Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7924. 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 19-Nov-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=H:\y3com\exercise (2)\cyclohexadienepm6.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 -2.10526 -0.5418 0. C -0.7101 -0.5418 0. C -0.01257 0.66596 0. C -0.71022 1.87446 -0.0012 C -2.10504 1.87439 -0.00168 C -2.80265 0.66618 -0.00068 H -2.65502 -1.49411 0.00045 H -0.1606 -1.49431 0.00132 H 1.08028 0.66221 0.1224 H -0.30263 2.47566 0.7845 H -2.42154 2.42292 0.86078 H -3.90225 0.66636 -0.00086 H -2.42095 2.42116 -0.86548 H -0.49318 2.36396 -0.92758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 estimate D2E/DX2 ! ! R2 R(1,6) 1.3948 estimate D2E/DX2 ! ! R3 R(1,7) 1.0996 estimate D2E/DX2 ! ! R4 R(2,3) 1.3947 estimate D2E/DX2 ! ! R5 R(2,8) 1.0997 estimate D2E/DX2 ! ! R6 R(3,4) 1.3954 estimate D2E/DX2 ! ! R7 R(3,9) 1.0997 estimate D2E/DX2 ! ! R8 R(4,5) 1.3948 estimate D2E/DX2 ! ! R9 R(4,10) 1.07 estimate D2E/DX2 ! ! R10 R(4,14) 1.07 estimate D2E/DX2 ! ! R11 R(5,6) 1.3951 estimate D2E/DX2 ! ! R12 R(5,11) 1.07 estimate D2E/DX2 ! ! R13 R(5,13) 1.07 estimate D2E/DX2 ! ! R14 R(6,12) 1.0996 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9985 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.9972 estimate D2E/DX2 ! ! A3 A(6,1,7) 120.0043 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0086 estimate D2E/DX2 ! ! A5 A(1,2,8) 119.9808 estimate D2E/DX2 ! ! A6 A(3,2,8) 120.0106 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.9942 estimate D2E/DX2 ! ! A8 A(2,3,9) 119.6084 estimate D2E/DX2 ! ! A9 A(4,3,9) 119.993 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.994 estimate D2E/DX2 ! ! A11 A(3,4,10) 107.1891 estimate D2E/DX2 ! ! A12 A(3,4,14) 107.1891 estimate D2E/DX2 ! ! A13 A(5,4,10) 112.4087 estimate D2E/DX2 ! ! A14 A(5,4,14) 101.6871 estimate D2E/DX2 ! ! A15 A(10,4,14) 107.5441 estimate D2E/DX2 ! ! A16 A(4,5,6) 120.0047 estimate D2E/DX2 ! ! A17 A(4,5,11) 107.1866 estimate D2E/DX2 ! ! A18 A(4,5,13) 107.1866 estimate D2E/DX2 ! ! A19 A(6,5,11) 107.1866 estimate D2E/DX2 ! ! A20 A(6,5,13) 107.1866 estimate D2E/DX2 ! ! A21 A(11,5,13) 107.5423 estimate D2E/DX2 ! ! A22 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A23 A(1,6,12) 120.008 estimate D2E/DX2 ! ! A24 A(5,6,12) 119.992 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0323 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.9532 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.9729 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.052 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0149 estimate D2E/DX2 ! ! D6 D(2,1,6,12) 179.9892 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.9798 estimate D2E/DX2 ! ! D8 D(7,1,6,12) -0.0056 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.0568 estimate D2E/DX2 ! ! D10 D(1,2,3,9) 172.6447 estimate D2E/DX2 ! ! D11 D(8,2,3,4) -179.9777 estimate D2E/DX2 ! ! D12 D(8,2,3,9) -7.2762 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0341 estimate D2E/DX2 ! ! D14 D(2,3,4,10) 129.7733 estimate D2E/DX2 ! ! D15 D(2,3,4,14) -115.0141 estimate D2E/DX2 ! ! D16 D(9,3,4,5) -172.6391 estimate D2E/DX2 ! ! D17 D(9,3,4,10) -42.9 estimate D2E/DX2 ! ! D18 D(9,3,4,14) 72.3126 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 0.0131 estimate D2E/DX2 ! ! D20 D(3,4,5,11) 122.409 estimate D2E/DX2 ! ! D21 D(3,4,5,13) -122.3828 estimate D2E/DX2 ! ! D22 D(10,4,5,6) -127.3675 estimate D2E/DX2 ! ! D23 D(10,4,5,11) -4.9716 estimate D2E/DX2 ! ! D24 D(10,4,5,13) 110.2366 estimate D2E/DX2 ! ! D25 D(14,4,5,6) 117.9077 estimate D2E/DX2 ! ! D26 D(14,4,5,11) -119.6963 estimate D2E/DX2 ! ! D27 D(14,4,5,13) -4.4882 estimate D2E/DX2 ! ! D28 D(4,5,6,1) -0.0376 estimate D2E/DX2 ! ! D29 D(4,5,6,12) 179.9881 estimate D2E/DX2 ! ! D30 D(11,5,6,1) -122.4335 estimate D2E/DX2 ! ! D31 D(11,5,6,12) 57.5922 estimate D2E/DX2 ! ! D32 D(13,5,6,1) 122.3583 estimate D2E/DX2 ! ! D33 D(13,5,6,12) -57.616 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.105263 -0.541796 0.000000 2 6 0 -0.710103 -0.541796 0.000000 3 6 0 -0.012565 0.665955 0.000000 4 6 0 -0.710219 1.874464 -0.001199 5 6 0 -2.105044 1.874386 -0.001678 6 6 0 -2.802645 0.666180 -0.000682 7 1 0 -2.655022 -1.494113 0.000450 8 1 0 -0.160595 -1.494309 0.001315 9 1 0 1.080276 0.662208 0.122400 10 1 0 -0.302627 2.475662 0.784504 11 1 0 -2.421540 2.422923 0.860782 12 1 0 -3.902249 0.666363 -0.000862 13 1 0 -2.420947 2.421158 -0.865475 14 1 0 -0.493182 2.363959 -0.927584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.416205 1.394712 0.000000 4 C 2.790065 2.416260 1.395427 0.000000 5 C 2.416183 2.789946 2.416356 1.394825 0.000000 6 C 1.394829 2.416183 2.790080 2.416236 1.395138 7 H 1.099610 2.165553 3.412986 3.889675 3.413102 8 H 2.165414 1.099655 2.165330 3.413316 3.889601 9 H 3.407677 2.161033 1.099680 2.165806 3.410430 10 H 3.601388 3.144286 1.993645 1.070000 2.056289 11 H 3.103311 3.529805 3.103392 1.993097 1.070000 12 H 2.165365 3.413128 3.889684 3.412999 2.165471 13 H 3.102869 3.529183 3.103238 1.993097 1.070000 14 H 3.450019 3.057921 1.993645 1.070000 1.922260 6 7 8 9 10 6 C 0.000000 7 H 2.165331 0.000000 8 H 3.412938 2.494427 0.000000 9 H 3.884873 4.314747 2.490981 0.000000 10 H 3.184468 4.680557 4.048979 2.374746 0.000000 11 H 1.993366 4.017195 4.603831 3.988488 2.120941 12 H 1.099604 2.494641 4.320704 4.984051 4.104588 13 H 1.993366 4.016710 4.603411 4.040837 2.685644 14 H 3.012511 4.518796 3.982424 2.544444 1.726278 11 12 13 14 11 H 0.000000 12 H 2.453657 0.000000 13 H 1.726259 2.453797 0.000000 14 H 2.630645 3.919488 1.929613 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.262280 0.709836 -0.001238 2 6 0 1.276103 -0.685226 0.007893 3 6 0 0.075330 -1.394708 0.008303 4 6 0 -1.140029 -0.709097 0.000777 5 6 0 -1.153772 0.685634 -0.007872 6 6 0 0.047459 1.395177 -0.009276 7 1 0 2.209099 1.269010 -0.002009 8 1 0 2.234013 -1.225245 0.013452 9 1 0 0.090334 -2.488231 -0.106929 10 1 0 -1.734401 -1.127745 -0.784305 11 1 0 -1.702391 0.991045 -0.874267 12 1 0 0.036381 2.494703 -0.016293 13 1 0 -1.706672 1.001708 0.851953 14 1 0 -1.630594 -0.924949 0.926873 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4428202 5.3312876 2.7822686 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.385363924271 1.341395576845 -0.002338643353 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.411485631424 -1.294888860865 0.014916026217 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 0.142353121606 -2.635616293182 0.015689675164 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -2.154341970772 -1.339998294799 0.001469049727 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 C5 Shell 5 SP 6 bf 17 - 20 -2.180313188405 1.295660485887 -0.014875815470 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 C6 Shell 6 SP 6 bf 21 - 24 0.089684517926 2.636503247852 -0.017529400799 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 4.174592648726 2.398081865372 -0.003795896031 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 4.221672127769 -2.315376659996 0.025420686468 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 0.170706619070 -4.702075671182 -0.202067159709 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -3.277542447335 -2.131129901206 -1.482122424158 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 H11 Shell 11 S 6 bf 29 - 29 -3.217053196370 1.872804380739 -1.652125713440 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 H12 Shell 12 S 6 bf 30 - 30 0.068749539331 4.714305945122 -0.030789824067 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 31 - 31 -3.225142013041 1.892954267617 1.609958022880 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 -3.081375494442 -1.747899396895 1.751536959139 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 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 135.4882452548 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.902660540993E-01 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 1.0045 ********************************************************************** 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) Virtual (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 -- -1.14788 -0.98043 -0.96584 -0.79761 -0.77614 Alpha occ. eigenvalues -- -0.64335 -0.61678 -0.57602 -0.54828 -0.50798 Alpha occ. eigenvalues -- -0.49840 -0.46266 -0.42859 -0.42120 -0.40845 Alpha occ. eigenvalues -- -0.30088 Alpha virt. eigenvalues -- 0.01021 0.08043 0.15888 0.16123 0.18871 Alpha virt. eigenvalues -- 0.19272 0.19882 0.20391 0.21574 0.21828 Alpha virt. eigenvalues -- 0.22446 0.23057 0.23384 0.24102 0.24626 Alpha virt. eigenvalues -- 0.25489 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.14788 -0.98043 -0.96584 -0.79761 -0.77614 1 1 C 1S 0.21533 0.49499 0.20195 -0.32874 -0.21643 2 1PX -0.10552 -0.02252 -0.09836 0.01847 -0.22798 3 1PY -0.04008 -0.10643 0.14074 -0.22591 0.22278 4 1PZ 0.00025 0.00023 -0.00104 0.00067 -0.00425 5 2 C 1S 0.21528 0.49909 -0.19082 0.32768 -0.21850 6 1PX -0.10622 -0.02675 0.09537 -0.01489 -0.22340 7 1PY 0.03801 0.10290 0.14508 -0.22767 -0.22585 8 1PZ -0.00050 -0.00177 0.00066 -0.00024 -0.00386 9 3 C 1S 0.30738 0.17913 -0.45394 0.11185 0.37386 10 1PX -0.06806 0.20684 0.04569 0.32949 -0.04114 11 1PY 0.12092 0.05737 -0.00818 -0.00763 -0.12333 12 1PZ -0.00080 -0.00308 0.00563 -0.00276 -0.01497 13 4 C 1S 0.47920 -0.25186 -0.29768 -0.28646 -0.10264 14 1PX 0.06072 0.13042 -0.08806 0.05288 0.22164 15 1PY 0.09519 -0.07577 0.20093 0.17683 -0.20662 16 1PZ 0.00859 -0.00717 -0.00246 -0.00593 -0.01708 17 5 C 1S 0.48018 -0.25894 0.29075 0.28484 -0.10472 18 1PX 0.06246 0.12724 0.08686 -0.05530 0.21844 19 1PY -0.09311 0.07333 0.20499 0.17761 0.20912 20 1PZ 0.00533 -0.00457 -0.00269 -0.00568 -0.01128 21 6 C 1S 0.30809 0.16886 0.45753 -0.10966 0.37494 22 1PX -0.06614 0.20928 -0.04082 -0.32932 -0.04164 23 1PY -0.12223 -0.05314 -0.00968 -0.01289 0.12297 24 1PZ 0.00148 0.00000 -0.00032 -0.00219 -0.00363 25 7 H 1S 0.05091 0.19034 0.08502 -0.20360 -0.14614 26 8 H 1S 0.05090 0.19203 -0.08056 0.20303 -0.14745 27 9 H 1S 0.08730 0.05671 -0.20121 0.05943 0.24167 28 10 H 1S 0.18310 -0.13177 -0.14797 -0.18074 -0.06162 29 11 H 1S 0.18941 -0.13648 0.13871 0.17369 -0.07020 30 12 H 1S 0.08745 0.05158 0.20229 -0.05705 0.24207 31 13 H 1S 0.19451 -0.14138 0.13701 0.16922 -0.08136 32 14 H 1S 0.20131 -0.14001 -0.13396 -0.16271 -0.08881 6 7 8 9 10 O O O O O Eigenvalues -- -0.64335 -0.61678 -0.57602 -0.54828 -0.50798 1 1 C 1S -0.06206 -0.01815 0.23406 -0.00718 -0.02524 2 1PX -0.28947 0.00959 0.18162 -0.21024 0.29053 3 1PY -0.16803 0.03091 0.13390 0.34185 0.03456 4 1PZ 0.00896 0.11176 0.00723 -0.01456 -0.00706 5 2 C 1S -0.06006 0.01890 -0.23493 -0.00331 0.02160 6 1PX -0.29223 0.02178 -0.18712 -0.19883 -0.26967 7 1PY 0.16121 -0.04882 0.11856 -0.34807 0.01593 8 1PZ 0.01156 0.11167 0.00015 -0.00727 0.01346 9 3 C 1S -0.04769 0.00262 0.23721 0.00776 0.08813 10 1PX -0.01808 0.02735 -0.04510 0.40290 -0.00329 11 1PY 0.34306 -0.01220 -0.23358 -0.00934 0.45438 12 1PZ 0.03154 0.19845 -0.00839 -0.00696 0.04031 13 4 C 1S -0.00343 -0.00702 -0.18176 -0.00246 0.02691 14 1PX 0.26803 -0.02217 0.18492 -0.20871 0.26568 15 1PY 0.18513 -0.00030 0.07265 0.36184 0.02190 16 1PZ 0.05039 0.52509 0.03109 -0.01277 0.02291 17 5 C 1S -0.00381 -0.02996 0.17875 -0.00600 -0.02252 18 1PX 0.27120 -0.01451 -0.19050 -0.19829 -0.24351 19 1PY -0.17739 0.01178 0.06291 -0.36709 0.00026 20 1PZ 0.03680 0.53014 0.04307 -0.03821 -0.06165 21 6 C 1S -0.04689 0.02743 -0.23541 0.01259 -0.08646 22 1PX -0.01225 0.01205 0.05979 0.40290 -0.01781 23 1PY -0.34191 0.06476 -0.22962 0.02085 0.45592 24 1PZ 0.01509 0.19969 0.01898 -0.01819 -0.02955 25 7 H 1S -0.24448 0.00664 0.27221 -0.00972 0.18517 26 8 H 1S -0.24283 0.03765 -0.27044 -0.00425 -0.16845 27 9 H 1S -0.24519 -0.00349 0.28357 0.01509 -0.29482 28 10 H 1S -0.17514 -0.24998 -0.19285 -0.01145 -0.11879 29 11 H 1S -0.15262 -0.29140 0.14035 0.01548 0.11864 30 12 H 1S -0.24272 0.05510 -0.28136 0.01895 0.29578 31 13 H 1S -0.11621 0.27932 0.18918 -0.02892 0.04714 32 14 H 1S -0.08866 0.31097 -0.13396 0.00361 -0.06560 11 12 13 14 15 O O O O O Eigenvalues -- -0.49840 -0.46266 -0.42859 -0.42120 -0.40845 1 1 C 1S -0.06205 0.01221 -0.00942 0.01475 0.00061 2 1PX 0.29272 -0.05130 0.02543 0.33134 -0.00063 3 1PY 0.26625 -0.04007 -0.35512 -0.00657 -0.04756 4 1PZ -0.01604 -0.10349 -0.07337 0.00065 0.57224 5 2 C 1S -0.06462 -0.00002 -0.00899 -0.01467 -0.00455 6 1PX 0.32220 0.01377 0.02028 -0.33157 0.00967 7 1PY -0.26207 0.03804 0.35499 -0.00951 0.05407 8 1PZ 0.00248 0.10909 -0.09850 0.00856 0.56596 9 3 C 1S 0.00901 0.00493 0.01938 -0.01582 0.01570 10 1PX -0.14669 -0.00964 -0.03225 0.37322 -0.00809 11 1PY 0.00832 -0.07018 -0.31714 -0.03076 -0.07181 12 1PZ 0.01317 0.26749 -0.09532 0.01377 0.34179 13 4 C 1S 0.08035 -0.01797 0.00619 0.01741 0.00278 14 1PX 0.32043 -0.03769 0.01526 -0.36538 0.00190 15 1PY 0.26909 -0.03380 0.36275 0.02980 0.06289 16 1PZ 0.03444 0.48919 0.01447 0.01633 -0.14657 17 5 C 1S 0.08134 -0.01772 0.00462 -0.01762 0.00983 18 1PX 0.34493 -0.02056 0.01981 0.36378 0.00348 19 1PY -0.26148 0.04648 -0.36046 0.03363 -0.07135 20 1PZ -0.05188 -0.47781 0.02821 -0.01451 -0.14166 21 6 C 1S 0.01548 0.00632 0.02209 0.01612 0.00338 22 1PX -0.14407 0.01607 -0.03711 -0.37253 -0.00155 23 1PY -0.05022 -0.02781 0.32064 -0.03479 0.04582 24 1PZ -0.02919 -0.26320 -0.04411 -0.00824 0.35501 25 7 H 1S 0.25768 -0.04437 -0.13969 0.25337 -0.02186 26 8 H 1S 0.27273 -0.00492 -0.13811 -0.25509 -0.01653 27 9 H 1S -0.00212 0.03788 0.29469 0.01930 0.04741 28 10 H 1S -0.19020 -0.26267 -0.12693 0.16330 0.07377 29 11 H 1S -0.12129 0.30583 -0.11284 -0.14796 0.08560 30 12 H 1S -0.02685 -0.01796 0.29444 -0.01629 0.04181 31 13 H 1S -0.18617 -0.28156 -0.07754 -0.16827 -0.11469 32 14 H 1S -0.09993 0.32477 -0.06056 0.15135 -0.12295 16 17 18 19 20 O V V V V Eigenvalues -- -0.30088 0.01021 0.08043 0.15888 0.16123 1 1 C 1S -0.00230 0.00307 0.00236 0.00425 -0.04462 2 1PX -0.00189 0.00201 -0.00047 -0.05437 0.19974 3 1PY 0.01238 -0.01011 -0.00232 0.19060 -0.03982 4 1PZ 0.39959 -0.39349 0.57188 0.00535 0.00193 5 2 C 1S 0.00345 -0.00216 -0.00101 -0.00174 -0.04362 6 1PX -0.00343 0.00348 0.00182 0.04221 0.19975 7 1PY -0.00908 0.00051 -0.00440 0.18968 0.05310 8 1PZ -0.40232 -0.39494 -0.57023 -0.01924 -0.00459 9 3 C 1S -0.01811 0.02177 0.01746 0.07022 -0.12320 10 1PX 0.00414 -0.00473 -0.00467 -0.05707 0.42094 11 1PY 0.03273 -0.03365 -0.02697 0.19686 -0.08106 12 1PZ -0.50749 0.57099 0.40074 0.04170 0.00880 13 4 C 1S 0.00268 -0.00294 -0.00695 0.12667 0.06969 14 1PX -0.00097 -0.00522 -0.00457 -0.02809 0.38823 15 1PY -0.01056 0.00178 -0.00811 0.56883 -0.07547 16 1PZ 0.18430 -0.03732 -0.00700 -0.06768 -0.01138 17 5 C 1S -0.01225 0.00908 0.00988 -0.12921 0.06507 18 1PX -0.00132 0.00003 0.00092 -0.00460 0.39036 19 1PY 0.02669 -0.01802 -0.02073 0.56822 0.10949 20 1PZ -0.18258 -0.03683 0.00788 -0.01636 -0.00524 21 6 C 1S -0.00031 0.00128 0.00110 -0.06048 -0.12679 22 1PX -0.00323 -0.00209 0.00007 0.03268 0.42400 23 1PY -0.00138 0.00369 -0.00508 0.19741 0.10034 24 1PZ 0.50858 0.57153 -0.40450 -0.00380 0.00141 25 7 H 1S 0.00308 -0.00177 -0.00025 -0.07745 -0.16920 26 8 H 1S 0.00265 -0.00284 -0.00250 0.08403 -0.16500 27 9 H 1S -0.00001 -0.01638 -0.02046 0.19954 0.01628 28 10 H 1S -0.13652 0.07870 0.06434 0.07945 0.18156 29 11 H 1S 0.15385 0.08683 -0.07238 -0.13230 0.16925 30 12 H 1S -0.00720 0.00366 0.00453 -0.20515 0.00591 31 13 H 1S -0.15043 -0.08932 0.07363 -0.09611 0.17353 32 14 H 1S 0.16517 -0.09763 -0.08026 0.13150 0.17039 21 22 23 24 25 V V V V V Eigenvalues -- 0.18871 0.19272 0.19882 0.20391 0.21574 1 1 C 1S 0.07704 -0.17165 -0.09217 -0.12375 -0.17992 2 1PX -0.21213 -0.01450 0.00988 0.39887 -0.01425 3 1PY 0.19877 0.45607 0.20022 -0.08432 -0.10746 4 1PZ -0.00167 0.00326 -0.02189 0.00171 -0.00266 5 2 C 1S -0.07652 0.16597 0.10343 -0.11849 -0.20662 6 1PX 0.20929 0.00748 -0.01995 0.39399 -0.01036 7 1PY 0.20281 0.45809 0.19698 0.08931 0.10447 8 1PZ -0.00616 0.00794 -0.01757 0.00274 -0.00586 9 3 C 1S -0.09022 0.04566 0.03603 0.38134 -0.09707 10 1PX 0.45581 0.00990 -0.02570 0.12945 0.06052 11 1PY -0.01291 0.19451 0.03151 0.22185 0.40453 12 1PZ 0.01627 -0.02784 0.06459 -0.00976 0.03039 13 4 C 1S 0.10885 -0.12496 -0.05610 -0.03935 -0.12003 14 1PX 0.38096 -0.16979 -0.12326 -0.20927 -0.00893 15 1PY -0.10868 -0.20165 -0.14529 0.03142 0.02791 16 1PZ -0.03881 0.22619 -0.37389 0.00124 0.02836 17 5 C 1S -0.10995 0.13222 0.03668 -0.04150 -0.11462 18 1PX -0.37756 0.17772 0.11805 -0.21072 -0.00366 19 1PY -0.11374 -0.21045 -0.12754 -0.03857 -0.02107 20 1PZ -0.02032 0.16145 -0.40711 0.00257 -0.08003 21 6 C 1S 0.09072 -0.05621 -0.00867 0.38972 -0.11878 22 1PX -0.45392 -0.00850 0.00822 0.13567 0.06179 23 1PY -0.01988 0.17362 0.07822 -0.21808 -0.40220 24 1PZ 0.00169 -0.02897 0.07038 0.00100 0.01524 25 7 H 1S 0.02681 -0.09424 -0.03954 -0.20684 0.19404 26 8 H 1S -0.02856 0.09776 0.03502 -0.21033 0.20911 27 9 H 1S 0.06119 0.16419 0.01385 -0.08079 0.43610 28 10 H 1S 0.07528 0.10555 -0.38802 -0.07035 0.10664 29 11 H 1S -0.11460 0.21267 -0.28871 -0.06298 0.01437 30 12 H 1S -0.06338 -0.13829 -0.07346 -0.08666 0.45083 31 13 H 1S -0.07890 -0.07671 0.42080 -0.06532 0.13925 32 14 H 1S 0.12294 -0.25946 0.29395 -0.06081 0.05187 26 27 28 29 30 V V V V V Eigenvalues -- 0.21828 0.22446 0.23057 0.23384 0.24102 1 1 C 1S 0.37996 -0.08092 -0.23366 0.33349 0.06551 2 1PX -0.05165 -0.01129 -0.10619 0.16390 -0.42299 3 1PY 0.08594 0.01315 -0.22143 -0.18749 -0.16105 4 1PZ -0.00244 0.03406 -0.00225 0.00506 0.00039 5 2 C 1S -0.36567 -0.00817 -0.26682 -0.31879 -0.06397 6 1PX 0.05984 -0.01660 -0.11719 -0.15569 0.42708 7 1PY 0.07782 0.07541 0.19898 -0.20325 -0.15371 8 1PZ 0.00553 -0.03449 0.00548 -0.00742 