78437 0.00001 0.00001 0.00002 0.00002 2.78439 R8 2.03989 0.00001 -0.00016 0.00009 -0.00007 2.03982 R9 2.04090 -0.00002 0.00018 -0.00012 0.00006 2.04096 R10 2.05990 -0.00002 0.00002 -0.00003 -0.00002 2.05988 R11 2.54501 -0.00001 -0.00004 0.00002 -0.00002 2.54499 R12 2.54501 -0.00001 -0.00004 0.00002 -0.00002 2.54499 R13 2.05990 -0.00002 0.00002 -0.00003 -0.00002 2.05988 R14 2.75563 0.00003 -0.00002 0.00002 0.00002 2.75564 R15 2.05734 -0.00001 0.00002 -0.00002 0.00000 2.05734 R16 2.05734 -0.00001 0.00002 -0.00002 0.00000 2.05734 A1 2.15353 -0.00001 0.00023 -0.00014 0.00009 2.15362 A2 2.15855 0.00001 -0.00026 0.00015 -0.00011 2.15844 A3 1.97110 0.00000 0.00003 0.00000 0.00002 1.97112 A4 2.14243 -0.00003 -0.00003 -0.00007 -0.00005 2.14238 A5 2.09638 0.00003 -0.00019 0.00003 -0.00013 2.09626 A6 2.04436 0.00000 0.00023 0.00004 0.00019 2.04455 A7 2.14243 -0.00003 -0.00003 -0.00006 -0.00005 2.14238 A8 2.04436 0.00000 0.00023 0.00004 0.00019 2.04455 A9 2.09638 0.00003 -0.00019 0.00003 -0.00013 2.09626 A10 2.15353 -0.00001 0.00023 -0.00014 0.00009 2.15362 A11 2.15855 0.00001 -0.00026 0.00015 -0.00011 2.15844 A12 1.97110 0.00000 0.00003 0.00000 0.00002 1.97112 A13 2.03061 0.00000 -0.00013 0.00003 -0.00009 2.03052 A14 2.13190 0.00000 0.00017 0.00002 0.00014 2.13204 A15 2.12067 0.00000 -0.00003 -0.00004 -0.00005 2.12062 A16 2.13190 0.00000 0.00017 0.00002 0.00014 2.13204 A17 2.03061 0.00000 -0.00013 0.00003 -0.00009 2.03052 A18 2.12067 0.00000 -0.00003 -0.00004 -0.00005 2.12062 A19 2.10618 0.00000 0.00004 0.00000 0.00002 2.10620 A20 2.12950 -0.00001 0.00003 -0.00005 -0.00001 2.12949 A21 2.04750 0.00000 -0.00007 0.00005 -0.00001 2.04749 A22 2.10618 0.00000 0.00004 0.00000 0.00002 2.10620 A23 2.12950 -0.00001 0.00003 -0.00005 -0.00001 2.12949 A24 2.04750 0.00000 -0.00007 0.00005 -0.00001 2.04749 D1 3.14115 0.00000 0.00006 0.00013 0.00019 3.14134 D2 -0.00559 0.00000 0.00129 0.00019 0.00148 -0.00412 D3 -0.00214 0.00000 0.00050 0.00012 0.00062 -0.00152 D4 3.13431 0.00000 0.00173 0.00018 0.00191 3.13621 D5 -0.06991 0.00000 0.01609 0.00249 0.01857 -0.05134 D6 3.07668 0.00000 0.01490 0.00243 0.01733 3.09401 D7 3.07668 0.00000 0.01490 0.00243 0.01733 3.09401 D8 -0.05991 0.00000 0.01371 0.00237 0.01608 -0.04383 D9 0.04353 0.00000 -0.01001 -0.00154 -0.01155 0.03198 D10 -3.09430 0.00000 -0.01086 -0.00173 -0.01259 -3.10688 D11 -3.10292 0.00000 -0.00885 -0.00148 -0.01034 -3.11326 D12 0.04243 0.00000 -0.00970 -0.00167 -0.01137 0.03106 D13 3.14115 0.00000 0.00006 0.00013 0.00019 3.14134 D14 -0.00214 0.00000 0.00050 0.00012 0.00063 -0.00151 D15 -0.00559 0.00000 0.00129 0.00019 0.00147 -0.00412 D16 3.13430 0.00000 0.00173 0.00018 0.00191 3.13622 D17 0.04243 0.00000 -0.00970 -0.00167 -0.01137 0.03106 D18 -3.10292 0.00000 -0.00885 -0.00148 -0.01034 -3.11326 D19 -3.09430 0.00000 -0.01085 -0.00173 -0.01259 -3.10688 D20 0.04353 0.00000 -0.01001 -0.00154 -0.01155 0.03198 D21 -0.00310 0.00000 0.00069 0.00010 0.00079 -0.00231 D22 3.13798 0.00000 0.00076 0.00025 0.00100 3.13898 D23 -3.14074 0.00000 -0.00020 -0.00010 -0.00030 -3.14104 D24 0.00034 0.00000 -0.00013 0.00005 -0.00009 0.00026 D25 -0.00310 0.00000 0.00069 0.00010 0.00079 -0.00231 D26 3.13798 0.00000 0.00076 0.00025 0.00100 3.13898 D27 -3.14074 0.00000 -0.00020 -0.00010 -0.00030 -3.14104 D28 0.00034 0.00000 -0.00013 0.00005 -0.00009 0.00025 D29 -0.01800 0.00000 0.00415 0.00074 0.00489 -0.01312 D30 3.12408 0.00000 0.00408 0.00060 0.00469 3.12876 D31 3.12408 0.00000 0.00408 0.00060 0.00469 3.12876 D32 -0.01703 0.00000 0.00402 0.00047 0.00448 -0.01254 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.040652 0.001800 NO RMS Displacement 0.011647 0.001200 NO Predicted change in Energy=-1.619162D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.750170 1.470571 0.026610 2 6 0 0.620521 0.743711 -0.001211 3 6 0 0.620504 -0.743724 0.001204 4 6 0 1.750138 -1.470608 -0.026620 5 1 0 -0.674590 2.505441 -0.060134 6 1 0 1.762318 2.549930 0.024941 7 6 0 -0.690314 1.415899 -0.031030 8 6 0 -0.690345 -1.415884 0.031028 9 1 0 1.762263 -2.549967 -0.024949 10 6 0 -1.848602 -0.728821 0.019884 11 6 0 -1.848586 0.728861 -0.019885 12 1 0 -0.674644 -2.505426 0.060133 13 1 0 -2.815915 -1.228001 0.039572 14 1 0 -2.815888 1.228062 -0.039571 15 1 0 2.739623 -1.038598 -0.054088 16 1 0 2.739646 1.038540 0.054077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343579 0.000000 3 C 2.485939 1.487437 0.000000 4 C 2.941660 2.485938 1.343580 0.000000 5 H 2.637791 2.187344 3.498300 4.657187 0.000000 6 H 1.079429 2.137010 3.486038 4.020887 2.438799 7 C 2.441777 1.473436 2.526511 3.779914 1.090044 8 C 3.779914 2.526511 1.473436 2.441777 3.922416 9 H 4.020887 3.486037 2.137010 1.079429 5.612187 10 C 4.217645 2.874954 2.469222 3.674689 3.441679 11 C 3.674689 2.469222 2.874954 4.217644 2.129817 12 H 4.657187 3.498300 2.187344 2.637791 5.012309 13 H 5.303921 3.962120 3.470586 4.572972 4.305089 14 H 4.572972 3.470587 3.962120 5.303921 2.493447 15 H 2.698418 2.769480 2.140250 1.080031 4.921087 16 H 1.080031 2.140250 2.769480 2.698418 3.717775 6 7 8 9 10 6 H 0.000000 7 C 2.702696 0.000000 8 C 4.662968 2.832463 0.000000 9 H 5.100141 4.662968 2.702696 0.000000 10 C 4.877394 2.438041 1.346751 4.044370 0.000000 11 C 4.044370 1.346751 2.438041 4.877394 1.458224 12 H 5.612187 3.922415 1.090044 2.438799 2.129817 13 H 5.935755 3.393135 2.133874 4.765655 1.088697 14 H 4.765655 2.133874 3.393135 5.935755 2.183705 15 H 3.720068 4.217767 3.451705 1.800088 4.599265 16 H 1.800088 3.451705 4.217768 3.720068 4.916986 11 12 13 14 15 11 C 0.000000 12 H 3.441679 0.000000 13 H 2.183705 2.493447 0.000000 14 H 1.088697 4.305089 2.457337 0.000000 15 H 4.916985 3.717775 5.559554 6.000138 0.000000 16 H 4.599266 4.921088 6.000139 5.559554 2.079953 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 1.750088 -1.470461 -0.032910 2 6 0 0.620446 -0.743716 -0.001976 3 6 0 0.620446 0.743716 0.001976 4 6 0 1.750087 1.470462 0.032910 5 1 0 -0.674683 -2.505668 0.049406 6 1 0 1.762225 -2.549818 -0.035861 7 6 0 -0.690396 -1.416011 0.024967 8 6 0 -0.690397 1.416011 -0.024968 9 1 0 1.762223 2.549819 0.035860 10 6 0 -1.848661 0.728919 -0.016764 11 6 0 -1.848660 -0.728920 0.016764 12 1 0 -0.674685 2.505667 -0.049409 13 1 0 -2.815968 1.228188 -0.034313 14 1 0 -2.815967 -1.228190 0.034315 15 1 0 2.739567 1.038329 0.058528 16 1 0 2.739568 -1.038327 -0.058528 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2173168 2.3558476 1.3604737 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6677134613 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "H:\Computational 3\Real\Excercise 3\broken symettry xylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.872906549885E-01 A.U. after 10 cycles NFock= 9 Conv=0.34D-08 -V/T= 1.0035 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 0.000035549 -0.000079570 0.000002991 2 6 -0.000002735 0.000032686 0.000001841 3 6 -0.000002475 -0.000032761 -0.000001810 4 6 0.000035515 0.000079623 -0.000002789 5 1 -0.000002405 -0.000012784 0.000003065 6 1 -0.000008925 0.000026357 -0.000001277 7 6 -0.000002762 0.000009255 -0.000003302 8 6 -0.000002839 -0.000009130 0.000003241 9 1 -0.000008933 -0.000026384 0.000001199 10 6 -0.000001623 0.000001771 0.000003378 11 6 -0.000001669 -0.000001782 -0.000003372 12 1 -0.000002405 0.000012742 -0.000003100 13 1 0.000009038 -0.000000849 -0.000000061 14 1 0.000009055 0.000000834 0.000000082 15 1 -0.000026196 -0.000021154 0.000002879 16 1 -0.000026190 0.000021146 -0.000002963 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079623 RMS 0.000021396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032534 RMS 0.000010030 Search for a local minimum. Step number 12 out of a maximum of 82 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 6 7 8 9 10 11 12 DE= -1.90D-07 DEPred=-1.62D-07 R= 1.17D+00 Trust test= 1.17D+00 RLast= 4.86D-02 DXMaxT set to 4.85D-01 ITU= 0 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00005 0.01308 0.01493 0.01720 0.01790 Eigenvalues --- 0.01913 0.02051 0.02369 0.02496 0.02574 Eigenvalues --- 0.02602 0.02602 0.03991 0.15292 0.15953 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16119 Eigenvalues --- 0.16642 0.19968 0.22000 0.22557 0.24436 Eigenvalues --- 0.25000 0.30880 0.32777 0.33350 0.33943 Eigenvalues --- 0.34127 0.34221 0.34239 0.34614 0.35925 Eigenvalues --- 0.36011 0.37673 0.39663 0.52704 0.52904 Eigenvalues --- 0.56052 0.76617 Eigenvalue 1 is 5.15D-05 Eigenvector: D5 D6 D7 D8 D10 1 -0.38412 -0.35596 -0.35592 -0.32776 0.25965 D19 D9 D20 D12 D17 1 0.25961 0.23955 0.23951 0.23223 0.23222 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.29290712D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.45948 -0.83819 -1.06113 0.26684 0.17301 Iteration 1 RMS(Cart)= 0.01782922 RMS(Int)= 0.00007257 Iteration 2 RMS(Cart)= 0.00012565 RMS(Int)= 0.00001610 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001610 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53900 -0.00002 0.00006 -0.00003 0.00004 2.53903 R2 2.03982 0.00003 -0.00002 0.00007 0.00005 2.03988 R3 2.04096 -0.00003 -0.00001 -0.00006 -0.00006 2.04090 R4 2.81085 0.00000 0.00001 0.00001 0.00001 2.81086 R5 2.78439 0.00000 -0.00002 0.00000 -0.00003 2.78436 R6 2.53900 -0.00002 0.00006 -0.00003 0.00004 2.53903 R7 2.78439 0.00000 -0.00002 0.00000 -0.00003 2.78436 R8 2.03982 0.00003 -0.00002 0.00007 0.00005 2.03988 R9 2.04096 -0.00003 -0.00001 -0.00006 -0.00006 2.04090 R10 2.05988 -0.00001 -0.00007 0.00004 -0.00003 2.05986 R11 2.54499 -0.00001 -0.00001 0.00000 -0.00001 2.54498 R12 2.54499 -0.00001 -0.00001 0.00000 -0.00001 2.54498 R13 2.05988 -0.00001 -0.00007 0.00004 -0.00003 2.05986 R14 2.75564 0.00000 0.00003 -0.00008 -0.00004 2.75561 R15 2.05734 -0.00001 -0.00003 0.00001 -0.00002 2.05732 R16 2.05734 -0.00001 -0.00003 0.00001 -0.00002 2.05732 A1 2.15362 -0.00002 -0.00002 -0.00007 -0.00009 2.15353 A2 2.15844 0.00002 0.00000 0.00009 0.00009 2.15853 A3 1.97112 0.00000 0.00002 -0.00002 0.00000 1.97113 A4 2.14238 -0.00002 -0.00007 0.00001 -0.00003 2.14235 A5 2.09626 0.00002 -0.00015 -0.00002 -0.00014 2.09612 A6 2.04455 0.00000 0.00023 0.00001 0.00017 2.04472 A7 2.14238 -0.00002 -0.00007 0.00001 -0.00003 2.14235 A8 2.04455 0.00000 0.00023 0.00001 0.00017 2.04472 A9 2.09626 0.00002 -0.00015 -0.00002 -0.00014 2.09612 A10 2.15362 -0.00002 -0.00002 -0.00007 -0.00009 2.15353 A11 2.15844 0.00002 0.00000 0.00009 0.00009 2.15853 A12 1.97112 0.00000 0.00002 -0.00002 0.00000 1.97113 A13 2.03052 0.00000 -0.00010 0.00004 -0.00004 2.03048 A14 2.13204 0.00000 0.00018 0.00000 0.00014 2.13218 A15 2.12062 0.00000 -0.00007 -0.00004 -0.00009 2.12053 A16 2.13204 0.00000 0.00018 0.00000 0.00014 2.13218 A17 2.03052 0.00000 -0.00010 0.00004 -0.00004 2.03048 A18 2.12062 0.00000 -0.00007 -0.00004 -0.00009 2.12053 A19 2.10620 0.00000 0.00001 0.00002 0.00001 2.10621 A20 2.12949 -0.00001 -0.00004 -0.00001 -0.00005 2.12945 A21 2.04749 0.00000 0.00003 0.00000 0.00004 2.04753 A22 2.10620 0.00000 0.00001 0.00002 0.00001 2.10621 A23 2.12949 -0.00001 -0.00004 -0.00001 -0.00005 2.12945 A24 2.04749 0.00000 0.00003 0.00000 0.00004 2.04753 D1 3.14134 0.00000 0.00024 -0.00009 0.00014 3.14148 D2 -0.00412 0.00000 0.00220 0.00011 0.00231 -0.00180 D3 -0.00152 0.00000 0.00086 0.00000 0.00086 -0.00065 D4 3.13621 0.00000 0.00283 0.00020 0.00303 3.13925 D5 -0.05134 0.00000 0.02688 0.00173 0.02861 -0.02272 D6 3.09401 0.00000 0.02497 0.00154 0.02651 3.12052 D7 3.09401 0.00000 0.02497 0.00154 0.02650 3.12052 D8 -0.04383 0.00000 0.02305 0.00134 0.02440 -0.01943 D9 0.03198 0.00000 -0.01686 -0.00100 -0.01786 0.01412 D10 -3.10688 0.00000 -0.01821 -0.00114 -0.01935 -3.12623 D11 -3.11326 0.00000 -0.01500 -0.00081 -0.01581 -3.12907 D12 0.03106 0.00000 -0.01635 -0.00095 -0.01730 0.01376 D13 3.14134 0.00000 0.00023 -0.00008 0.00015 3.14149 D14 -0.00151 0.00000 0.00086 0.00000 0.00086 -0.00065 D15 -0.00412 0.00000 0.00220 0.00011 0.00232 -0.00180 D16 3.13622 0.00000 0.00283 0.00020 0.00303 3.13925 D17 0.03106 0.00000 -0.01635 -0.00095 -0.01730 0.01376 D18 -3.11326 0.00000 -0.01500 -0.00081 -0.01581 -3.12907 D19 -3.10688 0.00000 -0.01821 -0.00114 -0.01935 -3.12623 D20 0.03198 0.00000 -0.01686 -0.00100 -0.01786 0.01413 D21 -0.00231 0.00000 0.00125 0.00006 0.00131 -0.00100 D22 3.13898 0.00000 0.00132 0.00012 0.00143 3.14042 D23 -3.14104 0.00000 -0.00016 -0.00009 -0.00026 -3.14129 D24 0.00026 0.00000 -0.00010 -0.00003 -0.00013 0.00013 D25 -0.00231 0.00000 0.00125 0.00006 0.00131 -0.00100 D26 3.13898 0.00000 0.00132 0.00012 0.00144 3.14042 D27 -3.14104 0.00000 -0.00017 -0.00009 -0.00026 -3.14129 D28 0.00025 0.00000 -0.00010 -0.00003 -0.00013 0.00013 D29 -0.01312 0.00000 0.00685 0.00042 0.00727 -0.00584 D30 3.12876 0.00000 0.00679 0.00036 0.00715 3.13591 D31 3.12876 0.00000 0.00679 0.00036 0.00715 3.13591 D32 -0.01254 0.00000 0.00672 0.00031 0.00703 -0.00551 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.062279 0.001800 NO RMS Displacement 0.017829 0.001200 NO Predicted change in Energy=-5.450078D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.750430 1.470543 0.007817 2 6 0 0.620446 0.743711 -0.002539 3 6 0 0.620430 -0.743723 0.002536 4 6 0 1.750398 -1.470581 -0.007825 5 1 0 -0.674904 2.505918 -0.033369 6 1 0 1.762505 2.549925 0.004172 7 6 0 -0.690515 1.416115 -0.017569 8 6 0 -0.690546 -1.416100 0.017567 9 1 0 1.762450 -2.549963 -0.004184 10 6 0 -1.848812 -0.729002 0.010786 11 6 0 -1.848796 0.729042 -0.010787 12 1 0 -0.674958 -2.505903 0.033369 13 1 0 -2.816111 -1.228468 0.020843 14 1 0 -2.816084 1.228530 -0.020844 15 1 0 2.740170 -1.038646 -0.021133 16 1 0 2.740193 1.038587 0.021120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343599 0.000000 3 C 2.485942 1.487443 0.000000 4 C 2.941166 2.485942 1.343599 0.000000 5 H 2.637412 2.187294 3.498478 4.657820 0.000000 6 H 1.079456 2.136997 3.486038 4.020542 2.438095 7 C 2.441684 1.473422 2.526635 3.780366 1.090029 8 C 3.780366 2.526635 1.473422 2.441684 3.922380 9 H 4.020542 3.486038 2.136997 1.079455 5.612795 10 C 4.218122 2.875116 2.469299 3.674860 3.441615 11 C 3.674860 2.469299 2.875116 4.218122 2.129746 12 H 4.657820 3.498478 2.187294 2.637412 5.012265 13 H 5.304539 3.962317 3.470609 4.573013 4.305037 14 H 4.573013 3.470609 3.962317 5.304538 2.493297 15 H 2.697490 2.769543 2.140289 1.079997 4.922074 16 H 1.079997 2.140289 2.769544 2.697490 3.717380 6 7 8 9 10 6 H 0.000000 7 C 2.702463 0.000000 8 C 4.663367 2.832433 0.000000 9 H 5.099895 4.663367 2.702463 0.000000 10 C 4.877808 2.438028 1.346748 4.044420 0.000000 11 C 4.044420 1.346748 2.438028 4.877808 1.458204 12 H 5.612796 3.922380 1.090029 2.438095 2.129746 13 H 5.936350 3.393148 2.133833 4.765521 1.088685 14 H 4.765521 2.133833 3.393148 5.936350 2.183700 15 H 3.719450 4.218467 3.451635 1.800084 4.599528 16 H 1.800084 3.451635 4.218468 3.719450 4.917666 11 12 13 14 15 11 C 0.000000 12 H 3.441615 0.000000 13 H 2.183700 2.493297 0.000000 14 H 1.088685 4.305037 2.457351 0.000000 15 H 4.917666 3.717380 5.559681 6.001004 0.000000 16 H 4.599528 4.922074 6.001004 5.559681 2.077662 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 1.750388 -1.470510 -0.014577 2 6 0 0.620412 -0.743721 -0.000880 3 6 0 0.620411 0.743721 0.000879 4 6 0 1.750388 1.470511 0.014578 5 1 0 -0.674957 -2.506037 0.021854 6 1 0 1.762451 -2.549898 -0.015892 7 6 0 -0.690557 -1.416173 0.011061 8 6 0 -0.690557 1.416173 -0.011062 9 1 0 1.762451 2.549898 0.015895 10 6 0 -1.848830 0.729064 -0.007437 11 6 0 -1.848830 -0.729064 0.007438 12 1 0 -0.674957 2.506037 -0.021856 13 1 0 -2.816124 1.228581 -0.015198 14 1 0 -2.816124 -1.228582 0.015200 15 1 0 2.740155 1.038508 0.025900 16 1 0 2.740155 -1.038508 -0.025897 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2178285 2.3558115 1.3601730 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6671541244 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "H:\Computational 3\Real\Excercise 3\broken symettry xylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.872905105128E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-08 -V/T= 1.0035 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 0.000012303 -0.000048775 0.000000444 2 6 0.000004293 0.000020727 -0.000000812 3 6 0.000004348 -0.000020740 0.000000753 4 6 0.000012288 0.000048795 -0.000000707 5 1 -0.000001855 0.000000723 -0.000000436 6 1 -0.000003822 0.000016325 -0.000000522 7 6 0.000000616 0.000002185 0.000001269 8 6 0.000000605 -0.000002161 -0.000001147 9 1 -0.000003824 -0.000016334 0.000000638 10 6 0.000000540 0.000009572 -0.000002839 11 6 0.000000529 -0.000009577 0.000002798 12 1 -0.000001855 -0.000000734 0.000000405 13 1 0.000000392 -0.000001275 0.000001104 14 1 0.000000397 0.000001273 -0.000001077 15 1 -0.000012480 -0.000012015 0.000000297 16 1 -0.000012477 0.000012010 -0.000000168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048795 RMS 0.000012376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016293 RMS 0.000005677 Search for a local minimum. Step number 13 out of a maximum of 82 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 6 7 8 9 10 11 12 13 DE= -1.44D-07 DEPred=-5.45D-08 R= 2.65D+00 Trust test= 2.65D+00 RLast= 7.45D-02 DXMaxT set to 4.85D-01 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00003 0.01308 0.01492 0.01720 0.01791 Eigenvalues --- 0.01912 0.02048 0.02369 0.02426 0.02573 Eigenvalues --- 0.02602 0.02602 0.04048 0.13835 0.15888 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16059 Eigenvalues --- 0.16372 0.20012 0.22000 0.22509 0.24442 Eigenvalues --- 0.25000 0.30009 0.32778 0.33350 0.33688 Eigenvalues --- 0.34123 0.34221 0.34239 0.34642 0.35154 Eigenvalues --- 0.36011 0.37749 0.40368 0.52704 0.52906 Eigenvalues --- 0.56415 0.76253 Eigenvalue 1 is 2.84D-05 Eigenvector: D5 D7 D6 D8 D19 1 0.38415 0.35631 0.35629 0.32845 -0.25973 D10 D20 D9 D12 D17 1 -0.25972 -0.23886 -0.23884 -0.23265 -0.23264 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-4.21250227D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.68540 -0.57226 -0.33033 0.19164 0.02555 Iteration 1 RMS(Cart)= 0.01098622 RMS(Int)= 0.00002908 Iteration 2 RMS(Cart)= 0.00004774 RMS(Int)= 0.00001116 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53903 -0.00001 0.00002 -0.00002 0.00000 2.53903 R2 2.03988 0.00002 0.00006 0.00001 0.00007 2.03994 R3 2.04090 -0.00002 -0.00007 0.00000 -0.00007 2.04083 R4 2.81086 0.00000 -0.00001 0.00002 0.00000 2.81086 R5 2.78436 0.00000 -0.00001 0.00000 -0.00001 2.78435 R6 2.53903 -0.00001 0.00002 -0.00002 0.00000 2.53903 R7 2.78436 0.00000 -0.00001 0.00000 -0.00001 2.78435 R8 2.03988 0.00002 0.00006 0.00001 0.00007 2.03994 R9 2.04090 -0.00002 -0.00007 0.00000 -0.00007 2.04083 R10 2.05986 0.00000 -0.00002 0.00003 0.00000 2.05986 R11 2.54498 0.00000 0.00000 0.00000 0.00001 2.54500 R12 2.54498 0.00000 0.00000 0.00000 0.00001 2.54500 R13 2.05986 0.00000 -0.00002 0.00003 0.00000 2.05986 R14 2.75561 -0.00001 -0.00002 -0.00002 -0.00003 2.75558 R15 2.05732 0.00000 -0.00002 0.00002 0.00000 2.05732 R16 2.05732 0.00000 -0.00002 0.00002 0.00000 2.05732 A1 2.15353 -0.00001 -0.00009 0.00000 -0.00009 2.15343 A2 2.15853 0.00001 0.00009 0.00002 0.00011 2.15864 A3 1.97113 0.00000 0.00000 -0.00001 -0.00001 1.97111 A4 2.14235 -0.00001 -0.00002 -0.00002 -0.00002 2.14233 A5 2.09612 0.00001 -0.00006 0.00002 -0.00002 2.09609 A6 2.04472 0.00000 0.00008 0.00000 0.00004 2.04476 A7 2.14235 -0.00001 -0.00002 -0.00002 -0.00002 2.14233 A8 2.04472 0.00000 0.00008 0.00000 0.00004 2.04476 A9 2.09612 0.00001 -0.00006 0.00002 -0.00002 2.09609 A10 2.15353 -0.00001 -0.00009 0.00000 -0.00009 2.15343 A11 2.15853 0.00001 0.00009 0.00002 0.00011 2.15864 A12 1.97113 0.00000 0.00000 -0.00001 -0.00001 1.97111 A13 2.03048 0.00000 0.00000 0.00001 0.00002 2.03050 A14 2.13218 0.00000 0.00007 -0.00002 0.00003 2.13220 A15 2.12053 0.00000 -0.00006 0.00001 -0.00004 2.12048 A16 2.13218 0.00000 0.00007 -0.00002 0.00003 2.13220 A17 2.03048 0.00000 0.00000 0.00001 0.00002 2.03050 A18 2.12053 0.00000 -0.00006 0.00001 -0.00004 2.12048 A19 2.10621 0.00000 0.00000 0.00001 0.00001 2.10622 A20 2.12945 0.00000 -0.00004 0.00001 -0.00003 2.12942 A21 2.04753 0.00000 0.00004 -0.00002 0.00002 2.04755 A22 2.10621 0.00000 0.00000 0.00001 0.00001 2.10622 A23 2.12945 0.00000 -0.00004 0.00001 -0.00003 2.12942 A24 2.04753 0.00000 0.00004 -0.00002 0.00002 2.04755 D1 3.14148 0.00000 0.00010 -0.00001 0.00009 3.14157 D2 -0.00180 0.00000 0.00140 0.00001 0.00141 -0.00040 D3 -0.00065 0.00000 0.00055 -0.00004 0.00051 -0.00014 D4 3.13925 0.00000 0.00185 -0.00002 0.00183 3.14108 D5 -0.02272 0.00000 0.01751 0.00012 0.01763 -0.00509 D6 3.12052 0.00000 0.01625 0.00010 0.01635 3.13687 D7 3.12052 0.00000 0.01625 0.00010 0.01635 3.13687 D8 -0.01943 0.00000 0.01499 0.00008 0.01507 -0.00436 D9 0.01412 0.00000 -0.01091 -0.00005 -0.01096 0.00316 D10 -3.12623 0.00000 -0.01185 -0.00007 -0.01192 -3.13815 D11 -3.12907 0.00000 -0.00968 -0.00004 -0.00972 -3.13879 D12 0.01376 0.00000 -0.01062 -0.00006 -0.01068 0.00309 D13 3.14149 0.00000 0.00010 -0.00002 0.00008 3.14157 D14 -0.00065 0.00000 0.00055 -0.00003 0.00051 -0.00014 D15 -0.00180 0.00000 0.00140 0.00001 0.00140 -0.00040 D16 3.13925 0.00000 0.00184 -0.00001 0.00184 3.14108 D17 0.01376 0.00000 -0.01062 -0.00006 -0.01068 0.00309 D18 -3.12907 0.00000 -0.00968 -0.00004 -0.00972 -3.13878 D19 -3.12623 0.00000 -0.01185 -0.00008 -0.01192 -3.13815 D20 0.01413 0.00000 -0.01091 -0.00006 -0.01096 0.00316 D21 -0.00100 0.00000 0.00078 0.00000 0.00079 -0.00022 D22 3.14042 0.00000 0.00092 0.00000 0.00092 3.14134 D23 -3.14129 0.00000 -0.00021 -0.00002 -0.00022 -3.14152 D24 0.00013 0.00000 -0.00006 -0.00002 -0.00009 0.00004 D25 -0.00100 0.00000 0.00078 0.00000 0.00078 -0.00022 D26 3.14042 0.00000 0.00092 0.00000 0.00092 3.14134 D27 -3.14129 0.00000 -0.00021 -0.00002 -0.00022 -3.14152 D28 0.00013 0.00000 -0.00006 -0.00002 -0.00009 0.00004 D29 -0.00584 0.00000 0.00450 0.00003 0.00452 -0.00132 D30 3.13591 0.00000 0.00436 0.00003 0.00439 3.14031 D31 3.13591 0.00000 0.00436 0.00003 0.00439 3.14030 D32 -0.00551 0.00000 0.00423 0.00003 0.00426 -0.00125 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.038356 0.001800 NO RMS Displacement 0.010986 0.001200 NO Predicted change in Energy=-1.347591D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.750501 1.470487 -0.003769 2 6 0 0.620436 0.743708 -0.003363 3 6 0 0.620420 -0.743721 0.003354 4 6 0 1.750469 -1.470524 0.003759 5 1 0 -0.674989 2.506087 -0.016886 6 1 0 1.762492 2.549901 -0.008631 7 6 0 -0.690550 1.416193 -0.009256 8 6 0 -0.690580 -1.416177 0.009252 9 1 0 1.762437 -2.549939 0.008624 10 6 0 -1.848852 -0.729056 0.005158 11 6 0 -1.848836 0.729097 -0.005159 12 1 0 -0.675043 -2.506071 0.016884 13 1 0 -2.816143 -1.228620 0.009300 14 1 0 -2.816116 1.228681 -0.009298 15 1 0 2.740314 -1.038667 -0.000836 16 1 0 2.740337 1.038608 0.000825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343597 0.000000 3 C 2.485930 1.487444 0.000000 4 C 2.941021 2.485930 1.343597 0.000000 5 H 2.637354 2.187301 3.498534 4.657972 0.000000 6 H 1.079492 2.136973 3.486032 4.020462 2.437888 7 C 2.441660 1.473416 2.526664 3.780460 1.090031 8 C 3.780460 2.526663 1.473416 2.441660 3.922382 9 H 4.020462 3.486032 2.136973 1.079492 5.612939 10 C 4.218223 2.875150 2.469316 3.674899 3.441597 11 C 3.674899 2.469316 2.875150 4.218223 2.129729 12 H 4.657972 3.498534 2.187301 2.637354 5.012272 13 H 5.304676 3.962362 3.470609 4.573018 4.305027 14 H 4.573018 3.470609 3.962362 5.304676 2.493241 15 H 2.697330 2.769612 2.140318 1.079961 4.922380 16 H 1.079961 2.140318 2.769612 2.697330 3.717291 6 7 8 9 10 6 H 0.000000 7 C 2.702352 0.000000 8 C 4.663439 2.832431 0.000000 9 H 5.099869 4.663439 2.702352 0.000000 10 C 4.877863 2.438025 1.346753 4.044382 0.000000 11 C 4.044382 1.346753 2.438025 4.877864 1.458189 12 H 5.612939 3.922382 1.090031 2.437888 2.129729 13 H 5.936450 3.393159 2.133822 4.765425 1.088685 14 H 4.765425 2.133822 3.393159 5.936450 2.183700 15 H 3.719411 4.218677 3.451616 1.800077 4.599602 16 H 1.800077 3.451616 4.218677 3.719411 4.917856 11 12 13 14 15 11 C 0.000000 12 H 3.441597 0.000000 13 H 2.183700 2.493241 0.000000 14 H 1.088684 4.305027 2.457372 0.000000 15 H 4.917856 3.717291 5.559712 6.001238 0.000000 16 H 4.599602 4.922380 6.001238 5.559712 2.077275 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 1.750461 -1.470507 -0.003270 2 6 0 0.620404 -0.743722 -0.000198 3 6 0 0.620404 0.743722 0.000200 4 6 0 1.750461 1.470507 0.003270 5 1 0 -0.675040 -2.506131 0.004897 6 1 0 1.762440 -2.549932 -0.003571 7 6 0 -0.690589 -1.416213 0.002480 8 6 0 -0.690589 1.416213 -0.002480 9 1 0 1.762440 2.549932 0.003568 10 6 0 -1.848868 0.729093 -0.001671 11 6 0 -1.848868 -0.729093 0.001671 12 1 0 -0.675040 2.506131 -0.004898 13 1 0 -2.816154 1.228681 -0.003423 14 1 0 -2.816154 -1.228681 0.003422 15 1 0 2.740302 1.038621 0.005797 16 1 0 2.740301 -1.038622 -0.005800 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179571 2.3558075 1.3601065 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6670592793 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "H:\Computational 3\Real\Excercise 3\broken symettry xylene.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=898175. 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) = 0.872904812819E-01 A.U. after 10 cycles NFock= 9 Conv=0.44D-08 -V/T= 1.0035 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 -0.000001012 -0.000012392 -0.000000004 2 6 0.000003729 0.000011112 -0.000000250 3 6 0.000003690 -0.000011094 0.000000317 4 6 -0.000000999 0.000012387 0.000000372 5 1 0.000000276 0.000000344 -0.000000304 6 1 0.000000179 0.000002715 -0.000000194 7 6 -0.000006393 -0.000000181 0.000000512 8 6 -0.000006383 0.000000161 -0.000000638 9 1 0.000000180 -0.000002715 0.000000040 10 6 0.000005535 0.000002200 -0.000000507 11 6 0.000005541 -0.000002200 0.000000544 12 1 0.000000275 -0.000000338 0.000000279 13 1 -0.000001214 -0.000000087 -0.000000041 14 1 -0.000001217 0.000000090 0.000000039 15 1 -0.000001094 -0.000002022 -0.000000344 16 1 -0.000001092 0.000002020 0.000000178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012392 RMS 0.000003996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005761 RMS 0.000002036 Search for a local minimum. Step number 14 out of a maximum of 82 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 6 7 8 9 10 11 12 13 14 DE= -2.92D-08 DEPred=-1.35D-08 R= 2.17D+00 Trust test= 2.17D+00 RLast= 4.59D-02 DXMaxT set to 4.85D-01 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00002 0.01308 0.01494 0.01720 0.01793 Eigenvalues --- 0.01912 0.02046 0.02369 0.02445 0.02582 Eigenvalues --- 0.02602 0.02602 0.04096 0.11828 0.15850 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16052 Eigenvalues --- 0.16266 0.20593 0.22000 0.22512 0.24443 Eigenvalues --- 0.25000 0.29577 0.32779 0.33350 0.33386 Eigenvalues --- 0.34123 0.34221 0.34239 0.34410 0.34921 Eigenvalues --- 0.36011 0.37588 0.40521 0.52704 0.52906 Eigenvalues --- 0.56520 0.75856 Eigenvalue 1 is 1.71D-05 Eigenvector: D5 D6 D7 D8 D10 1 0.38439 0.35643 0.35637 0.32841 -0.25983 D19 D9 D20 D17 D12 1 -0.25981 -0.23877 -0.23874 -0.23262 -0.23259 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-5.58223079D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.33615 -0.42864 0.14036 -0.03848 -0.00939 Iteration 1 RMS(Cart)= 0.00259588 RMS(Int)= 0.00000217 Iteration 2 RMS(Cart)= 0.00000267 RMS(Int)= 0.00000156 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000156 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53903 -0.00001 0.00000 -0.00001 -0.00001 2.53902 R2 2.03994 0.00000 0.00001 0.00000 0.00002 2.03996 R3 2.04083 0.00000 -0.00001 0.00000 -0.00001 2.04082 R4 2.81086 0.00000 0.00000 0.00002 0.00002 2.81088 R5 2.78435 0.00000 0.00000 0.00000 0.00000 2.78436 R6 2.53903 -0.00001 0.00000 -0.00001 -0.00001 2.53902 R7 2.78435 0.00000 0.00000 0.00000 0.00000 2.78436 R8 2.03994 0.00000 0.00001 0.00000 0.00002 2.03996 R9 2.04083 0.00000 -0.00001 