0.00092 9 3 C 1S 0.37423 0.02239 0.22929 -0.19197 0.16622 10 1PX 0.12727 0.00750 0.06265 0.06382 0.08477 11 1PY -0.02835 0.00497 -0.12028 0.26600 0.21552 12 1PZ -0.02612 0.07092 -0.02742 0.03074 0.00320 13 4 C 1S -0.09049 -0.02652 -0.18320 0.07634 0.09307 14 1PX -0.12604 -0.02542 0.06078 -0.03753 -0.21231 15 1PY 0.01424 -0.02438 0.11434 -0.12907 -0.01782 16 1PZ -0.00148 -0.46582 0.04961 -0.03417 0.00443 17 5 C 1S 0.09946 -0.05101 -0.18057 -0.07237 -0.09569 18 1PX 0.12163 0.02746 0.05905 0.03756 0.21304 19 1PY 0.01979 -0.02072 -0.11301 -0.12255 -0.01551 20 1PZ -0.00424 0.47185 -0.03261 0.02726 0.00678 21 6 C 1S -0.36575 -0.00417 0.23554 0.17728 -0.16465 22 1PX -0.12888 0.01361 0.05300 -0.07624 -0.09106 23 1PY -0.01441 -0.06150 0.14257 0.25577 0.21466 24 1PZ 0.00115 -0.07150 0.00424 -0.00571 -0.00240 25 7 H 1S -0.30047 0.06082 0.34230 -0.26925 0.32381 26 8 H 1S 0.27794 0.05201 0.36233 0.25064 -0.32605 27 9 H 1S -0.30735 -0.00335 -0.26514 0.34188 0.06709 28 10 H 1S 0.01095 -0.33406 0.21083 -0.13168 -0.15336 29 11 H 1S -0.02631 0.40722 0.13725 0.11344 0.15290 30 12 H 1S 0.28442 0.05361 -0.28387 -0.32300 -0.06927 31 13 H 1S -0.02020 -0.31278 0.18136 0.07596 0.14661 32 14 H 1S 0.01955 0.37437 0.10936 -0.06494 -0.14220 31 32 V V Eigenvalues -- 0.24626 0.25489 1 1 C 1S -0.17921 0.04705 2 1PX -0.06958 -0.09988 3 1PY -0.15289 -0.12255 4 1PZ 0.00110 0.00117 5 2 C 1S -0.18217 -0.04762 6 1PX -0.07212 0.10228 7 1PY 0.15097 -0.12013 8 1PZ -0.00157 -0.00228 9 3 C 1S -0.03128 0.03967 10 1PX 0.24988 -0.09722 11 1PY -0.04473 0.20375 12 1PZ 0.00054 0.01219 13 4 C 1S 0.36557 -0.47608 14 1PX -0.07190 0.06826 15 1PY -0.21583 -0.08776 16 1PZ 0.00158 -0.05610 17 5 C 1S 0.36081 0.47776 18 1PX -0.07223 -0.06957 19 1PY 0.20995 -0.08345 20 1PZ -0.00130 0.00243 21 6 C 1S -0.03059 -0.04059 22 1PX 0.24595 0.09393 23 1PY 0.05180 0.20436 24 1PZ 0.00037 -0.00066 25 7 H 1S 0.22088 0.08223 26 8 H 1S 0.22230 -0.08178 27 9 H 1S -0.01322 0.11595 28 10 H 1S -0.28994 0.24441 29 11 H 1S -0.26818 -0.27702 30 12 H 1S -0.01550 -0.11396 31 13 H 1S -0.25992 -0.28669 32 14 H 1S -0.24883 0.31612 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10209 2 1PX 0.05976 1.03574 3 1PY 0.03444 0.03608 0.99929 4 1PZ -0.00018 -0.00059 0.00015 1.03277 5 2 C 1S 0.29235 -0.00293 -0.49226 0.00349 1.10222 6 1PX -0.01265 0.10324 0.00253 -0.00013 0.06015 7 1PY 0.49235 0.01218 -0.64417 0.00803 -0.03351 8 1PZ 0.00113 -0.00010 -0.00336 0.34323 -0.00403 9 3 C 1S 0.00158 0.00711 0.00552 -0.00083 0.29113 10 1PX -0.00084 0.01106 0.01954 0.00018 0.42391 11 1PY -0.00823 -0.01077 0.01406 -0.00023 0.25554 12 1PZ 0.00004 0.00079 0.00235 -0.01164 0.00160 13 4 C 1S -0.02618 0.01821 0.00673 0.00223 0.00136 14 1PX -0.01906 0.00334 0.01861 -0.00048 -0.01032 15 1PY -0.01499 0.02349 -0.01905 0.00376 -0.00581 16 1PZ 0.00202 -0.00155 -0.00094 -0.00600 -0.00128 17 5 C 1S 0.00133 0.00542 0.00520 -0.00108 -0.02610 18 1PX -0.01035 0.02388 -0.01467 -0.00027 -0.01942 19 1PY 0.00546 0.01360 0.00876 0.00044 0.01465 20 1PZ -0.00021 0.00063 -0.00134 -0.08978 -0.00039 21 6 C 1S 0.29155 -0.43079 0.23329 -0.00272 0.00143 22 1PX 0.42893 -0.46607 0.32792 -0.00619 -0.00102 23 1PY -0.24609 0.31212 -0.07400 0.00846 0.00812 24 1PZ 0.00092 -0.00636 0.01285 0.92078 0.00167 25 7 H 1S 0.56716 0.69153 0.40664 -0.00120 -0.01832 26 8 H 1S -0.01835 0.00228 0.02060 -0.00014 0.56714 27 9 H 1S 0.04302 0.00044 -0.06504 0.00443 -0.01846 28 10 H 1S 0.00596 -0.00205 -0.00097 -0.00455 0.02987 29 11 H 1S 0.02736 -0.03338 0.02146 0.11048 0.00559 30 12 H 1S -0.01868 0.02051 -0.01032 0.00013 0.04308 31 13 H 1S 0.02726 -0.03223 0.01872 -0.11214 0.00505 32 14 H 1S 0.00470 -0.00142 -0.00146 0.00401 0.02452 6 7 8 9 10 6 1PX 1.03765 7 1PY -0.03513 0.99802 8 1PZ 0.00438 0.00539 1.03341 9 3 C 1S -0.42559 -0.24152 0.02670 1.10518 10 1PX -0.45292 -0.33536 -0.00329 0.00366 0.97447 11 1PY -0.32061 -0.08744 -0.04281 -0.07056 0.00697 12 1PZ -0.00449 -0.00442 0.91903 0.01038 0.00104 13 4 C 1S 0.00550 -0.00510 -0.00345 0.25350 -0.37363 14 1PX 0.02402 0.01509 -0.00386 0.46484 -0.51030 15 1PY -0.01318 0.00887 0.00420 -0.21971 0.30520 16 1PZ 0.00172 0.00078 -0.09047 0.00160 0.00242 17 5 C 1S 0.01824 -0.00636 0.01056 0.00761 -0.00912 18 1PX 0.00422 -0.01820 0.00179 -0.01081 0.01546 19 1PY -0.02299 -0.01988 -0.01951 -0.00230 -0.00730 20 1PZ 0.00041 0.00046 -0.00550 0.00069 0.00028 21 6 C 1S 0.00728 -0.00551 0.00077 -0.03098 0.00764 22 1PX 0.01131 -0.01966 0.00041 0.00726 -0.03498 23 1PY 0.01065 0.01378 0.00071 0.02220 -0.00656 24 1PZ -0.00175 -0.00250 -0.01196 -0.01073 0.00164 25 7 H 1S 0.00258 -0.02068 -0.00212 0.04245 0.05680 26 8 H 1S 0.69952 -0.39270 0.00073 -0.01933 -0.01714 27 9 H 1S 0.02007 0.01031 -0.01276 0.56946 0.00418 28 10 H 1S -0.03577 -0.02266 0.10057 0.00713 -0.01677 29 11 H 1S -0.00205 0.00071 -0.00574 0.02700 -0.03430 30 12 H 1S -0.00090 0.06519 0.00324 0.01204 -0.00278 31 13 H 1S -0.00141 0.00154 0.00373 0.02975 -0.03538 32 14 H 1S -0.02865 -0.01857 -0.12076 0.01186 -0.01855 11 12 13 14 15 11 1PY 1.04989 12 1PZ 0.00055 0.99553 13 4 C 1S 0.22742 -0.00468 1.03048 14 1PX 0.34209 -0.00191 -0.04398 1.07776 15 1PY -0.06688 -0.01075 -0.02712 0.03479 1.02038 16 1PZ -0.01127 0.18669 -0.00863 -0.00307 -0.00407 17 5 C 1S -0.00282 -0.00075 0.22327 0.04573 0.45953 18 1PX 0.00618 -0.00042 0.05545 0.10278 0.05981 19 1PY 0.01164 0.00408 -0.46014 -0.04276 -0.70518 20 1PZ -0.00184 0.03364 -0.00499 0.00373 0.00251 21 6 C 1S -0.02224 0.00038 0.00759 -0.01079 0.00226 22 1PX 0.00546 0.00122 -0.00923 0.01539 0.00710 23 1PY 0.01456 -0.00431 0.00280 -0.00608 0.01177 24 1PZ 0.01865 -0.32904 0.00092 0.00271 -0.00185 25 7 H 1S 0.03217 0.00150 0.01158 0.00530 0.00613 26 8 H 1S -0.01418 0.00163 0.03771 0.06424 -0.02915 27 9 H 1S -0.79869 -0.05892 -0.02317 -0.02426 0.01396 28 10 H 1S 0.00247 -0.04261 0.49730 -0.46972 -0.30410 29 11 H 1S 0.02040 -0.03484 0.00729 -0.00627 0.01426 30 12 H 1S 0.00676 -0.00126 0.03898 0.00757 0.07061 31 13 H 1S 0.01710 0.03706 -0.00146 -0.00078 0.01372 32 14 H 1S 0.00401 0.05247 0.47305 -0.39404 -0.19748 16 17 18 19 20 16 1PZ 1.15358 17 5 C 1S -0.03045 1.03036 18 1PX 0.00076 -0.04430 1.07844 19 1PY 0.04377 0.02596 -0.03339 1.01813 20 1PZ 0.06542 0.00259 0.00200 -0.00476 1.15029 21 6 C 1S 0.00158 0.25380 0.46050 0.22836 -0.00059 22 1PX -0.00276 -0.36898 -0.49731 -0.31319 0.00063 23 1PY -0.00217 -0.23480 -0.35127 -0.07971 0.00094 24 1PZ 0.03403 -0.00402 -0.00039 0.01091 0.18563 25 7 H 1S -0.00075 0.03770 0.06364 0.03037 -0.00013 26 8 H 1S -0.00076 0.01155 0.00547 -0.00603 -0.00018 27 9 H 1S 0.00025 0.03856 0.00909 -0.07019 -0.00010 28 10 H 1S -0.62769 -0.00292 -0.00093 -0.00401 0.01617 29 11 H 1S 0.01161 0.48168 -0.43674 0.24682 -0.68397 30 12 H 1S -0.00520 -0.02332 -0.02402 -0.01390 0.00078 31 13 H 1S -0.01610 0.48947 -0.43960 0.24227 0.67916 32 14 H 1S 0.72827 0.01078 -0.00598 -0.02599 -0.00582 21 22 23 24 25 21 6 C 1S 1.10483 22 1PX 0.00254 0.97544 23 1PY 0.06979 -0.00842 1.04936 24 1PZ -0.00073 -0.00034 -0.00108 0.99703 25 7 H 1S -0.01935 -0.01750 0.01382 0.00114 0.85945 26 8 H 1S 0.04253 0.05747 -0.03091 0.00195 -0.01424 27 9 H 1S 0.01205 -0.00273 -0.00670 0.00473 -0.01290 28 10 H 1S 0.03115 -0.03814 -0.02313 -0.03173 0.00791 29 11 H 1S 0.00978 -0.01818 -0.00472 -0.04726 -0.00439 30 12 H 1S 0.56974 -0.01335 0.80055 -0.00787 -0.01380 31 13 H 1S 0.00878 -0.01651 -0.00275 0.04809 -0.00478 32 14 H 1S 0.02543 -0.03056 -0.01574 0.04065 0.00651 26 27 28 29 30 26 8 H 1S 0.85933 27 9 H 1S -0.01377 0.86370 28 10 H 1S -0.00525 -0.00735 0.85175 29 11 H 1S 0.00738 -0.00494 -0.03696 0.84985 30 12 H 1S -0.01294 0.01079 -0.00764 -0.00603 0.86368 31 13 H 1S 0.00712 -0.00637 0.04196 0.03088 -0.00379 32 14 H 1S -0.00383 -0.00145 0.03175 0.04757 -0.00340 31 32 31 13 H 1S 0.85254 32 14 H 1S -0.03088 0.84738 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10209 2 1PX 0.00000 1.03574 3 1PY 0.00000 0.00000 0.99929 4 1PZ 0.00000 0.00000 0.00000 1.03277 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10222 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.03765 7 1PY 0.00000 0.99802 8 1PZ 0.00000 0.00000 1.03341 9 3 C 1S 0.00000 0.00000 0.00000 1.10518 10 1PX 0.00000 0.00000 0.00000 0.00000 0.97447 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.04989 12 1PZ 0.00000 0.99553 13 4 C 1S 0.00000 0.00000 1.03048 14 1PX 0.00000 0.00000 0.00000 1.07776 15 1PY 0.00000 0.00000 0.00000 0.00000 1.02038 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.15358 17 5 C 1S 0.00000 1.03036 18 1PX 0.00000 0.00000 1.07844 19 1PY 0.00000 0.00000 0.00000 1.01813 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.15029 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.10483 22 1PX 0.00000 0.97544 23 1PY 0.00000 0.00000 1.04936 24 1PZ 0.00000 0.00000 0.00000 0.99703 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.85945 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.85933 27 9 H 1S 0.00000 0.86370 28 10 H 1S 0.00000 0.00000 0.85175 29 11 H 1S 0.00000 0.00000 0.00000 0.84985 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86368 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 31 13 H 1S 0.85254 32 14 H 1S 0.00000 0.84738 Gross orbital populations: 1 1 1 C 1S 1.10209 2 1PX 1.03574 3 1PY 0.99929 4 1PZ 1.03277 5 2 C 1S 1.10222 6 1PX 1.03765 7 1PY 0.99802 8 1PZ 1.03341 9 3 C 1S 1.10518 10 1PX 0.97447 11 1PY 1.04989 12 1PZ 0.99553 13 4 C 1S 1.03048 14 1PX 1.07776 15 1PY 1.02038 16 1PZ 1.15358 17 5 C 1S 1.03036 18 1PX 1.07844 19 1PY 1.01813 20 1PZ 1.15029 21 6 C 1S 1.10483 22 1PX 0.97544 23 1PY 1.04936 24 1PZ 0.99703 25 7 H 1S 0.85945 26 8 H 1S 0.85933 27 9 H 1S 0.86370 28 10 H 1S 0.85175 29 11 H 1S 0.84985 30 12 H 1S 0.86368 31 13 H 1S 0.85254 32 14 H 1S 0.84738 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169887 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.171299 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.125074 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.282195 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.277209 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.126663 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.859448 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859328 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.863696 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.851751 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849850 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.863683 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 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.852538 0.000000 14 H 0.000000 0.847380 Mulliken charges: 1 1 C -0.169887 2 C -0.171299 3 C -0.125074 4 C -0.282195 5 C -0.277209 6 C -0.126663 7 H 0.140552 8 H 0.140672 9 H 0.136304 10 H 0.148249 11 H 0.150150 12 H 0.136317 13 H 0.147462 14 H 0.152620 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.029335 2 C -0.030627 3 C 0.011229 4 C 0.018674 5 C 0.020404 6 C 0.009654 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0007 Y= 0.0021 Z= 0.0279 Tot= 1.0011 N-N= 1.354882452548D+02 E-N=-2.307372695200D+02 KE=-1.989768755739D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.147881 -1.152730 2 O -0.980431 -0.982721 3 O -0.965837 -0.965149 4 O -0.797614 -0.782273 5 O -0.776138 -0.758890 6 O -0.643353 -0.627165 7 O -0.616775 -0.606566 8 O -0.576023 -0.607546 9 O -0.548283 -0.463355 10 O -0.507981 -0.494267 11 O -0.498401 -0.480304 12 O -0.462663 -0.470027 13 O -0.428595 -0.414042 14 O -0.421199 -0.401845 15 O -0.408448 -0.410984 16 O -0.300879 -0.330979 17 V 0.010212 -0.271473 18 V 0.080430 -0.225520 19 V 0.158884 -0.170469 20 V 0.161233 -0.179480 21 V 0.188707 -0.139494 22 V 0.192720 -0.174044 23 V 0.198821 -0.219255 24 V 0.203908 -0.181710 25 V 0.215738 -0.218681 26 V 0.218277 -0.239958 27 V 0.224461 -0.203763 28 V 0.230569 -0.229271 29 V 0.233843 -0.203709 30 V 0.241016 -0.166969 31 V 0.246261 -0.194929 32 V 0.254894 -0.202971 Total kinetic energy from orbitals=-1.989768755739D+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 -0.075549481 0.027053659 -0.002007256 2 6 0.075099374 0.026615691 -0.001213158 3 6 0.025416316 -0.130476861 0.012121920 4 6 0.086783493 0.051383245 -0.008094957 5 6 -0.087114679 0.052439037 0.011184696 6 6 -0.025939096 -0.131052102 0.000065578 7 1 0.003388269 0.005080338 0.000123749 8 1 -0.003387637 0.005100919 0.000430940 9 1 -0.004654428 0.000282559 -0.005515873 10 1 0.011962943 0.023115776 0.021843371 11 1 -0.018487902 0.023490384 0.025514277 12 1 0.005357929 -0.000023535 0.000431865 13 1 -0.018440553 0.023270424 -0.024697344 14 1 0.025565452 0.023720466 -0.030187808 ------------------------------------------------------------------- Cartesian Forces: Max 0.131052102 RMS 0.042435785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.157486317 RMS 0.029639244 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02152 0.02154 0.02155 0.02155 0.02156 Eigenvalues --- 0.02157 0.02179 0.04336 0.04584 0.06603 Eigenvalues --- 0.06808 0.10741 0.11025 0.11365 0.13298 Eigenvalues --- 0.15871 0.16000 0.16000 0.16000 0.22001 Eigenvalues --- 0.22028 0.22110 0.33718 0.33720 0.33725 Eigenvalues --- 0.33726 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.42150 0.42216 0.46412 0.46453 0.46466 Eigenvalues --- 0.46497 RFO step: Lambda=-1.15033739D-01 EMin= 2.15222140D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.651 Iteration 1 RMS(Cart)= 0.05761825 RMS(Int)= 0.00083790 Iteration 2 RMS(Cart)= 0.00099414 RMS(Int)= 0.00027619 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00027619 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 0.05930 0.00000 0.05988 0.05944 2.69591 R2 2.63584 -0.03426 0.00000 -0.04177 -0.04200 2.59384 R3 2.07796 -0.00609 0.00000 -0.00877 -0.00877 2.06920 R4 2.63562 -0.03367 0.00000 -0.04112 -0.04135 2.59427 R5 2.07805 -0.00611 0.00000 -0.00879 -0.00879 2.06926 R6 2.63697 0.10188 0.00000 0.11783 0.11804 2.75501 R7 2.07809 -0.00524 0.00000 -0.00754 -0.00754 2.07056 R8 2.63584 0.15749 0.00000 0.18337 0.18381 2.81964 R9 2.02201 0.03358 0.00000 0.04483 0.04483 2.06684 R10 2.02201 0.04217 0.00000 0.05630 0.05630 2.07831 R11 2.63643 0.10241 0.00000 0.11835 0.11855 2.75498 R12 2.02201 0.03808 0.00000 0.05083 0.05083 2.07284 R13 2.02201 0.03727 0.00000 0.04976 0.04976 2.07177 R14 2.07795 -0.00536 0.00000 -0.00771 -0.00771 2.07024 A1 2.09437 0.02012 0.00000 0.02063 0.01987 2.11423 A2 2.09435 -0.01047 0.00000 -0.01128 -0.01091 2.08344 A3 2.09447 -0.00965 0.00000 -0.00934 -0.00897 2.08550 A4 2.09455 0.02013 0.00000 0.02059 0.01984 2.11438 A5 2.09406 -0.01046 0.00000 -0.01125 -0.01087 2.08319 A6 2.09458 -0.00966 0.00000 -0.00935 -0.00897 2.08561 A7 2.09429 0.01097 0.00000 0.02059 0.02047 2.11476 A8 2.08756 -0.00535 0.00000 -0.00948 -0.00948 2.07808 A9 2.09427 -0.00530 0.00000 -0.00968 -0.00963 2.08464 A10 2.09429 -0.03101 0.00000 -0.04107 -0.04030 2.05399 A11 1.87080 0.01265 0.00000 0.01570 0.01530 1.88610 A12 1.87080 0.00160 0.00000 -0.00357 -0.00313 1.86767 A13 1.96190 0.00648 0.00000 0.00257 0.00227 1.96417 A14 1.77477 0.02083 0.00000 0.04933 0.04920 1.82397 A15 1.87700 -0.00976 0.00000 -0.02235 -0.02246 1.85454 A16 2.09448 -0.03137 0.00000 -0.04167 -0.04082 2.05366 A17 1.87076 0.01333 0.00000 0.02497 0.02482 1.89558 A18 1.87076 0.01351 0.00000 0.02460 0.02423 1.89499 A19 1.87076 0.00810 0.00000 0.00836 0.00842 1.87918 A20 1.87076 0.00651 0.00000 0.00448 0.00453 1.87529 A21 1.87697 -0.00928 0.00000 -0.02103 -0.02126 1.85571 A22 2.09440 0.01117 0.00000 0.02092 0.02081 2.11521 A23 2.09453 -0.00561 0.00000 -0.01052 -0.01046 2.08407 A24 2.09426 -0.00556 0.00000 -0.01041 -0.01035 2.08390 D1 0.00056 -0.00035 0.00000 -0.00175 -0.00190 -0.00134 D2 3.14078 -0.00139 0.00000 -0.00513 -0.00537 3.13541 D3 -3.14112 0.00086 0.00000 0.00320 0.00321 -3.13791 D4 -0.00091 -0.00018 0.00000 -0.00018 -0.00026 -0.00117 D5 0.00026 0.00164 0.00000 0.00658 0.00667 0.00693 D6 3.14140 0.00123 0.00000 0.00527 0.00542 -3.13636 D7 -3.14124 0.00043 0.00000 0.00162 0.00156 -3.13968 D8 -0.00010 0.00002 0.00000 0.00031 0.00031 0.00021 D9 -0.00099 -0.00267 0.00000 -0.01022 -0.01050 -0.01149 D10 3.01322 -0.00020 0.00000 0.00189 0.00166 3.01488 D11 -3.14120 -0.00163 0.00000 -0.00684 -0.00703 3.13496 D12 -0.12699 0.00084 0.00000 0.00527 0.00514 -0.12186 D13 0.00060 0.00441 0.00000 0.01737 0.01731 0.01791 D14 2.26497 -0.00078 0.00000 0.00070 0.00073 2.26570 D15 -2.00738 -0.00510 0.00000 -0.01918 -0.01936 -2.02673 D16 -3.01312 0.00193 0.00000 0.00519 0.00508 -3.00804 D17 -0.74875 -0.00326 0.00000 -0.01148 -0.01150 -0.76025 D18 1.26209 -0.00758 0.00000 -0.03137 -0.03159 1.23051 D19 0.00023 -0.00315 0.00000 -0.01259 -0.01229 -0.01206 D20 2.13644 -0.00332 0.00000 -0.00971 -0.00950 2.12694 D21 -2.13598 -0.00096 0.00000 -0.00983 -0.00937 -2.14535 D22 -2.22298 0.00087 0.00000 0.00058 0.00049 -2.22249 D23 -0.08677 0.00070 0.00000 0.00345 0.00328 -0.08349 D24 1.92399 0.00306 0.00000 0.00334 0.00341 1.92741 D25 2.05788 -0.00196 0.00000 -0.00168 -0.00193 2.05595 D26 -2.08910 -0.00213 0.00000 0.00119 0.00086 -2.08824 D27 -0.07833 0.00023 0.00000 0.00108 0.00100 -0.07734 D28 -0.00066 0.00014 0.00000 0.00062 0.00076 0.00010 D29 3.14138 0.00054 0.00000 0.00193 0.00201 -3.13979 D30 -2.13687 -0.00224 0.00000 -0.01035 -0.01037 -2.14724 D31 1.00517 -0.00183 0.00000 -0.00904 -0.00912 0.99605 D32 2.13556 0.00135 0.00000 0.00767 0.00788 2.14344 D33 -1.00559 0.00176 0.00000 0.00898 0.00913 -0.99646 Item Value Threshold Converged? Maximum Force 0.157486 0.000450 NO RMS Force 0.029639 0.000300 NO Maximum Displacement 0.192648 0.001800 NO RMS Displacement 0.057460 0.001200 NO Predicted change in Energy=-5.579794D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.121242 -0.551334 -0.001735 2 6 0 -0.694627 -0.551405 -0.000671 3 6 0 0.015470 0.623504 0.003256 4 6 0 -0.661798 1.914484 -0.007850 5 6 0 -2.153869 1.914665 0.000024 6 6 0 -2.830933 0.623552 0.002704 7 1 0 -2.658354 -1.505521 -0.001383 8 1 0 -0.157837 -1.505808 0.001595 9 1 0 1.103775 0.587299 0.124991 10 1 0 -0.238259 2.526594 0.793506 11 1 0 -2.499194 2.473503 0.878452 12 1 0 -3.925954 0.590555 0.006739 13 1 0 -2.507667 2.469526 -0.876844 14 1 0 -0.391237 2.411634 -0.950814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426615 0.000000 3 C 2.438402 1.372831 0.000000 4 C 2.865357 2.466119 1.457891 0.000000 5 C 2.466215 2.865465 2.524508 1.492091 0.000000 6 C 1.372603 2.438102 2.846403 2.524235 1.457874 7 H 1.094972 2.183246 3.417909 3.960141 3.457193 8 H 2.183114 1.095004 2.136354 3.457234 3.960275 9 H 3.422467 2.132297 1.095691 2.212762 3.519909 10 H 3.694816 3.211396 2.076204 1.093725 2.161858 11 H 3.172888 3.630344 3.242222 2.115197 1.096898 12 H 2.135642 3.427186 3.941563 3.522459 2.212148 13 H 3.168712 3.630540 3.247860 2.114344 1.096331 14 H 3.559894 3.126407 2.067141 1.099792 2.063479 6 7 8 9 10 6 C 0.000000 7 H 2.136060 0.000000 8 H 3.417545 2.500519 0.000000 9 H 3.936774 4.306911 2.447037 0.000000 10 H 3.311932 4.769346 4.110214 2.451291 0.000000 11 H 2.073477 4.078245 4.699548 4.136044 2.263153 12 H 1.095526 2.449573 4.312014 5.031120 4.238672 13 H 2.070199 4.073099 4.700706 4.193920 2.818428 14 H 3.171522 4.624429 4.038306 2.592415 1.754785 11 12 13 14 11 H 0.000000 12 H 2.518139 0.000000 13 H 1.755321 2.514516 0.000000 14 H 2.791689 4.089922 2.118514 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.268156 0.727117 0.002658 2 6 0 1.283891 -0.699402 0.007915 3 6 0 0.116874 -1.422384 0.002341 4 6 0 -1.181498 -0.759308 0.005180 5 6 0 -1.198024 0.732621 -0.009305 6 6 0 0.085580 1.423822 -0.009716 7 1 0 2.216384 1.274681 0.003820 8 1 0 2.244130 -1.225670 0.011920 9 1 0 0.165524 -2.510748 -0.114423 10 1 0 -1.785609 -1.193061 -0.796782 11 1 0 -1.756988 1.067927 -0.891526 12 1 0 0.106572 2.519111 -0.018468 13 1 0 -1.760350 1.084139 0.863717 14 1 0 -1.679536 -1.031182 0.947298 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1551650 5.1196870 2.6526434 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 133.5152096789 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\cyclohexadienepm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000836 0.000190 -0.000539 Ang= -0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.421758634384E-01 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 1.0021 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 -0.040015769 0.019228091 -0.001598488 2 6 0.039822363 0.019082515 -0.001029025 3 6 -0.004136933 -0.058490667 0.010983209 4 6 0.024059886 0.016395299 -0.010597313 5 6 -0.024322792 0.017125723 0.007123883 6 6 0.003598731 -0.058453600 -0.000102762 7 1 0.003830638 0.001801514 0.000028023 8 1 -0.003821975 0.001836585 0.000447695 9 1 -0.003787975 0.004086778 -0.005145549 10 1 0.000983322 0.008179339 0.008187679 11 1 -0.005586332 0.008197467 0.008202920 12 1 0.004391411 0.003825578 0.000314923 13 1 -0.005330290 0.008527925 -0.007952408 14 1 0.010315716 0.008657453 -0.008862786 ------------------------------------------------------------------- Cartesian Forces: Max 0.058490667 RMS 0.018035290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040961245 RMS 0.009929380 Search for a local minimum. Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.81D-02 DEPred=-5.58D-02 R= 8.62D-01 TightC=F SS= 1.41D+00 RLast= 3.05D-01 DXNew= 5.0454D-01 9.1377D-01 Trust test= 8.62D-01 RLast= 3.05D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02154 0.02155 0.02155 0.02156 Eigenvalues --- 0.02157 0.02175 0.04456 0.04685 0.06588 Eigenvalues --- 0.06836 0.10595 0.10840 0.11059 0.13073 Eigenvalues --- 0.15872 0.15965 0.16000 0.16000 0.21888 Eigenvalues --- 0.22001 0.22035 0.33629 0.33720 0.33722 Eigenvalues --- 0.33726 0.37230 0.37230 0.37230 0.37643 Eigenvalues --- 0.42302 0.42872 0.44748 0.46432 0.46465 Eigenvalues --- 0.62631 RFO step: Lambda=-7.91796852D-03 EMin= 2.15222747D-02 Quartic linear search produced a step of 0.63657. Iteration 1 RMS(Cart)= 0.04050230 RMS(Int)= 0.00177911 Iteration 2 RMS(Cart)= 0.00141973 RMS(Int)= 0.00099741 Iteration 3 RMS(Cart)= 0.00000250 RMS(Int)= 0.00099741 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00099741 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69591 0.02251 0.03784 0.01351 0.05068 2.74660 R2 2.59384 -0.02506 -0.02674 -0.05004 -0.07740 2.51644 R3 2.06920 -0.00345 -0.00558 -0.00783 -0.01341 2.05579 R4 2.59427 -0.02489 -0.02632 -0.05034 -0.07674 2.51753 R5 2.06926 -0.00347 -0.00560 -0.00792 -0.01352 2.05574 R6 2.75501 0.03226 0.07514 0.00249 0.07816 2.83317 R7 2.07056 -0.00447 -0.00480 -0.01385 -0.01865 2.05190 R8 2.81964 0.04096 0.11700 -0.02666 0.09105 2.91069 R9 2.06684 0.01096 0.02854 0.00383 0.03237 2.09921 R10 2.07831 0.01405 0.03584 0.00606 0.04190 2.12020 R11 2.75498 0.03241 0.07547 0.00270 0.07819 2.83317 R12 2.07284 0.01250 0.03236 0.00469 0.03705 2.10988 R13 2.07177 0.01240 0.03167 0.00526 0.03694 2.10870 R14 2.07024 -0.00450 -0.00491 -0.01385 -0.01875 2.05149 A1 2.11423 0.00446 0.01265 -0.01247 -0.00132 2.11292 A2 2.08344 -0.00477 -0.00694 -0.01754 -0.02389 2.05955 A3 2.08550 0.00031 -0.00571 0.02991 0.02477 2.11028 A4 2.11438 0.00445 0.01263 -0.01305 -0.00123 2.11315 A5 2.08319 -0.00474 -0.00692 -0.01697 -0.02349 2.05969 A6 2.08561 0.00029 -0.00571 0.03002 0.02471 2.11031 A7 2.11476 0.00664 0.01303 0.02714 0.03838 2.15314 A8 2.07808 0.00069 -0.00604 0.03088 0.02263 2.10071 A9 2.08464 -0.00709 -0.00613 -0.04698 -0.05531 2.02933 A10 2.05399 -0.01107 -0.02565 -0.01507 -0.04039 2.01360 A11 1.88610 0.00596 0.00974 0.00789 0.01504 1.90114 A12 1.86767 0.00136 -0.00199 0.02226 0.01966 1.88733 A13 1.96417 -0.00051 0.00144 -0.05325 -0.05342 1.91074 A14 1.82397 0.00834 0.03132 0.05633 0.08876 1.91273 A15 1.85454 -0.00349 -0.01430 -0.01237 -0.02536 1.82918 A16 2.05366 -0.01130 -0.02598 -0.01426 -0.03906 2.01460 A17 1.89558 0.00411 0.01580 0.00408 0.02017 1.91575 A18 1.89499 0.00361 0.01543 -0.00555 0.00924 1.90424 A19 1.87918 0.00407 0.00536 0.01627 0.02107 1.90025 A20 1.87529 0.00327 0.00289 0.01216 0.01555 1.89084 A21 1.85571 -0.00330 -0.01353 -0.01306 -0.02680 1.82891 A22 2.11521 0.00677 0.01325 0.02661 0.03924 2.15445 A23 2.08407 0.00043 -0.00666 0.02394 0.01759 2.10166 A24 2.08390 -0.00721 -0.00659 -0.05055 -0.05684 2.02707 D1 -0.00134 -0.00044 -0.00121 -0.01565 -0.01726 -0.01860 D2 3.13541 -0.00105 -0.00342 -0.01679 -0.02009 3.11532 D3 -3.13791 0.00044 0.00204 0.00814 0.00961 -3.12830 D4 -0.00117 -0.00016 -0.00017 0.00700 0.00679 0.00562 D5 0.00693 0.00112 0.00425 0.03245 0.03676 0.04369 D6 -3.13636 0.00091 0.00345 0.02955 0.03351 -3.10285 D7 -3.13968 0.00022 0.00099 0.00849 0.00896 -3.13072 D8 0.00021 0.00001 0.00019 0.00560 0.00571 0.00592 D9 -0.01149 -0.00178 -0.00668 -0.04022 -0.04824 -0.05973 D10 3.01488 0.00016 0.00106 0.06778 0.07113 3.08601 D11 3.13496 -0.00117 -0.00447 -0.03895 -0.04520 3.08976 D12 -0.12186 0.00078 0.00327 0.06905 0.07417 -0.04769 D13 0.01791 0.00299 0.01102 0.07537 0.08653 0.10444 D14 2.26570 -0.00146 0.00046 -0.00485 -0.00481 2.26088 D15 -2.02673 -0.00196 -0.01232 -0.00438 -0.01700 -2.04373 D16 -3.00804 0.00053 0.00324 -0.03810 -0.03310 -3.04114 D17 -0.76025 -0.00392 -0.00732 -0.11833 -0.12445 -0.88470 D18 1.23051 -0.00442 -0.02011 -0.11785 -0.13663 1.09388 D19 -0.01206 -0.00217 -0.00783 -0.05680 -0.06248 -0.07454 D20 2.12694 -0.00154 -0.00605 -0.04194 -0.04653 2.08040 D21 -2.14535 -0.00135 -0.00596 -0.05814 -0.06253 -2.20788 D22 -2.22249 -0.00026 0.00031 -0.00329 -0.00342 -2.22591 D23 -0.08349 0.00036 0.00209 0.01157 0.01253 -0.07097 D24 1.92741 0.00056 0.00217 -0.00464 -0.00347 1.92393 D25 2.05595 -0.00070 -0.00123 0.00425 0.00416 2.06011 D26 -2.08824 -0.00008 0.00055 0.01912 0.02011 -2.06813 D27 -0.07734 0.00012 0.00063 0.00291 0.00411 -0.07323 D28 0.00010 0.00033 0.00048 0.00514 0.00628 0.00638 D29 -3.13979 0.00053 0.00128 0.00796 0.00933 -3.13046 D30 -2.14724 -0.00042 -0.00660 -0.00359 -0.00948 -2.15672 D31 0.99605 -0.00022 -0.00580 -0.00077 -0.00642 0.98963 D32 2.14344 -0.00019 0.00502 -0.00237 0.00342 2.14686 D33 -0.99646 0.00002 0.00581 0.00045 0.00648 -0.98998 Item Value Threshold Converged? Maximum Force 0.040961 0.000450 NO RMS Force 0.009929 0.000300 NO Maximum Displacement 0.197085 0.001800 NO RMS Displacement 0.040483 0.001200 NO Predicted change in Energy=-7.857105D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.135492 -0.559423 -0.015007 2 6 0 -0.682257 -0.559501 0.009209 3 6 0 0.005120 0.581425 0.033981 4 6 0 -0.638664 1.933621 -0.035723 5 6 0 -2.178393 1.934404 0.005127 6 6 0 -2.822976 0.580797 0.008066 7 1 0 -2.646280 -1.519904 -0.021960 8 1 0 -0.171403 -1.519929 0.013880 9 1 0 1.088602 0.567994 0.103942 10 1 0 -0.245872 2.562771 0.791249 11 1 0 -2.532118 2.504863 0.897335 12 1 0 -3.908356 0.567905 0.025868 13 1 0 -2.566693 2.506247 -0.870886 14 1 0 -0.286944 2.439979 -0.973110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453437 0.000000 3 C 2.426140 1.332221 0.000000 4 C 2.907954 2.493908 1.499250 0.000000 5 C 2.494278 2.908264 2.568874 1.540272 0.000000 6 C 1.331642 2.425481 2.828215 2.569683 1.499249 7 H 1.087876 2.186488 3.383583 3.994690 3.485957 8 H 2.186562 1.087850 2.108851 3.485370 3.995060 9 H 3.417601 2.101466 1.085821 2.206330 3.542612 10 H 3.737487 3.248168 2.135927 1.110854 2.178869 11 H 3.221728 3.687964 3.298874 2.186797 1.116503 12 H 2.101330 3.417460 3.913508 3.543990 2.204659 13 H 3.211978 3.704656 3.337357 2.177773 1.115877 14 H 3.651233 3.180896 2.133953 1.121962 2.188638 6 7 8 9 10 6 C 0.000000 7 H 2.108333 0.000000 8 H 3.382887 2.475137 0.000000 9 H 3.912774 4.280714 2.440317 0.000000 10 H 3.344108 4.805361 4.156716 2.496467 0.000000 11 H 2.139492 4.129998 4.748939 4.182170 2.289438 12 H 1.085603 2.440096 4.280656 4.997568 4.240175 13 H 2.132040 4.115447 4.767633 4.250682 2.855188 14 H 3.294043 4.706572 4.082691 2.560565 1.769104 11 12 13 14 11 H 0.000000 12 H 2.530868 0.000000 13 H 1.768560 2.522182 0.000000 14 H 2.922940 4.197290 2.283002 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.278759 0.723676 0.020891 2 6 0 1.275419 -0.729635 0.002085 3 6 0 0.132996 -1.414316 -0.027796 4 6 0 -1.218048 -0.766981 0.030420 5 6 0 -1.214764 0.772582 -0.016165 6 6 0 0.140416 1.413847 -0.012404 7 1 0 2.240426 1.232144 0.032398 8 1 0 2.234596 -1.242843 0.005771 9 1 0 0.144228 -2.498081 -0.093632 10 1 0 -1.842598 -1.161327 -0.799294 11 1 0 -1.778348 1.124358 -0.913496 12 1 0 0.156101 2.499118 -0.034159 13 1 0 -1.791516 1.165547 0.854534 14 1 0 -1.731551 -1.113959 0.965686 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1042405 4.9919396 2.6071185 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.8054178969 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\cyclohexadienepm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.001510 0.000279 0.006704 Ang= -0.79 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.325830134286E-01 A.U. after 13 cycles NFock= 12 Conv=0.36D-08 -V/T= 1.0017 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 0.000546050 -0.011909595 0.000890474 2 6 -0.000126989 -0.011358722 -0.000783148 3 6 0.005615194 0.010222104 -0.000021517 4 6 0.003773378 0.002980716 -0.002031211 5 6 -0.003453280 0.003500343 -0.000429029 6 6 -0.005922338 0.011058499 -0.000465123 7 1 0.001570052 -0.002108103 -0.000394964 8 1 -0.001585259 -0.002088756 0.000833332 9 1 0.002324115 0.003310872 -0.000946802 10 1 -0.000559668 -0.000418694 -0.000014611 11 1 0.001547602 -0.002310396 -0.001824302 12 1 -0.002442701 0.003211833 -0.000245490 13 1 0.000933393 -0.001283530 0.001612814 14 1 -0.002219549 -0.002806570 0.003819577 ------------------------------------------------------------------- Cartesian Forces: Max 0.011909595 RMS 0.004111811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016178935 RMS 0.003134266 Search for a local minimum. Step number 3 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -9.59D-03 DEPred=-7.86D-03 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 3.79D-01 DXNew= 8.4853D-01 1.1360D+00 Trust test= 1.22D+00 RLast= 3.79D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02111 0.02155 0.02155 0.02156 0.02157 Eigenvalues --- 0.02157 0.02175 0.04542 0.04767 0.06573 Eigenvalues --- 0.06823 0.10414 0.10532 0.10629 0.12745 Eigenvalues --- 0.14795 0.15994 0.16000 0.16001 0.21694 Eigenvalues --- 0.21921 0.21990 0.33718 0.33721 0.33724 Eigenvalues --- 0.33828 0.37153 0.37230 0.37230 0.37807 Eigenvalues --- 0.42231 0.43396 0.46252 0.46457 0.50706 Eigenvalues --- 0.53891 RFO step: Lambda=-1.44230551D-03 EMin= 2.11059335D-02 Quartic linear search produced a step of -0.09919. Iteration 1 RMS(Cart)= 0.01498571 RMS(Int)= 0.00017304 Iteration 2 RMS(Cart)= 0.00015920 RMS(Int)= 0.00009936 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009936 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74660 0.00595 -0.00503 0.02004 0.01507 2.76167 R2 2.51644 0.01618 0.00768 0.02113 0.02886 2.54530 R3 2.05579 0.00113 0.00133 0.00113 0.00246 2.05825 R4 2.51753 0.01545 0.00761 0.01979 0.02740 2.54493 R5 2.05574 0.00110 0.00134 0.00105 0.00239 2.05813 R6 2.83317 -0.00002 -0.00775 0.01078 0.00298 2.83615 R7 2.05190 0.00222 0.00185 0.00333 0.00518 2.05708 R8 2.91069 0.00124 -0.00903 0.01477 0.00569 2.91638 R9 2.09921 -0.00045 -0.00321 0.00360 0.00039 2.09960 R10 2.12020 -0.00515 -0.00416 -0.00637 -0.01053 2.10967 R11 2.83317 -0.00008 -0.00776 0.01070 0.00295 2.83612 R12 2.10988 -0.00313 -0.00367 -0.00219 -0.00586 2.10402 R13 2.10870 -0.00225 -0.00366 -0.00009 -0.00375 2.10495 R14 2.05149 0.00240 0.00186 0.00380 0.00566 2.05715 A1 2.11292 -0.00185 0.00013 -0.00324 -0.00303 2.10989 A2 2.05955 -0.00150 0.00237 -0.01513 -0.01282 2.04673 A3 2.11028 0.00337 -0.00246 0.01863 0.01612 2.12640 A4 2.11315 -0.00190 0.00012 -0.00349 -0.00334 2.10981 A5 2.05969 -0.00148 0.00233 -0.01507 -0.01276 2.04693 A6 2.11031 0.00338 -0.00245 0.01852 0.01604 2.12635 A7 2.15314 -0.00057 -0.00381 0.00329 -0.00037 2.15277 A8 2.10071 0.00373 -0.00224 0.02272 0.02071 2.12142 A9 2.02933 -0.00316 0.00549 -0.02607 -0.02036 2.00897 A10 2.01360 0.00265 0.00401 0.00088 0.00487 2.01847 A11 1.90114 -0.00078 -0.00149 0.00301 0.00177 1.90291 A12 1.88733 -0.00069 -0.00195 -0.00087 -0.00272 1.88462 A13 1.91074 -0.00069 0.00530 -0.00690 -0.00146 1.90928 A14 1.91273 -0.00142 -0.00880 0.00291 -0.00599 1.90673 A15 1.82918 0.00079 0.00252 0.00109 0.00345 1.83263 A16 2.01460 0.00244 0.00387 0.00001 0.00378 2.01838 A17 1.91575 -0.00097 -0.00200 -0.00102 -0.00300 1.91275 A18 1.90424 -0.00077 -0.00092 -0.00080 -0.00172 1.90252 A19 1.90025 -0.00088 -0.00209 -0.00071 -0.00274 1.89751 A20 1.89084 -0.00071 -0.00154 0.00154 -0.00002 1.89082 A21 1.82891 0.00074 0.00266 0.00114 0.00379 1.83271 A22 2.15445 -0.00071 -0.00389 0.00310 -0.00076 2.15369 A23 2.10166 0.00368 -0.00174 0.02201 0.02024 2.12190 A24 2.02707 -0.00297 0.00564 -0.02508 -0.01947 2.00759 D1 -0.01860 0.00019 0.00171 0.00094 0.00269 -0.01591 D2 3.11532 0.00010 0.00199 -0.00532 -0.00334 3.11199 D3 -3.12830 -0.00030 -0.00095 -0.00888 -0.00965 -3.13795 D4 0.00562 -0.00039 -0.00067 -0.01514 -0.01567 -0.01005 D5 0.04369 -0.00050 -0.00365 -0.01188 -0.01551 0.02818 D6 -3.10285 -0.00035 -0.00332 -0.00436 -0.00763 -3.11048 D7 -3.13072 -0.00008 -0.00089 -0.00240 -0.00315 -3.13387 D8 0.00592 0.00007 -0.00057 0.00512 0.00473 0.01065 D9 -0.05973 0.00053 0.00478 0.00798 0.01284 -0.04689 D10 3.08601 0.00050 -0.00705 0.02514 0.01786 3.10387 D11 3.08976 0.00065 0.00448 0.01457 0.01927 3.10903 D12 -0.04769 0.00062 -0.00736 0.03174 0.02430 -0.02340 D13 0.10444 -0.00059 -0.00858 -0.00558 -0.01421 0.09023 D14 2.26088 -0.00021 0.00048 -0.01167 -0.01118 2.24970 D15 -2.04373 -0.00004 0.00169 -0.00932 -0.00764 -2.05138 D16 -3.04114 -0.00055 0.00328 -0.02199 -0.01885 -3.05999 D17 -0.88470 -0.00017 0.01234 -0.02808 -0.01582 -0.90052 D18 1.09388 0.00000 0.01355 -0.02574 -0.01229 1.08159 D19 -0.07454 0.00018 0.00620 -0.00425 0.00177 -0.07277 D20 2.08040 0.00004 0.00462 -0.00601 -0.00150 2.07890 D21 -2.20788 -0.00002 0.00620 -0.00565 0.00046 -2.20742 D22 -2.22591 -0.00017 0.00034 -0.00338 -0.00300 -2.22891 D23 -0.07097 -0.00031 -0.00124 -0.00514 -0.00627 -0.07724 D24 1.92393 -0.00037 0.00034 -0.00478 -0.00431 1.91962 D25 2.06011 0.00005 -0.00041 -0.00248 -0.00303 2.05708 D26 -2.06813 -0.00008 -0.00199 -0.00424 -0.00630 -2.07443 D27 -0.07323 -0.00014 -0.00041 -0.00388 -0.00435 -0.07757 D28 0.00638 0.00014 -0.00062 0.01300 0.01235 0.01873 D29 -3.13046 -0.00002 -0.00093 0.00566 0.00484 -3.12562 D30 -2.15672 0.00034 0.00094 0.01492 0.01578 -2.14094 D31 0.98963 0.00018 0.00064 0.00757 0.00827 0.99790 D32 2.14686 0.00029 -0.00034 0.01315 0.01273 2.15959 D33 -0.98998 0.00012 -0.00064 0.00580 0.00522 -0.98475 Item Value Threshold Converged? Maximum Force 0.016179 0.000450 NO RMS Force 0.003134 0.000300 NO Maximum Displacement 0.054304 0.001800 NO RMS Displacement 0.014966 0.001200 NO Predicted change in Energy=-8.474444D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.139302 -0.571968 -0.011003 2 6 0 -0.678083 -0.572186 0.012649 3 6 0 0.013165 0.583473 0.029584 4 6 0 -0.637070 1.934680 -0.032998 5 6 0 -2.179872 1.936035 0.005408 6 6 0 -2.830877 0.583774 0.001942 7 1 0 -2.638386 -1.540024 -0.020365 8 1 0 -0.179233 -1.540197 0.029170 9 1 0 1.100378 0.596107 0.082236 10 1 0 -0.246833 2.563229 0.795914 11 1 0 -2.530590 2.499167 0.899578 12 1 0 -3.919336 0.596641 0.013447 13 1 0 -2.563963 2.512096 -0.867163 14 1 0 -0.291724 2.440422 -0.966428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461410 0.000000 3 C 2.443319 1.346721 0.000000 4 C 2.922408 2.507616 1.500827 0.000000 5 C 2.508385 2.923456 2.576708 1.543280 0.000000 6 C 1.346916 2.443538 2.844177 2.576617 1.500810 7 H 1.089176 2.186456 3.397420 4.009862 3.506264 8 H 2.186539 1.089115 2.132368 3.505460 4.010899 9 H 3.445087 2.129008 1.088560 2.196311 3.544200 10 H 3.749935 3.260415 2.138760 1.111060 2.180576 11 H 3.227093 3.694811 3.301131 2.184894 1.113401 12 H 2.129498 3.445558 3.932556 3.544823 2.195399 13 H 3.228746 3.720673 3.341457 2.177650 1.113891 14 H 3.660721 3.191187 2.129145 1.116392 2.182653 6 7 8 9 10 6 C 0.000000 7 H 2.132620 0.000000 8 H 3.397530 2.459652 0.000000 9 H 3.932094 4.307197 2.490786 0.000000 10 H 3.350509 4.818975 4.174994 2.488751 0.000000 11 H 2.136504 4.144029 4.754256 4.180145 2.287006 12 H 1.088596 2.491448 4.307516 5.020185 4.238749 13 H 2.131904 4.140324 4.786589 4.242614 2.852636 14 H 3.291228 4.716547 4.104778 2.537547 1.767186 11 12 13 14 11 H 0.000000 12 H 2.516634 0.000000 13 H 1.767104 2.506287 0.000000 14 H 2.915125 4.185600 2.275535 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.283781 0.737290 0.017297 2 6 0 1.291659 -0.723994 -0.000217 3 6 0 0.139713 -1.421256 -0.022654 4 6 0 -1.215229 -0.777740 0.027368 5 6 0 -1.224211 0.764861 -0.017523 6 6 0 0.124634 1.422838 -0.006957 7 1 0 2.249172 1.241393 0.031604 8 1 0 2.262310 -1.217911 -0.007602 9 1 0 0.133035 -2.508729 -0.070832 10 1 0 -1.835707 -1.174658 -0.804447 11 1 0 -1.782595 1.108947 -0.917231 12 1 0 0.106274 2.511158 -0.023125 13 1 0 -1.808583 1.149605 0.849214 14 1 0 -1.725990 -1.121802 0.958537 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0647253 4.9440825 2.5832355 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.4795360028 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\cyclohexadienepm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000089 0.000097 -0.003827 Ang= 0.