0.00000 -0.00001 2.04082 R10 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R11 2.54500 0.00000 0.00000 -0.00001 -0.00001 2.54499 R12 2.54500 0.00000 0.00000 -0.00001 -0.00001 2.54499 R13 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R14 2.75558 0.00000 -0.00001 0.00000 -0.00001 2.75557 R15 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R16 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 A1 2.15343 0.00000 -0.00002 0.00000 -0.00002 2.15341 A2 2.15864 0.00000 0.00002 0.00000 0.00003 2.15867 A3 1.97111 0.00000 0.00000 -0.00001 -0.00001 1.97111 A4 2.14233 -0.00001 -0.00001 -0.00002 -0.00003 2.14231 A5 2.09609 0.00001 0.00000 0.00002 0.00002 2.09612 A6 2.04476 0.00000 0.00001 0.00000 0.00000 2.04476 A7 2.14233 -0.00001 -0.00001 -0.00002 -0.00003 2.14231 A8 2.04476 0.00000 0.00001 0.00000 0.00000 2.04476 A9 2.09609 0.00001 0.00000 0.00002 0.00002 2.09612 A10 2.15343 0.00000 -0.00002 0.00000 -0.00002 2.15341 A11 2.15864 0.00000 0.00002 0.00000 0.00003 2.15867 A12 1.97111 0.00000 0.00000 -0.00001 -0.00001 1.97111 A13 2.03050 0.00000 0.00000 0.00000 0.00000 2.03050 A14 2.13220 0.00000 0.00000 -0.00001 -0.00001 2.13219 A15 2.12048 0.00000 -0.00001 0.00001 0.00000 2.12049 A16 2.13220 0.00000 0.00000 -0.00001 -0.00001 2.13219 A17 2.03050 0.00000 0.00000 0.00000 0.00000 2.03050 A18 2.12048 0.00000 -0.00001 0.00001 0.00000 2.12049 A19 2.10622 0.00000 0.00000 0.00001 0.00001 2.10623 A20 2.12942 0.00000 0.00000 0.00000 0.00000 2.12941 A21 2.04755 0.00000 0.00000 -0.00001 0.00000 2.04754 A22 2.10622 0.00000 0.00000 0.00001 0.00001 2.10623 A23 2.12942 0.00000 0.00000 0.00000 0.00000 2.12941 A24 2.04755 0.00000 0.00000 -0.00001 0.00000 2.04754 D1 3.14157 0.00000 0.00003 -0.00001 0.00001 3.14159 D2 -0.00040 0.00000 0.00034 -0.00002 0.00033 -0.00007 D3 -0.00014 0.00000 0.00013 -0.00001 0.00012 -0.00002 D4 3.14108 0.00000 0.00044 -0.00001 0.00043 3.14151 D5 -0.00509 0.00000 0.00433 -0.00017 0.00416 -0.00093 D6 3.13687 0.00000 0.00402 -0.00016 0.00387 3.14073 D7 3.13687 0.00000 0.00402 -0.00016 0.00386 3.14073 D8 -0.00436 0.00000 0.00372 -0.00015 0.00356 -0.00080 D9 0.00316 0.00000 -0.00269 0.00010 -0.00259 0.00057 D10 -3.13815 0.00000 -0.00293 0.00011 -0.00282 -3.14097 D11 -3.13879 0.00000 -0.00239 0.00009 -0.00229 -3.14108 D12 0.00309 0.00000 -0.00263 0.00011 -0.00252 0.00056 D13 3.14157 0.00000 0.00002 0.00000 0.00002 3.14159 D14 -0.00014 0.00000 0.00013 -0.00001 0.00011 -0.00003 D15 -0.00040 0.00000 0.00034 -0.00001 0.00033 -0.00007 D16 3.14108 0.00000 0.00045 -0.00003 0.00042 3.14150 D17 0.00309 0.00000 -0.00263 0.00011 -0.00252 0.00056 D18 -3.13878 0.00000 -0.00239 0.00009 -0.00230 -3.14108 D19 -3.13815 0.00000 -0.00293 0.00012 -0.00281 -3.14097 D20 0.00316 0.00000 -0.00269 0.00010 -0.00259 0.00058 D21 -0.00022 0.00000 0.00019 -0.00001 0.00018 -0.00004 D22 3.14134 0.00000 0.00023 -0.00002 0.00021 3.14155 D23 -3.14152 0.00000 -0.00007 0.00001 -0.00006 -3.14157 D24 0.00004 0.00000 -0.00002 -0.00001 -0.00003 0.00001 D25 -0.00022 0.00000 0.00019 0.00000 0.00018 -0.00003 D26 3.14134 0.00000 0.00023 -0.00002 0.00021 3.14155 D27 -3.14152 0.00000 -0.00007 0.00001 -0.00006 -3.14157 D28 0.00004 0.00000 -0.00002 -0.00001 -0.00003 0.00001 D29 -0.00132 0.00000 0.00112 -0.00005 0.00107 -0.00025 D30 3.14031 0.00000 0.00108 -0.00004 0.00105 3.14135 D31 3.14030 0.00000 0.00108 -0.00003 0.00105 3.14135 D32 -0.00125 0.00000 0.00104 -0.00002 0.00102 -0.00024 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.009052 0.001800 NO RMS Displacement 0.002596 0.001200 NO Predicted change in Energy=-1.500257D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.750511 1.470448 -0.006506 2 6 0 0.620429 0.743711 -0.003555 3 6 0 0.620413 -0.743724 0.003552 4 6 0 1.750480 -1.470485 0.006499 5 1 0 -0.675004 2.506116 -0.012993 6 1 0 1.762512 2.549869 -0.011664 7 6 0 -0.690559 1.416211 -0.007291 8 6 0 -0.690590 -1.416195 0.007289 9 1 0 1.762457 -2.549907 0.011651 10 6 0 -1.848853 -0.729062 0.003827 11 6 0 -1.848837 0.729103 -0.003827 12 1 0 -0.675058 -2.506101 0.012990 13 1 0 -2.816148 -1.228632 0.006563 14 1 0 -2.816121 1.228693 -0.006563 15 1 0 2.740322 -1.038622 0.003952 16 1 0 2.740344 1.038563 -0.003965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343593 0.000000 3 C 2.485917 1.487452 0.000000 4 C 2.940962 2.485917 1.343593 0.000000 5 H 2.637380 2.187306 3.498548 4.657972 0.000000 6 H 1.079501 2.136967 3.486026 4.020413 2.437909 7 C 2.441673 1.473418 2.526674 3.780460 1.090031 8 C 3.780459 2.526674 1.473418 2.441673 3.922395 9 H 4.020413 3.486026 2.136967 1.079501 5.612948 10 C 4.218219 2.875147 2.469309 3.674903 3.441596 11 C 3.674903 2.469309 2.875147 4.218219 2.129729 12 H 4.657972 3.498548 2.187306 2.637380 5.012284 13 H 5.304675 3.962360 3.470604 4.573028 4.305023 14 H 4.573028 3.470604 3.962360 5.304675 2.493238 15 H 2.697270 2.769606 2.140322 1.079954 4.922388 16 H 1.079954 2.140322 2.769606 2.697270 3.717310 6 7 8 9 10 6 H 0.000000 7 C 2.702362 0.000000 8 C 4.663447 2.832444 0.000000 9 H 5.099830 4.663447 2.702362 0.000000 10 C 4.877867 2.438025 1.346750 4.044390 0.000000 11 C 4.044390 1.346750 2.438025 4.877867 1.458185 12 H 5.612948 3.922395 1.090031 2.437909 2.129729 13 H 5.936458 3.393157 2.133818 4.765440 1.088686 14 H 4.765440 2.133818 3.393157 5.936458 2.183695 15 H 3.719359 4.218682 3.451627 1.800073 4.599604 16 H 1.800073 3.451627 4.218682 3.719359 4.917854 11 12 13 14 15 11 C 0.000000 12 H 3.441596 0.000000 13 H 2.183695 2.493238 0.000000 14 H 1.088686 4.305023 2.457360 0.000000 15 H 4.917855 3.717310 5.559718 6.001241 0.000000 16 H 4.599604 4.922388 6.001241 5.559718 2.077201 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 1.750473 -1.470481 -0.000597 2 6 0 0.620398 -0.743726 -0.000038 3 6 0 0.620398 0.743726 0.000036 4 6 0 1.750473 1.470481 0.000597 5 1 0 -0.675054 -2.506142 0.000892 6 1 0 1.762462 -2.549915 -0.000651 7 6 0 -0.690597 -1.416222 0.000452 8 6 0 -0.690597 1.416222 -0.000452 9 1 0 1.762462 2.549915 0.000656 10 6 0 -1.848868 0.729093 -0.000307 11 6 0 -1.848868 -0.729093 0.000307 12 1 0 -0.675054 2.506142 -0.000892 13 1 0 -2.816157 1.228680 -0.000630 14 1 0 -2.816157 -1.228680 0.000632 15 1 0 2.740311 1.038600 0.001058 16 1 0 2.740311 -1.038600 -0.001054 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179960 2.3557986 1.3601060 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6671425826 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "H:\Computational 3\Real\Excercise 3\broken symettry xylene.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=898175. 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) = 0.872904795408E-01 A.U. after 9 cycles NFock= 8 Conv=0.27D-08 -V/T= 1.0035 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 -0.000002334 0.000000376 -0.000000356 2 6 0.000000150 0.000003177 -0.000000224 3 6 0.000000130 -0.000003176 0.000000135 4 6 -0.000002336 -0.000000378 -0.000000158 5 1 0.000000666 0.000000284 -0.000000161 6 1 0.000000627 -0.000000492 0.000000097 7 6 -0.000000584 -0.000000061 0.000000300 8 6 -0.000000574 0.000000052 -0.000000113 9 1 0.000000627 0.000000496 0.000000118 10 6 0.000001415 0.000000152 -0.000000273 11 6 0.000001420 -0.000000151 0.000000215 12 1 0.000000666 -0.000000280 0.000000167 13 1 -0.000001157 -0.000000106 -0.000000083 14 1 -0.000001158 0.000000107 0.000000101 15 1 0.000001221 0.000000239 -0.000000007 16 1 0.000001221 -0.000000237 0.000000244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003177 RMS 0.000000967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002506 RMS 0.000000527 Search for a local minimum. Step number 15 out of a maximum of 82 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 6 7 8 9 10 11 12 13 14 15 DE= -1.74D-09 DEPred=-1.50D-09 R= 1.16D+00 Trust test= 1.16D+00 RLast= 1.08D-02 DXMaxT set to 4.85D-01 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00001 0.01308 0.01495 0.01721 0.01795 Eigenvalues --- 0.01912 0.02049 0.02369 0.02478 0.02593 Eigenvalues --- 0.02602 0.02607 0.04139 0.12544 0.15792 Eigenvalues --- 0.15935 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16264 0.21315 0.22000 0.22667 0.24443 Eigenvalues --- 0.25000 0.29442 0.32779 0.33232 0.33350 Eigenvalues --- 0.34158 0.34221 0.34239 0.34701 0.34911 Eigenvalues --- 0.36011 0.37509 0.40954 0.52704 0.52906 Eigenvalues --- 0.56725 0.76181 Eigenvalue 1 is 1.37D-05 Eigenvector: D5 D7 D6 D8 D19 1 0.38421 0.35649 0.35626 0.32853 -0.25977 D10 D20 D9 D12 D17 1 -0.25962 -0.23877 -0.23859 -0.23267 -0.23259 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-3.74616306D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.09448 -0.12519 0.01224 0.04778 -0.02931 Iteration 1 RMS(Cart)= 0.00005965 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R2 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R3 2.04082 0.00000 0.00000 0.00000 0.00001 2.04082 R4 2.81088 0.00000 0.00000 0.00001 0.00001 2.81089 R5 2.78436 0.00000 0.00000 0.00000 0.00000 2.78435 R6 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R7 2.78436 0.00000 0.00000 0.00000 0.00000 2.78435 R8 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R9 2.04082 0.00000 0.00000 0.00000 0.00001 2.04082 R10 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R11 2.54499 0.00000 0.00000 0.00000 0.00000 2.54499 R12 2.54499 0.00000 0.00000 0.00000 0.00000 2.54499 R13 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R14 2.75557 0.00000 0.00000 0.00000 0.00000 2.75557 R15 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R16 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 A1 2.15341 0.00000 0.00001 0.00000 0.00001 2.15342 A2 2.15867 0.00000 -0.00001 0.00000 0.00000 2.15866 A3 1.97111 0.00000 0.00000 0.00000 0.00000 1.97110 A4 2.14231 0.00000 0.00000 0.00000 0.00000 2.14231 A5 2.09612 0.00000 0.00000 0.00000 0.00000 2.09612 A6 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 A7 2.14231 0.00000 0.00000 0.00000 0.00000 2.14231 A8 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 A9 2.09612 0.00000 0.00000 0.00000 0.00000 2.09612 A10 2.15341 0.00000 0.00001 0.00000 0.00001 2.15342 A11 2.15867 0.00000 -0.00001 0.00000 0.00000 2.15866 A12 1.97111 0.00000 0.00000 0.00000 0.00000 1.97110 A13 2.03050 0.00000 0.00000 0.00000 0.00000 2.03050 A14 2.13219 0.00000 0.00000 0.00000 0.00000 2.13219 A15 2.12049 0.00000 0.00000 0.00000 0.00001 2.12049 A16 2.13219 0.00000 0.00000 0.00000 0.00000 2.13219 A17 2.03050 0.00000 0.00000 0.00000 0.00000 2.03050 A18 2.12049 0.00000 0.00000 0.00000 0.00001 2.12049 A19 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A20 2.12941 0.00000 0.00000 0.00000 0.00000 2.12942 A21 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 A22 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A23 2.12941 0.00000 0.00000 0.00000 0.00000 2.12942 A24 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.00007 0.00000 -0.00001 0.00000 -0.00001 -0.00008 D3 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00003 D4 3.14151 0.00000 -0.00002 0.00000 -0.00002 3.14149 D5 -0.00093 0.00000 -0.00013 0.00003 -0.00010 -0.00103 D6 3.14073 0.00000 -0.00012 0.00003 -0.00009 3.14064 D7 3.14073 0.00000 -0.00012 0.00003 -0.00009 3.14064 D8 -0.00080 0.00000 -0.00011 0.00003 -0.00008 -0.00088 D9 0.00057 0.00000 0.00008 -0.00002 0.00006 0.00064 D10 -3.14097 0.00000 0.00009 -0.00002 0.00007 -3.14090 D11 -3.14108 0.00000 0.00007 -0.00002 0.00005 -3.14103 D12 0.00056 0.00000 0.00008 -0.00002 0.00006 0.00062 D13 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D14 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D15 -0.00007 0.00000 -0.00001 0.00000 -0.00001 -0.00008 D16 3.14150 0.00000 -0.00002 0.00001 -0.00001 3.14149 D17 0.00056 0.00000 0.00008 -0.00002 0.00006 0.00062 D18 -3.14108 0.00000 0.00007 -0.00002 0.00005 -3.14103 D19 -3.14097 0.00000 0.00009 -0.00002 0.00006 -3.14090 D20 0.00058 0.00000 0.00008 -0.00002 0.00006 0.00064 D21 -0.00004 0.00000 -0.00001 0.00000 -0.00001 -0.00004 D22 3.14155 0.00000 -0.00001 0.00000 -0.00001 3.14154 D23 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14158 D24 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D25 -0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00004 D26 3.14155 0.00000 -0.00001 0.00000 -0.00001 3.14154 D27 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14158 D28 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D29 -0.00025 0.00000 -0.00003 0.00001 -0.00002 -0.00027 D30 3.14135 0.00000 -0.00003 0.00001 -0.00002 3.14133 D31 3.14135 0.00000 -0.00003 0.00001 -0.00002 3.14133 D32 -0.00024 0.00000 -0.00003 0.00001 -0.00002 -0.00025 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000217 0.001800 YES RMS Displacement 0.000060 0.001200 YES Predicted change in Energy=-3.350618D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3436 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0795 -DE/DX = 0.0 ! ! R3 R(1,16) 1.08 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4875 -DE/DX = 0.0 ! ! R5 R(2,7) 1.4734 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3436 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4734 -DE/DX = 0.0 ! ! R8 R(4,9) 1.0795 -DE/DX = 0.0 ! ! R9 R(4,15) 1.08 -DE/DX = 0.0 ! ! R10 R(5,7) 1.09 -DE/DX = 0.0 ! ! R11 R(7,11) 1.3468 -DE/DX = 0.0 ! ! R12 R(8,10) 1.3468 -DE/DX = 0.0 ! ! R13 R(8,12) 1.09 -DE/DX = 0.0 ! ! R14 R(10,11) 1.4582 -DE/DX = 0.0 ! ! R15 R(10,13) 1.0887 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0887 -DE/DX = 0.0 ! ! A1 A(2,1,6) 123.3815 -DE/DX = 0.0 ! ! A2 A(2,1,16) 123.6825 -DE/DX = 0.0 ! ! A3 A(6,1,16) 112.936 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.7452 -DE/DX = 0.0 ! ! A5 A(1,2,7) 120.0985 -DE/DX = 0.0 ! ! A6 A(3,2,7) 117.1563 -DE/DX = 0.0 ! ! A7 A(2,3,4) 122.7452 -DE/DX = 0.0 ! ! A8 A(2,3,8) 117.1563 -DE/DX = 0.0 ! ! A9 A(4,3,8) 120.0985 -DE/DX = 0.0 ! ! A10 A(3,4,9) 123.3815 -DE/DX = 0.0 ! ! A11 A(3,4,15) 123.6825 -DE/DX = 0.0 ! ! A12 A(9,4,15) 112.936 -DE/DX = 0.0 ! ! A13 A(2,7,5) 116.3392 -DE/DX = 0.0 ! ! A14 A(2,7,11) 122.1657 -DE/DX = 0.0 ! ! A15 A(5,7,11) 121.495 -DE/DX = 0.0 ! ! A16 A(3,8,10) 122.1657 -DE/DX = 0.0 ! ! A17 A(3,8,12) 116.3392 -DE/DX = 0.0 ! ! A18 A(10,8,12) 121.495 -DE/DX = 0.0 ! ! A19 A(8,10,11) 120.678 -DE/DX = 0.0 ! ! A20 A(8,10,13) 122.0065 -DE/DX = 0.0 ! ! A21 A(11,10,13) 117.3155 -DE/DX = 0.0 ! ! A22 A(7,11,10) 120.678 -DE/DX = 0.0 ! ! A23 A(7,11,14) 122.0065 -DE/DX = 0.0 ! ! A24 A(10,11,14) 117.3155 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 179.9996 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) -0.0041 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -0.0013 -DE/DX = 0.0 ! ! D4 D(16,1,2,7) 179.995 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -0.0531 -DE/DX = 0.0 ! ! D6 D(1,2,3,8) 179.9507 -DE/DX = 0.0 ! ! D7 D(7,2,3,4) 179.9505 -DE/DX = 0.0 ! ! D8 D(7,2,3,8) -0.0457 -DE/DX = 0.0 ! ! D9 D(1,2,7,5) 0.0328 -DE/DX = 0.0 ! ! D10 D(1,2,7,11) -179.9642 -DE/DX = 0.0 ! ! D11 D(3,2,7,5) -179.9706 -DE/DX = 0.0 ! ! D12 D(3,2,7,11) 0.0323 -DE/DX = 0.0 ! ! D13 D(2,3,4,9) 179.9999 -DE/DX = 0.0 ! ! D14 D(2,3,4,15) -0.0014 -DE/DX = 0.0 ! ! D15 D(8,3,4,9) -0.0039 -DE/DX = 0.0 ! ! D16 D(8,3,4,15) 179.9947 -DE/DX = 0.0 ! ! D17 D(2,3,8,10) 0.0322 -DE/DX = 0.0 ! ! D18 D(2,3,8,12) -179.9707 -DE/DX = 0.0 ! ! D19 D(4,3,8,10) -179.9641 -DE/DX = 0.0 ! ! D20 D(4,3,8,12) 0.033 -DE/DX = 0.0 ! ! D21 D(2,7,11,10) -0.0021 -DE/DX = 0.0 ! ! D22 D(2,7,11,14) 179.9976 -DE/DX = 0.0 ! ! D23 D(5,7,11,10) -179.999 -DE/DX = 0.0 ! ! D24 D(5,7,11,14) 0.0007 -DE/DX = 0.0 ! ! D25 D(3,8,10,11) -0.002 -DE/DX = 0.0 ! ! D26 D(3,8,10,13) 179.9976 -DE/DX = 0.0 ! ! D27 D(12,8,10,11) -179.9989 -DE/DX = 0.0 ! ! D28 D(12,8,10,13) 0.0007 -DE/DX = 0.0 ! ! D29 D(8,10,11,7) -0.0142 -DE/DX = 0.0 ! ! D30 D(8,10,11,14) 179.9861 -DE/DX = 0.0 ! ! D31 D(13,10,11,7) 179.9862 -DE/DX = 0.0 ! ! D32 D(13,10,11,14) -0.0135 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.750511 1.470448 -0.006506 2 6 0 0.620429 0.743711 -0.003555 3 6 0 0.620413 -0.743724 0.003552 4 6 0 1.750480 -1.470485 0.006499 5 1 0 -0.675004 2.506116 -0.012993 6 1 0 1.762512 2.549869 -0.011664 7 6 0 -0.690559 1.416211 -0.007291 8 6 0 -0.690590 -1.416195 0.007289 9 1 0 1.762457 -2.549907 0.011651 10 6 0 -1.848853 -0.729062 0.003827 11 6 0 -1.848837 0.729103 -0.003827 12 1 0 -0.675058 -2.506101 0.012990 13 1 0 -2.816148 -1.228632 0.006563 14 1 0 -2.816121 1.228693 -0.006563 15 1 0 2.740322 -1.038622 0.003952 16 1 0 2.740344 1.038563 -0.003965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343593 0.000000 3 C 2.485917 1.487452 0.000000 4 C 2.940962 2.485917 1.343593 0.000000 5 H 2.637380 2.187306 3.498548 4.657972 0.000000 6 H 1.079501 2.136967 3.486026 4.020413 2.437909 7 C 2.441673 1.473418 2.526674 3.780460 1.090031 8 C 3.780459 2.526674 1.473418 2.441673 3.922395 9 H 4.020413 3.486026 2.136967 1.079501 5.612948 10 C 4.218219 2.875147 2.469309 3.674903 3.441596 11 C 3.674903 2.469309 2.875147 4.218219 2.129729 12 H 4.657972 3.498548 2.187306 2.637380 5.012284 13 H 5.304675 3.962360 3.470604 4.573028 4.305023 14 H 4.573028 3.470604 3.962360 5.304675 2.493238 15 H 2.697270 2.769606 2.140322 1.079954 4.922388 16 H 1.079954 2.140322 2.769606 2.697270 3.717310 6 7 8 9 10 6 H 0.000000 7 C 2.702362 0.000000 8 C 4.663447 2.832444 0.000000 9 H 5.099830 4.663447 2.702362 0.000000 10 C 4.877867 2.438025 1.346750 4.044390 0.000000 11 C 4.044390 1.346750 2.438025 4.877867 1.458185 12 H 5.612948 3.922395 1.090031 2.437909 2.129729 13 H 5.936458 3.393157 2.133818 4.765440 1.088686 14 H 4.765440 2.133818 3.393157 5.936458 2.183695 15 H 3.719359 4.218682 3.451627 1.800073 4.599604 16 H 1.800073 3.451627 4.218682 3.719359 4.917854 11 12 13 14 15 11 C 0.000000 12 H 3.441596 0.000000 13 H 2.183695 2.493238 0.000000 14 H 1.088686 4.305023 2.457360 0.000000 15 H 4.917855 3.717310 5.559718 6.001241 0.000000 16 H 4.599604 4.922388 6.001241 5.559718 2.077201 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 1.750473 -1.470481 -0.000597 2 6 0 0.620398 -0.743726 -0.000038 3 6 0 0.620398 0.743726 0.000036 4 6 0 1.750473 1.470481 0.000597 5 1 0 -0.675054 -2.506142 0.000892 6 1 0 1.762462 -2.549915 -0.000651 7 6 0 -0.690597 -1.416222 0.000452 8 6 0 -0.690597 1.416222 -0.000452 9 1 0 1.762462 2.549915 0.000656 10 6 0 -1.848868 0.729093 -0.000307 11 6 0 -1.848868 -0.729093 0.000307 12 1 0 -0.675054 2.506142 -0.000892 13 1 0 -2.816157 1.228680 -0.000630 14 1 0 -2.816157 -1.228680 0.000632 15 1 0 2.740311 1.038600 0.001058 16 1 0 2.740311 -1.038600 -0.001054 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179960 2.3557986 1.3601060 ********************************************************************** 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) (A) (A) (A) Virtual (A) (A) (A) (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 -- -1.08633 -1.00942 -0.98690 -0.89955 -0.83294 Alpha occ. eigenvalues -- -0.76413 -0.71657 -0.62562 -0.60220 -0.58933 Alpha occ. eigenvalues -- -0.52462 -0.52046 -0.50334 -0.48949 -0.48381 Alpha occ. eigenvalues -- -0.44508 -0.42334 -0.39635 -0.39492 -0.31570 Alpha virt. eigenvalues -- -0.02502 0.04200 0.04229 0.09830 0.14375 Alpha virt. eigenvalues -- 0.14644 0.15761 0.17105 0.19248 0.20048 Alpha virt. eigenvalues -- 0.20136 0.21488 0.21791 0.22057 0.22227 Alpha virt. eigenvalues -- 0.22520 0.22715 0.23028 0.23122 0.24284 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08633 -1.00942 -0.98690 -0.89955 -0.83294 1 1 C 1S 0.18954 -0.33457 0.30695 0.34885 0.29555 2 1PX -0.08808 0.06596 -0.11074 -0.03694 0.10976 3 1PY 0.06204 -0.08584 0.00853 0.00932 -0.00963 4 1PZ 0.00004 -0.00005 0.00005 0.00001 -0.00004 5 2 C 1S 0.39200 -0.30080 0.30430 0.14478 -0.16613 6 1PX -0.05117 -0.18270 -0.00277 0.16519 0.24532 7 1PY 0.04422 -0.01645 -0.20405 -0.09606 -0.06975 8 1PZ 0.00001 0.00005 -0.00002 -0.00010 -0.00008 9 3 C 1S 0.39200 -0.30080 -0.30430 -0.14478 -0.16613 10 1PX -0.05117 -0.18270 0.00277 -0.16519 0.24532 11 1PY -0.04422 0.01645 -0.20405 -0.09606 0.06975 12 1PZ -0.00001 -0.00005 -0.00002 -0.00010 0.00008 13 4 C 1S 0.18954 -0.33457 -0.30695 -0.34885 0.29555 14 1PX -0.08808 0.06596 0.11074 0.03694 0.10976 15 1PY -0.06204 0.08584 0.00853 0.00932 0.00963 16 1PZ -0.00004 0.00005 0.00005 0.00001 0.00004 17 5 H 1S 0.10973 0.03187 0.17483 -0.11643 -0.08729 18 6 H 1S 0.06310 -0.11399 0.13960 0.15522 0.14323 19 7 C 1S 0.35014 0.13724 0.37812 -0.28293 -0.21153 20 1PX 0.00345 -0.17978 0.03911 0.19295 -0.15748 21 1PY 0.11790 0.05534 0.00093 -0.01403 -0.01200 22 1PZ -0.00005 0.00000 -0.00003 -0.00004 0.00001 23 8 C 1S 0.35014 0.13724 -0.37812 0.28293 -0.21153 24 1PX 0.00345 -0.17978 -0.03911 -0.19295 -0.15748 25 1PY -0.11790 -0.05534 0.00093 -0.01403 0.01200 26 1PZ 0.00005 0.00000 -0.00003 -0.00004 -0.00001 27 9 H 1S 0.06310 -0.11399 -0.13960 -0.15522 0.14323 28 10 C 1S 0.33428 0.36962 -0.17345 0.28918 0.28444 29 1PX 0.11561 0.02840 -0.08439 0.07219 -0.19075 30 1PY -0.04673 -0.06062 -0.11961 0.18980 -0.12393 31 1PZ 0.00003 0.00003 0.00003 -0.00007 0.00004 32 11 C 1S 0.33428 0.36962 0.17345 -0.28918 0.28444 33 1PX 0.11561 0.02840 0.08439 -0.07219 -0.19075 34 1PY 0.04673 0.06062 -0.11961 0.18980 0.12393 35 1PZ -0.00003 -0.00003 0.00003 -0.00007 -0.00004 36 12 H 1S 0.10973 0.03187 -0.17483 0.11643 -0.08729 37 13 H 1S 0.09871 0.14314 -0.06984 0.14223 0.19345 38 14 H 1S 0.09871 0.14314 0.06984 -0.14223 0.19345 39 15 H 1S 0.06830 -0.14965 -0.09082 -0.13843 0.19991 40 16 H 1S 0.06830 -0.14965 0.09082 0.13843 0.19991 6 7 8 9 10 O O O O O Eigenvalues -- -0.76413 -0.71657 -0.62562 -0.60220 -0.58933 1 1 C 1S -0.17155 -0.25638 0.08905 -0.03321 0.03288 2 1PX -0.05834 -0.21607 0.26024 0.18566 0.26359 3 1PY 0.17950 0.06772 -0.09439 0.29041 -0.24923 4 1PZ 0.00003 0.00013 -0.00015 -0.00004 -0.00008 5 2 C 1S 0.22572 0.19670 -0.09983 -0.02533 -0.21254 6 1PX 0.03482 -0.16371 -0.13656 0.17009 -0.14839 7 1PY 0.30888 -0.11170 0.08514 0.25906 0.08052 8 1PZ 0.00000 0.00013 0.00000 -0.00001 0.00019 9 3 C 1S 0.22572 -0.19670 -0.09983 -0.02533 0.21254 10 1PX 0.03482 0.16371 -0.13656 0.17009 0.14839 11 1PY -0.30888 -0.11170 -0.08514 -0.25906 0.08052 12 1PZ 0.00000 0.00013 0.00000 0.00001 0.00019 13 4 C 1S -0.17155 0.25638 0.08905 -0.03321 -0.03288 14 1PX -0.05834 0.21607 0.26024 0.18566 -0.26359 15 1PY -0.17950 0.06772 0.09439 -0.29041 -0.24923 16 1PZ -0.00003 0.00013 0.00015 0.00004 -0.00008 17 5 H 1S -0.25025 0.07866 -0.18662 0.09022 0.24463 18 6 H 1S -0.18708 -0.16678 0.10404 -0.19947 0.19282 19 7 C 1S -0.27468 0.14275 -0.00849 0.07179 0.17402 20 1PX 0.03763 0.28508 -0.06669 -0.28397 0.02425 21 1PY 0.20850 -0.01812 0.28320 -0.09945 -0.21997 22 1PZ -0.00006 -0.00002 -0.00009 0.00013 0.00015 23 8 C 1S -0.27468 -0.14275 -0.00849 0.07179 -0.17402 24 1PX 0.03763 -0.28508 -0.06669 -0.28397 -0.02425 25 1PY -0.20850 -0.01812 -0.28320 0.09945 -0.21997 26 1PZ 0.00006 -0.00002 0.00009 -0.00013 0.00015 27 9 H 1S -0.18708 0.16678 0.10404 -0.19947 -0.19282 28 10 C 1S 0.09115 0.23902 -0.02955 -0.02954 0.18601 29 1PX -0.10723 -0.08586 0.35387 0.11229 -0.14405 30 1PY -0.20440 0.14436 -0.13955 0.30650 0.08102 31 1PZ 0.00007 -0.00008 0.00008 -0.00014 -0.00002 32 11 C 1S 0.09115 -0.23902 -0.02955 -0.02954 -0.18601 33 1PX -0.10723 0.08586 0.35387 0.11229 0.14405 34 1PY 0.20440 0.14436 0.13955 -0.30650 0.08102 35 1PZ -0.00007 -0.00008 -0.00008 0.00014 -0.00002 36 12 H 1S -0.25025 -0.07866 -0.18662 0.09022 -0.24463 37 13 H 1S 0.04313 0.19636 -0.26435 0.01026 0.20805 38 14 H 1S 0.04313 -0.19636 -0.26435 0.01026 -0.20805 39 15 H 1S -0.07727 0.21247 0.18370 0.17962 -0.11030 40 16 H 1S -0.07727 -0.21247 0.18370 0.17962 0.11030 11 12 13 14 15 O O O O O Eigenvalues -- -0.52462 -0.52046 -0.50334 -0.48949 -0.48381 1 1 C 1S 0.02313 -0.02342 0.03965 0.00008 0.02882 2 1PX 0.14706 0.33692 0.17546 0.00049 -0.13742 3 1PY -0.02949 -0.12029 0.45639 0.00060 -0.29349 4 1PZ -0.00014 -0.00017 -0.00041 0.26511 0.00001 5 2 C 1S 0.04423 0.05556 0.00972 0.00011 0.06538 6 1PX -0.17412 -0.31506 0.15116 0.00017 0.01677 7 1PY 0.01938 0.23685 0.04274 0.00002 0.17649 8 1PZ -0.00004 0.00014 -0.00060 0.41189 -0.00005 9 3 C 1S -0.04423 0.05556 -0.00972 -0.00011 0.06538 10 1PX 0.17412 -0.31506 -0.15116 -0.00017 0.01677 11 1PY 0.01938 -0.23685 0.04274 0.00002 -0.17649 12 1PZ -0.00004 -0.00013 -0.00060 0.41189 0.00005 13 4 C 1S -0.02313 -0.02342 -0.03965 -0.00008 0.02882 14 1PX -0.14706 0.33692 -0.17546 -0.00049 -0.13742 15 1PY -0.02949 0.12029 0.45639 0.00060 0.29349 16 1PZ -0.00014 0.00017 -0.00041 0.26511 -0.00001 17 5 H 1S -0.29602 0.06035 0.10468 -0.00003 -0.16438 18 6 H 1S 0.02595 0.08294 -0.30747 -0.00041 0.23307 19 7 C 1S 0.06601 0.02590 0.07047 0.00006 -0.07025 20 1PX -0.03296 0.20803 -0.10469 0.00008 -0.19900 21 1PY 0.45477 -0.05472 -0.10561 0.00020 0.16508 22 1PZ -0.00026 0.00006 -0.00032 0.36468 -0.00005 23 8 C 1S -0.06601 0.02590 -0.07047 -0.00006 -0.07025 24 1PX 0.03296 0.20803 0.10469 -0.00008 -0.19900 25 1PY 0.45477 0.05472 -0.10561 0.00020 -0.16508 26 1PZ -0.00026 -0.00006 -0.00032 0.36468 0.00005 27 9 H 1S -0.02595 0.08294 0.30747 0.00041 0.23307 28 10 C 1S -0.02979 -0.05117 0.06319 0.00000 -0.01585 29 1PX -0.30936 -0.28029 -0.13709 -0.00009 0.01295 30 1PY 0.02599 0.07377 0.01608 0.00015 0.39485 31 1PZ -0.00015 -0.00007 -0.00038 0.35648 -0.00016 32 11 C 1S 0.02979 -0.05117 -0.06319 0.00000 -0.01585 33 1PX 0.30936 -0.28029 0.13709 0.00009 0.01295 34 1PY 0.02599 -0.07377 0.01608 0.00015 -0.39485 35 1PZ -0.00015 0.00008 -0.00038 0.35648 0.00016 36 12 H 1S 0.29602 0.06035 -0.10468 0.00003 -0.16438 37 13 H 1S 0.19271 0.18435 0.13433 0.00003 0.12224 38 14 H 1S -0.19271 0.18435 -0.13433 -0.00003 0.12224 39 15 H 1S -0.09669 0.18693 -0.24680 -0.00043 -0.18451 40 16 H 1S 0.09669 0.18693 0.24680 0.00043 -0.18451 16 17 18 19 20 O O O O O Eigenvalues -- -0.44508 -0.42334 -0.39635 -0.39492 -0.31570 1 1 C 1S -0.03691 -0.02482 -0.00003 0.00002 -0.00003 2 1PX 0.30504 -0.02256 -0.00016 0.00014 0.00025 3 1PY 0.06928 -0.20295 -0.00006 0.00006 -0.00006 4 1PZ -0.00029 0.00022 -0.34864 0.35259 0.45571 5 2 C 1S 0.06393 0.02316 0.00000 -0.00002 0.00002 6 1PX -0.29204 0.12196 -0.00021 0.00006 0.00007 7 1PY -0.01289 0.37176 0.00002 -0.00029 0.00003 8 1PZ -0.00003 0.00022 -0.36022 0.34969 0.23239 9 3 C 1S -0.06393 0.02316 0.00000 -0.00002 0.00002 10 1PX 0.29204 0.12196 0.00021 0.00006 0.00007 11 1PY -0.01289 -0.37176 0.00002 0.00029 -0.00002 12 1PZ -0.00003 -0.00022 -0.36022 -0.34969 -0.23239 13 4 C 1S 0.03691 -0.02482 0.00003 0.00002 -0.00003 14 1PX -0.30504 -0.02256 0.00016 0.00015 0.00025 15 1PY 0.06928 0.20295 -0.00006 -0.00006 0.00006 16 1PZ -0.00029 -0.00022 -0.34864 -0.35259 -0.45571 17 5 H 1S -0.02508 0.24152 0.00001 -0.00019 -0.00003 18 6 H 1S -0.07535 0.16740 0.00004 -0.00007 0.00002 19 7 C 1S 0.02342 -0.02986 0.00004 0.00003 0.00001 20 1PX 0.34208 -0.11533 0.00010 0.00015 -0.00004 21 1PY 0.04999 -0.29128 0.00011 0.00040 -0.00011 22 1PZ -0.00029 0.00042 0.22556 0.43020 -0.36637 23 8 C 1S -0.02342 -0.02986 -0.00004 0.00003 0.00001 24 1PX -0.34208 -0.11533 -0.00010 0.00015 -0.00004 25 1PY 0.04999 0.29128 0.00011 -0.00040 0.00011 26 1PZ -0.00029 -0.00042 0.22556 -0.43020 0.36637 27 9 H 1S 0.07535 0.16740 -0.00004 -0.00007 0.00002 28 10 C 1S -0.02577 0.01979 0.00002 0.00001 0.00000 29 1PX 0.29237 0.06094 -0.00001 0.00002 -0.00002 30 1PY 0.00807 -0.28096 0.00020 0.00007 0.00015 31 1PZ -0.00022 -0.00003 0.44476 -0.26139 0.32264 32 11 C 1S 0.02577 0.01979 -0.00002 0.00001 0.00000 33 1PX -0.29237 0.06094 0.00001 0.00002 -0.00002 34 1PY 0.00807 0.28096 0.00020 -0.00007 -0.00015 35 1PZ -0.00022 0.00003 0.44476 0.26139 -0.32264 36 12 H 1S 0.02508 0.24152 -0.00001 -0.00019 -0.00003 37 13 H 1S -0.23253 -0.14932 -0.00002 0.00009 -0.00001 38 14 H 1S 0.23253 -0.14932 0.00002 0.00009 -0.00001 39 15 H 1S -0.21116 -0.11551 0.00002 0.00004 0.00000 40 16 H 1S 0.21116 -0.11551 -0.00002 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0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.84926 37 13 H 1S 0.00000 0.85387 38 14 H 1S 0.00000 0.00000 0.85387 39 15 H 1S 0.00000 0.00000 0.00000 0.84180 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.84180 Gross orbital populations: 1 1 1 C 1S 1.12373 2 1PX 1.07583 3 1PY 1.11880 4 1PZ 1.04766 5 2 C 1S 1.08953 6 1PX 0.94794 7 1PY 0.94900 8 1PZ 0.95141 9 3 C 1S 1.08953 10 1PX 0.94794 11 1PY 0.94900 12 1PZ 0.95141 13 4 C 1S 1.12373 14 1PX 1.07583 15 1PY 1.11880 16 1PZ 1.04766 17 5 H 1S 0.84926 18 6 H 1S 0.84360 19 7 C 1S 1.11381 20 1PX 0.97901 21 1PY 1.07028 22 1PZ 1.00633 23 8 C 1S 1.11381 24 1PX 0.97901 25 1PY 1.07028 26 1PZ 1.00633 27 9 H 1S 0.84360 28 10 C 1S 1.10713 29 1PX 1.04554 30 1PY 0.99087 31 1PZ 0.99460 32 11 C 1S 1.10713 33 1PX 1.04554 34 1PY 0.99087 35 1PZ 0.99460 36 12 H 1S 0.84926 37 13 H 1S 0.85387 38 14 H 1S 0.85387 39 15 H 1S 0.84180 40 16 H 1S 0.84180 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.366008 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.937888 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937888 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.366008 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.849265 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843597 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.169427 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169427 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.843597 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.138147 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.138147 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849265 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 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 0.853872 0.000000 0.000000 0.000000 14 H 0.000000 0.853872 0.000000 0.000000 15 H 0.000000 0.000000 0.841795 0.000000 16 H 0.000000 0.000000 0.000000 0.841795 Mulliken charges: 1 1 C -0.366008 2 C 0.062112 3 C 0.062112 4 C -0.366008 5 H 0.150735 6 H 0.156403 7 C -0.169427 8 C -0.169427 9 H 0.156403 10 C -0.138147 11 C -0.138147 12 H 0.150735 13 H 0.146128 14 H 0.146128 15 H 0.158205 16 H 0.158205 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.051401 2 C 0.062112 3 C 0.062112 4 C -0.051401 7 C -0.018692 8 C -0.018692 10 C 0.007981 11 C 0.007981 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2468 Y= 0.0000 Z= 0.0000 Tot= 0.2468 N-N= 1.866671425826D+02 E-N=-3.231312828741D+02 KE=-2.480824312155D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.086328 -1.081330 2 O -1.009419 -1.000129 3 O -0.986899 -0.982691 4 O -0.899553 -0.888582 5 O -0.832936 -0.832211 6 O -0.764128 -0.752325 7 O -0.716567 -0.712474 8 O -0.625624 -0.604290 9 O -0.602198 -0.556585 10 O -0.589330 -0.589827 11 O -0.524621 -0.505931 12 O -0.520458 -0.476455 13 O -0.503337 -0.506244 14 O -0.489488 -0.472686 15 O -0.483806 -0.468014 16 O -0.445084 -0.422618 17 O -0.423343 -0.419223 18 O -0.396355 -0.399900 19 O -0.394915 -0.395011 20 O -0.315701 -0.337596 21 V -0.025022 -0.291016 22 V 0.041999 -0.252206 23 V 0.042292 -0.247879 24 V 0.098302 -0.215644 25 V 0.143747 -0.196676 26 V 0.146435 -0.192306 27 V 0.157607 -0.207696 28 V 0.171052 -0.177256 29 V 0.192485 -0.180380 30 V 0.200485 -0.188857 31 V 0.201358 -0.206630 32 V 0.214877 -0.188860 33 V 0.217908 -0.200721 34 V 0.220573 -0.217470 35 V 0.222265 -0.214184 36 V 0.225200 -0.215841 37 V 0.227154 -0.182117 38 V 0.230282 -0.198174 39 V 0.231216 -0.221335 40 V 0.242844 -0.220054 Total kinetic energy from orbitals=-2.480824312155D+01 1|1| IMPERIAL COLLEGE-CHWS-288|FOpt|RPM6|ZDO|C8H8|SSS14|01-Feb-2018|0| |# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfp rint||Title Card Required||0,1|C,1.7505114941,1.4704478218,-0.00650560 1|C,0.6204288517,0.7437113137,-0.0035547048|C,0.6204128403,-0.74372404 92,0.0035521187|C,1.7504797955,-1.4704849641,0.0064986578|H,-0.6750039 122,2.5061160436,-0.0129927849|H,1.76251178,2.5498694695,-0.0116635021 |C,-0.6905592017,1.416210841,-0.0072908535|C,-0.6905897511,-1.41619525 48,0.0072887763|H,1.7624567789,-2.5499069008,0.0116514104|C,-1.8488527 454,-0.7290623015,0.0038266817|C,-1.8488370247,0.7291028846,-0.0038270 761|H,-0.6750579919,-2.5061008065,0.012989995|H,-2.8161479557,-1.22863 16264,0.0065630295|H,-2.8161214577,1.2286930655,-0.006563118|H,2.74032 20602,-1.0386220268,0.0039520483|H,2.7403444397,1.0385634904,-0.003965 0774||Version=EM64W-G09RevD.01|State=1-A|HF=0.0872905|RMSD=2.653e-009| RMSF=9.667e-007|Dipole=-0.0971178,0.000001,-0.0000035|PG=C01 [X(C8H8)] ||@ A FOOL CAN ASK MORE QUESTIONS THAN A WISE MAN CAN ANSWER. Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 01 18:34:51 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: "H:\Computational 3\Real\Excercise 3\broken symettry xylene.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.7505114941,1.4704478218,-0.006505601 C,0,0.6204288517,0.7437113137,-0.0035547048 C,0,0.6204128403,-0.7437240492,0.0035521187 C,0,1.7504797955,-1.4704849641,0.0064986578 H,0,-0.6750039122,2.5061160436,-0.0129927849 H,0,1.76251178,2.5498694695,-0.0116635021 C,0,-0.6905592017,1.416210841,-0.0072908535 C,0,-0.6905897511,-1.4161952548,0.0072887763 H,0,1.7624567789,-2.5499069008,0.0116514104 C,0,-1.8488527454,-0.7290623015,0.0038266817 C,0,-1.8488370247,0.7291028846,-0.0038270761 H,0,-0.6750579919,-2.5061008065,0.012989995 H,0,-2.8161479557,-1.2286316264,0.0065630295 H,0,-2.8161214577,1.2286930655,-0.006563118 H,0,2.7403220602,-1.0386220268,0.0039520483 H,0,2.7403444397,1.0385634904,-0.0039650774 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3436 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.0795 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.08 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4875 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.4734 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3436 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.4734 calculate D2E/DX2 analytically ! ! R8 R(4,9) 1.0795 calculate D2E/DX2 analytically ! ! R9 R(4,15) 1.08 calculate D2E/DX2 analytically ! ! R10 R(5,7) 1.09 calculate D2E/DX2 analytically ! ! R11 R(7,11) 1.3468 calculate D2E/DX2 analytically ! ! R12 R(8,10) 1.3468 calculate D2E/DX2 analytically ! ! R13 R(8,12) 1.09 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.4582 calculate D2E/DX2 analytically ! ! R15 R(10,13) 1.0887 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0887 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 123.3815 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 123.6825 calculate D2E/DX2 analytically ! ! A3 A(6,1,16) 112.936 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 122.7452 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 120.0985 calculate D2E/DX2 analytically ! ! A6 A(3,2,7) 117.1563 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 122.7452 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 117.1563 calculate D2E/DX2 analytically ! ! A9 A(4,3,8) 120.0985 calculate D2E/DX2 analytically ! ! A10 A(3,4,9) 123.3815 calculate D2E/DX2 analytically ! ! A11 A(3,4,15) 123.6825 calculate D2E/DX2 analytically ! ! A12 A(9,4,15) 112.936 calculate D2E/DX2 analytically ! ! A13 A(2,7,5) 116.3392 calculate D2E/DX2 analytically ! ! A14 A(2,7,11) 122.1657 calculate D2E/DX2 analytically ! ! A15 A(5,7,11) 121.495 calculate D2E/DX2 analytically ! ! A16 A(3,8,10) 122.1657 calculate D2E/DX2 analytically ! ! A17 A(3,8,12) 116.3392 calculate D2E/DX2 analytically ! ! A18 A(10,8,12) 121.495 calculate D2E/DX2 analytically ! ! A19 A(8,10,11) 120.678 calculate D2E/DX2 analytically ! ! A20 A(8,10,13) 122.0065 calculate D2E/DX2 analytically ! ! A21 A(11,10,13) 117.3155 calculate D2E/DX2 analytically ! ! A22 A(7,11,10) 120.678 calculate D2E/DX2 analytically ! ! A23 A(7,11,14) 122.0065 calculate D2E/DX2 analytically ! ! A24 A(10,11,14) 117.3155 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 179.9996 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) -0.0041 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,3) -0.0013 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,7) 179.995 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) -0.0531 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,8) 179.9507 calculate D2E/DX2 analytically ! ! D7 D(7,2,3,4) 179.9505 calculate D2E/DX2 analytically ! ! D8 D(7,2,3,8) -0.0457 calculate D2E/DX2 analytically ! ! D9 D(1,2,7,5) 0.0328 calculate D2E/DX2 analytically ! ! D10 D(1,2,7,11) -179.9642 calculate D2E/DX2 analytically ! ! D11 D(3,2,7,5) -179.9706 calculate D2E/DX2 analytically ! ! D12 D(3,2,7,11) 0.0323 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,9) 179.9999 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,15) -0.0014 calculate D2E/DX2 analytically ! ! D15 D(8,3,4,9) -0.0039 calculate D2E/DX2 analytically ! ! D16 D(8,3,4,15) 179.9947 calculate D2E/DX2 analytically ! ! D17 D(2,3,8,10) 0.0322 calculate D2E/DX2 analytically ! ! D18 D(2,3,8,12) -179.9707 calculate D2E/DX2 analytically ! ! D19 D(4,3,8,10) -179.9641 calculate D2E/DX2 analytically ! ! D20 D(4,3,8,12) 0.033 calculate D2E/DX2 analytically ! ! D21 D(2,7,11,10) -0.0021 calculate D2E/DX2 analytically ! ! D22 D(2,7,11,14) 179.9976 calculate D2E/DX2 analytically ! ! D23 D(5,7,11,10) -179.999 calculate D2E/DX2 analytically ! ! D24 D(5,7,11,14) 0.0007 calculate D2E/DX2 analytically ! ! D25 D(3,8,10,11) -0.002 calculate D2E/DX2 analytically ! ! D26 D(3,8,10,13) 179.9976 calculate D2E/DX2 analytically ! ! D27 D(12,8,10,11) -179.9989 calculate D2E/DX2 analytically ! ! D28 D(12,8,10,13) 0.0007 calculate D2E/DX2 analytically ! ! D29 D(8,10,11,7) -0.0142 calculate D2E/DX2 analytically ! ! D30 D(8,10,11,14) 179.9861 calculate D2E/DX2 analytically ! ! D31 D(13,10,11,7) 179.9862 calculate D2E/DX2 analytically ! ! D32 D(13,10,11,14) -0.0135 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 1.750511 1.470448 -0.006506 2 6 0 0.620429 0.743711 -0.003555 3 6 0 0.620413 -0.743724 0.003552 4 6 0 1.750480 -1.470485 0.006499 5 1 0 -0.675004 2.506116 -0.012993 6 1 0 1.762512 2.549869 -0.011664 7 6 0 -0.690559 1.416211 -0.007291 8 6 0 -0.690590 -1.416195 0.007289 9 1 0 1.762457 -2.549907 0.011651 10 6 0 -1.848853 -0.729062 0.003827 11 6 0 -1.848837 0.729103 -0.003827 12 1 0 -0.675058 -2.506101 0.012990 13 1 0 -2.816148 -1.228632 0.006563 14 1 0 -2.816121 1.228693 -0.006563 15 1 0 2.740322 -1.038622 0.003952 16 1 0 2.740344 1.038563 -0.003965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343593 0.000000 3 C 2.485917 1.487452 0.000000 4 C 2.940962 2.485917 1.343593 0.000000 5 H 2.637380 2.187306 3.498548 4.657972 0.000000 6 H 1.079501 2.136967 3.486026 4.020413 2.437909 7 C 2.441673 1.473418 2.526674 3.780460 1.090031 8 C 3.780459 2.526674 1.473418 2.441673 3.922395 9 H 4.020413 3.486026 2.136967 1.079501 5.612948 10 C 4.218219 2.875147 2.469309 3.674903 3.441596 11 C 3.674903 2.469309 2.875147 4.218219 2.129729 12 H 4.657972 3.498548 2.187306 2.637380 5.012284 13 H 5.304675 3.962360 3.470604 4.573028 4.305023 14 H 4.573028 3.470604 3.962360 5.304675 2.493238 15 H 2.697270 2.769606 2.140322 1.079954 4.922388 16 H 1.079954 2.140322 2.769606 2.697270 3.717310 6 7 8 9 10 6 H 0.000000 7 C 2.702362 0.000000 8 C 4.663447 2.832444 0.000000 9 H 5.099830 4.663447 2.702362 0.000000 10 C 4.877867 2.438025 1.346750 4.044390 0.000000 11 C 4.044390 1.346750 2.438025 4.877867 1.458185 12 H 5.612948 3.922395 1.090031 2.437909 2.129729 13 H 5.936458 3.393157 2.133818 4.765440 1.088686 14 H 4.765440 2.133818 3.393157 5.936458 2.183695 15 H 3.719359 4.218682 3.451627 1.800073 4.599604 16 H 1.800073 3.451627 4.218682 3.719359 4.917854 11 12 13 14 15 11 C 0.000000 12 H 3.441596 0.000000 13 H 2.183695 2.493238 0.000000 14 H 1.088686 4.305023 2.457360 0.000000 15 H 4.917855 3.717310 5.559718 6.001241 0.000000 16 H 4.599604 4.922388 6.001241 5.559718 2.077201 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 1.750473 -1.470481 -0.000597 2 6 0 0.620398 -0.743726 -0.000038 3 6 0 0.620398 0.743726 0.000036 4 6 0 1.750473 1.470481 0.000597 5 1 0 -0.675054 -2.506142 0.000892 6 1 0 1.762462 -2.549915 -0.000651 7 6 0 -0.690597 -1.416222 0.000452 8 6 0 -0.690597 1.416222 -0.000452 9 1 0 1.762462 2.549915 0.000656 10 6 0 -1.848868 0.729093 -0.000307 11 6 0 -1.848868 -0.729093 0.000307 12 1 0 -0.675054 2.506142 -0.000892 13 1 0 -2.816157 1.228680 -0.000630 14 1 0 -2.816157 -1.228680 0.000632 15 1 0 2.740311 1.038600 0.001058 16 1 0 2.740311 -1.038600 -0.001054 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179960 2.3557986 1.3601060 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 3.307914403182 -2.778805812800 -0.001128674683 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 1.172382568890 -1.405438808172 -0.000072447346 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.172382738515 1.405438747983 0.000068271525 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 3.307914663150 2.778805601425 0.001128518696 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -1.275666628273 -4.735921876891 0.001686098127 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 3.330569576440 -4.818640639029 -0.001229819036 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 19 - 22 -1.305039571077 -2.676271197739 0.000854839325 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 23 - 26 -1.305039363369 2.676271256965 -0.000855088204 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 27 - 27 3.330569962435 4.818640436463 0.001239347769 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 C10 Shell 10 SP 6 bf 28 - 31 -3.493853268006 1.377785398465 -0.000579489501 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 C11 Shell 11 SP 6 bf 32 - 35 -3.493853387202 -1.377785174218 0.000580379857 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 36 - 36 -1.275666297956 4.735921953429 -0.001685058128 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 37 - 37 -5.321766086417 2.321868356015 -0.001190692762 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -5.321766276991 -2.321867967586 0.001194612256 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 39 - 39 5.178436624859 1.962668952513 0.001998842831 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 40 - 40 5.178436421407 -1.962669286363 -0.001991189065 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 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6671425826 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "H:\Computational 3\Real\Excercise 3\broken symettry xylene.