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.318980013663E-01 A.U. after 11 cycles NFock= 10 Conv=0.34D-08 -V/T= 1.0016 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 -0.003051208 0.005624086 0.000561535 2 6 0.002864678 0.005445696 0.000340790 3 6 -0.004042485 -0.004516477 -0.000218798 4 6 0.001019882 0.000150470 -0.001095637 5 6 -0.000901257 0.000265922 -0.000544732 6 6 0.004165960 -0.004686870 -0.000090009 7 1 0.000798345 0.000749657 -0.000160016 8 1 -0.000815252 0.000701509 0.000285089 9 1 -0.000236897 0.000407846 -0.000579207 10 1 -0.000562734 -0.000827434 -0.000083136 11 1 0.000982658 -0.001440747 -0.000740777 12 1 0.000262361 0.000317894 -0.000386141 13 1 0.000618394 -0.000848569 0.000980237 14 1 -0.001102445 -0.001342983 0.001730802 ------------------------------------------------------------------- Cartesian Forces: Max 0.005624086 RMS 0.002040139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007136025 RMS 0.001360477 Search for a local minimum. Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -6.85D-04 DEPred=-8.47D-04 R= 8.08D-01 TightC=F SS= 1.41D+00 RLast= 9.39D-02 DXNew= 1.4270D+00 2.8174D-01 Trust test= 8.08D-01 RLast= 9.39D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01961 0.02154 0.02155 0.02156 0.02156 Eigenvalues --- 0.02159 0.02167 0.04536 0.04759 0.06578 Eigenvalues --- 0.06806 0.10454 0.10556 0.10634 0.12770 Eigenvalues --- 0.13309 0.15997 0.15999 0.16004 0.21732 Eigenvalues --- 0.21939 0.21994 0.33660 0.33721 0.33723 Eigenvalues --- 0.33848 0.36572 0.37230 0.37230 0.37339 Eigenvalues --- 0.42273 0.43605 0.46100 0.46456 0.50780 Eigenvalues --- 0.79383 RFO step: Lambda=-1.88625608D-04 EMin= 1.96102529D-02 Quartic linear search produced a step of -0.15142. Iteration 1 RMS(Cart)= 0.00628699 RMS(Int)= 0.00002472 Iteration 2 RMS(Cart)= 0.00002745 RMS(Int)= 0.00000679 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000679 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76167 -0.00098 -0.00228 0.00263 0.00035 2.76202 R2 2.54530 -0.00714 -0.00437 -0.00471 -0.00908 2.53622 R3 2.05825 -0.00103 -0.00037 -0.00189 -0.00226 2.05598 R4 2.54493 -0.00684 -0.00415 -0.00452 -0.00867 2.53627 R5 2.05813 -0.00099 -0.00036 -0.00181 -0.00218 2.05595 R6 2.83615 -0.00239 -0.00045 -0.00206 -0.00251 2.83364 R7 2.05708 -0.00026 -0.00078 0.00091 0.00013 2.05721 R8 2.91638 -0.00190 -0.00086 0.00086 0.00000 2.91638 R9 2.09960 -0.00073 -0.00006 -0.00104 -0.00110 2.09850 R10 2.10967 -0.00240 0.00159 -0.00786 -0.00626 2.10341 R11 2.83612 -0.00233 -0.00045 -0.00201 -0.00245 2.83366 R12 2.10402 -0.00163 0.00089 -0.00483 -0.00395 2.10008 R13 2.10495 -0.00142 0.00057 -0.00376 -0.00319 2.10175 R14 2.05715 -0.00026 -0.00086 0.00104 0.00018 2.05733 A1 2.10989 0.00061 0.00046 0.00091 0.00136 2.11125 A2 2.04673 -0.00068 0.00194 -0.00621 -0.00427 2.04246 A3 2.12640 0.00007 -0.00244 0.00544 0.00300 2.12940 A4 2.10981 0.00059 0.00051 0.00085 0.00134 2.11116 A5 2.04693 -0.00070 0.00193 -0.00642 -0.00448 2.04246 A6 2.12635 0.00011 -0.00243 0.00558 0.00315 2.12951 A7 2.15277 -0.00030 0.00006 -0.00093 -0.00089 2.15189 A8 2.12142 0.00058 -0.00314 0.00815 0.00502 2.12644 A9 2.00897 -0.00028 0.00308 -0.00722 -0.00413 2.00484 A10 2.01847 -0.00033 -0.00074 0.00068 -0.00007 2.01840 A11 1.90291 -0.00003 -0.00027 -0.00084 -0.00110 1.90181 A12 1.88462 0.00027 0.00041 -0.00035 0.00006 1.88468 A13 1.90928 0.00011 0.00022 -0.00016 0.00006 1.90934 A14 1.90673 -0.00029 0.00091 -0.00379 -0.00288 1.90385 A15 1.83263 0.00034 -0.00052 0.00492 0.00439 1.83703 A16 2.01838 -0.00029 -0.00057 0.00038 -0.00020 2.01818 A17 1.91275 -0.00006 0.00045 -0.00221 -0.00176 1.91099 A18 1.90252 -0.00006 0.00026 -0.00048 -0.00021 1.90231 A19 1.89751 -0.00004 0.00041 -0.00276 -0.00235 1.89516 A20 1.89082 0.00020 0.00000 0.00066 0.00066 1.89149 A21 1.83271 0.00033 -0.00057 0.00493 0.00436 1.83706 A22 2.15369 -0.00026 0.00012 -0.00113 -0.00102 2.15266 A23 2.12190 0.00046 -0.00307 0.00750 0.00443 2.12634 A24 2.00759 -0.00020 0.00295 -0.00637 -0.00342 2.00418 D1 -0.01591 -0.00008 -0.00041 -0.00217 -0.00258 -0.01849 D2 3.11199 0.00000 0.00051 -0.00111 -0.00061 3.11137 D3 -3.13795 -0.00022 0.00146 -0.01042 -0.00896 3.13627 D4 -0.01005 -0.00013 0.00237 -0.00936 -0.00700 -0.01705 D5 0.02818 -0.00018 0.00235 -0.01080 -0.00846 0.01972 D6 -3.11048 -0.00012 0.00116 -0.00700 -0.00586 -3.11635 D7 -3.13387 -0.00004 0.00048 -0.00230 -0.00183 -3.13570 D8 0.01065 0.00001 -0.00072 0.00149 0.00076 0.01141 D9 -0.04689 0.00029 -0.00194 0.01423 0.01230 -0.03459 D10 3.10387 0.00027 -0.00270 0.01433 0.01163 3.11550 D11 3.10903 0.00021 -0.00292 0.01322 0.01029 3.11932 D12 -0.02340 0.00019 -0.00368 0.01332 0.00962 -0.01377 D13 0.09023 -0.00030 0.00215 -0.01280 -0.01064 0.07959 D14 2.24970 -0.00042 0.00169 -0.01319 -0.01150 2.23821 D15 -2.05138 0.00010 0.00116 -0.00803 -0.00687 -2.05825 D16 -3.05999 -0.00028 0.00285 -0.01282 -0.00997 -3.06996 D17 -0.90052 -0.00039 0.00240 -0.01321 -0.01083 -0.91134 D18 1.08159 0.00012 0.00186 -0.00806 -0.00620 1.07539 D19 -0.07277 0.00005 -0.00027 0.00031 0.00004 -0.07273 D20 2.07890 -0.00028 0.00023 -0.00488 -0.00465 2.07425 D21 -2.20742 0.00005 -0.00007 -0.00046 -0.00053 -2.20796 D22 -2.22891 0.00024 0.00045 0.00105 0.00151 -2.22740 D23 -0.07724 -0.00008 0.00095 -0.00413 -0.00318 -0.08042 D24 1.91962 0.00024 0.00065 0.00029 0.00094 1.92056 D25 2.05708 -0.00006 0.00046 -0.00265 -0.00219 2.05489 D26 -2.07443 -0.00039 0.00095 -0.00783 -0.00688 -2.08131 D27 -0.07757 -0.00006 0.00066 -0.00342 -0.00276 -0.08033 D28 0.01873 0.00018 -0.00187 0.01105 0.00917 0.02790 D29 -3.12562 0.00013 -0.00073 0.00750 0.00675 -3.11887 D30 -2.14094 0.00052 -0.00239 0.01592 0.01353 -2.12741 D31 0.99790 0.00047 -0.00125 0.01237 0.01111 1.00901 D32 2.15959 0.00005 -0.00193 0.01120 0.00927 2.16886 D33 -0.98475 0.00000 -0.00079 0.00765 0.00685 -0.97790 Item Value Threshold Converged? Maximum Force 0.007136 0.000450 NO RMS Force 0.001360 0.000300 NO Maximum Displacement 0.025559 0.001800 NO RMS Displacement 0.006290 0.001200 NO Predicted change in Energy=-1.198035D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.139479 -0.567689 -0.008069 2 6 0 -0.678102 -0.567996 0.017208 3 6 0 0.012548 0.582766 0.025812 4 6 0 -0.636961 1.933031 -0.032698 5 6 0 -2.179768 1.934325 0.005528 6 6 0 -2.829990 0.583146 -0.002074 7 1 0 -2.633910 -1.536770 -0.018964 8 1 0 -0.184289 -1.537170 0.039932 9 1 0 1.100202 0.599404 0.068711 10 1 0 -0.246917 2.557470 0.798628 11 1 0 -2.527995 2.489922 0.902784 12 1 0 -3.918548 0.599586 0.002706 13 1 0 -2.562924 2.512678 -0.863777 14 1 0 -0.295593 2.438543 -0.963755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461596 0.000000 3 C 2.440474 1.342134 0.000000 4 C 2.917493 2.501863 1.499500 0.000000 5 C 2.502375 2.918347 2.575534 1.543281 0.000000 6 C 1.342111 2.440517 2.842675 2.575365 1.499511 7 H 1.087979 2.182892 3.390896 4.003438 3.500764 8 H 2.182880 1.087964 2.129101 3.500355 4.004298 9 H 3.444348 2.127872 1.088627 2.192391 3.541781 10 H 3.741546 3.250396 2.136356 1.110477 2.180191 11 H 3.213966 3.682012 3.295554 2.182032 1.111313 12 H 2.127847 3.444409 3.931200 3.542336 2.192006 13 H 3.224934 3.717423 3.339009 2.176238 1.112200 14 H 3.653858 3.185573 2.125582 1.113077 2.178040 6 7 8 9 10 6 C 0.000000 7 H 2.129031 0.000000 8 H 3.390758 2.450330 0.000000 9 H 3.930864 4.302850 2.493129 0.000000 10 H 3.348335 4.809261 4.164807 2.486267 0.000000 11 H 2.132079 4.132200 4.738664 4.175350 2.284454 12 H 1.088692 2.492946 4.302535 5.019184 4.236470 13 H 2.130011 4.137242 4.782871 4.236583 2.851225 14 H 3.284889 4.707809 4.101959 2.529162 1.767061 11 12 13 14 11 H 0.000000 12 H 2.513393 0.000000 13 H 1.767052 2.499686 0.000000 14 H 2.910365 4.176315 2.270744 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.280977 0.735659 0.015550 2 6 0 1.286909 -0.725806 -0.003107 3 6 0 0.138826 -1.420788 -0.018246 4 6 0 -1.214280 -0.776079 0.025985 5 6 0 -1.220966 0.766525 -0.019235 6 6 0 0.127684 1.421826 -0.003233 7 1 0 2.248095 1.233756 0.032342 8 1 0 2.258062 -1.216087 -0.015457 9 1 0 0.126578 -2.508679 -0.056358 10 1 0 -1.830254 -1.172191 -0.808780 11 1 0 -1.770280 1.108633 -0.922691 12 1 0 0.107254 2.510281 -0.013079 13 1 0 -1.808026 1.151418 0.843440 14 1 0 -1.726338 -1.115146 0.954301 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0698012 4.9657690 2.5903058 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.5979714866 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\cyclohexadienepm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000095 0.000244 0.000696 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.317451996152E-01 A.U. after 10 cycles NFock= 9 Conv=0.49D-08 -V/T= 1.0016 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 -0.000712421 0.000864602 0.000260968 2 6 0.000707171 0.000890726 0.000312664 3 6 -0.000813290 -0.000637154 0.000096132 4 6 0.000161093 0.000511994 -0.000711313 5 6 -0.000153599 0.000548524 -0.000408775 6 6 0.000780248 -0.000622484 0.000095738 7 1 0.000216369 0.000006848 -0.000067184 8 1 -0.000217593 0.000005915 0.000127780 9 1 0.000001033 0.000047824 -0.000367014 10 1 -0.000441614 -0.000473305 0.000066266 11 1 0.000514692 -0.000574480 -0.000004586 12 1 0.000018609 0.000033750 -0.000369617 13 1 0.000291689 -0.000269464 0.000456342 14 1 -0.000352386 -0.000333297 0.000512598 ------------------------------------------------------------------- Cartesian Forces: Max 0.000890726 RMS 0.000446005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001064047 RMS 0.000280438 Search for a local minimum. Step number 5 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 5 DE= -1.53D-04 DEPred=-1.20D-04 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 4.88D-02 DXNew= 1.4270D+00 1.4643D-01 Trust test= 1.28D+00 RLast= 4.88D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01443 0.02151 0.02154 0.02156 0.02156 Eigenvalues --- 0.02157 0.02171 0.04530 0.04799 0.06581 Eigenvalues --- 0.06600 0.10425 0.10526 0.10547 0.12788 Eigenvalues --- 0.13530 0.15998 0.16000 0.16007 0.21792 Eigenvalues --- 0.21951 0.21997 0.33667 0.33722 0.33723 Eigenvalues --- 0.33868 0.35733 0.37200 0.37230 0.37257 Eigenvalues --- 0.42278 0.43585 0.46432 0.46520 0.50511 Eigenvalues --- 0.75448 RFO step: Lambda=-3.46870717D-05 EMin= 1.44291064D-02 Quartic linear search produced a step of 0.40219. Iteration 1 RMS(Cart)= 0.00702474 RMS(Int)= 0.00003031 Iteration 2 RMS(Cart)= 0.00003597 RMS(Int)= 0.00000913 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000913 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76202 -0.00009 0.00014 0.00121 0.00135 2.76336 R2 2.53622 -0.00105 -0.00365 0.00105 -0.00260 2.53362 R3 2.05598 -0.00010 -0.00091 0.00028 -0.00063 2.05535 R4 2.53627 -0.00106 -0.00349 0.00082 -0.00267 2.53360 R5 2.05595 -0.00010 -0.00087 0.00026 -0.00061 2.05534 R6 2.83364 -0.00037 -0.00101 0.00083 -0.00018 2.83346 R7 2.05721 -0.00001 0.00005 0.00027 0.00032 2.05753 R8 2.91638 -0.00087 0.00000 -0.00053 -0.00053 2.91585 R9 2.09850 -0.00037 -0.00044 -0.00072 -0.00117 2.09733 R10 2.10341 -0.00069 -0.00252 -0.00133 -0.00385 2.09956 R11 2.83366 -0.00035 -0.00099 0.00085 -0.00014 2.83352 R12 2.10008 -0.00045 -0.00159 -0.00071 -0.00229 2.09778 R13 2.10175 -0.00060 -0.00128 -0.00133 -0.00262 2.09914 R14 2.05733 -0.00002 0.00007 0.00026 0.00033 2.05766 A1 2.11125 0.00000 0.00055 -0.00048 0.00004 2.11128 A2 2.04246 -0.00020 -0.00172 -0.00161 -0.00333 2.03913 A3 2.12940 0.00019 0.00121 0.00213 0.00334 2.13275 A4 2.11116 0.00001 0.00054 -0.00041 0.00011 2.11126 A5 2.04246 -0.00020 -0.00180 -0.00160 -0.00339 2.03907 A6 2.12951 0.00019 0.00127 0.00205 0.00333 2.13284 A7 2.15189 0.00000 -0.00036 0.00065 0.00027 2.15215 A8 2.12644 0.00006 0.00202 0.00046 0.00249 2.12893 A9 2.00484 -0.00006 -0.00166 -0.00111 -0.00276 2.00207 A10 2.01840 0.00000 -0.00003 -0.00005 -0.00011 2.01829 A11 1.90181 -0.00007 -0.00044 -0.00192 -0.00236 1.89945 A12 1.88468 0.00017 0.00002 0.00268 0.00272 1.88739 A13 1.90934 -0.00013 0.00003 -0.00320 -0.00317 1.90617 A14 1.90385 -0.00015 -0.00116 0.00007 -0.00109 1.90277 A15 1.83703 0.00021 0.00177 0.00280 0.00457 1.84159 A16 2.01818 0.00001 -0.00008 -0.00003 -0.00013 2.01805 A17 1.91099 -0.00014 -0.00071 -0.00225 -0.00296 1.90803 A18 1.90231 -0.00014 -0.00009 -0.00092 -0.00100 1.90131 A19 1.89516 -0.00004 -0.00094 -0.00091 -0.00186 1.89331 A20 1.89149 0.00012 0.00027 0.00166 0.00193 1.89342 A21 1.83706 0.00021 0.00175 0.00279 0.00454 1.84160 A22 2.15266 -0.00002 -0.00041 0.00040 -0.00003 2.15264 A23 2.12634 0.00004 0.00178 0.00048 0.00227 2.12861 A24 2.00418 -0.00002 -0.00138 -0.00088 -0.00225 2.00193 D1 -0.01849 -0.00008 -0.00104 -0.00414 -0.00518 -0.02367 D2 3.11137 0.00000 -0.00025 0.00048 0.00022 3.11159 D3 3.13627 -0.00013 -0.00361 -0.00743 -0.01102 3.12525 D4 -0.01705 -0.00006 -0.00282 -0.00282 -0.00563 -0.02268 D5 0.01972 -0.00009 -0.00340 -0.00538 -0.00879 0.01093 D6 -3.11635 -0.00008 -0.00236 -0.00563 -0.00799 -3.12434 D7 -3.13570 -0.00003 -0.00074 -0.00195 -0.00268 -3.13838 D8 0.01141 -0.00003 0.00031 -0.00220 -0.00188 0.00953 D9 -0.03459 0.00017 0.00495 0.00948 0.01443 -0.02016 D10 3.11550 0.00016 0.00468 0.00960 0.01428 3.12977 D11 3.11932 0.00009 0.00414 0.00465 0.00879 3.12811 D12 -0.01377 0.00008 0.00387 0.00477 0.00864 -0.00514 D13 0.07959 -0.00009 -0.00428 -0.00524 -0.00952 0.07006 D14 2.23821 -0.00032 -0.00462 -0.01108 -0.01571 2.22250 D15 -2.05825 -0.00003 -0.00276 -0.00737 -0.01014 -2.06838 D16 -3.06996 -0.00009 -0.00401 -0.00535 -0.00936 -3.07932 D17 -0.91134 -0.00031 -0.00435 -0.01119 -0.01554 -0.92688 D18 1.07539 -0.00002 -0.00249 -0.00748 -0.00997 1.06542 D19 -0.07273 -0.00006 0.00001 -0.00359 -0.00358 -0.07631 D20 2.07425 -0.00022 -0.00187 -0.00663 -0.00850 2.06574 D21 -2.20796 -0.00012 -0.00021 -0.00503 -0.00524 -2.21320 D22 -2.22740 0.00014 0.00061 0.00159 0.00219 -2.22521 D23 -0.08042 -0.00001 -0.00128 -0.00145 -0.00273 -0.08316 D24 1.92056 0.00008 0.00038 0.00015 0.00052 1.92109 D25 2.05489 0.00004 -0.00088 -0.00005 -0.00093 2.05396 D26 -2.08131 -0.00011 -0.00277 -0.00309 -0.00586 -2.08717 D27 -0.08033 -0.00002 -0.00111 -0.00149 -0.00260 -0.08293 D28 0.02790 0.00016 0.00369 0.00888 0.01257 0.04047 D29 -3.11887 0.00015 0.00272 0.00912 0.01184 -3.10703 D30 -2.12741 0.00036 0.00544 0.01260 0.01804 -2.10937 D31 1.00901 0.00035 0.00447 0.01284 0.01731 1.02632 D32 2.16886 0.00007 0.00373 0.00895 0.01268 2.18154 D33 -0.97790 0.00007 0.00276 0.00919 0.01195 -0.96595 Item Value Threshold Converged? Maximum Force 0.001064 0.000450 NO RMS Force 0.000280 0.000300 YES Maximum Displacement 0.028084 0.001800 NO RMS Displacement 0.007026 0.001200 NO Predicted change in Energy=-3.202088D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.139914 -0.566555 -0.004716 2 6 0 -0.677887 -0.566767 0.023961 3 6 0 0.012301 0.582654 0.021852 4 6 0 -0.637107 1.932949 -0.034537 5 6 0 -2.179576 1.934206 0.005965 6 6 0 -2.829722 0.583109 -0.006681 7 1 0 -2.630873 -1.537011 -0.017001 8 1 0 -0.187601 -1.537201 0.052936 9 1 0 1.100456 0.601914 0.053850 10 1 0 -0.249260 2.552155 0.800896 11 1 0 -2.522862 2.481417 0.908757 12 1 0 -3.918412 0.602041 -0.011905 13 1 0 -2.562416 2.517375 -0.858476 14 1 0 -0.298852 2.440962 -0.962930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462309 0.000000 3 C 2.439963 1.340721 0.000000 4 C 2.916649 2.500733 1.499402 0.000000 5 C 2.501099 2.917236 2.575125 1.543001 0.000000 6 C 1.340734 2.439990 2.842166 2.574957 1.499437 7 H 1.087646 2.181101 3.388341 4.002003 3.500506 8 H 2.181055 1.087640 2.129486 3.500235 4.002603 9 H 3.445105 2.128195 1.088796 2.190568 3.540608 10 H 3.734962 3.242688 2.134071 1.109860 2.177130 11 H 3.204874 3.671271 3.289218 2.178691 1.110099 12 H 2.128079 3.445055 3.930906 3.541016 2.190555 13 H 3.227699 3.720495 3.338756 2.174223 1.110815 14 H 3.654154 3.188112 2.126010 1.111039 2.175473 6 7 8 9 10 6 C 0.000000 7 H 2.129450 0.000000 8 