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=898175. 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) = 0.872904795418E-01 A.U. after 2 cycles NFock= 1 Conv=0.39D-09 -V/T= 1.0035 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 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=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.51D-01 Max=4.75D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.28D-02 Max=4.99D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=1.14D-02 Max=7.20D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.44D-03 Max=8.90D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.73D-04 Max=1.19D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=2.34D-05 Max=1.74D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 43 RMS=2.99D-06 Max=2.06D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 33 RMS=4.99D-07 Max=2.47D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 8 RMS=4.91D-08 Max=2.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=6.75D-09 Max=4.01D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 74.08 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) (A) (A) (A) Virtual (A) (A) (A) (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 -- -1.08633 -1.00942 -0.98690 -0.89955 -0.83294 Alpha occ. eigenvalues -- -0.76413 -0.71657 -0.62562 -0.60220 -0.58933 Alpha occ. eigenvalues -- -0.52462 -0.52046 -0.50334 -0.48949 -0.48381 Alpha occ. eigenvalues -- -0.44508 -0.42334 -0.39635 -0.39492 -0.31570 Alpha virt. eigenvalues -- -0.02502 0.04200 0.04229 0.09830 0.14375 Alpha virt. eigenvalues -- 0.14644 0.15761 0.17105 0.19248 0.20048 Alpha virt. eigenvalues -- 0.20136 0.21488 0.21791 0.22057 0.22227 Alpha virt. eigenvalues -- 0.22520 0.22715 0.23028 0.23122 0.24284 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08633 -1.00942 -0.98690 -0.89955 -0.83294 1 1 C 1S 0.18954 -0.33457 0.30695 0.34885 0.29555 2 1PX -0.08808 0.06596 -0.11074 -0.03694 0.10976 3 1PY 0.06204 -0.08584 0.00853 0.00932 -0.00963 4 1PZ 0.00004 -0.00005 0.00005 0.00001 -0.00004 5 2 C 1S 0.39200 -0.30080 0.30430 0.14478 -0.16613 6 1PX -0.05117 -0.18270 -0.00277 0.16519 0.24532 7 1PY 0.04422 -0.01645 -0.20405 -0.09606 -0.06975 8 1PZ 0.00001 0.00005 -0.00002 -0.00010 -0.00008 9 3 C 1S 0.39200 -0.30080 -0.30430 -0.14478 -0.16613 10 1PX -0.05117 -0.18270 0.00277 -0.16519 0.24532 11 1PY -0.04422 0.01645 -0.20405 -0.09606 0.06975 12 1PZ -0.00001 -0.00005 -0.00002 -0.00010 0.00008 13 4 C 1S 0.18954 -0.33457 -0.30695 -0.34885 0.29555 14 1PX -0.08808 0.06596 0.11074 0.03694 0.10976 15 1PY -0.06204 0.08584 0.00853 0.00932 0.00963 16 1PZ -0.00004 0.00005 0.00005 0.00001 0.00004 17 5 H 1S 0.10973 0.03187 0.17483 -0.11643 -0.08729 18 6 H 1S 0.06310 -0.11399 0.13960 0.15522 0.14323 19 7 C 1S 0.35014 0.13724 0.37812 -0.28293 -0.21153 20 1PX 0.00345 -0.17978 0.03911 0.19295 -0.15748 21 1PY 0.11790 0.05534 0.00093 -0.01403 -0.01200 22 1PZ -0.00005 0.00000 -0.00003 -0.00004 0.00001 23 8 C 1S 0.35014 0.13724 -0.37812 0.28293 -0.21153 24 1PX 0.00345 -0.17978 -0.03911 -0.19295 -0.15748 25 1PY -0.11790 -0.05534 0.00093 -0.01403 0.01200 26 1PZ 0.00005 0.00000 -0.00003 -0.00004 -0.00001 27 9 H 1S 0.06310 -0.11399 -0.13960 -0.15522 0.14323 28 10 C 1S 0.33428 0.36962 -0.17345 0.28918 0.28444 29 1PX 0.11561 0.02840 -0.08439 0.07219 -0.19075 30 1PY -0.04673 -0.06062 -0.11961 0.18980 -0.12393 31 1PZ 0.00003 0.00003 0.00003 -0.00007 0.00004 32 11 C 1S 0.33428 0.36962 0.17345 -0.28918 0.28444 33 1PX 0.11561 0.02840 0.08439 -0.07219 -0.19075 34 1PY 0.04673 0.06062 -0.11961 0.18980 0.12393 35 1PZ -0.00003 -0.00003 0.00003 -0.00007 -0.00004 36 12 H 1S 0.10973 0.03187 -0.17483 0.11643 -0.08729 37 13 H 1S 0.09871 0.14314 -0.06984 0.14223 0.19345 38 14 H 1S 0.09871 0.14314 0.06984 -0.14223 0.19345 39 15 H 1S 0.06830 -0.14965 -0.09082 -0.13843 0.19991 40 16 H 1S 0.06830 -0.14965 0.09082 0.13843 0.19991 6 7 8 9 10 O O O O O Eigenvalues -- -0.76413 -0.71657 -0.62562 -0.60220 -0.58933 1 1 C 1S -0.17155 -0.25638 0.08905 -0.03321 0.03288 2 1PX -0.05834 -0.21607 0.26024 0.18566 0.26359 3 1PY 0.17950 0.06772 -0.09439 0.29041 -0.24923 4 1PZ 0.00003 0.00013 -0.00015 -0.00004 -0.00008 5 2 C 1S 0.22572 0.19670 -0.09983 -0.02533 -0.21254 6 1PX 0.03482 -0.16371 -0.13656 0.17009 -0.14839 7 1PY 0.30888 -0.11170 0.08514 0.25906 0.08052 8 1PZ 0.00000 0.00013 0.00000 -0.00001 0.00019 9 3 C 1S 0.22572 -0.19670 -0.09983 -0.02533 0.21254 10 1PX 0.03482 0.16371 -0.13656 0.17009 0.14839 11 1PY -0.30888 -0.11170 -0.08514 -0.25906 0.08052 12 1PZ 0.00000 0.00013 0.00000 0.00001 0.00019 13 4 C 1S -0.17155 0.25638 0.08905 -0.03321 -0.03288 14 1PX -0.05834 0.21607 0.26024 0.18566 -0.26359 15 1PY -0.17950 0.06772 0.09439 -0.29041 -0.24923 16 1PZ -0.00003 0.00013 0.00015 0.00004 -0.00008 17 5 H 1S -0.25025 0.07866 -0.18662 0.09022 0.24463 18 6 H 1S -0.18708 -0.16678 0.10404 -0.19947 0.19282 19 7 C 1S -0.27468 0.14275 -0.00849 0.07179 0.17402 20 1PX 0.03763 0.28508 -0.06669 -0.28397 0.02425 21 1PY 0.20850 -0.01812 0.28320 -0.09945 -0.21997 22 1PZ -0.00006 -0.00002 -0.00009 0.00013 0.00015 23 8 C 1S -0.27468 -0.14275 -0.00849 0.07179 -0.17402 24 1PX 0.03763 -0.28508 -0.06669 -0.28397 -0.02425 25 1PY -0.20850 -0.01812 -0.28320 0.09945 -0.21997 26 1PZ 0.00006 -0.00002 0.00009 -0.00013 0.00015 27 9 H 1S -0.18708 0.16678 0.10404 -0.19947 -0.19282 28 10 C 1S 0.09115 0.23902 -0.02955 -0.02954 0.18601 29 1PX -0.10723 -0.08586 0.35387 0.11229 -0.14405 30 1PY -0.20440 0.14436 -0.13955 0.30650 0.08102 31 1PZ 0.00007 -0.00008 0.00008 -0.00014 -0.00002 32 11 C 1S 0.09115 -0.23902 -0.02955 -0.02954 -0.18601 33 1PX -0.10723 0.08586 0.35387 0.11229 0.14405 34 1PY 0.20440 0.14436 0.13955 -0.30650 0.08102 35 1PZ -0.00007 -0.00008 -0.00008 0.00014 -0.00002 36 12 H 1S -0.25025 -0.07866 -0.18662 0.09022 -0.24463 37 13 H 1S 0.04313 0.19636 -0.26435 0.01026 0.20805 38 14 H 1S 0.04313 -0.19636 -0.26435 0.01026 -0.20805 39 15 H 1S -0.07727 0.21247 0.18370 0.17962 -0.11030 40 16 H 1S -0.07727 -0.21247 0.18370 0.17962 0.11030 11 12 13 14 15 O O O O O Eigenvalues -- -0.52462 -0.52046 -0.50334 -0.48949 -0.48381 1 1 C 1S 0.02313 -0.02342 0.03965 0.00008 0.02882 2 1PX 0.14706 0.33692 0.17546 0.00049 -0.13742 3 1PY -0.02949 -0.12029 0.45639 0.00060 -0.29349 4 1PZ -0.00014 -0.00017 -0.00041 0.26511 0.00001 5 2 C 1S 0.04423 0.05556 0.00972 0.00011 0.06538 6 1PX -0.17412 -0.31506 0.15116 0.00017 0.01677 7 1PY 0.01938 0.23685 0.04274 0.00002 0.17649 8 1PZ -0.00004 0.00014 -0.00060 0.41189 -0.00005 9 3 C 1S -0.04423 0.05556 -0.00972 -0.00011 0.06538 10 1PX 0.17412 -0.31506 -0.15116 -0.00017 0.01677 11 1PY 0.01938 -0.23685 0.04274 0.00002 -0.17649 12 1PZ -0.00004 -0.00013 -0.00060 0.41189 0.00005 13 4 C 1S -0.02313 -0.02342 -0.03965 -0.00008 0.02882 14 1PX -0.14706 0.33692 -0.17546 -0.00049 -0.13742 15 1PY -0.02949 0.12029 0.45639 0.00060 0.29349 16 1PZ -0.00014 0.00017 -0.00041 0.26511 -0.00001 17 5 H 1S -0.29602 0.06035 0.10468 -0.00003 -0.16438 18 6 H 1S 0.02595 0.08294 -0.30747 -0.00041 0.23307 19 7 C 1S 0.06601 0.02590 0.07047 0.00006 -0.07025 20 1PX -0.03296 0.20803 -0.10469 0.00008 -0.19900 21 1PY 0.45477 -0.05472 -0.10561 0.00020 0.16508 22 1PZ -0.00026 0.00006 -0.00032 0.36468 -0.00005 23 8 C 1S -0.06601 0.02590 -0.07047 -0.00006 -0.07025 24 1PX 0.03296 0.20803 0.10469 -0.00008 -0.19900 25 1PY 0.45477 0.05472 -0.10561 0.00020 -0.16508 26 1PZ -0.00026 -0.00006 -0.00032 0.36468 0.00005 27 9 H 1S -0.02595 0.08294 0.30747 0.00041 0.23307 28 10 C 1S -0.02979 -0.05117 0.06319 0.00000 -0.01585 29 1PX -0.30936 -0.28029 -0.13709 -0.00009 0.01295 30 1PY 0.02599 0.07377 0.01608 0.00015 0.39485 31 1PZ -0.00015 -0.00007 -0.00038 0.35648 -0.00016 32 11 C 1S 0.02979 -0.05117 -0.06319 0.00000 -0.01585 33 1PX 0.30936 -0.28029 0.13709 0.00009 0.01295 34 1PY 0.02599 -0.07377 0.01608 0.00015 -0.39485 35 1PZ -0.00015 0.00008 -0.00038 0.35648 0.00016 36 12 H 1S 0.29602 0.06035 -0.10468 0.00003 -0.16438 37 13 H 1S 0.19271 0.18435 0.13433 0.00003 0.12224 38 14 H 1S -0.19271 0.18435 -0.13433 -0.00003 0.12224 39 15 H 1S -0.09669 0.18693 -0.24680 -0.00043 -0.18451 40 16 H 1S 0.09669 0.18693 0.24680 0.00043 -0.18451 16 17 18 19 20 O O O O O Eigenvalues -- -0.44508 -0.42334 -0.39635 -0.39492 -0.31570 1 1 C 1S -0.03691 -0.02482 -0.00003 0.00002 -0.00003 2 1PX 0.30504 -0.02256 -0.00016 0.00014 0.00025 3 1PY 0.06928 -0.20295 -0.00006 0.00006 -0.00006 4 1PZ -0.00029 0.00022 -0.34864 0.35259 0.45571 5 2 C 1S 0.06393 0.02316 0.00000 -0.00002 0.00002 6 1PX -0.29204 0.12196 -0.00021 0.00006 0.00007 7 1PY -0.01289 0.37176 0.00002 -0.00029 0.00003 8 1PZ -0.00003 0.00022 -0.36022 0.34969 0.23239 9 3 C 1S -0.06393 0.02316 0.00000 -0.00002 0.00002 10 1PX 0.29204 0.12196 0.00021 0.00006 0.00007 11 1PY -0.01289 -0.37176 0.00002 0.00029 -0.00002 12 1PZ -0.00003 -0.00022 -0.36022 -0.34969 -0.23239 13 4 C 1S 0.03691 -0.02482 0.00003 0.00002 -0.00003 14 1PX -0.30504 -0.02256 0.00016 0.00015 0.00025 15 1PY 0.06928 0.20295 -0.00006 -0.00006 0.00006 16 1PZ -0.00029 -0.00022 -0.34864 -0.35259 -0.45571 17 5 H 1S -0.02508 0.24152 0.00001 -0.00019 -0.00003 18 6 H 1S -0.07535 0.16740 0.00004 -0.00007 0.00002 19 7 C 1S 0.02342 -0.02986 0.00004 0.00003 0.00001 20 1PX 0.34208 -0.11533 0.00010 0.00015 -0.00004 21 1PY 0.04999 -0.29128 0.00011 0.00040 -0.00011 22 1PZ -0.00029 0.00042 0.22556 0.43020 -0.36637 23 8 C 1S -0.02342 -0.02986 -0.00004 0.00003 0.00001 24 1PX -0.34208 -0.11533 -0.00010 0.00015 -0.00004 25 1PY 0.04999 0.29128 0.00011 -0.00040 0.00011 26 1PZ -0.00029 -0.00042 0.22556 -0.43020 0.36637 27 9 H 1S 0.07535 0.16740 -0.00004 -0.00007 0.00002 28 10 C 1S -0.02577 0.01979 0.00002 0.00001 0.00000 29 1PX 0.29237 0.06094 -0.00001 0.00002 -0.00002 30 1PY 0.00807 -0.28096 0.00020 0.00007 0.00015 31 1PZ -0.00022 -0.00003 0.44476 -0.26139 0.32264 32 11 C 1S 0.02577 0.01979 -0.00002 0.00001 0.00000 33 1PX -0.29237 0.06094 0.00001 0.00002 -0.00002 34 1PY 0.00807 0.28096 0.00020 -0.00007 -0.00015 35 1PZ -0.00022 0.00003 0.44476 0.26139 -0.32264 36 12 H 1S 0.02508 0.24152 -0.00001 -0.00019 -0.00003 37 13 H 1S -0.23253 -0.14932 -0.00002 0.00009 -0.00001 38 14 H 1S 0.23253 -0.14932 0.00002 0.00009 -0.00001 39 15 H 1S -0.21116 -0.11551 0.00002 0.00004 0.00000 40 16 H 1S 0.21116 -0.11551 -0.00002 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0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.84926 37 13 H 1S 0.00000 0.85387 38 14 H 1S 0.00000 0.00000 0.85387 39 15 H 1S 0.00000 0.00000 0.00000 0.84180 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.84180 Gross orbital populations: 1 1 1 C 1S 1.12373 2 1PX 1.07583 3 1PY 1.11880 4 1PZ 1.04766 5 2 C 1S 1.08953 6 1PX 0.94794 7 1PY 0.94900 8 1PZ 0.95141 9 3 C 1S 1.08953 10 1PX 0.94794 11 1PY 0.94900 12 1PZ 0.95141 13 4 C 1S 1.12373 14 1PX 1.07583 15 1PY 1.11880 16 1PZ 1.04766 17 5 H 1S 0.84926 18 6 H 1S 0.84360 19 7 C 1S 1.11381 20 1PX 0.97901 21 1PY 1.07028 22 1PZ 1.00633 23 8 C 1S 1.11381 24 1PX 0.97901 25 1PY 1.07028 26 1PZ 1.00633 27 9 H 1S 0.84360 28 10 C 1S 1.10713 29 1PX 1.04554 30 1PY 0.99087 31 1PZ 0.99460 32 11 C 1S 1.10713 33 1PX 1.04554 34 1PY 0.99087 35 1PZ 0.99460 36 12 H 1S 0.84926 37 13 H 1S 0.85387 38 14 H 1S 0.85387 39 15 H 1S 0.84180 40 16 H 1S 0.84180 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.366008 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.937888 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937888 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.366008 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.849265 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843597 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.169427 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169427 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.843597 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.138147 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.138147 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849265 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 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 0.853872 0.000000 0.000000 0.000000 14 H 0.000000 0.853872 0.000000 0.000000 15 H 0.000000 0.000000 0.841795 0.000000 16 H 0.000000 0.000000 0.000000 0.841795 Mulliken charges: 1 1 C -0.366008 2 C 0.062112 3 C 0.062112 4 C -0.366008 5 H 0.150735 6 H 0.156403 7 C -0.169427 8 C -0.169427 9 H 0.156403 10 C -0.138147 11 C -0.138147 12 H 0.150735 13 H 0.146128 14 H 0.146128 15 H 0.158205 16 H 0.158205 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.051401 2 C 0.062112 3 C 0.062112 4 C -0.051401 7 C -0.018692 8 C -0.018692 10 C 0.007981 11 C 0.007981 APT charges: 1 1 C -0.463325 2 C 0.072238 3 C 0.072238 4 C -0.463325 5 H 0.172881 6 H 0.221132 7 C -0.193723 8 C -0.193723 9 H 0.221132 10 C -0.153134 11 C -0.153134 12 H 0.172881 13 H 0.178364 14 H 0.178364 15 H 0.165543 16 H 0.165543 Sum of APT charges = -0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.076650 2 C 0.072238 3 C 0.072238 4 C -0.076650 7 C -0.020841 8 C -0.020841 10 C 0.025230 11 C 0.025230 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2468 Y= 0.0000 Z= 0.0000 Tot= 0.2468 N-N= 1.866671425826D+02 E-N=-3.231312828746D+02 KE=-2.480824312117D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.086328 -1.081330 2 O -1.009419 -1.000129 3 O -0.986899 -0.982691 4 O -0.899553 -0.888582 5 O -0.832936 -0.832211 6 O -0.764128 -0.752325 7 O -0.716567 -0.712474 8 O -0.625624 -0.604290 9 O -0.602198 -0.556585 10 O -0.589330 -0.589827 11 O -0.524621 -0.505931 12 O -0.520458 -0.476455 13 O -0.503337 -0.506244 14 O -0.489488 -0.472686 15 O -0.483806 -0.468014 16 O -0.445084 -0.422618 17 O -0.423343 -0.419223 18 O -0.396355 -0.399900 19 O -0.394915 -0.395011 20 O -0.315701 -0.337596 21 V -0.025022 -0.291016 22 V 0.041999 -0.252206 23 V 0.042292 -0.247879 24 V 0.098302 -0.215644 25 V 0.143747 -0.196676 26 V 0.146435 -0.192306 27 V 0.157607 -0.207696 28 V 0.171052 -0.177256 29 V 0.192485 -0.180380 30 V 0.200485 -0.188857 31 V 0.201358 -0.206630 32 V 0.214877 -0.188860 33 V 0.217908 -0.200721 34 V 0.220573 -0.217470 35 V 0.222265 -0.214184 36 V 0.225200 -0.215841 37 V 0.227154 -0.182117 38 V 0.230282 -0.198174 39 V 0.231216 -0.221335 40 V 0.242844 -0.220054 Total kinetic energy from orbitals=-2.480824312117D+01 Exact polarizability: 107.319 0.000 101.901 0.000 0.012 13.023 Approx polarizability: 84.768 0.000 65.482 0.000 0.004 8.422 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 --- -1.0422 -0.1918 -0.0033 0.3777 1.8977 2.1240 Low frequencies --- 5.6980 194.4195 337.1272 Diagonal vibrational polarizability: 2.6906047 2.6604519 10.8007543 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 -- 5.6979 194.4195 337.1272 Red. masses -- 3.1293 3.1731 2.5155 Frc consts -- 0.0001 0.0707 0.1684 IR Inten -- 0.0000 0.8178 0.0686 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.23 0.00 0.00 -0.13 0.09 0.23 0.00 2 6 0.00 0.00 0.01 0.00 0.00 0.15 -0.06 0.00 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 0.15 -0.06 0.00 0.00 4 6 0.00 0.00 -0.23 0.00 0.00 -0.13 0.09 -0.23 0.00 5 1 0.00 0.00 -0.35 0.00 0.00 0.40 -0.02 -0.03 0.00 6 1 0.00 0.00 0.25 0.00 0.00 -0.22 0.36 0.24 0.00 7 6 0.00 0.00 -0.18 0.00 0.00 0.18 -0.03 -0.03 0.00 8 6 0.00 0.00 0.18 0.00 0.00 0.18 -0.03 0.03 0.00 9 1 0.00 0.00 -0.25 0.00 0.00 -0.22 0.36 -0.24 0.00 10 6 0.00 0.00 0.12 0.00 0.00 -0.16 -0.02 0.00 0.00 11 6 0.00 0.00 -0.12 0.00 0.00 -0.16 -0.02 0.00 0.00 12 1 0.00 0.00 0.35 0.00 0.00 0.40 -0.02 0.03 0.00 13 1 0.00 0.00 0.24 0.00 0.00 -0.34 -0.03 -0.01 0.00 14 1 0.00 0.00 -0.24 0.00 0.00 -0.34 -0.03 0.01 0.00 15 1 0.00 0.00 -0.41 0.00 0.00 -0.28 -0.01 -0.49 0.00 16 1 0.00 0.00 0.41 0.00 0.00 -0.28 -0.01 0.49 0.00 4 5 6 A A A Frequencies -- 386.2890 410.9483 419.8431 Red. masses -- 2.0941 2.2754 2.9205 Frc consts -- 0.1841 0.2264 0.3033 IR Inten -- 0.0000 9.3250 2.1014 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.00 0.00 -0.06 -0.17 -0.04 0.00 2 6 0.00 0.00 0.10 0.00 0.00 0.20 -0.02 0.19 0.00 3 6 0.00 0.00 -0.10 0.00 0.00 0.20 0.02 0.19 0.00 4 6 0.00 0.00 0.03 0.00 0.00 -0.06 0.17 -0.04 0.00 5 1 0.00 0.00 0.10 0.00 0.00 -0.45 0.22 0.02 0.00 6 1 0.00 0.00 0.13 0.00 0.00 -0.47 -0.47 -0.05 0.00 7 6 0.00 0.00 0.09 0.00 0.00 -0.11 0.07 0.02 0.00 8 6 0.00 0.00 -0.09 0.00 0.00 -0.11 -0.07 0.02 0.00 9 1 0.00 0.00 -0.13 0.00 0.00 -0.47 0.47 -0.05 0.00 10 6 0.00 0.00 0.17 0.00 0.00 0.04 0.00 -0.12 0.00 11 6 0.00 0.00 -0.17 0.00 0.00 0.04 0.00 -0.12 0.00 12 1 0.00 0.00 -0.10 0.00 0.00 -0.45 -0.22 0.02 0.00 13 1 0.00 0.00 0.58 0.00 0.00 -0.02 -0.04 -0.18 0.00 14 1 0.00 0.00 -0.58 0.00 0.00 -0.02 0.04 -0.18 0.00 15 1 0.00 0.00 0.30 0.00 0.00 0.13 0.06 -0.32 0.00 16 1 0.00 0.00 -0.30 0.00 0.00 0.13 -0.06 -0.32 0.00 7 8 9 A A A Frequencies -- 473.5203 553.9556 576.4519 Red. masses -- 4.7293 6.8550 1.0732 Frc consts -- 0.6248 1.2394 0.2101 IR Inten -- 0.4047 0.8629 12.3135 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.17 0.00 0.16 -0.02 0.00 0.00 0.00 -0.01 2 6 -0.19 0.01 0.00 0.17 0.02 0.00 0.00 0.00 0.05 3 6 0.19 0.01 0.00 0.17 -0.02 0.00 0.00 0.00 0.05 4 6 0.11 0.17 0.00 0.16 0.02 0.00 0.00 0.00 -0.01 5 1 -0.08 -0.11 0.00 -0.04 0.33 0.00 0.00 0.00 -0.25 6 1 0.13 0.18 0.00 0.16 -0.02 0.00 0.00 0.00 0.43 7 6 -0.18 -0.11 0.00 -0.05 0.36 0.00 0.00 0.00 -0.02 8 6 0.18 -0.11 0.00 -0.05 -0.36 0.00 0.00 0.00 -0.02 9 1 -0.13 0.18 0.00 0.16 0.02 0.00 0.00 0.00 0.43 10 6 0.17 -0.12 0.00 -0.29 -0.02 0.00 0.00 0.00 0.01 11 6 -0.17 -0.12 0.00 -0.29 0.02 0.00 0.00 0.00 0.01 12 1 0.08 -0.11 0.00 -0.04 -0.33 0.00 0.00 0.00 -0.25 13 1 0.24 0.04 0.00 -0.16 0.20 0.00 0.00 0.00 -0.11 14 1 -0.24 0.04 0.00 -0.16 -0.20 0.00 0.00 0.00 -0.11 15 1 0.20 0.40 0.00 0.17 0.03 0.00 0.00 0.00 -0.48 16 1 -0.20 0.40 0.00 0.17 -0.03 0.00 0.00 0.00 -0.48 10 11 12 A A A Frequencies -- 594.9817 707.7347 805.4784 Red. masses -- 1.1189 2.6659 1.2631 Frc consts -- 0.2334 0.7868 0.4828 IR Inten -- 0.0000 0.0000 73.0267 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 2 6 0.00 0.00 -0.03 0.00 0.00 0.26 0.00 0.00 -0.06 3 6 0.00 0.00 0.03 0.00 0.00 -0.26 0.00 0.00 -0.06 4 6 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 5 1 0.00 0.00 0.20 0.00 0.00 -0.48 0.00 0.00 -0.32 6 1 0.00 0.00 -0.45 0.00 0.00 -0.43 0.00 0.00 -0.06 7 6 0.00 0.00 0.05 0.00 0.00 -0.02 0.00 0.00 0.07 8 6 0.00 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 0.07 9 1 0.00 0.00 0.45 0.00 0.00 0.43 0.00 0.00 -0.06 10 6 0.00 0.00 0.04 0.00 0.00 -0.07 0.00 0.00 0.05 11 6 0.00 0.00 -0.04 0.00 0.00 0.07 0.00 0.00 0.05 12 1 0.00 0.00 -0.20 0.00 0.00 0.48 0.00 0.00 -0.32 13 1 0.00 0.00 0.12 0.00 0.00 -0.06 0.00 0.00 -0.60 14 1 0.00 0.00 -0.12 0.00 0.00 0.06 0.00 0.00 -0.60 15 1 0.00 0.00 -0.48 0.00 0.00 -0.08 0.00 0.00 0.16 16 1 0.00 0.00 0.48 0.00 0.00 0.08 0.00 0.00 0.16 13 14 15 A A A Frequencies -- 817.6034 836.6659 895.7759 Red. masses -- 5.9971 3.4511 1.5249 Frc consts -- 2.3620 1.4233 0.7209 IR Inten -- 1.9303 0.7519 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.06 0.00 -0.12 0.15 0.00 0.00 0.00 0.00 2 6 0.13 0.01 0.00 -0.05 0.16 0.00 0.00 0.00 0.08 3 6 -0.13 0.01 0.00 -0.05 -0.16 0.00 0.00 0.00 -0.08 4 6 -0.15 -0.06 0.00 -0.12 -0.15 0.00 0.00 0.00 0.00 5 1 0.09 0.21 0.00 0.26 0.15 0.00 0.00 0.00 0.56 6 1 0.02 -0.07 0.00 -0.49 0.13 0.00 0.00 0.00 -0.06 7 6 -0.07 0.23 0.00 0.12 0.16 0.00 0.00 0.00 -0.10 8 6 0.07 0.23 0.00 0.12 -0.16 0.00 0.00 0.00 0.10 9 1 -0.02 -0.07 0.00 -0.49 -0.13 0.00 0.00 0.00 0.06 10 6 0.31 -0.17 0.00 0.06 -0.02 0.00 0.00 0.00 0.08 11 6 -0.31 -0.17 0.00 0.06 0.02 0.00 0.00 0.00 -0.08 12 1 -0.09 0.21 0.00 0.26 -0.15 0.00 0.00 0.00 -0.56 13 1 0.34 -0.05 0.00 0.14 0.11 0.00 0.00 0.00 -0.39 14 1 -0.34 -0.05 0.00 0.14 -0.11 0.00 0.00 0.00 0.39 15 1 -0.22 -0.23 0.00 -0.03 0.11 0.00 0.00 0.00 0.10 16 1 0.22 -0.23 0.00 -0.03 -0.11 0.00 0.00 0.00 -0.10 16 17 18 A A A Frequencies -- 951.4857 954.1771 958.9095 Red. masses -- 1.5681 1.5648 1.4496 Frc consts -- 0.8364 0.8394 0.7853 IR Inten -- 5.9321 2.6766 0.0356 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.08 0.00 0.07 0.08 0.00 0.00 0.00 0.01 2 6 0.03 0.01 0.00 0.03 0.02 0.00 0.00 0.00 0.02 3 6 0.03 -0.01 0.00 -0.03 0.02 0.00 0.00 0.00 0.02 4 6 0.09 -0.08 0.00 -0.07 0.08 0.00 0.00 0.00 0.01 5 1 -0.05 -0.07 0.00 -0.11 -0.08 0.00 0.00 0.00 0.54 6 1 -0.43 0.04 0.00 -0.43 0.04 0.00 0.00 0.00 -0.02 7 6 -0.05 -0.08 0.00 -0.05 -0.10 0.00 0.00 0.00 -0.11 8 6 -0.05 0.08 0.00 0.05 -0.10 0.00 0.00 0.00 -0.11 9 1 -0.43 -0.04 0.00 0.43 0.04 0.00 0.00 0.00 -0.02 10 6 -0.04 0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.08 11 6 -0.04 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.08 12 1 -0.05 0.07 0.00 0.11 -0.08 0.00 0.00 0.00 0.54 13 1 -0.08 -0.05 0.00 0.08 0.17 0.00 0.00 0.00 -0.42 14 1 -0.08 0.05 0.00 -0.08 0.17 0.00 0.00 0.00 -0.42 15 1 0.27 0.45 0.00 -0.25 -0.42 0.00 0.00 0.00 -0.10 16 1 0.27 -0.45 0.00 0.25 -0.42 0.00 0.00 0.00 -0.10 19 20 21 A A A Frequencies -- 983.7610 1029.2074 1036.7959 Red. masses -- 1.6672 1.3926 1.3614 Frc consts -- 0.9506 0.8692 0.8622 IR Inten -- 0.0000 0.0000 187.9475 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.12 0.00 0.00 0.12 2 6 0.00 0.00 -0.02 0.00 0.00 -0.05 0.00 0.00 -0.04 3 6 0.00 0.00 0.02 0.00 0.00 0.05 0.00 0.00 -0.04 4 6 0.00 0.00 0.01 0.00 0.00 -0.12 0.00 0.00 0.12 5 1 0.00 0.00 -0.37 0.00 0.00 -0.06 0.00 0.00 -0.07 6 1 0.00 0.00 0.05 0.00 0.00 -0.49 0.00 0.00 -0.49 7 6 0.00 0.00 0.10 0.00 0.00 0.01 0.00 0.00 0.01 8 6 0.00 0.00 -0.10 0.00 0.00 -0.01 0.00 0.00 0.01 9 1 0.00 0.00 -0.05 0.00 0.00 0.49 0.00 0.00 -0.49 10 6 0.00 0.00 0.14 0.00 0.00 0.01 0.00 0.00 -0.01 11 6 0.00 0.00 -0.14 0.00 0.00 -0.01 0.00 0.00 -0.01 12 1 0.00 0.00 0.37 0.00 0.00 0.06 0.00 0.00 -0.07 13 1 0.00 0.00 -0.57 0.00 0.00 -0.02 0.00 0.00 0.01 14 1 0.00 0.00 0.57 0.00 0.00 0.02 0.00 0.00 0.01 15 1 0.00 0.00 -0.07 0.00 0.00 0.49 0.00 0.00 -0.49 16 1 0.00 0.00 0.07 0.00 0.00 -0.49 0.00 0.00 -0.49 22 23 24 A A A Frequencies -- 1099.1378 1163.6166 1194.5537 Red. masses -- 1.8780 1.4190 1.0639 Frc consts -- 1.3368 1.1320 0.8944 IR Inten -- 3.3480 16.1383 3.3854 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 0.00 0.06 0.00 0.01 0.01 0.00 2 6 0.01 0.03 0.00 -0.06 -0.08 0.00 -0.02 -0.04 0.00 3 6 0.01 -0.03 0.00 0.06 -0.08 0.00 -0.02 0.04 0.00 4 6 -0.01 0.02 0.00 0.00 0.06 0.00 0.01 -0.01 0.00 5 1 0.58 -0.06 0.00 -0.31 0.05 0.00 -0.30 -0.01 0.00 6 1 0.07 -0.01 0.00 -0.23 0.03 0.00 -0.04 0.00 0.00 7 6 0.03 -0.06 0.00 0.00 0.07 0.00 0.02 0.00 0.00 8 6 0.03 0.06 0.00 0.00 0.07 0.00 0.02 0.00 0.00 9 1 0.07 0.01 0.00 0.23 0.03 0.00 -0.04 0.00 0.00 10 6 -0.09 0.16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 11 6 -0.09 -0.16 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 12 1 0.58 0.06 0.00 0.31 0.05 0.00 -0.30 0.01 0.00 13 1 0.03 0.34 0.00 -0.26 -0.50 0.00 0.29 0.56 0.00 14 1 0.03 -0.34 0.00 0.26 -0.50 0.00 0.29 -0.56 0.00 15 1 -0.03 -0.04 0.00 -0.04 -0.08 0.00 0.02 0.04 0.00 16 1 -0.03 0.04 0.00 0.04 -0.08 0.00 0.02 -0.04 0.00 25 26 27 A A A Frequencies -- 1268.0693 1314.9770 1330.1122 Red. masses -- 1.3564 1.2502 1.1721 Frc consts -- 1.2850 1.2737 1.2217 IR Inten -- 0.0114 7.3995 33.1738 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.00 -0.01 0.00 0.00 -0.02 0.02 0.00 2 6 -0.07 -0.09 0.00 0.00 0.05 0.00 -0.06 -0.02 0.00 3 6 0.07 -0.09 0.00 0.00 0.05 0.00 -0.06 0.02 0.00 4 6 -0.01 0.04 0.00 0.01 0.00 0.00 -0.02 -0.02 0.00 5 1 0.67 0.04 0.00 0.16 -0.02 0.00 0.21 0.02 0.00 6 1 -0.14 0.02 0.00 0.43 0.01 0.00 0.44 0.02 0.00 7 6 0.01 0.03 0.00 -0.07 -0.04 0.00 -0.02 0.02 0.00 8 6 -0.01 0.03 0.00 0.07 -0.04 0.00 -0.02 -0.02 0.00 9 1 0.14 0.02 0.00 -0.43 0.01 0.00 0.44 -0.02 0.00 10 6 0.00 0.02 0.00 0.01 0.05 0.00 0.02 -0.05 0.00 11 6 0.00 0.02 0.00 -0.01 0.05 0.00 0.02 0.05 0.00 12 1 -0.67 0.04 0.00 -0.16 -0.02 0.00 0.21 -0.02 0.00 13 1 0.00 0.04 0.00 -0.17 -0.33 0.00 0.06 0.04 0.00 14 1 0.00 0.04 0.00 0.17 -0.33 0.00 0.06 -0.04 0.00 15 1 -0.04 -0.08 0.00 -0.14 -0.34 0.00 0.18 0.46 0.00 16 1 0.04 -0.08 0.00 0.14 -0.34 0.00 0.18 -0.46 0.00 28 29 30 A A A Frequencies -- 1354.6432 1378.1335 1414.9255 Red. masses -- 1.5154 1.7720 6.0127 Frc consts -- 1.6384 1.9829 7.0923 IR Inten -- 2.0688 4.0709 23.3451 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.05 0.00 -0.06 0.02 0.00 -0.05 -0.02 0.00 2 6 0.07 0.04 0.00 0.04 0.10 0.00 0.19 0.31 0.00 3 6 -0.07 0.04 0.00 0.04 -0.10 0.00 0.19 -0.31 0.00 4 6 -0.04 -0.05 0.00 -0.06 -0.02 0.00 -0.05 0.02 0.00 5 1 0.20 -0.03 0.00 -0.53 -0.03 0.00 0.08 -0.06 0.00 6 1 -0.34 -0.04 0.00 0.34 0.04 0.00 0.23 0.02 0.00 7 6 -0.08 -0.05 0.00 0.06 -0.01 0.00 -0.19 -0.13 0.00 8 6 0.08 -0.05 0.00 0.06 0.01 0.00 -0.19 0.13 0.00 9 1 0.34 -0.04 0.00 0.34 -0.04 0.00 0.23 -0.02 0.00 10 6 0.03 0.05 0.00 -0.02 0.12 0.00 0.00 -0.21 0.00 11 6 -0.03 0.05 0.00 -0.02 -0.12 0.00 0.00 0.21 0.00 12 1 -0.20 -0.03 0.00 -0.53 0.03 0.00 0.08 0.06 0.00 13 1 -0.15 -0.32 0.00 -0.12 -0.12 0.00 0.24 0.36 0.00 14 1 0.15 -0.32 0.00 -0.12 0.12 0.00 0.24 -0.36 0.00 15 1 0.15 0.41 0.00 0.04 0.19 0.00 -0.06 -0.12 0.00 16 1 -0.15 0.41 0.00 0.04 -0.19 0.00 -0.06 0.12 0.00 31 32 33 A A A Frequencies -- 1715.7571 1748.5745 1748.6541 Red. masses -- 10.1087 9.7327 9.4672 Frc consts -- 17.5331 17.5328 17.0561 IR Inten -- 0.3036 1.3470 0.8829 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.06 0.00 -0.31 0.21 0.00 0.28 -0.17 0.00 2 6 -0.14 0.08 0.00 0.36 -0.31 0.00 -0.32 0.18 0.00 3 6 -0.14 -0.08 0.00 0.36 0.31 0.00 0.32 0.18 0.00 4 6 0.07 0.06 0.00 -0.31 -0.21 0.00 -0.28 -0.17 0.00 5 1 -0.04 -0.16 0.00 0.11 -0.07 0.00 -0.04 0.11 0.00 6 1 0.01 -0.06 0.00 -0.02 0.19 0.00 -0.03 -0.17 0.00 7 6 0.40 -0.18 0.00 0.07 -0.07 0.00 -0.22 0.11 0.00 8 6 0.40 0.18 0.00 0.07 0.07 0.00 0.22 0.11 0.00 9 1 0.01 0.06 0.00 -0.02 -0.19 0.00 0.03 -0.17 0.00 10 6 -0.31 -0.30 0.00 -0.11 -0.11 0.00 -0.25 -0.14 0.00 11 6 -0.31 0.30 0.00 -0.11 0.11 0.00 0.25 -0.14 0.00 12 1 -0.04 0.16 0.00 0.11 0.07 0.00 0.04 0.11 0.00 13 1 -0.22 -0.05 0.00 -0.08 0.00 0.00 -0.04 0.19 0.00 14 1 -0.22 0.05 0.00 -0.08 0.00 0.00 0.04 0.19 0.00 15 1 0.03 -0.01 0.00 -0.18 0.09 0.00 -0.16 0.09 0.00 16 1 0.03 0.01 0.00 -0.18 -0.09 0.00 0.16 0.09 0.00 34 35 36 A A A Frequencies -- 1766.0102 2726.9617 2727.0338 Red. masses -- 9.7945 1.0956 1.0941 Frc consts -- 17.9978 4.8004 4.7941 IR Inten -- 0.0367 42.8851 37.6099 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.12 0.00 -0.04 -0.05 0.00 -0.04 -0.05 0.00 2 6 -0.30 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.30 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.19 -0.12 0.00 -0.04 0.05 0.00 0.04 -0.05 0.00 5 1 -0.10 -0.15 0.00 0.00 -0.07 0.00 0.00 -0.09 0.00 6 1 -0.02 -0.12 0.00 -0.04 0.46 0.00 -0.04 0.47 0.00 7 6 0.35 -0.14 0.00 0.00 0.01 0.00 0.00 0.01 0.00 8 6 -0.35 -0.14 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 9 1 0.02 -0.12 0.00 -0.04 -0.46 0.00 0.04 0.47 0.00 10 6 0.28 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.28 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.10 -0.15 0.00 0.00 0.07 0.00 0.00 -0.09 0.00 13 1 0.04 -0.20 0.00 0.01 -0.01 0.00 -0.03 0.02 0.00 14 1 -0.04 -0.20 0.00 0.01 0.01 0.00 0.03 0.02 0.00 15 1 -0.10 0.04 0.00 0.49 -0.18 0.00 -0.49 0.18 0.00 16 1 0.10 0.04 0.00 0.49 0.18 0.00 0.49 0.18 0.00 37 38 39 A A A Frequencies -- 2744.9846 2748.5992 2755.6162 Red. masses -- 1.0700 1.0693 1.0733 Frc consts -- 4.7503 4.7594 4.8020 IR Inten -- 96.5453 39.1341 98.2939 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 0.54 0.00 -0.01 0.60 0.00 0.01 -0.44 0.00 6 1 -0.01 0.06 0.00 0.00 0.03 0.00 0.00 0.01 0.00 7 6 0.01 -0.04 0.00 0.00 -0.04 0.00 0.00 0.03 0.00 8 6 -0.01 -0.04 0.00 0.00 0.04 0.00 0.00 0.03 0.00 9 1 0.01 0.06 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 10 6 -0.03 0.01 0.00 0.03 -0.01 0.00 -0.04 0.02 0.00 11 6 0.03 0.01 0.00 0.03 0.01 0.00 0.04 0.02 0.00 12 1 0.01 0.54 0.00 -0.01 -0.60 0.00 -0.01 -0.44 0.00 13 1 0.40 -0.20 0.00 -0.32 0.16 0.00 0.49 -0.25 0.00 14 1 -0.40 -0.20 0.00 -0.32 -0.16 0.00 -0.49 -0.25 0.00 15 1 -0.06 0.02 0.00 0.06 -0.02 0.00 0.05 -0.02 0.00 16 1 0.06 0.02 0.00 0.06 0.02 0.00 -0.05 -0.02 0.00 40 41 42 A A A Frequencies -- 2764.4347 2781.9092 2788.6731 Red. masses -- 1.0802 1.0544 1.0546 Frc consts -- 4.8637 4.8076 4.8319 IR Inten -- 190.4339 238.8210 115.3036 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.04 -0.03 0.00 0.04 -0.03 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.00 0.00 -0.04 -0.03 0.00 0.04 0.03 0.00 5 1 0.01 -0.35 0.00 0.00 0.02 0.00 0.00 0.07 0.00 6 1 0.00 0.06 0.00 -0.01 0.52 0.00 -0.01 0.53 0.00 7 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 8 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 9 1 0.00 -0.06 0.00 0.01 0.52 0.00 -0.01 -0.53 0.00 10 6 0.05 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 11 6 0.05 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 12 1 0.01 0.35 0.00 0.00 0.02 0.00 0.00 -0.07 0.00 13 1 -0.54 0.27 0.00 -0.03 0.02 0.00 0.06 -0.03 0.00 14 1 -0.54 -0.27 0.00 0.03 0.02 0.00 0.06 0.03 0.00 15 1 -0.07 0.03 0.00 0.43 -0.19 0.00 -0.42 0.18 0.00 16 1 -0.07 -0.03 0.00 -0.43 -0.19 0.00 -0.42 -0.18 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 104.