H 3.388225 2.444272 0.000000 9 H 3.930688 4.301492 2.496979 0.000000 10 H 3.344862 4.802323 4.157653 2.486614 0.000000 11 H 2.129733 4.125101 4.726009 4.170351 2.277258 12 H 1.088867 2.496662 4.301105 5.019298 4.233942 13 H 2.130350 4.141353 4.786439 4.232961 2.847001 14 H 3.281970 4.707161 4.107327 2.524678 1.768023 11 12 13 14 11 H 0.000000 12 H 2.515399 0.000000 13 H 1.768041 2.494777 0.000000 14 H 2.907072 4.169807 2.267261 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.281067 0.734335 0.014282 2 6 0 1.285002 -0.727809 -0.007267 3 6 0 0.137242 -1.420730 -0.013535 4 6 0 -1.215079 -0.774294 0.025896 5 6 0 -1.219541 0.767954 -0.022131 6 6 0 0.129827 1.421388 0.001145 7 1 0 2.250191 1.227671 0.034085 8 1 0 2.256828 -1.215903 -0.023941 9 1 0 0.120862 -2.509071 -0.040426 10 1 0 -1.824799 -1.167668 -0.813918 11 1 0 -1.758297 1.105547 -0.932127 12 1 0 0.108289 2.510042 0.000871 13 1 0 -1.812414 1.153582 0.834433 14 1 0 -1.731763 -1.109260 0.950690 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0723736 4.9704525 2.5923089 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.6359623902 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\cyclohexadienepm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000105 0.000378 0.000668 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.317053005835E-01 A.U. after 12 cycles NFock= 11 Conv=0.27D-08 -V/T= 1.0016 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 0.000377399 -0.000385121 0.000198506 2 6 -0.000385445 -0.000400120 0.000095415 3 6 0.000291434 0.000570970 0.000066603 4 6 -0.000192961 0.000046164 -0.000273433 5 6 0.000148178 0.000015849 -0.000319040 6 6 -0.000309786 0.000545280 0.000055526 7 1 -0.000132269 -0.000049066 -0.000003778 8 1 0.000135516 -0.000048708 0.000063903 9 1 -0.000000748 -0.000183792 -0.000128832 10 1 -0.000037125 -0.000059488 0.000166627 11 1 0.000031734 -0.000051816 0.000365110 12 1 0.000027681 -0.000166366 -0.000279328 13 1 -0.000115051 0.000076033 0.000113798 14 1 0.000161444 0.000090179 -0.000121076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000570970 RMS 0.000226247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000477582 RMS 0.000120115 Search for a local minimum. Step number 6 out of a maximum of 81 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 DE= -3.99D-05 DEPred=-3.20D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 5.79D-02 DXNew= 1.4270D+00 1.7378D-01 Trust test= 1.25D+00 RLast= 5.79D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00885 0.02150 0.02154 0.02156 0.02157 Eigenvalues --- 0.02171 0.02180 0.04464 0.04819 0.06594 Eigenvalues --- 0.06663 0.10434 0.10526 0.10725 0.12769 Eigenvalues --- 0.15241 0.15993 0.16000 0.16001 0.21951 Eigenvalues --- 0.21999 0.22000 0.33720 0.33723 0.33832 Eigenvalues --- 0.33858 0.36904 0.37212 0.37230 0.38213 Eigenvalues --- 0.42282 0.43688 0.46453 0.46958 0.50575 Eigenvalues --- 0.82357 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-2.85789301D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.36600 -0.36600 Iteration 1 RMS(Cart)= 0.00501355 RMS(Int)= 0.00001504 Iteration 2 RMS(Cart)= 0.00001767 RMS(Int)= 0.00000590 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000590 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76336 -0.00007 0.00049 -0.00007 0.00042 2.76378 R2 2.53362 0.00046 -0.00095 0.00081 -0.00014 2.53348 R3 2.05535 0.00010 -0.00023 0.00021 -0.00002 2.05533 R4 2.53360 0.00048 -0.00098 0.00091 -0.00006 2.53353 R5 2.05534 0.00011 -0.00022 0.00023 0.00000 2.05535 R6 2.83346 0.00011 -0.00007 0.00004 -0.00003 2.83343 R7 2.05753 -0.00001 0.00012 -0.00003 0.00009 2.05762 R8 2.91585 0.00004 -0.00019 0.00023 0.00004 2.91589 R9 2.09733 0.00008 -0.00043 0.00035 -0.00007 2.09726 R10 2.09956 0.00019 -0.00141 0.00033 -0.00108 2.09848 R11 2.83352 0.00010 -0.00005 -0.00001 -0.00006 2.83347 R12 2.09778 0.00026 -0.00084 0.00069 -0.00015 2.09763 R13 2.09914 -0.00001 -0.00096 -0.00005 -0.00101 2.09813 R14 2.05766 -0.00003 0.00012 -0.00009 0.00003 2.05769 A1 2.11128 -0.00005 0.00001 -0.00011 -0.00012 2.11117 A2 2.03913 0.00012 -0.00122 0.00065 -0.00056 2.03857 A3 2.13275 -0.00008 0.00122 -0.00053 0.00070 2.13344 A4 2.11126 -0.00005 0.00004 -0.00010 -0.00008 2.11118 A5 2.03907 0.00013 -0.00124 0.00066 -0.00058 2.03849 A6 2.13284 -0.00008 0.00122 -0.00055 0.00067 2.13351 A7 2.15215 0.00003 0.00010 0.00015 0.00024 2.15239 A8 2.12893 -0.00020 0.00091 -0.00096 -0.00004 2.12889 A9 2.00207 0.00017 -0.00101 0.00081 -0.00019 2.00188 A10 2.01829 0.00000 -0.00004 -0.00008 -0.00013 2.01816 A11 1.89945 -0.00008 -0.00086 -0.00146 -0.00233 1.89712 A12 1.88739 0.00002 0.00099 0.00043 0.00143 1.88883 A13 1.90617 -0.00002 -0.00116 -0.00056 -0.00172 1.90445 A14 1.90277 0.00007 -0.00040 0.00137 0.00098 1.90374 A15 1.84159 0.00002 0.00167 0.00035 0.00202 1.84362 A16 2.01805 0.00003 -0.00005 0.00004 -0.00002 2.01802 A17 1.90803 -0.00001 -0.00108 -0.00030 -0.00138 1.90665 A18 1.90131 0.00002 -0.00036 0.00091 0.00055 1.90186 A19 1.89331 -0.00007 -0.00068 -0.00112 -0.00180 1.89151 A20 1.89342 0.00000 0.00071 0.00016 0.00087 1.89429 A21 1.84160 0.00003 0.00166 0.00034 0.00200 1.84360 A22 2.15264 0.00002 -0.00001 0.00005 0.00002 2.15265 A23 2.12861 -0.00018 0.00083 -0.00084 0.00000 2.12861 A24 2.00193 0.00016 -0.00082 0.00079 -0.00002 2.00190 D1 -0.02367 -0.00002 -0.00190 -0.00064 -0.00253 -0.02620 D2 3.11159 -0.00001 0.00008 0.00017 0.00024 3.11183 D3 3.12525 -0.00005 -0.00403 -0.00279 -0.00682 3.11843 D4 -0.02268 -0.00003 -0.00206 -0.00198 -0.00404 -0.02672 D5 0.01093 -0.00006 -0.00322 -0.00433 -0.00755 0.00338 D6 -3.12434 -0.00006 -0.00293 -0.00433 -0.00725 -3.13159 D7 -3.13838 -0.00003 -0.00098 -0.00206 -0.00304 -3.14142 D8 0.00953 -0.00004 -0.00069 -0.00205 -0.00274 0.00679 D9 -0.02016 0.00006 0.00528 0.00397 0.00926 -0.01091 D10 3.12977 0.00004 0.00523 0.00289 0.00812 3.13789 D11 3.12811 0.00004 0.00322 0.00312 0.00633 3.13444 D12 -0.00514 0.00002 0.00316 0.00204 0.00520 0.00006 D13 0.07006 -0.00001 -0.00349 -0.00231 -0.00579 0.06427 D14 2.22250 -0.00011 -0.00575 -0.00427 -0.01002 2.21248 D15 -2.06838 -0.00012 -0.00371 -0.00439 -0.00810 -2.07648 D16 -3.07932 0.00001 -0.00343 -0.00131 -0.00473 -3.08405 D17 -0.92688 -0.00009 -0.00569 -0.00327 -0.00896 -0.93584 D18 1.06542 -0.00010 -0.00365 -0.00339 -0.00704 1.05838 D19 -0.07631 -0.00006 -0.00131 -0.00225 -0.00356 -0.07987 D20 2.06574 -0.00014 -0.00311 -0.00394 -0.00705 2.05869 D21 -2.21320 -0.00010 -0.00192 -0.00321 -0.00513 -2.21833 D22 -2.22521 0.00007 0.00080 0.00020 0.00100 -2.22421 D23 -0.08316 -0.00001 -0.00100 -0.00149 -0.00249 -0.08565 D24 1.92109 0.00003 0.00019 -0.00076 -0.00057 1.92052 D25 2.05396 0.00001 -0.00034 -0.00066 -0.00100 2.05295 D26 -2.08717 -0.00006 -0.00214 -0.00235 -0.00450 -2.09167 D27 -0.08293 -0.00002 -0.00095 -0.00162 -0.00257 -0.08550 D28 0.04047 0.00010 0.00460 0.00560 0.01020 0.05067 D29 -3.10703 0.00011 0.00433 0.00559 0.00992 -3.09710 D30 -2.10937 0.00015 0.00660 0.00685 0.01346 -2.09591 D31 1.02632 0.00015 0.00634 0.00684 0.01318 1.03950 D32 2.18154 0.00015 0.00464 0.00695 0.01159 2.19313 D33 -0.96595 0.00015 0.00437 0.00694 0.01131 -0.95464 Item Value Threshold Converged? Maximum Force 0.000478 0.000450 NO RMS Force 0.000120 0.000300 YES Maximum Displacement 0.022060 0.001800 NO RMS Displacement 0.005014 0.001200 NO Predicted change in Energy=-9.064733D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.140107 -0.566294 -0.002149 2 6 0 -0.677894 -0.566407 0.028308 3 6 0 0.012276 0.582948 0.018822 4 6 0 -0.637136 1.933273 -0.036407 5 6 0 -2.179563 1.934400 0.006420 6 6 0 -2.829708 0.583380 -0.010246 7 1 0 -2.630442 -1.537049 -0.014701 8 1 0 -0.188227 -1.536998 0.062113 9 1 0 1.100646 0.602223 0.044507 10 1 0 -0.249808 2.548882 0.801867 11 1 0 -2.519946 2.475365 0.913966 12 1 0 -3.918342 0.602431 -0.023579 13 1 0 -2.564050 2.521740 -0.853771 14 1 0 -0.299424 2.443354 -0.963178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462530 0.000000 3 C 2.440072 1.340687 0.000000 4 C 2.916835 2.500849 1.499387 0.000000 5 C 2.501020 2.917109 2.575021 1.543022 0.000000 6 C 1.340659 2.440041 2.842133 2.574930 1.499407 7 H 1.087636 2.180926 3.388137 4.002109 3.500671 8 H 2.180878 1.087642 2.129847 3.500572 4.002390 9 H 3.445299 2.128183 1.088844 2.190462 3.540610 10 H 3.731487 3.238314 2.132309 1.109821 2.175841 11 H 3.199255 3.664685 3.285524 2.177623 1.110019 12 H 2.128026 3.445195 3.930894 3.540849 2.190523 13 H 3.231245 3.724553 3.340327 2.174253 1.110282 14 H 3.656457 3.191386 2.126638 1.110467 2.175794 6 7 8 9 10 6 C 0.000000 7 H 2.129777 0.000000 8 H 3.388018 2.443422 0.000000 9 H 3.930780 4.301280 2.497553 0.000000 10 H 3.343443 4.798858 4.152764 2.487328 0.000000 11 H 2.128315 4.119964 4.718223 4.168129 2.274093 12 H 1.088882 2.497226 4.300960 5.019449 4.234167 13 H 2.130574 4.145144 4.791319 4.233372 2.845627 14 H 3.281756 4.709232 4.111787 2.522972 1.768894 11 12 13 14 11 H 0.000000 12 H 2.518409 0.000000 13 H 1.768895 2.491400 0.000000 14 H 2.907819 4.167542 2.268622 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.282193 0.732423 0.013180 2 6 0 1.283719 -0.729924 -0.009892 3 6 0 0.134833 -1.420939 -0.010203 4 6 0 -1.216511 -0.772316 0.026143 5 6 0 -1.218263 0.769875 -0.024478 6 6 0 0.132002 1.421155 0.004514 7 1 0 2.252382 1.223576 0.034473 8 1 0 2.254992 -1.218994 -0.030009 9 1 0 0.116646 -2.509439 -0.030615 10 1 0 -1.822110 -1.164346 -0.817222 11 1 0 -1.748950 1.105256 -0.939920 12 1 0 0.112008 2.509826 0.012131 13 1 0 -1.815784 1.158230 0.826918 14 1 0 -1.737024 -1.105754 0.948652 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0724556 4.9708327 2.5925502 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.6404622097 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\cyclohexadienepm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000076 0.000290 0.000807 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.316923983981E-01 A.U. after 10 cycles NFock= 9 Conv=0.64D-08 -V/T= 1.0016 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 0.000574851 -0.000434780 0.000092768 2 6 -0.000546667 -0.000416077 0.000059085 3 6 0.000363263 0.000457708 0.000065696 4 6 -0.000284623 -0.000167025 -0.000068954 5 6 0.000246042 -0.000190148 -0.000225685 6 6 -0.000400620 0.000472952 0.000013642 7 1 -0.000180109 -0.000016953 0.000021363 8 1 0.000184759 -0.000009445 -0.000005588 9 1 -0.000015873 -0.000190121 -0.000023321 10 1 0.000089631 0.000148902 0.000116705 11 1 -0.000090698 0.000120481 0.000358913 12 1 0.000027063 -0.000168615 -0.000172010 13 1 -0.000181313 0.000212936 0.000014287 14 1 0.000214293 0.000180185 -0.000246901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000574851 RMS 0.000247428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000511142 RMS 0.000135998 Search for a local minimum. Step number 7 out of a maximum of 81 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 DE= -1.29D-05 DEPred=-9.06D-06 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 4.17D-02 DXNew= 1.4270D+00 1.2512D-01 Trust test= 1.42D+00 RLast= 4.17D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00541 0.02141 0.02154 0.02156 0.02158 Eigenvalues --- 0.02171 0.02241 0.04418 0.04816 0.06596 Eigenvalues --- 0.06933 0.10438 0.10516 0.10788 0.12744 Eigenvalues --- 0.14639 0.16000 0.16001 0.16104 0.21945 Eigenvalues --- 0.21963 0.22000 0.33721 0.33723 0.33787 Eigenvalues --- 0.33856 0.36975 0.37188 0.37230 0.38925 Eigenvalues --- 0.42288 0.43766 0.46465 0.47024 0.51636 Eigenvalues --- 0.83265 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-2.47766927D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.44936 -1.89374 0.44438 Iteration 1 RMS(Cart)= 0.00515646 RMS(Int)= 0.00001614 Iteration 2 RMS(Cart)= 0.00001917 RMS(Int)= 0.00000333 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000333 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76378 -0.00016 0.00001 -0.00064 -0.00063 2.76315 R2 2.53348 0.00051 0.00095 -0.00014 0.00081 2.53429 R3 2.05533 0.00010 0.00025 -0.00001 0.00024 2.05557 R4 2.53353 0.00047 0.00109 -0.00044 0.00065 2.53419 R5 2.05535 0.00009 0.00028 -0.00006 0.00022 2.05557 R6 2.83343 0.00021 0.00004 0.00015 0.00019 2.83362 R7 2.05762 -0.00002 -0.00001 -0.00008 -0.00009 2.05753 R8 2.91589 0.00017 0.00029 -0.00032 -0.00003 2.91586 R9 2.09726 0.00020 0.00041 0.00038 0.00079 2.09805 R10 2.09848 0.00035 0.00015 0.00027 0.00042 2.09890 R11 2.83347 0.00020 -0.00002 0.00016 0.00014 2.83360 R12 2.09763 0.00038 0.00080 0.00048 0.00128 2.09892 R13 2.09813 0.00016 -0.00030 0.00020 -0.00009 2.09804 R14 2.05769 -0.00003 -0.00011 -0.00003 -0.00014 2.05755 A1 2.11117 -0.00002 -0.00018 0.00008 -0.00011 2.11106 A2 2.03857 0.00017 0.00067 0.00051 0.00118 2.03975 A3 2.13344 -0.00015 -0.00048 -0.00059 -0.00107 2.13238 A4 2.11118 -0.00002 -0.00017 0.00006 -0.00010 2.11108 A5 2.03849 0.00017 0.00067 0.00060 0.00127 2.03976 A6 2.13351 -0.00016 -0.00050 -0.00065 -0.00116 2.13235 A7 2.15239 0.00004 0.00022 0.00003 0.00025 2.15264 A8 2.12889 -0.00021 -0.00116 -0.00055 -0.00171 2.12718 A9 2.00188 0.00017 0.00095 0.00051 0.00146 2.00334 A10 2.01816 -0.00002 -0.00015 -0.00009 -0.00025 2.01791 A11 1.89712 -0.00003 -0.00233 0.00035 -0.00198 1.89515 A12 1.88883 0.00000 0.00087 0.00057 0.00144 1.89026 A13 1.90445 0.00001 -0.00108 -0.00012 -0.00120 1.90325 A14 1.90374 0.00008 0.00190 -0.00007 0.00183 1.90557 A15 1.84362 -0.00005 0.00090 -0.00070 0.00021 1.84382 A16 2.01802 -0.00001 0.00003 -0.00015 -0.00013 2.01789 A17 1.90665 0.00002 -0.00069 -0.00034 -0.00103 1.90562 A18 1.90186 0.00005 0.00123 0.00015 0.00138 1.90324 A19 1.89151 -0.00002 -0.00178 0.00027 -0.00150 1.89001 A20 1.89429 0.00000 0.00041 0.00071 0.00112 1.89541 A21 1.84360 -0.00005 0.00088 -0.00069 0.00019 1.84379 A22 2.15265 0.00002 0.00004 -0.00007 -0.00004 2.15262 A23 2.12861 -0.00019 -0.00101 -0.00042 -0.00142 2.12719 A24 2.00190 0.00016 0.00096 0.00049 0.00146 2.00336 D1 -0.02620 -0.00001 -0.00137 -0.00136 -0.00273 -0.02893 D2 3.11183 0.00000 0.00025 0.00108 0.00134 3.11317 D3 3.11843 -0.00001 -0.00498 -0.00106 -0.00606 3.11237 D4 -0.02672 0.00000 -0.00336 0.00137 -0.00198 -0.02871 D5 0.00338 -0.00002 -0.00704 -0.00039 -0.00743 -0.00404 D6 -3.13159 -0.00003 -0.00696 -0.00058 -0.00754 -3.13913 D7 -3.14142 -0.00002 -0.00321 -0.00070 -0.00392 3.13785 D8 0.00679 -0.00003 -0.00313 -0.00089 -0.00403 0.00277 D9 -0.01091 0.00002 0.00700 0.00116 0.00816 -0.00275 D10 3.13789 0.00001 0.00543 0.00198 0.00741 -3.13788 D11 3.13444 0.00000 0.00527 -0.00142 0.00386 3.13830 D12 0.00006 -0.00001 0.00369 -0.00059 0.00311 0.00317 D13 0.06427 0.00002 -0.00417 0.00066 -0.00351 0.06076 D14 2.21248 0.00000 -0.00754 0.00071 -0.00683 2.20565 D15 -2.07648 -0.00008 -0.00723 0.00037 -0.00686 -2.08334 D16 -3.08405 0.00002 -0.00270 -0.00011 -0.00281 -3.08687 D17 -0.93584 0.00000 -0.00608 -0.00006 -0.00613 -0.94198 D18 1.05838 -0.00007 -0.00577 -0.00040 -0.00616 1.05222 D19 -0.07987 -0.00005 -0.00357 -0.00217 -0.00574 -0.08561 D20 2.05869 -0.00007 -0.00644 -0.00219 -0.00863 2.05006 D21 -2.21833 -0.00009 -0.00510 -0.00311 -0.00821 -2.22654 D22 -2.22421 -0.00001 0.00047 -0.00247 -0.00199 -2.22621 D23 -0.08565 -0.00003 -0.00240 -0.00249 -0.00489 -0.09054 D24 1.92052 -0.00005 -0.00106 -0.00341 -0.00447 1.91605 D25 2.05295 0.00000 -0.00104 -0.00154 -0.00258 2.05038 D26 -2.09167 -0.00002 -0.00391 -0.00156 -0.00547 -2.09714 D27 -0.08550 -0.00004 -0.00257 -0.00248 -0.00505 -0.09055 D28 0.05067 0.00006 0.00920 0.00213 0.01133 0.06200 D29 -3.09710 0.00006 0.00912 0.00230 0.01142 -3.08568 D30 -2.09591 0.00006 0.01148 0.00248 0.01396 -2.08195 D31 1.03950 0.00006 0.01141 0.00265 0.01405 1.05355 D32 2.19313 0.00012 0.01116 0.00278 0.01394 2.20707 D33 -0.95464 0.00013 0.01108 0.00295 0.01403 -0.94061 Item Value Threshold Converged? Maximum Force 0.000511 0.000450 NO RMS Force 0.000136 0.000300 YES Maximum Displacement 0.024141 0.001800 NO RMS Displacement 0.005156 0.001200 NO Predicted change in Energy=-4.783939D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.139994 -0.566433 0.000033 2 6 0 -0.678169 -0.566389 0.033005 3 6 0 0.012134 0.583213 0.016717 4 6 0 -0.637247 1.933653 -0.038800 5 6 0 -2.179564 1.934675 0.007296 6 6 0 -2.829685 0.583631 -0.014103 7 1 0 -2.631425 -1.536774 -0.012528 8 1 0 -0.187238 -1.536340 0.070460 9 1 0 1.100596 0.600687 0.037353 10 1 0 -0.249240 2.547632 0.800911 11 1 0 -2.517058 2.469466 0.920395 12 1 0 -3.918125 0.601162 -0.036353 13 1 0 -2.567207 2.527754 -0.847459 14 1 0 -0.299502 2.445311 -0.964956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462197 0.000000 3 C 2.440004 1.341033 0.000000 4 C 2.917222 2.501408 1.499488 0.000000 5 C 2.501432 2.917219 2.574893 1.543005 0.000000 6 C 1.341089 2.440038 2.841986 2.574870 1.499479 7 H 1.087761 2.181497 3.388747 4.002661 3.500790 8 H 2.181498 1.087760 2.129588 3.500757 4.002661 9 H 3.444558 2.127461 1.088798 2.191506 3.541169 10 H 3.730115 3.235860 2.131248 1.110241 2.175245 11 H 3.194671 3.658604 3.281980 2.177347 1.110699 12 H 2.127523 3.444605 3.930658 3.541143 2.191519 13 H 3.236472 3.730604 3.343806 2.175231 1.110233 14 H 3.659128 3.195255 2.127958 1.110689 2.177305 6 7 8 9 10 6 C 0.000000 7 H 2.129653 0.000000 8 H 3.388798 2.445596 0.000000 9 H 3.930655 4.301070 2.495295 0.000000 10 H 3.343688 4.797797 4.149245 2.489111 0.000000 11 H 2.127768 4.115019 4.711362 4.166475 2.272308 12 H 1.088808 2.495383 4.301145 5.019262 4.236800 13 H 2.131430 4.149894 4.798301 4.236657 2.844379 14 H 3.282043 4.711898 4.115609 2.523398 1.769543 11 12 13 14 11 H 0.000000 12 H 2.523671 0.000000 13 H 1.769526 2.488901 0.000000 14 H 2.910788 4.166248 2.272243 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.282984 0.731344 0.012359 2 6 0 1.283373 -0.730638 -0.012680 3 6 0 0.133661 -1.420930 -0.007454 4 6 0 -1.217386 -0.771359 0.027143 5 6 0 -1.217824 0.770684 -0.027330 6 6 0 0.132829 1.421015 0.007941 7 1 0 2.253079 1.222910 0.034750 8 1 0 2.253729 -1.221691 -0.034976 9 1 0 0.116461 -2.509489 -0.022409 10 1 0 -1.820497 -1.163962 -0.818290 11 1 0 -1.740812 1.103180 -0.949058 12 1 0 0.115006 2.509558 0.024059 13 1 0 -1.821865 1.162913 0.817601 14 1 0 -1.740928 -1.104115 0.948450 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0725610 4.9692987 2.5923337 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.6330623653 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\cyclohexadienepm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000115 0.000276 0.000360 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.316832891063E-01 A.U. after 10 cycles NFock= 9 Conv=0.48D-08 -V/T= 1.0016 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 0.000188930 -0.000061927 0.000053490 2 6 -0.000226769 -0.000123034 -0.000076908 3 6 0.000128578 0.000121553 0.000051880 4 6 -0.000109720 -0.000177619 0.000054513 5 6 0.000109383 -0.000181278 -0.000044823 6 6 -0.000101057 0.000055478 -0.000058455 7 1 -0.000062391 0.000006976 0.000012412 8 1 0.000060909 0.000000858 -0.000005313 9 1 -0.000006736 -0.000019888 0.000061131 10 1 0.000078000 0.000176668 -0.000053880 11 1 -0.000059932 0.000038079 0.000109287 12 1 0.000015413 -0.000024132 -0.000042995 13 1 -0.000082629 0.000164935 0.000048538 14 1 0.000068024 0.000023331 -0.000108877 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226769 RMS 0.000095649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000149641 RMS 0.000046373 Search for a local minimum. Step number 8 out of a maximum of 81 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= -9.11D-06 DEPred=-4.78D-06 R= 1.90D+00 TightC=F SS= 1.41D+00 RLast= 4.35D-02 DXNew= 1.4270D+00 1.3050D-01 Trust test= 1.90D+00 RLast= 4.35D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00420 0.02096 0.02155 0.02155 0.02156 Eigenvalues --- 0.02177 0.02398 0.04480 0.04860 0.06595 Eigenvalues --- 0.06884 0.10455 0.10499 0.10591 0.12490 Eigenvalues --- 0.12843 0.16000 0.16001 0.16162 0.21798 Eigenvalues --- 0.21960 0.22000 0.33609 0.33721 0.33723 Eigenvalues --- 0.33857 0.35712 0.37015 0.37230 0.37362 Eigenvalues --- 0.42301 0.43496 0.46483 0.46597 0.50668 Eigenvalues --- 0.76790 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-5.12063140D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.43028 -0.54423 0.09316 0.02079 Iteration 1 RMS(Cart)= 0.00242036 RMS(Int)= 0.00000377 Iteration 2 RMS(Cart)= 0.00000424 RMS(Int)= 0.00000097 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76315 -0.00007 -0.00035 -0.00008 -0.00042 2.76273 R2 2.53429 0.00008 0.00042 -0.00020 0.00022 2.53452 R3 2.05557 0.00002 0.00012 0.00000 0.00012 2.05569 R4 2.53419 0.00015 0.00034 0.00007 0.00042 2.53460 R5 2.05557 0.00003 0.00011 0.00003 0.00013 2.05570 R6 2.83362 0.00003 0.00009 -0.00010 -0.00001 2.83361 R7 2.05753 -0.00001 -0.00005 0.00000 -0.00005 2.05748 R8 2.91586 0.00007 -0.00001 -0.00005 -0.00005 2.91580 R9 2.09805 0.00008 0.00037 0.00007 0.00044 2.09850 R10 2.09890 0.00012 0.00038 -0.00001 0.00037 2.09927 R11 2.83360 0.00004 0.00007 -0.00009 -0.00002 2.83359 R12 2.09892 0.00013 0.00062 0.00008 0.00070 2.09961 R13 2.09804 0.00008 0.00013 -0.00002 0.00011 2.09815 R14 2.05755 -0.00001 -0.00007 -0.00004 -0.00011 2.05744 A1 2.11106 0.00001 -0.00004 0.00005 0.00001 2.11106 A2 2.03975 0.00006 0.00064 0.00009 0.00073 2.04048 A3 2.13238 -0.00006 -0.00061 -0.00014 -0.00074 2.13164 A4 2.11108 0.00000 -0.00004 0.00003 0.00000 2.11107 A5 2.03976 0.00005 0.00068 0.00005 0.00073 2.04048 A6 2.13235 -0.00006 -0.00064 -0.00008 -0.00072 2.13163 A7 2.15264 -0.00001 0.00008 -0.00012 -0.00005 2.15260 A8 2.12718 -0.00002 -0.00078 0.00023 -0.00056 2.12663 A9 2.00334 0.00003 0.00071 -0.00011 0.00060 2.00394 A10 2.01791 -0.00001 -0.00009 -0.00004 -0.00013 2.01778 A11 1.89515 0.00003 -0.00054 0.00031 -0.00023 1.89492 A12 1.89026 -0.00001 0.00040 -0.00002 0.00037 1.89064 A13 1.90325 0.00001 -0.00025 -0.00001 -0.00026 1.90299 A14 1.90557 0.00004 0.00070 0.00017 0.00087 1.90644 A15 1.84382 -0.00005 -0.00024 -0.00046 -0.00069 1.84313 A16 2.01789 0.00000 -0.00005 0.00001 -0.00004 2.01785 A17 1.90562 0.00002 -0.00023 0.00003 -0.00019 1.90543 A18 1.90324 0.00002 0.00055 0.00013 0.00068 1.90392 A19 1.89001 0.00000 -0.00040 -0.00014 -0.00054 1.88947 A20 1.89541 0.00001 0.00034 0.00037 0.00071 1.89612 A21 1.84379 -0.00005 -0.00024 -0.00045 -0.00069 1.84310 A22 2.15262 0.00000 -0.00002 -0.00009 -0.00011 2.15251 A23 2.12719 -0.00003 -0.00066 0.00014 -0.00052 2.12667 A24 2.00336 0.00002 0.00068 -0.00005 0.00063 2.00399 D1 -0.02893 0.00001 -0.00078 0.00003 -0.00075 -0.02968 D2 3.11317 0.00000 0.00055 -0.00039 0.00016 3.11333 D3 3.11237 0.00001 -0.00160 -0.00022 -0.00182 3.11055 D4 -0.02871 0.00000 -0.00028 -0.00064 -0.00092 -0.02962 D5 -0.00404 -0.00001 -0.00215 -0.00103 -0.00318 -0.00722 D6 -3.13913 0.00000 -0.00225 -0.00052 -0.00277 3.14129 D7 3.13785 -0.00001 -0.00128 -0.00076 -0.00205 3.13580 D8 0.00277 -0.00001 -0.00138 -0.00026 -0.00164 0.00113 D9 -0.00275 -0.00002 0.00216 -0.00029 0.00187 -0.00088 D10 -3.13788 -0.00002 0.00196 -0.00007 0.00190 -3.13599 D11 3.13830 -0.00001 0.00076 0.00016 0.00092 3.13922 D12 0.00317 -0.00001 0.00057 0.00038 0.00094 0.00411 D13 0.06076 0.00003 -0.00065 0.00140 0.00075 0.06151 D14 2.20565 0.00006 -0.00147 0.00161 0.00014 2.20579 D15 -2.08334 0.00000 -0.00182 0.00122 -0.00060 -2.08394 D16 -3.08687 0.00003 -0.00048 0.00120 0.00072 -3.08615 D17 -0.94198 0.00006 -0.00130 0.00140 0.00011 -0.94187 D18 1.05222 0.00000 -0.00164 0.00101 -0.00063 1.05159 D19 -0.08561 -0.00003 -0.00199 -0.00217 -0.00416 -0.08976 D20 2.05006 -0.00002 -0.00273 -0.00232 -0.00505 2.04501 D21 -2.22654 -0.00006 -0.00284 -0.00276 -0.00560 -2.23214 D22 -2.22621 -0.00007 -0.00102 -0.00254 -0.00356 -2.22976 D23 -0.09054 -0.00005 -0.00176 -0.00269 -0.00445 -0.09499 D24 1.91605 -0.00009 -0.00187 -0.00314 -0.00500 1.91105 D25 2.05038 -0.00003 -0.00098 -0.00209 -0.00306 2.04731 D26 -2.09714 -0.00002 -0.00172 -0.00224 -0.00396 -2.10110 D27 -0.09055 -0.00005 -0.00183 -0.00268 -0.00451 -0.09506 D28 0.06200 0.00002 0.00345 0.00211 0.00556 0.06755 D29 -3.08568 0.00002 0.00354 0.00163 0.00517 -3.08051 D30 -2.08195 0.00000 0.00410 0.00216 0.00626 -2.07569 D31 1.05355 0.00000 0.00418 0.00169 0.00587 1.05943 D32 2.20707 0.00006 0.00441 0.00258 0.00699 2.21406 D33 -0.94061 0.00005 0.00450 0.00210 0.00660 -0.93401 Item Value Threshold Converged? Maximum Force 0.000150 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.010322 0.001800 NO RMS Displacement 0.002421 0.001200 NO Predicted change in Energy=-1.577968D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.139922 -0.566521 0.000398 2 6 0 -0.678351 -0.566448 0.034699 3 6 0 0.012112 0.583288 0.016557 4 6 0 -0.637298 1.933657 -0.040127 5 6 0 -2.179520 1.934607 0.008084 6 6 0 -2.829655 0.583625 -0.015990 7 1 0 -2.632068 -1.536566 -0.012302 8 1 0 -0.186727 -1.536062 0.073825 9 1 0 1.100570 0.600125 0.036414 10 1 0 -0.248372 2.548621 0.798749 11 1 0 -2.515638 2.466400 0.923886 12 1 0 -3.917969 0.600558 -0.041816 13 1 0 -2.569017 2.531092 -0.843530 14 1 0 -0.299870 2.444874 -0.966876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461973 0.000000 3 C 2.439994 1.341254 0.000000 4 C 2.917261 2.501562 1.499480 0.000000 5 C 2.501453 2.917104 2.574760 1.542976 0.000000 6 C 1.341208 2.439949 2.841954 2.574801 1.499469 7 H 1.087822 2.181822 3.389145 4.002790 3.500608 8 H 2.181827 1.087830 2.129427 3.500706 4.002635 9 H 3.444292 2.127312 1.088769 2.191883 3.541276 10 H 3.730876 3.236095 2.131246 1.110476 2.175201 11 H 3.192586 3.655742 3.280073 2.177452 1.111068 12 H 2.127277 3.444253 3.930552 3.541180 2.191889 13 H 3.239065 3.733719 3.346030 2.175758 1.110292 14 H 3.659223 3.196007 2.128374 1.110884 2.178073 6 7 8 9 10 6 C 0.000000 7 H 2.129382 0.000000 8 H 3.389131 2.446857 0.000000 9 H 3.930609 4.301210 2.494359 0.000000 10 H 3.344851 4.798808 4.148969 2.489465 0.000000 11 H 2.127631 4.112632 4.708092 4.165039 2.272205 12 H 1.088751 2.494336 4.301241 5.019148 4.238801 13 H 2.131990 4.152199 4.801935 4.238963 2.843023 14 H 3.281500 4.711924 4.116274 2.524069 1.769420 11 12 13 14 11 H 0.000000 12 H 2.525960 0.000000 13 H 1.769405 2.487846 0.000000 14 H 2.912914 4.165078 2.274132 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.283875 0.729823 0.012248 2 6 0 1.282626 -0.731920 -0.013676 3 6 0 0.131979 -1.421071 -0.006868 4 6 0 -1.218298 -0.769941 0.028136 5 6 0 -1.216884 0.771979 -0.028918 6 6 0 0.134383 1.420836 0.009391 7 1 0 2.254214 1.221024 0.035025 8 1 0 2.252124 -1.224769 -0.037090 9 1 0 0.114192 -2.509607 -0.020711 10 1 0 -1.822493 -1.163038 -0.816601 11 1 0 -1.736084 1.103385 -0.953620 12 1 0 0.118324 2.509296 0.028754 13 1 0 -1.824199 1.166981 0.812444 14 1 0 -1.742163 -1.101509 0.949923 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0725911 4.9689122 2.5923128 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.6300815684 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\cyclohexadienepm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000079 0.000090 0.000561 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.316805793665E-01 A.U. after 9 cycles NFock= 8 Conv=0.74D-08 -V/T= 1.0016 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 0.000006270 0.000010955 0.000012987 2 6 0.000029384 0.000051579 -0.000073481 3 6 -0.000023427 -0.000073064 0.000049930 4 6 -0.000017425 -0.000081557 0.000077780 5 6 0.000026254 -0.000068340 0.000034428 6 6 -0.000002307 -0.000025319 -0.000069013 7 1 0.000010890 -0.000002121 -0.000002023 8 1 -0.000010717 0.000004846 -0.000010428 9 1 -0.000005964 0.000035380 0.000080604 10 1 0.000040953 0.000125509 -0.000120295 11 1 -0.000011977 -0.000040701 0.000003898 12 1 -0.000005019 0.000034542 0.000001490 13 1 -0.000011873 0.000099457 0.000062930 14 1 -0.000025041 -0.000071166 -0.000048807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125509 RMS 0.000050651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086279 RMS 0.000028001 Search for a local minimum. Step number 9 out of a maximum of 81 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 9 DE= -2.71D-06 DEPred=-1.58D-06 R= 1.72D+00 TightC=F SS= 1.41D+00 RLast= 2.12D-02 DXNew= 1.4270D+00 6.3569D-02 Trust test= 1.72D+00 RLast= 2.12D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00225 0.01481 0.02153 0.02156 0.02157 Eigenvalues --- 0.02177 0.02256 0.04538 0.04841 0.06472 Eigenvalues --- 0.06595 0.10431 0.10516 0.10787 0.12774 Eigenvalues --- 0.15211 0.16000 0.16020 0.16108 0.21947 Eigenvalues --- 0.21998 0.22036 0.33718 0.33723 0.33831 Eigenvalues --- 0.33867 0.36663 0.37229 0.37325 0.37419 Eigenvalues --- 0.42513 0.43643 0.46667 0.47152 0.50959 Eigenvalues --- 0.78915 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-4.32835953D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.94114 -0.69501 -0.47128 0.26488 -0.03973 Iteration 1 RMS(Cart)= 0.00449278 RMS(Int)= 0.00001224 Iteration 2 RMS(Cart)= 0.00001386 RMS(Int)= 0.00000335 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000335 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76273 0.00000 -0.00059 0.00000 -0.00059 2.76214 R2 2.53452 0.00000 0.00034 0.00011 0.00045 2.53496 R3 2.05569 0.00000 0.00015 0.00004 0.00018 2.05587 R4 2.53460 -0.00006 0.00046 -0.00006 0.00040 2.53501 R5 2.05570 -0.00001 0.00015 0.00001 0.00017 2.05587 R6 2.83361 -0.00002 0.00003 -0.00009 -0.00006 2.83355 R7 2.05748 0.00000 -0.00008 -0.00003 -0.00011 2.05737 R8 2.91580 -0.00001 -0.00009 -0.00008 -0.00018 2.91563 R9 2.09850 -0.00001 0.00058 -0.00001 0.00058 2.09907 R10 2.09927 0.00000 0.00054 0.00000 0.00054 2.09981 R11 2.83359 -0.00002 0.00002 -0.00009 -0.00007 2.83352 R12 2.09961 -0.00001 0.00092 0.00007 0.00099 2.10060 R13 2.09815 0.00001 0.00020 -0.00008 0.00013 2.09828 R14 2.05744 0.00001 -0.00013 -0.00001 -0.00013 2.05731 A1 2.11106 0.00000 0.00001 0.00001 0.00001 2.11107 A2 2.04048 -0.00001 0.00097 -0.00002 0.00095 2.04144 A3 2.13164 0.00001 -0.00098 0.00002 -0.00096 2.13067 A4 2.11107 0.00001 -0.00001 0.00000 0.00000 2.11107 A5 2.04048 -0.00001 0.00099 0.00001 0.00100 2.04148 A6 2.13163 0.00000 -0.00099 -0.00001 -0.00100 2.13063 A7 2.15260 0.00000 -0.00002 -0.00010 -0.00012 2.15247 A8 2.12663 0.00004 -0.00084 0.00016 -0.00067 2.12596 A9 2.00394 -0.00003 0.00086 -0.00007 0.00079 2.00474 A10 2.01778 0.00001 -0.00015 -0.00003 -0.00019 2.01759 A11 1.89492 0.00003 -0.00027 0.00029 0.00002 1.89493 A12 1.89064 -0.00001 0.00049 -0.00007 0.00043 1.89106 A13 1.90299 0.00000 -0.00028 -0.00002 -0.00030 1.90269 A14 1.90644 0.00000 0.00101 0.00018 0.00119 1.90764 A15 1.84313 -0.00002 -0.00088 -0.00039 -0.00127 1.84186 A16 2.01785 0.00000 -0.00007 -0.00006 -0.00015 2.01770 A17 1.90543 0.00001 -0.00024 0.00009 -0.00014 1.90528 A18 1.90392 0.00000 0.00082 0.00010 0.00092 1.90485 A19 1.88947 0.00001 -0.00055 -0.00021 -0.00075 1.88872 A20 1.89612 0.00001 0.00082 0.00042 0.00124 1.89736 A21 1.84310 -0.00003 -0.00087 -0.00037 -0.00124 1.84186 A22 2.15251 -0.00001 -0.00012 -0.00015 -0.00027 2.15224 A23 2.12667 0.00004 -0.00075 0.00020 -0.00054 2.12612 A24 2.00399 -0.00003 0.00087 -0.00006 0.00081 2.00480 D1 -0.02968 0.00000 -0.00101 -0.00094 -0.00195 -0.03163 D2 3.11333 -0.00001 0.00043 -0.00080 -0.00037 3.11296 D3 3.11055 0.00000 -0.00211 -0.00102 -0.00313 3.10742 D4 -0.02962 0.00000 -0.00066 -0.00088 -0.00154 -0.03117 D5 -0.00722 0.00001 -0.00347 -0.00084 -0.00431 -0.01154 D6 3.14129 0.00001 -0.00314 -0.00032 -0.00346 3.13783 D7 3.13580 0.00000 -0.00232 -0.00076 -0.00308 3.13272 D8 0.00113 0.00000 -0.00199 -0.00024 -0.00223 -0.00110 D9 -0.00088 -0.00002 0.00226 -0.00020 0.00206 0.00118 D10 -3.13599 -0.00001 0.00235 0.00029 0.00263 -3.13336 D11 3.13922 -0.00002 0.00074 -0.00034 0.00040 3.13961 D12 0.00411 -0.00001 0.00083 0.00014 0.00097 0.00508 D13 0.06151 0.00004 0.00077 0.00282 0.00359 0.06510 D14 2.20579 0.00007 0.00008 0.00300 0.00308 2.20887 D15 -2.08394 0.00004 -0.00083 0.00265 0.00182 -2.08212 D16 -3.08615 0.00003 0.00068 0.00237 0.00305 -3.08310 D17 -0.94187 0.00006 -0.00001 0.00254 0.00253 -0.93934 D18 1.05159 0.00004 -0.00092 0.00220 0.00128 1.05286 D19 -0.08976 -0.00003 -0.00466 -0.00419 -0.00886 -0.09862 D20 2.04501 -0.00002 -0.00563 -0.00444 -0.01007 2.03494 D21 -2.23214 -0.00004 -0.00635 -0.00477 -0.01112 -2.24326 D22 -2.22976 -0.00008 -0.00397 -0.00453 -0.00851 -2.23827 D23 -0.09499 -0.00006 -0.00494 -0.00478 -0.00972 -0.10471 D24 1.91105 -0.00009 -0.00566 -0.00512 -0.01077 1.90027 D25 2.04731 -0.00005 -0.00333 -0.00416 -0.00749 2.03983 D26 -2.10110 -0.00003 -0.00430 -0.00440 -0.00870 -2.10980 D27 -0.09506 -0.00006 -0.00501 -0.00474 -0.00975 -0.10481 D28 0.06755 0.00001 0.00622 0.00343 0.00966 0.07721 D29 -3.08051 0.00001 0.00591 0.00294 0.00885 -3.07166 D30 -2.07569 -0.00001 0.00702 0.00352 0.01054 -2.06515 D31 1.05943 -0.00001 0.00671 0.00302 0.00973 1.06916 D32 2.21406 0.00001 0.00790 0.00385 0.01175 2.22580 D33 -0.93401 0.00001 0.00759 0.00335 0.01094 -0.92307 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.016535 0.001800 NO RMS Displacement 0.004494 0.001200 NO Predicted change in Energy=-2.718554D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.139775 -0.566652 0.000193 2 6 0 -0.678592 -0.566489 0.037629 3 6 0 0.012039 0.583358 0.017226 4 6 0 -0.637443 1.933519 -0.042673 5 6 0 -2.179428 1.934457 0.009943 6 6 0 -2.829635 0.583648 -0.019180 7 1 0 -2.632805 -1.536344 -0.013464 8 1 0 -0.186026 -1.535612 0.079447 9 1 0 1.100455 0.599442 0.036955 10 1 0 -0.246398 2.551607 0.793320 11 1 0 -2.512823 2.460792 0.930515 12 1 0 -3.917741 0.599911 -0.050565 13 1 0 -2.572189 2.537134 -0.835880 14 1 0 -0.301365 2.442478 -0.971495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461663 0.000000 3 C 2.439901 1.341468 0.000000 4 C 2.917138 2.501636 1.499449 0.000000 5 C 2.501443 2.916849 2.574500 1.542883 0.000000 6 C 1.341444 2.439883 2.841907 2.574569 1.499434 7 H 1.087919 2.182242 3.389584 4.002783 3.500366 8 H 2.182269 1.087919 2.129116 3.500508 4.002482 9 H 3.443866 2.127064 1.088713 2.192348 3.541275 10 H 3.733292 3.237342 2.131459 1.110781 2.175123 11 H 3.189056 3.650491 3.276245 2.177651 1.111590 12 H 2.127113 3.443886 3.930399 3.541034 2.192352 13 H 3.243377 3.739146 3.350115 2.176413 1.110360 14 H 3.657703 3.196016 2.128878 1.111170 2.179089 6 7 8 9 10 6 C 0.000000 7 H 2.129118 0.000000 8 H 3.389640 2.448542 0.000000 9 H 3.930522 4.301320 2.493049 0.000000 10 H 3.347556 4.801790 4.149532 2.489387 0.000000 11 H 2.127430 4.108842 4.702079 4.161592 2.272390 12 H 1.088680 2.493195 4.301518 5.018958 4.242643 13 H 2.132929 4.156112 4.808208 4.243207 2.839685 14 H 3.279375 4.710039 4.116186 2.525639 1.769040 11 12 13 14 11 H 0.000000 12 H 2.529662 0.000000 13 H 1.769041 2.485973 0.000000 14 H 2.916938 4.161891 2.276839 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.284277 0.729096 0.012584 2 6 0 1.282350 -0.732297 -0.015459 3 6 0 0.131253 -1.421087 -0.006530 4 6 0 -1.218590 -0.769245 0.030507 5 6 0 -1.216393 0.772369 -0.032026 6 6 0 0.134898 1.420759 0.011606 7 1 0 2.254457 1.220775 0.036488 8 1 0 2.251188 -1.226548 -0.040698 9 1 0 0.113744 -2.509583 -0.019485 10 1 0 -1.825671 -1.164762 -0.811428 11 1 0 -1.729428 1.100596 -0.961916 12 1 0 0.119902 2.509068 0.035770 13 1 0 -1.830094 1.171462 0.802837 14 1 0 -1.740868 -1.098578 0.954339 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0727467 4.9685938 2.5924350 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.6271977859 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\cyclohexadienepm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000171 0.000113 0.000222 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.316766678804E-01 A.U. after 10 cycles NFock= 9 Conv=0.28D-08 -V/T= 1.0016 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 -0.000314951 0.000172188 -0.000020872 2 6 0.000328932 0.000196986 -0.000098714 3 6 -0.000173894 -0.000240444 0.000038429 4 6 0.000128278 0.000099949 0.000103775 5 6 -0.000103059 0.000110140 0.000157076 6 6 0.000170998 -0.000209304 -0.000085507 7 1 0.000108310 -0.000000621 -0.000029303 8 1 -0.000109350 0.000000109 0.000002398 9 1 0.000007414 0.000107866 0.000112464 10 1 -0.000013617 0.000041159 -0.000196270 11 1 0.000059879 -0.000161231 -0.000128699 12 1 -0.000021486 0.000096852 0.000056492 13 1 0.000083405 -0.000001859 0.000069237 14 1 -0.000150858 -0.000211791 0.000019495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000328932 RMS 0.000135292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000221943 RMS 0.000073162 Search for a local minimum. Step number 10 out of a maximum of 81 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 9 10 DE= -3.91D-06 DEPred=-2.72D-06 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 3.98D-02 DXNew= 1.4270D+00 1.1929D-01 Trust test= 1.44D+00 RLast= 3.98D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00115 0.01012 0.02148 0.02156 0.02158 Eigenvalues --- 0.02184 0.02266 0.04476 0.04824 0.06593 Eigenvalues --- 0.06972 0.10423 0.10518 0.10920 0.12766 Eigenvalues --- 0.15930 0.16000 0.16006 0.17317 0.21946 Eigenvalues --- 0.22001 0.22132 0.33721 0.33727 0.33851 Eigenvalues --- 0.33893 0.36979 0.37230 0.37317 0.40512 Eigenvalues --- 0.42507 0.44723 0.46687 0.47462 0.52656 Eigenvalues --- 0.89294 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-9.06633778D-07. DidBck=T Rises=F RFO-DIIS coefs: -0.24728 3.65560 -2.00481 -0.82942 0.42591 Iteration 1 RMS(Cart)= 0.00355909 RMS(Int)= 0.00000943 Iteration 2 RMS(Cart)= 0.00000895 RMS(Int)= 0.00000535 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000535 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76214 0.00012 -0.00072 -0.00003 -0.00074 2.76140 R2 2.53496 -0.00020 0.00037 0.00027 0.00064 2.53560 R3 2.05587 -0.00005 0.00015 0.00008 0.00023 2.05610 R4 2.53501 -0.00022 0.00079 -0.00025 0.00055 2.53556 R5 2.05587 -0.00005 0.00020 0.00001 0.00021 2.05608 R6 2.83355 -0.00008 0.00013 -0.00019 -0.00006 2.83349 R7 2.05737 0.00001 -0.00007 -0.00006 -0.00013 2.05724 R8 2.91563 -0.00010 0.00006 -0.00019 -0.00014 2.91549 R9 2.09907 -0.00013 0.00070 0.00001 0.00071 2.09978 R10 2.09981 -0.00016 0.00084 -0.00004 0.00080 2.10061 R11 2.83352 -0.00008 0.00011 -0.00018 -0.00007 2.83345 R12 2.10060 -0.00020 0.00103 0.00013 0.00116 2.10176 R13 2.09828 -0.00008 0.00050 -0.00014 0.00035 2.09863 R14 2.05731 0.00002 -0.00016 0.00001 -0.00015 2.05716 A1 2.11107 0.00000 0.00001 0.00002 0.00003 2.11110 A2 2.04144 -0.00010 0.00129 -0.00006 0.00123 2.04267 A3 2.13067 0.00010 -0.00131 0.00004 -0.00127 2.12941 A4 2.11107 0.00000 -0.00001 0.00002 0.00001 2.11108 A5 2.04148 -0.00010 0.00126 0.00003 0.00129 2.04277 A6 2.13063 0.00010 -0.00125 -0.00006 -0.00131 2.12932 A7 2.15247 -0.00002 0.00005 -0.00018 -0.00013 2.15234 A8 2.12596 0.00012 -0.00117 0.00034 -0.00083 2.12512 A9 2.00474 -0.00010 0.00113 -0.00016 0.00096 2.00570 A10 2.01759 0.00002 -0.00011 -0.00002 -0.00014 2.01745 A11 1.89493 0.00003 -0.00038 0.00058 0.00021 1.89514 A12 1.89106 -0.00001 0.00034 -0.00005 0.00029 1.89135 A13 1.90269 -0.00001 0.00000 -0.00004 -0.00003 1.90266 A14 1.90764 -0.00005 0.00094 0.00027 0.00122 1.90885 A15 1.84186 0.00002 -0.00087 -0.00084 -0.00171 1.84015 A16 2.01770 0.00001 0.00004 -0.00014 -0.00013 2.01757 A17 1.90528 0.00000 -0.00011 0.00014 0.00004 1.90532 A18 1.90485 -0.00004 0.00082 0.00020 0.00102 1.90587 A19 1.88872 0.00001 -0.00021 -0.00032 -0.00052 1.88819 A20 1.89736 0.00000 0.00024 0.00085 0.00109 1.89846 A21 1.84186 0.00002 -0.00088 -0.00079 -0.00168 1.84018 A22 2.15224 -0.00002 0.00006 -0.00032 -0.00027 2.15196 A23 2.12612 0.00011 -0.00116 0.00047 -0.00067 2.12545 A24 2.00480 -0.00009 0.00110 -0.00016 0.00094 2.00575 D1 -0.03163 -0.00001 0.00061 -0.00162 -0.00100 -0.03264 D2 3.11296 -0.00002 0.00128 -0.00110 0.00018 3.11314 D3 3.10742 -0.00001 -0.00003 -0.00172 -0.00175 3.10567 D4 -0.03117 -0.00001 0.00064 -0.00120 -0.00056 -0.03173 D5 -0.01154 0.00002 -0.00206 -0.00157 -0.00362 -0.01516 D6 3.13783 0.00003 -0.00230 -0.00061 -0.00292 3.13491 D7 3.13272 0.00002 -0.00138 -0.00146 -0.00284 3.12988 D8 -0.00110 0.00002 -0.00162 -0.00051 -0.00214 -0.00323 D9 0.00118 -0.00002 0.00128 -0.00024 0.00104 0.00222 D10 -3.13336 -0.00001 0.00081 0.00076 0.00156 -3.13179 D11 3.13961 -0.00002 0.00057 -0.00078 -0.00020 3.13941 D12 0.00508 -0.00001 0.00010 0.00022 0.00032 0.00540 D13 0.06510 0.00005 -0.00162 0.00477 0.00315 0.06825 D14 2.20887 0.00007 -0.00199 0.00517 0.00317 2.21204 D15 -2.08212 0.00011 -0.00304 0.00446 0.00143 -2.08069 D16 -3.08310 0.00004 -0.00119 0.00384 0.00265 -3.08045 D17 -0.93934 0.00006 -0.00156 0.00424 0.00267 -0.93666 D18 1.05286 0.00010 -0.00261 0.00353 0.00093 1.05379 D19 -0.09862 -0.00004 0.00024 -0.00724 -0.00700 -0.10562 D20 2.03494 -0.00002 -0.00009 -0.00765 -0.00775 2.02720 D21 -2.24326 -0.00002 -0.00075 -0.00841 -0.00917 -2.25243 D22 -2.23827 -0.00008 0.00082 -0.00797 -0.00715 -2.24542 D23 -0.10471 -0.00007 0.00049 -0.00838 -0.00789 -0.11261 D24 1.90027 -0.00006 -0.00017 -0.00914 -0.00932 1.89096 D25 2.03983 -0.00008 0.00135 -0.00710 -0.00575 2.03407 D26 -2.10980 -0.00006 0.00102 -0.00752 -0.00650 -2.11630 D27 -0.10481 -0.00006 0.00035 -0.00828 -0.00792 -0.11274 D28 0.07721 0.00000 0.00157 0.00602 0.00759 0.08480 D29 -3.07166 0.00000 0.00179 0.00513 0.00692 -3.06474 D30 -2.06515 -0.00001 0.00184 0.00619 0.00803 -2.05711 D31 1.06916 -0.00001 0.00206 0.00530 0.00737 1.07653 D32 2.22580 -0.00004 0.00287 0.00685 0.00972 2.23552 D33 -0.92307 -0.00004 0.00309 0.00597 0.00905 -0.91402 Item Value Threshold Converged? Maximum Force 0.000222 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.013103 0.001800 NO RMS Displacement 0.003560 0.001200 NO Predicted change in Energy=-3.337754D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.139582 -0.566882 0.000065 2 6 0 -0.678852 -0.566647 0.039737 3 6 0 0.011986 0.583388 0.017886 4 6 0 -0.637573 1.933356 -0.044654 5 6 0 -2.179365 1.934291 0.011355 6 6 0 -2.829640 0.583648 -0.021728 7 1 0 -2.633804 -1.536099 -0.013967 8 1 0 -0.185027 -1.535175 0.083294 9 1 0 1.100343 0.598543 0.037835 10 1 0 -0.244661 2.554342 0.788812 11 1 0 -2.510870 2.456597 0.935636 12 1 0 -3.917544 0.599085 -0.057499 13 1 0 -2.574979 2.542130 -0.829679 14 1 0 -0.302159 2.440671 -0.975122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461269 0.000000 3 C 2.439812 1.341758 0.000000 4 C 2.917057 2.501768 1.499418 0.000000 5 C 2.501516 2.916683 2.574297 1.542809 0.000000 6 C 1.341781 2.439846 2.841902 2.574373 1.499396 7 H 1.088041 2.182788 3.390199 4.002874 3.500109 8 H 2.182843 1.088029 2.128709 3.500269 4.002469 9 H 3.443363 2.126782 1.088644 2.192916 3.541385 10 H 3.735624 3.238859 2.131867 1.111157 2.175312 11 H 3.186624 3.646770 3.273527 2.178071 1.112202 12 H 2.126956 3.443474 3.930285 3.540996 2.192894 13 H 3.247153 3.743752 3.353718 2.177248 1.110547 14 H 3.656842 3.196217 2.129379 1.111594 2.180243 6 7 8 9 10 6 C 0.000000 7 H 2.128788 0.000000 8 H 3.390342 2.450708 0.000000 9 H 3.930462 4.301538 2.491384 0.000000 10 H 3.350033 4.804599 4.150357 2.489609 0.000000 11 H 2.127462 4.105908 4.697901 4.159239 2.273062 12 H 1.088602 2.491765 4.301926 5.018792 4.246097 13 H 2.133843 4.159422 4.813502 4.247128 2.837260 14 H 3.278057 4.709044 4.115983 2.527158 1.768528 11 12 13 14 11 H 0.000000 12 H 2.532864 0.000000 13 H 1.768548 2.484787 0.000000 14 H 2.920558 4.159866 2.279728 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.284504 0.728745 0.012773 2 6 0 1.282386 -0.732225 -0.016702 3 6 0 0.131000 -1.421079 -0.006407 4 6 0 -1.218631 -0.768971 0.032371 5 6 0 -1.216186 0.772391 -0.034405 6 6 0 0.134938 1.420751 0.013366 7 1 0 2.254250 1.221526 0.037154 8 1 0 2.250606 -1.227868 -0.043017 9 1 0 0.114307 -2.509523 -0.018972 10 1 0 -1.828354 -1.166730 -0.807090 11 1 0 -1.724733 1.098238 -0.968320 12 1 0 0.120817 2.508902 0.041320 13 1 0 -1.835264 1.174842 0.795107 14 1 0 -1.739693 -1.097061 0.957840 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0727409 4.9679849 2.5923923 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.6216638015 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\cyclohexadienepm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000131 0.000084 0.000057 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.316767271922E-01 A.U. after 10 cycles NFock= 9 Conv=0.25D-08 -V/T= 1.0016 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 -0.000742191 0.000419447 -0.000055552 2 6 0.000715511 0.000410454 -0.000107054 3 6 -0.000389737 -0.000460098 0.000029172 4 6 0.000300332 0.000335264 0.000100226 5 6 -0.000253414 0.000339208 0.000278824 6 6 0.000421261 -0.000468488 -0.000091483 7 1 0.000233822 0.000001076 -0.000060940 8 1 -0.000236779 -0.000008763 0.000019993 9 1 0.000022744 0.000195346 0.000127478 10 1 -0.000102180 -0.000088064 -0.000280020 11 1 0.000165863 -0.000323050 -0.000291092 12 1 -0.000036108 0.000169672 0.000104751 13 1 0.000211513 -0.000139062 0.000096433 14 1 -0.000310637 -0.000382941 0.000129264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000742191 RMS 0.000289438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000500359 RMS 0.000152218 Search for a local minimum. Step number 11 out of a maximum of 81 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 9 10 11 DE= 5.93D-08 DEPred=-3.34D-07 R=-1.78D-01 Trust test=-1.78D-01 RLast= 3.22D-02 DXMaxT set to 4.24D-01 ITU= -1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00166 0.00697 0.02141 0.02155 0.02156 Eigenvalues --- 0.02165 0.02204 0.04411 0.04809 0.06590 Eigenvalues --- 0.06689 0.10418 0.10521 0.10898 0.12745 Eigenvalues --- 0.14364 0.16000 0.16006 0.16141 0.21898 Eigenvalues --- 0.21942 0.22000 0.33722 0.33729 0.33796 Eigenvalues --- 0.33861 0.36927 0.37194 0.37230 0.38012 Eigenvalues --- 0.42488 0.43757 0.46733 0.46897 0.51381 Eigenvalues --- 0.82297 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-3.13457789D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.89996 0.00000 0.83673 -1.38763 0.65093 Iteration 1 RMS(Cart)= 0.00524205 RMS(Int)= 0.00001712 Iteration 2 RMS(Cart)= 0.00001889 RMS(Int)= 0.00000530 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000530 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76140 0.00025 0.00023 -0.00004 0.00019 2.76159 R2 2.53560 -0.00050 -0.00047 0.00029 -0.00017 2.53543 R3 2.05610 -0.00011 -0.00011 0.00004 -0.00007 2.05603 R4 2.53556 -0.00046 -0.00021 0.00023 0.00001 2.53557 R5 2.05608 -0.00010 -0.00008 0.00004 -0.00005 2.05603 R6 2.83349 -0.00018 -0.00012 -0.00003 -0.00016 2.83333 R7 2.05724 0.00003 0.00004 -0.00003 0.00001 2.05725 R8 2.91549 -0.00025 0.00001 -0.00022 -0.00021 2.91528 R9 2.09978 -0.00030 -0.00032 0.00008 -0.00024 2.09955 R10 2.10061 -0.00038 -0.00013 0.00026 0.00012 2.10073 R11 2.83345 -0.00017 -0.00009 -0.00002 -0.00011 2.83334 R12 2.10176 -0.00044 -0.00054 0.00035 -0.00018 2.10157 R13 2.09863 -0.00022 0.00009 -0.00002 0.00007 2.09870 R14 2.05716 0.00004 0.00004 -0.00003 0.00001 2.05717 A1 2.11110 0.00000 0.00008 -0.00004 0.00005 2.11115 A2 2.04267 -0.00021 -0.00045 0.00013 -0.00032 2.04235 A3 2.12941 0.00021 0.00037 -0.00009 0.00028 2.12968 A4 2.11108 0.00000 0.00006 -0.00005 0.00002 2.11111 A5 2.04277 -0.00022 -0.00052 0.00015 -0.00037 2.04240 A6 2.12932 0.00022 0.00045 -0.00010 0.00035 2.12967 A7 2.15234 -0.00004 -0.00017 -0.00025 -0.00043 2.15191 A8 2.12512 0.00021 0.00085 0.00008 0.00094 2.12606 A9 2.00570 -0.00018 -0.00068 0.00016 -0.00053 2.00518 A10 2.01745 0.00003 0.00010 -0.00025 -0.00015 2.01731 A11 1.89514 0.00003 0.00109 0.00083 0.00193 1.89707 A12 1.89135 0.00000 -0.00073 -0.00028 -0.00100 1.89035 A13 1.90266 -0.00002 0.00062 0.00012 0.00075 1.90340 A14 1.90885 -0.00011 -0.00079 0.00034 -0.00045 1.90840 A15 1.84015 0.00009 -0.00035 -0.00082 -0.00117 1.83898 A16 2.01757 0.00003 0.00008 -0.00024 -0.00014 2.01743 A17 1.90532 -0.00002 0.00054 0.00028 0.00082 1.90614 A18 1.90587 -0.00009 -0.00059 0.00017 -0.00043 1.90544 A19 1.88819 0.00001 0.00071 -0.00036 0.00034 1.88854 A20 1.89846 0.00000 -0.00044 0.00088 0.00044 1.89889 A21 1.84018 0.00008 -0.00034 -0.00079 -0.00113 1.83905 A22 2.15196 -0.00002 0.00000 -0.00032 -0.00029 2.15167 A23 2.12545 0.00018 0.00066 0.00013 0.00078 2.12623 A24 2.00575 -0.00016 -0.00067 0.00018 -0.00049 2.00525 D1 -0.03264 -0.00003 0.00152 -0.00363 -0.00211 -0.03475 D2 3.11314 -0.00003 -0.00074 -0.00266 -0.00341 3.10973 D3 3.10567 -0.00002 0.00309 -0.00333 -0.00024 3.10544 D4 -0.03173 -0.00003 0.00083 -0.00236 -0.00154 -0.03327 D5 -0.01516 0.00004 0.00329 -0.00113 0.00215 -0.01301 D6 3.13491 0.00004 0.00350 -0.00004 0.00346 3.13838 D7 3.12988 0.00003 0.00163 -0.00145 0.00019 3.13007 D8 -0.00323 0.00004 0.00185 -0.00036 0.00150 -0.00174 D9 0.00222 -0.00002 -0.00425 -0.00075 -0.00500 -0.00278 D10 -3.13179 0.00000 -0.00384 0.00067 -0.00317 -3.13496 D11 3.13941 -0.00001 -0.00186 -0.00177 -0.00364 3.13578 D12 0.00540 0.00000 -0.00146 -0.00034 -0.00181 0.00360 D13 0.06825 0.00005 0.00216 0.00896 0.01112 0.07937 D14 2.21204 0.00006 0.00392 0.00959 0.01351 2.22555 D15 -2.08069 0.00017 0.00370 0.00891 0.01261 -2.06809 D16 -3.08045 0.00004 0.00179 0.00762 0.00941 -3.07104 D17 -0.93666 0.00005 0.00355 0.00825 0.01180 -0.92486 D18 1.05379 0.00016 0.00333 0.00757 0.01090 1.06469 D19 -0.10562 -0.00004 0.00226 -0.01254 -0.01028 -0.11590 D20 2.02720 -0.00003 0.00368 -0.01296 -0.00929 2.01791 D21 -2.25243 0.00001 0.00325 -0.01366 -0.01042 -2.26285 D22 -2.24542 -0.00008 0.00024 -0.01355 -0.01331 -2.25873 D23 -0.11261 -0.00007 0.00166 -0.01398 -0.01231 -0.12492 D24 1.89096 -0.00003 0.00123 -0.01468 -0.01345 1.87751 D25 2.03407 -0.00011 0.00075 -0.01282 -0.01207 2.02200 D26 -2.11630 -0.00010 0.00217 -0.01324 -0.01108 -2.12738 D27 -0.11274 -0.00006 0.00173 -0.01394 -0.01221 -0.12495 D28 0.08480 0.00000 -0.00501 0.00932 0.00431 0.08911 D29 -3.06474 -0.00001 -0.00520 0.00830 0.00309 -3.06165 D30 -2.05711 0.00000 -0.00633 0.00940 0.00307 -2.05404 D31 1.07653 0.00000 -0.00653 0.00838 0.00185 1.07838 D32 2.23552 -0.00010 -0.00607 0.01007 0.00400 2.23952 D33 -0.91402 -0.00010 -0.00627 0.00904 0.00277 -0.91125 Item Value Threshold Converged? Maximum Force 0.000500 0.000450 NO RMS Force 0.000152 0.000300 YES Maximum Displacement 0.018257 0.001800 NO RMS Displacement 0.005243 0.001200 NO Predicted change in Energy=-5.553360D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.139552 -0.566876 -0.003370 2 6 0 -0.678830 -0.566670 0.040119 3 6 0 0.012066 0.583400 0.021783 4 6 0 -0.637678 1.932898 -0.046707 5 6 0 -2.179176 1.933936 0.014124 6 6 0 -2.829662 0.583558 -0.022828 7 1 0 -2.633378 -1.536208 -0.020353 8 1 0 -0.185506 -1.535375 0.084777 9 1 0 1.100293 0.599629 0.047495 10 1 0 -0.241603 2.561174 0.779601 11 1 0 -2.508521 2.452995 0.940887 12 1 0 -3.917573 0.599820 -0.058178 13 1 0 -2.576842 2.545757 -0.823094 14 1 0 -0.305764 2.433211 -0.982285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461369 0.000000 3 C 2.439924 1.341766 0.000000 4 C 2.916569 2.501414 1.499334 0.000000 5 C 2.501187 2.916290 2.574014 1.542699 0.000000 6 C 1.341689 2.439891 2.842079 2.574118 1.499339 7 H 1.088006 2.182640 3.390117 4.002276 3.499913 8 H 2.182672 1.088004 2.128899 3.500095 4.001979 9 H 3.443823 2.127342 1.088651 2.192492 3.540679 10 H 3.741650 3.243672 2.133126 1.111031 2.175677 11 H 3.185495 3.643834 3.270091 2.178508 1.112105 12 H 2.127332 3.443808 3.930487 3.540471 2.192513 13 H 3.248331 3.746303 3.356651 2.176862 1.110584 14 H 3.649874 3.191203 2.128607 1.111659 2.179858 6 7 8 9 10 6 C 0.000000 7 H 2.128837 0.000000 8 H 3.390136 2.450129 0.000000 9 H 3.930617 4.301941 2.492571 0.000000 10 H 3.354535 4.811346 4.155435 2.486829 0.000000 11 H 2.127597 4.105279 4.694296 4.154112 2.275221 12 H 1.088606 2.492630 4.302072 5.018978 4.249886 13 H 2.134143 4.160532 4.816467 4.250489 2.832350 14 H 3.272894 4.700999 4.111297 2.529717 1.767691 11 12 13 14 11 H 0.000000 12 H 2.533341 0.000000 13 H 1.767739 2.483813 0.000000 14 H 2.924229 4.154571 2.279430 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.284512 0.728498 0.014823 2 6 0 1.282141 -0.732520 -0.017142 3 6 0 0.130625 -1.421201 -0.009042 4 6 0 -1.218451 -0.768534 0.035912 5 6 0 -1.215750 0.772434 -0.037084 6 6 0 0.135224 1.420787 0.013148 7 1 0 2.254454 1.220716 0.041129 8 1 0 2.250431 -1.227906 -0.044693 9 1 0 0.112694 -2.509566 -0.026390 10 1 0 -1.836159 -1.170015 -0.795737 11 1 0 -1.721514 1.095359 -0.973408 12 1 0 0.120536 2.508971 0.039691 13 1 0 -1.838167 1.177800 0.788551 14 1 0 -1.732089 -1.092144 0.967169 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0726604 4.9688517 2.5927774 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.6247679400 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\cyclohexadienepm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000204 -0.000129 0.000106 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.316641695784E-01 A.U. after 10 cycles NFock= 9 Conv=0.41D-08 -V/T= 1.0016 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 -0.000668433 0.000330133 -0.000014498 2 6 0.000714937 0.000418546 -0.000074328 3 6 -0.000384851 -0.000447457 0.000029574 4 6 0.000286299 0.000466466 0.000014600 5 6 -0.000265688 0.000467119 0.000257316 6 6 0.000364117 -0.000351299 -0.000064359 7 1 0.000203499 -0.000005079 -0.000081817 8 1 -0.000202871 0.000001983 0.000052005 