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 560.82766 766.084671326.91218 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15444 0.11306 0.06527 Rotational constants (GHZ): 3.21800 2.35580 1.36011 Zero-point vibrational energy 325780.3 (Joules/Mol) 77.86335 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 8.20 279.73 485.05 555.78 591.26 (Kelvin) 604.06 681.29 797.02 829.38 856.04 1018.27 1158.90 1176.35 1203.77 1288.82 1368.97 1372.85 1379.66 1415.41 1480.80 1491.72 1581.41 1674.18 1718.69 1824.47 1891.96 1913.73 1949.03 1982.82 2035.76 2468.59 2515.81 2515.92 2540.89 3923.48 3923.59 3949.42 3954.62 3964.71 3977.40 4002.54 4012.27 Zero-point correction= 0.124083 (Hartree/Particle) Thermal correction to Energy= 0.131217 Thermal correction to Enthalpy= 0.132161 Thermal correction to Gibbs Free Energy= 0.090739 Sum of electronic and zero-point Energies= 0.211374 Sum of electronic and thermal Energies= 0.218508 Sum of electronic and thermal Enthalpies= 0.219452 Sum of electronic and thermal Free Energies= 0.178030 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 82.340 27.506 87.180 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.837 Rotational 0.889 2.981 27.835 Vibrational 80.563 21.544 19.508 Vibration 1 0.593 1.987 9.129 Vibration 2 0.635 1.848 2.185 Vibration 3 0.718 1.601 1.226 Vibration 4 0.755 1.499 1.014 Vibration 5 0.775 1.446 0.923 Vibration 6 0.783 1.427 0.893 Vibration 7 0.830 1.309 0.728 Vibration 8 0.909 1.131 0.536 Vibration 9 0.933 1.082 0.492 Vibration 10 0.953 1.042 0.458 Q Log10(Q) Ln(Q) Total Bot 0.183214D-41 -41.737040 -96.103087 Total V=0 0.217332D+16 15.337124 35.315033 Vib (Bot) 0.162458D-54 -54.789258 -126.156929 Vib (Bot) 1 0.363674D+02 1.560712 3.593673 Vib (Bot) 2 0.102775D+01 0.011889 0.027376 Vib (Bot) 3 0.551783D+00 -0.258231 -0.594600 Vib (Bot) 4 0.465989D+00 -0.331624 -0.763593 Vib (Bot) 5 0.430216D+00 -0.366313 -0.843467 Vib (Bot) 6 0.418276D+00 -0.378537 -0.871613 Vib (Bot) 7 0.355155D+00 -0.449582 -1.035200 Vib (Bot) 8 0.282218D+00 -0.549416 -1.265077 Vib (Bot) 9 0.265284D+00 -0.576289 -1.326955 Vib (Bot) 10 0.252260D+00 -0.598152 -1.377296 Vib (V=0) 0.192711D+03 2.284906 5.261191 Vib (V=0) 1 0.368708D+02 1.566683 3.607421 Vib (V=0) 2 0.164293D+01 0.215618 0.496478 Vib (V=0) 3 0.124462D+01 0.095038 0.218833 Vib (V=0) 4 0.118348D+01 0.073161 0.168460 Vib (V=0) 5 0.115961D+01 0.064312 0.148084 Vib (V=0) 6 0.115189D+01 0.061409 0.141400 Vib (V=0) 7 0.111330D+01 0.046612 0.107327 Vib (V=0) 8 0.107415D+01 0.031064 0.071529 Vib (V=0) 9 0.106602D+01 0.027764 0.063929 Vib (V=0) 10 0.106003D+01 0.025319 0.058298 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.417251D+08 7.620397 17.546613 Rotational 0.270284D+06 5.431821 12.507229 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002334 0.000000375 -0.000000358 2 6 0.000000151 0.000003178 -0.000000224 3 6 0.000000129 -0.000003176 0.000000135 4 6 -0.000002336 -0.000000378 -0.000000156 5 1 0.000000666 0.000000284 -0.000000162 6 1 0.000000627 -0.000000492 0.000000096 7 6 -0.000000585 -0.000000062 0.000000299 8 6 -0.000000574 0.000000052 -0.000000112 9 1 0.000000627 0.000000496 0.000000118 10 6 0.000001416 0.000000151 -0.000000274 11 6 0.000001420 -0.000000151 0.000000216 12 1 0.000000666 -0.000000280 0.000000167 13 1 -0.000001157 -0.000000106 -0.000000083 14 1 -0.000001158 0.000000107 0.000000101 15 1 0.000001221 0.000000239 -0.000000007 16 1 0.000001221 -0.000000237 0.000000245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003178 RMS 0.000000967 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002506 RMS 0.000000527 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 --- 0.00002 0.00749 0.00976 0.01696 0.01841 Eigenvalues --- 0.02030 0.02121 0.02310 0.02338 0.02894 Eigenvalues --- 0.03045 0.04437 0.04448 0.08569 0.08590 Eigenvalues --- 0.10410 0.10591 0.10775 0.10935 0.11210 Eigenvalues --- 0.11225 0.14609 0.14737 0.15351 0.16556 Eigenvalues --- 0.18515 0.26236 0.26377 0.26901 0.26946 Eigenvalues --- 0.27529 0.27962 0.28032 0.28087 0.37884 Eigenvalues --- 0.38725 0.39902 0.42610 0.66343 0.71790 Eigenvalues --- 0.75016 0.76601 Angle between quadratic step and forces= 88.81 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00047517 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R2 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R3 2.04082 0.00000 0.00000 0.00001 0.00001 2.04082 R4 2.81088 0.00000 0.00000 0.00001 0.00001 2.81089 R5 2.78436 0.00000 0.00000 0.00000 0.00000 2.78435 R6 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R7 2.78436 0.00000 0.00000 0.00000 0.00000 2.78435 R8 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R9 2.04082 0.00000 0.00000 0.00001 0.00001 2.04082 R10 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R11 2.54499 0.00000 0.00000 0.00000 0.00000 2.54499 R12 2.54499 0.00000 0.00000 0.00000 0.00000 2.54499 R13 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R14 2.75557 0.00000 0.00000 0.00000 0.00000 2.75557 R15 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R16 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 A1 2.15341 0.00000 0.00000 0.00001 0.00001 2.15342 A2 2.15867 0.00000 0.00000 0.00000 0.00000 2.15867 A3 1.97111 0.00000 0.00000 -0.00001 -0.00001 1.97110 A4 2.14231 0.00000 0.00000 0.00000 0.00000 2.14230 A5 2.09612 0.00000 0.00000 0.00000 0.00000 2.09612 A6 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 A7 2.14231 0.00000 0.00000 0.00000 0.00000 2.14230 A8 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 A9 2.09612 0.00000 0.00000 0.00000 0.00000 2.09612 A10 2.15341 0.00000 0.00000 0.00001 0.00001 2.15342 A11 2.15867 0.00000 0.00000 0.00000 0.00000 2.15867 A12 1.97111 0.00000 0.00000 -0.00001 -0.00001 1.97110 A13 2.03050 0.00000 0.00000 0.00000 0.00000 2.03050 A14 2.13219 0.00000 0.00000 0.00000 0.00000 2.13219 A15 2.12049 0.00000 0.00000 0.00001 0.00001 2.12050 A16 2.13219 0.00000 0.00000 0.00000 0.00000 2.13219 A17 2.03050 0.00000 0.00000 0.00000 0.00000 2.03050 A18 2.12049 0.00000 0.00000 0.00001 0.00001 2.12050 A19 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A20 2.12941 0.00000 0.00000 0.00000 0.00000 2.12942 A21 2.04754 0.00000 0.00000 -0.00001 -0.00001 2.04754 A22 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A23 2.12941 0.00000 0.00000 0.00000 0.00000 2.12942 A24 2.04754 0.00000 0.00000 -0.00001 -0.00001 2.04754 D1 3.14159 0.00000 0.00000 0.00001 0.00001 3.14159 D2 -0.00007 0.00000 0.00000 0.00006 0.00006 -0.00001 D3 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D4 3.14151 0.00000 0.00000 0.00007 0.00007 3.14158 D5 -0.00093 0.00000 0.00000 0.00076 0.00076 -0.00017 D6 3.14073 0.00000 0.00000 0.00070 0.00070 3.14144 D7 3.14073 0.00000 0.00000 0.00071 0.00071 3.14144 D8 -0.00080 0.00000 0.00000 0.00065 0.00065 -0.00014 D9 0.00057 0.00000 0.00000 -0.00047 -0.00047 0.00010 D10 -3.14097 0.00000 0.00000 -0.00051 -0.00051 -3.14148 D11 -3.14108 0.00000 0.00000 -0.00042 -0.00042 -3.14150 D12 0.00056 0.00000 0.00000 -0.00046 -0.00046 0.00010 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -0.00003 0.00000 0.00000 0.00002 0.00002 0.00000 D15 -0.00007 0.00000 0.00000 0.00006 0.00006 -0.00001 D16 3.14150 0.00000 0.00000 0.00008 0.00008 3.14158 D17 0.00056 0.00000 0.00000 -0.00046 -0.00046 0.00010 D18 -3.14108 0.00000 0.00000 -0.00042 -0.00042 -3.14150 D19 -3.14097 0.00000 0.00000 -0.00051 -0.00051 -3.14148 D20 0.00058 0.00000 0.00000 -0.00047 -0.00047 0.00010 D21 -0.00004 0.00000 0.00000 0.00003 0.00003 -0.00001 D22 3.14155 0.00000 0.00000 0.00003 0.00003 3.14158 D23 -3.14157 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D24 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D25 -0.00003 0.00000 0.00000 0.00003 0.00003 -0.00001 D26 3.14155 0.00000 0.00000 0.00003 0.00003 3.14158 D27 -3.14157 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D28 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D29 -0.00025 0.00000 0.00000 0.00020 0.00020 -0.00004 D30 3.14135 0.00000 0.00000 0.00020 0.00020 3.14155 D31 3.14135 0.00000 0.00000 0.00020 0.00020 3.14155 D32 -0.00024 0.00000 0.00000 0.00019 0.00019 -0.00004 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001651 0.001800 YES RMS Displacement 0.000475 0.001200 YES Predicted change in Energy=-9.170233D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3436 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0795 -DE/DX = 0.0 ! ! R3 R(1,16) 1.08 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4875 -DE/DX = 0.0 ! ! R5 R(2,7) 1.4734 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3436 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4734 -DE/DX = 0.0 ! ! R8 R(4,9) 1.0795 -DE/DX = 0.0 ! ! R9 R(4,15) 1.08 -DE/DX = 0.0 ! ! R10 R(5,7) 1.09 -DE/DX = 0.0 ! ! R11 R(7,11) 1.3468 -DE/DX = 0.0 ! ! R12 R(8,10) 1.3468 -DE/DX = 0.0 ! ! R13 R(8,12) 1.09 -DE/DX = 0.0 ! ! R14 R(10,11) 1.4582 -DE/DX = 0.0 ! ! R15 R(10,13) 1.0887 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0887 -DE/DX = 0.0 ! ! A1 A(2,1,6) 123.3815 -DE/DX = 0.0 ! ! A2 A(2,1,16) 123.6825 -DE/DX = 0.0 ! ! A3 A(6,1,16) 112.936 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.7452 -DE/DX = 0.0 ! ! A5 A(1,2,7) 120.0985 -DE/DX = 0.0 ! ! A6 A(3,2,7) 117.1563 -DE/DX = 0.0 ! ! A7 A(2,3,4) 122.7452 -DE/DX = 0.0 ! ! A8 A(2,3,8) 117.1563 -DE/DX = 0.0 ! ! A9 A(4,3,8) 120.0985 -DE/DX = 0.0 ! ! A10 A(3,4,9) 123.3815 -DE/DX = 0.0 ! ! A11 A(3,4,15) 123.6825 -DE/DX = 0.0 ! ! A12 A(9,4,15) 112.936 -DE/DX = 0.0 ! ! A13 A(2,7,5) 116.3392 -DE/DX = 0.0 ! ! A14 A(2,7,11) 122.1657 -DE/DX = 0.0 ! ! A15 A(5,7,11) 121.495 -DE/DX = 0.0 ! ! A16 A(3,8,10) 122.1657 -DE/DX = 0.0 ! ! A17 A(3,8,12) 116.3392 -DE/DX = 0.0 ! ! A18 A(10,8,12) 121.495 -DE/DX = 0.0 ! ! A19 A(8,10,11) 120.678 -DE/DX = 0.0 ! ! A20 A(8,10,13) 122.0065 -DE/DX = 0.0 ! ! A21 A(11,10,13) 117.3155 -DE/DX = 0.0 ! ! A22 A(7,11,10) 120.678 -DE/DX = 0.0 ! ! A23 A(7,11,14) 122.0065 -DE/DX = 0.0 ! ! A24 A(10,11,14) 117.3155 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 179.9996 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) -0.0041 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -0.0013 -DE/DX = 0.0 ! ! D4 D(16,1,2,7) 179.995 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -0.0531 -DE/DX = 0.0 ! ! D6 D(1,2,3,8) 179.9507 -DE/DX = 0.0 ! ! D7 D(7,2,3,4) 179.9505 -DE/DX = 0.0 ! ! D8 D(7,2,3,8) -0.0457 -DE/DX = 0.0 ! ! D9 D(1,2,7,5) 0.0328 -DE/DX = 0.0 ! ! D10 D(1,2,7,11) -179.9642 -DE/DX = 0.0 ! ! D11 D(3,2,7,5) -179.9706 -DE/DX = 0.0 ! ! D12 D(3,2,7,11) 0.0323 -DE/DX = 0.0 ! ! D13 D(2,3,4,9) 179.9999 -DE/DX = 0.0 ! ! D14 D(2,3,4,15) -0.0014 -DE/DX = 0.0 ! ! D15 D(8,3,4,9) -0.0039 -DE/DX = 0.0 ! ! D16 D(8,3,4,15) 179.9947 -DE/DX = 0.0 ! ! D17 D(2,3,8,10) 0.0322 -DE/DX = 0.0 ! ! D18 D(2,3,8,12) -179.9707 -DE/DX = 0.0 ! ! D19 D(4,3,8,10) -179.9641 -DE/DX = 0.0 ! ! D20 D(4,3,8,12) 0.033 -DE/DX = 0.0 ! ! D21 D(2,7,11,10) -0.0021 -DE/DX = 0.0 ! ! D22 D(2,7,11,14) 179.9976 -DE/DX = 0.0 ! ! D23 D(5,7,11,10) -179.999 -DE/DX = 0.0 ! ! D24 D(5,7,11,14) 0.0007 -DE/DX = 0.0 ! ! D25 D(3,8,10,11) -0.002 -DE/DX = 0.0 ! ! D26 D(3,8,10,13) 179.9976 -DE/DX = 0.0 ! ! D27 D(12,8,10,11) -179.9989 -DE/DX = 0.0 ! ! D28 D(12,8,10,13) 0.0007 -DE/DX = 0.0 ! ! D29 D(8,10,11,7) -0.0142 -DE/DX = 0.0 ! ! D30 D(8,10,11,14) 179.9861 -DE/DX = 0.0 ! ! D31 D(13,10,11,7) 179.9862 -DE/DX = 0.0 ! ! D32 D(13,10,11,14) -0.0135 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-288|Freq|RPM6|ZDO|C8H8|SSS14|01-Feb-2018|0| |#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,1.7505114941,1.4704478218,-0.006505601|C,0.620428 8517,0.7437113137,-0.0035547048|C,0.6204128403,-0.7437240492,0.0035521 187|C,1.7504797955,-1.4704849641,0.0064986578|H,-0.6750039122,2.506116 0436,-0.0129927849|H,1.76251178,2.5498694695,-0.0116635021|C,-0.690559 2017,1.416210841,-0.0072908535|C,-0.6905897511,-1.4161952548,0.0072887 763|H,1.7624567789,-2.5499069008,0.0116514104|C,-1.8488527454,-0.72906 23015,0.0038266817|C,-1.8488370247,0.7291028846,-0.0038270761|H,-0.675 0579919,-2.5061008065,0.012989995|H,-2.8161479557,-1.2286316264,0.0065 630295|H,-2.8161214577,1.2286930655,-0.006563118|H,2.7403220602,-1.038 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Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 01 18:34:54 2018.