9 1 0.000005383 0.000104312 0.000099205 10 1 -0.000140760 -0.000174970 -0.000203483 11 1 0.000201335 -0.000362291 -0.000193249 12 1 -0.000027029 0.000097722 0.000043685 13 1 0.000202579 -0.000171153 0.000068825 14 1 -0.000288518 -0.000374031 0.000066525 ------------------------------------------------------------------- Cartesian Forces: Max 0.000714937 RMS 0.000277767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000503080 RMS 0.000136435 Search for a local minimum. Step number 12 out of a maximum of 81 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 9 10 11 12 DE= -1.26D-05 DEPred=-5.55D-06 R= 2.26D+00 TightC=F SS= 1.41D+00 RLast= 4.70D-02 DXNew= 7.1352D-01 1.4088D-01 Trust test= 2.26D+00 RLast= 4.70D-02 DXMaxT set to 4.24D-01 ITU= 1 -1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00003 0.00655 0.02119 0.02156 0.02157 Eigenvalues --- 0.02196 0.02310 0.04371 0.04893 0.06589 Eigenvalues --- 0.09145 0.10438 0.10517 0.10939 0.12583 Eigenvalues --- 0.12874 0.16000 0.16007 0.17323 0.21900 Eigenvalues --- 0.21965 0.22000 0.33674 0.33722 0.33741 Eigenvalues --- 0.33867 0.36363 0.37009 0.37230 0.38077 Eigenvalues --- 0.42644 0.43871 0.46688 0.48482 0.51028 Eigenvalues --- 0.80021 Eigenvalue 1 is 3.42D-05 Eigenvector: D24 D22 D23 D27 D21 1 -0.29922 -0.27565 -0.27511 -0.27399 -0.26188 D25 D26 D19 D20 D14 1 -0.25042 -0.24988 -0.23831 -0.23778 0.22091 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-6.30265886D-06. DidBck=T Rises=F RFO-DIIS coefs: -2.60069 1.26397 0.00000 0.00000 2.33672 Iteration 1 RMS(Cart)= 0.10549503 RMS(Int)= 0.05982947 Iteration 2 RMS(Cart)= 0.05330927 RMS(Int)= 0.00369582 Iteration 3 RMS(Cart)= 0.00215659 RMS(Int)= 0.00306773 Iteration 4 RMS(Cart)= 0.00000105 RMS(Int)= 0.00306773 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00306773 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76159 0.00023 0.00341 -0.00613 0.00024 2.76182 R2 2.53543 -0.00041 -0.00243 0.00456 0.00415 2.53957 R3 2.05603 -0.00009 -0.00100 0.00174 0.00074 2.05678 R4 2.53557 -0.00050 -0.00325 0.00817 0.00599 2.54156 R5 2.05603 -0.00009 -0.00102 0.00193 0.00091 2.05694 R6 2.83333 -0.00010 0.00088 -0.00450 -0.00537 2.82796 R7 2.05725 0.00001 0.00063 -0.00164 -0.00101 2.05625 R8 2.91528 -0.00023 0.00162 -0.00776 -0.00918 2.90610 R9 2.09955 -0.00030 -0.00319 0.00539 0.00220 2.10175 R10 2.10073 -0.00031 -0.00444 0.01292 0.00848 2.10922 R11 2.83334 -0.00011 0.00076 -0.00357 -0.00362 2.82972 R12 2.10157 -0.00039 -0.00598 0.01414 0.00816 2.10973 R13 2.09870 -0.00022 -0.00164 0.00421 0.00258 2.10128 R14 2.05717 0.00003 0.00088 -0.00223 -0.00135 2.05582 A1 2.11115 -0.00001 -0.00029 0.00097 -0.00161 2.10954 A2 2.04235 -0.00018 -0.00566 0.01044 0.00582 2.04817 A3 2.12968 0.00019 0.00595 -0.01138 -0.00437 2.12531 A4 2.11111 0.00000 -0.00010 0.00021 -0.00315 2.10796 A5 2.04240 -0.00018 -0.00571 0.01010 0.00601 2.04841 A6 2.12967 0.00018 0.00582 -0.01030 -0.00287 2.12681 A7 2.15191 0.00000 0.00224 -0.01279 -0.01855 2.13336 A8 2.12606 0.00010 0.00144 0.00945 0.01456 2.14062 A9 2.00518 -0.00010 -0.00362 0.00295 0.00296 2.00814 A10 2.01731 0.00002 0.00159 -0.00830 -0.01997 1.99734 A11 1.89707 -0.00001 -0.00693 0.04527 0.04242 1.93949 A12 1.89035 0.00000 0.00108 -0.01589 -0.01052 1.87982 A13 1.90340 -0.00004 -0.00130 0.01214 0.01515 1.91855 A14 1.90840 -0.00009 -0.00603 0.01195 0.00876 1.91715 A15 1.83898 0.00013 0.01279 -0.04960 -0.03826 1.80072 A16 2.01743 0.00000 0.00125 -0.00761 -0.01838 1.99905 A17 1.90614 -0.00003 -0.00224 0.01667 0.01721 1.92334 A18 1.90544 -0.00008 -0.00461 0.00760 0.00712 1.91256 A19 1.88854 0.00000 0.00300 -0.00588 0.00111 1.88965 A20 1.89889 0.00000 -0.00868 0.03301 0.02810 1.92699 A21 1.83905 0.00012 0.01250 -0.04821 -0.03717 1.80188 A22 2.15167 -0.00001 0.00259 -0.01257 -0.01609 2.13558 A23 2.12623 0.00011 0.00126 0.00826 0.01233 2.13856 A24 2.00525 -0.00010 -0.00379 0.00396 0.00294 2.00820 D1 -0.03475 -0.00005 0.01626 -0.08670 -0.06941 -0.10416 D2 3.10973 -0.00005 0.01234 -0.08977 -0.07686 3.03287 D3 3.10544 -0.00005 0.01651 -0.06601 -0.04894 3.05649 D4 -0.03327 -0.00005 0.01260 -0.06908 -0.05639 -0.08966 D5 -0.01301 0.00003 0.01822 -0.03062 -0.01244 -0.02544 D6 3.13838 0.00003 0.00889 0.01609 0.02437 -3.12044 D7 3.13007 0.00003 0.01796 -0.05238 -0.03383 3.09624 D8 -0.00174 0.00003 0.00863 -0.00567 0.00297 0.00124 D9 -0.00278 0.00000 0.00639 -0.07804 -0.07145 -0.07423 D10 -3.13496 0.00001 -0.00283 -0.02555 -0.02881 3.11941 D11 3.13578 0.00000 0.01050 -0.07479 -0.06365 3.07213 D12 0.00360 0.00001 0.00128 -0.02229 -0.02101 -0.01741 D13 0.07937 0.00005 -0.05753 0.32826 0.26911 0.34848 D14 2.22555 0.00001 -0.06357 0.37412 0.30862 2.53417 D15 -2.06809 0.00016 -0.05157 0.33090 0.27947 -1.78861 D16 -3.07104 0.00005 -0.04887 0.27912 0.22955 -2.84149 D17 -0.92486 0.00001 -0.05492 0.32498 0.26906 -0.65580 D18 1.06469 0.00015 -0.04291 0.28177 0.23992 1.30460 D19 -0.11590 -0.00006 0.08377 -0.40832 -0.32408 -0.43998 D20 2.01791 -0.00008 0.08687 -0.40841 -0.32242 1.69549 D21 -2.26285 0.00000 0.09802 -0.45259 -0.35353 -2.61637 D22 -2.25873 -0.00004 0.09281 -0.47180 -0.37792 -2.63665 D23 -0.12492 -0.00006 0.09590 -0.47189 -0.37626 -0.50118 D24 1.87751 0.00003 0.10705 -0.51607 -0.40736 1.47014 D25 2.02200 -0.00012 0.08158 -0.42586 -0.34531 1.67669 D26 -2.12738 -0.00014 0.08467 -0.42595 -0.34365 -2.47103 D27 -0.12495 -0.00005 0.09582 -0.47013 -0.37475 -0.49970 D28 0.08911 0.00002 -0.06881 0.28324 0.21297 0.30208 D29 -3.06165 0.00002 -0.06006 0.23952 0.17877 -2.88288 D30 -2.05404 0.00006 -0.06910 0.27131 0.20246 -1.85158 D31 1.07838 0.00006 -0.06035 0.22759 0.16827 1.24665 D32 2.23952 -0.00009 -0.08088 0.31406 0.23131 2.47083 D33 -0.91125 -0.00009 -0.07213 0.27034 0.19712 -0.71413 Item Value Threshold Converged? Maximum Force 0.000503 0.000450 NO RMS Force 0.000136 0.000300 YES Maximum Displacement 0.532432 0.001800 NO RMS Displacement 0.153459 0.001200 NO Predicted change in Energy=-1.494923D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.133954 -0.561567 -0.076534 2 6 0 -0.681636 -0.561481 0.086986 3 6 0 0.008264 0.592798 0.109915 4 6 0 -0.646231 1.918580 -0.121240 5 6 0 -2.168820 1.922762 0.094781 6 6 0 -2.826548 0.590039 -0.088316 7 1 0 -2.626710 -1.527621 -0.168973 8 1 0 -0.189971 -1.526838 0.192575 9 1 0 1.086696 0.629428 0.250076 10 1 0 -0.173397 2.712391 0.497850 11 1 0 -2.411862 2.295249 1.118784 12 1 0 -3.909350 0.620483 -0.188927 13 1 0 -2.637449 2.681030 -0.569932 14 1 0 -0.410755 2.235996 -1.165073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461495 0.000000 3 C 2.440579 1.344935 0.000000 4 C 2.892481 2.489039 1.496494 0.000000 5 C 2.490473 2.895383 2.551221 1.537843 0.000000 6 C 1.343883 2.440773 2.841736 2.553407 1.497425 7 H 1.088399 2.186836 3.393677 3.975031 3.490612 8 H 2.187061 1.088484 2.130490 3.489635 3.978083 9 H 3.449309 2.138191 1.088118 2.191535 3.506453 10 H 3.859081 3.338466 2.162445 1.112197 2.183505 11 H 3.109247 3.495596 3.126207 2.190204 1.116423 12 H 2.135861 3.448377 3.929093 3.512489 2.192228 13 H 3.318340 3.843257 3.438416 2.178900 1.111947 14 H 3.461313 3.076834 2.121620 1.116149 2.185438 6 7 8 9 10 6 C 0.000000 7 H 2.128597 0.000000 8 H 3.392875 2.463414 0.000000 9 H 3.928045 4.314840 2.506524 0.000000 10 H 3.447780 4.943794 4.250239 2.447031 0.000000 11 H 2.129976 4.039655 4.516969 3.971086 2.360147 12 H 1.087892 2.501982 4.311648 5.015304 4.336484 13 H 2.154056 4.227721 4.927242 4.330213 2.685646 14 H 3.115226 4.479674 4.006353 2.612674 1.746025 11 12 13 14 11 H 0.000000 12 H 2.599504 0.000000 13 H 1.746849 2.451275 0.000000 14 H 3.037094 3.975287 2.347427 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.276809 0.729366 0.060703 2 6 0 1.279278 -0.727944 -0.049784 3 6 0 0.125795 -1.419515 -0.057189 4 6 0 -1.202411 -0.758519 0.138893 5 6 0 -1.206025 0.755184 -0.132493 6 6 0 0.124580 1.420639 0.037630 7 1 0 2.241652 1.226244 0.143183 8 1 0 2.245886 -1.222047 -0.129327 9 1 0 0.091221 -2.502377 -0.158261 10 1 0 -1.990621 -1.254483 -0.469158 11 1 0 -1.570116 0.960342 -1.167745 12 1 0 0.092411 2.506352 0.098461 13 1 0 -1.970218 1.246868 0.508352 14 1 0 -1.528370 -0.956167 1.187928 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0802570 4.9966349 2.6215915 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.7598071453 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\cyclohexadienepm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.006542 -0.001111 -0.001286 Ang= 0.77 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.315824501748E-01 A.U. after 13 cycles NFock= 12 Conv=0.96D-08 -V/T= 1.0016 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 -0.002868277 0.001107089 0.000105331 2 6 0.003432517 0.002363519 0.000677401 3 6 -0.000690432 -0.002926760 -0.000662678 4 6 0.001260752 0.005718127 -0.001938564 5 6 -0.001969831 0.005830659 0.001688534 6 6 0.000984945 -0.001692418 0.000787294 7 1 0.000888555 0.000085656 -0.000738986 8 1 -0.000895167 0.000293954 0.000716870 9 1 -0.000379405 -0.001050559 0.000006336 10 1 -0.001464361 -0.002848753 0.001360367 11 1 0.001933743 -0.002396881 -0.000437572 12 1 0.000253147 -0.000762674 -0.000534054 13 1 0.001134831 -0.002017003 -0.001082808 14 1 -0.001621017 -0.001703956 0.000052529 ------------------------------------------------------------------- Cartesian Forces: Max 0.005830659 RMS 0.001944292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003257654 RMS 0.000870691 Search for a local minimum. Step number 13 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 DE= -8.17D-05 DEPred=-1.49D-04 R= 5.47D-01 TightC=F SS= 1.41D+00 RLast= 1.37D+00 DXNew= 7.1352D-01 4.0986D+00 Trust test= 5.47D-01 RLast= 1.37D+00 DXMaxT set to 7.14D-01 ITU= 1 1 -1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00032 0.00666 0.02122 0.02157 0.02165 Eigenvalues --- 0.02199 0.02354 0.04373 0.05012 0.06565 Eigenvalues --- 0.09431 0.10409 0.10467 0.11094 0.12562 Eigenvalues --- 0.12801 0.15986 0.16003 0.18172 0.21359 Eigenvalues --- 0.21413 0.22005 0.33665 0.33722 0.33743 Eigenvalues --- 0.33895 0.36461 0.37018 0.37230 0.38470 Eigenvalues --- 0.42475 0.43472 0.46718 0.50053 0.50780 Eigenvalues --- 0.81444 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-9.32533989D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.27580 -5.81594 7.96655 -8.83434 7.40793 Iteration 1 RMS(Cart)= 0.10903948 RMS(Int)= 0.07234258 Iteration 2 RMS(Cart)= 0.06301856 RMS(Int)= 0.00321555 Iteration 3 RMS(Cart)= 0.00306862 RMS(Int)= 0.00094127 Iteration 4 RMS(Cart)= 0.00000828 RMS(Int)= 0.00094123 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00094123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76182 0.00059 0.00187 -0.00042 0.00054 2.76237 R2 2.53957 -0.00183 -0.00428 -0.00056 -0.00541 2.53416 R3 2.05678 -0.00042 -0.00113 -0.00012 -0.00125 2.05553 R4 2.54156 -0.00326 -0.00664 0.00002 -0.00697 2.53458 R5 2.05694 -0.00060 -0.00131 -0.00011 -0.00141 2.05552 R6 2.82796 0.00168 0.00527 0.00049 0.00627 2.83423 R7 2.05625 -0.00041 0.00125 -0.00020 0.00105 2.05729 R8 2.90610 -0.00086 0.00913 -0.00021 0.00983 2.91594 R9 2.10175 -0.00190 -0.00330 -0.00006 -0.00336 2.09838 R10 2.10922 -0.00088 -0.00981 -0.00002 -0.00983 2.09939 R11 2.82972 0.00114 0.00371 0.00038 0.00437 2.83409 R12 2.10973 -0.00162 -0.01037 0.00001 -0.01035 2.09938 R13 2.10128 -0.00121 -0.00277 -0.00011 -0.00289 2.09839 R14 2.05582 -0.00022 0.00170 -0.00025 0.00146 2.05728 A1 2.10954 0.00012 0.00082 0.00027 0.00183 2.11138 A2 2.04817 -0.00077 -0.00741 -0.00013 -0.00789 2.04028 A3 2.12531 0.00065 0.00669 -0.00014 0.00622 2.13153 A4 2.10796 0.00029 0.00217 0.00031 0.00344 2.11139 A5 2.04841 -0.00076 -0.00748 -0.00029 -0.00824 2.04017 A6 2.12681 0.00047 0.00530 -0.00002 0.00481 2.13162 A7 2.13336 0.00004 0.01694 -0.00059 0.01879 2.15215 A8 2.14062 -0.00109 -0.01288 0.00015 -0.01386 2.12676 A9 2.00814 0.00106 -0.00322 0.00049 -0.00387 2.00427 A10 1.99734 -0.00007 0.01661 0.00012 0.02080 2.01814 A11 1.93949 -0.00051 -0.04314 0.00087 -0.04340 1.89610 A12 1.87982 0.00022 0.01143 0.00002 0.01006 1.88989 A13 1.91855 -0.00034 -0.01369 0.00029 -0.01460 1.90395 A14 1.91715 -0.00068 -0.01047 -0.00103 -0.01246 1.90470 A15 1.80072 0.00155 0.04231 -0.00037 0.04238 1.84310 A16 1.99905 -0.00057 0.01516 -0.00013 0.01878 2.01783 A17 1.92334 -0.00046 -0.01667 -0.00079 -0.01839 1.90495 A18 1.91256 -0.00031 -0.00774 0.00029 -0.00864 1.90392 A19 1.88965 0.00003 0.00176 -0.00016 0.00026 1.88991 A20 1.92699 0.00006 -0.03084 0.00108 -0.03082 1.89617 A21 1.80188 0.00145 0.04110 -0.00032 0.04123 1.84311 A22 2.13558 0.00009 0.01522 -0.00026 0.01692 2.15250 A23 2.13856 -0.00087 -0.01096 -0.00007 -0.01194 2.12662 A24 2.00820 0.00078 -0.00358 0.00036 -0.00414 2.00406 D1 -0.10416 -0.00051 0.07710 -0.00033 0.07655 -0.02761 D2 3.03287 -0.00042 0.08095 0.00008 0.08090 3.11378 D3 3.05649 -0.00062 0.05767 -0.00046 0.05708 3.11358 D4 -0.08966 -0.00053 0.06152 -0.00005 0.06144 -0.02822 D5 -0.02544 0.00015 0.02172 -0.00028 0.02142 -0.00402 D6 -3.12044 0.00000 -0.01882 -0.00105 -0.01974 -3.14019 D7 3.09624 0.00025 0.04205 -0.00014 0.04176 3.13800 D8 0.00124 0.00010 0.00150 -0.00091 0.00059 0.00183 D9 -0.07423 0.00050 0.07066 0.00037 0.07100 -0.00323 D10 3.11941 0.00022 0.02432 -0.00072 0.02369 -3.14008 D11 3.07213 0.00041 0.06665 -0.00006 0.06645 3.13858 D12 -0.01741 0.00013 0.02031 -0.00115 0.01914 0.00173 D13 0.34848 -0.00003 -0.28967 0.00022 -0.28922 0.05926 D14 2.53417 -0.00097 -0.33013 0.00143 -0.32818 2.20599 D15 -1.78861 0.00073 -0.29629 0.00144 -0.29494 -2.08355 D16 -2.84149 0.00016 -0.24655 0.00122 -0.24528 -3.08677 D17 -0.65580 -0.00077 -0.28701 0.00243 -0.28424 -0.94004 D18 1.30460 0.00093 -0.25316 0.00245 -0.25100 1.05360 D19 -0.43998 -0.00010 0.35757 -0.00082 0.35697 -0.08301 D20 1.69549 -0.00082 0.35777 -0.00174 0.35647 2.05196 D21 -2.61637 0.00049 0.39348 -0.00239 0.39093 -2.22544 D22 -2.63665 0.00092 0.41357 -0.00232 0.41106 -2.22559 D23 -0.50118 0.00020 0.41376 -0.00324 0.41056 -0.09062 D24 1.47014 0.00151 0.44948 -0.00390 0.44502 1.91517 D25 1.67669 -0.00038 0.37629 -0.00148 0.37525 2.05194 D26 -2.47103 -0.00110 0.37649 -0.00240 0.37476 -2.09627 D27 -0.49970 0.00022 0.41220 -0.00305 0.40922 -0.09048 D28 0.30208 0.00019 -0.24314 0.00082 -0.24207 0.06001 D29 -2.88288 0.00029 -0.20538 0.00153 -0.20378 -3.08666 D30 -1.85158 0.00116 -0.23332 0.00207 -0.23137 -2.08295 D31 1.24665 0.00126 -0.19556 0.00277 -0.19308 1.05357 D32 2.47083 -0.00060 -0.26681 0.00199 -0.26429 2.20654 D33 -0.71413 -0.00051 -0.22905 0.00269 -0.22600 -0.94013 Item Value Threshold Converged? Maximum Force 0.003258 0.000450 NO RMS Force 0.000871 0.000300 NO Maximum Displacement 0.575890 0.001800 NO RMS Displacement 0.167530 0.001200 NO Predicted change in Energy=-5.874503D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.139693 -0.566498 -0.000348 2 6 0 -0.678277 -0.566467 0.032343 3 6 0 0.012480 0.583125 0.017199 4 6 0 -0.637293 1.933774 -0.037333 5 6 0 -2.179721 1.934692 0.006322 6 6 0 -2.829705 0.583288 -0.014621 7 1 0 -2.631640 -1.536554 -0.012724 8 1 0 -0.186949 -1.536207 0.069343 9 1 0 1.100793 0.599832 0.039698 10 1 0 -0.249870 2.548141 0.802598 11 1 0 -2.518076 2.470066 0.919058 12 1 0 -3.918000 0.599854 -0.037650 13 1 0 -2.566822 2.528045 -0.848731 14 1 0 -0.298954 2.446157 -0.963183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461782 0.000000 3 C 2.440039 1.341245 0.000000 4 C 2.917180 2.501548 1.499811 0.000000 5 C 2.501519 2.917329 2.575383 1.543047 0.000000 6 C 1.341018 2.439833 2.842364 2.575073 1.499736 7 H 1.087737 2.181450 3.388998 4.002650 3.500592 8 H 2.181376 1.087735 2.129333 3.500709 4.002781 9 H 3.444224 2.127298 1.088674 2.192322 3.541855 10 H 3.730567 3.236913 2.132362 1.110417 2.175936 11 H 3.195184 3.659461 3.282927 2.177071 1.110944 12 H 2.127004 3.443982 3.930898 3.541523 2.192108 13 H 3.237034 3.730804 3.344450 2.175916 1.110420 14 H 3.659435 3.195444 2.128151 1.110949 2.176884 6 7 8 9 10 6 C 0.000000 7 H 2.129076 0.000000 8 H 3.388727 2.446068 0.000000 9 H 3.930908 4.300924 2.494358 0.000000 10 H 3.344255 4.798157 4.150123 2.490424 0.000000 11 H 2.128098 4.115109 4.712366 4.167404 2.272535 12 H 1.088664 2.493910 4.300575 5.019389 4.237572 13 H 2.132352 4.150190 4.798417 4.237772 2.845269 14 H 3.282492 4.712407 4.115566 2.524674 1.769405 11 12 13 14 11 H 0.000000 12 H 2.524434 0.000000 13 H 1.769411 2.490271 0.000000 14 H 2.909967 4.166886 2.272231 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.282699 0.731615 0.011905 2 6 0 1.283691 -0.729971 -0.012032 3 6 0 0.134288 -1.421192 -0.007237 4 6 0 -1.217213 -0.771772 0.026381 5 6 0 -1.218225 0.770367 -0.026518 6 6 0 0.132535 1.421132 0.007559 7 1 0 2.252316 1.224105 0.033557 8 1 0 2.254025 -1.221033 -0.033868 9 1 0 0.118321 -2.509628 -0.023429 10 1 0 -1.820784 -1.164515 -0.818889 11 1 0 -1.742196 1.102992 -0.947937 12 1 0 0.115225 2.509537 0.023859 13 1 0 -1.822469 1.162284 0.818658 14 1 0 -1.741081 -1.104819 0.947711 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0721385 4.9686458 2.5919820 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.6278398460 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\cyclohexadienepm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.007106 0.000930 0.000175 Ang= -0.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.316839824583E-01 A.U. after 13 cycles NFock= 12 Conv=0.97D-08 -V/T= 1.0016 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 0.000004133 -0.000137894 0.000003440 2 6 0.000166102 0.000069089 -0.000017362 3 6 -0.000216228 0.000153859 0.000224267 4 6 0.000037407 -0.000206938 -0.000205248 5 6 0.000019379 -0.000216205 0.000183585 6 6 -0.000004495 0.000357471 -0.000175036 7 1 -0.000028065 -0.000066025 0.000015925 8 1 0.000042336 -0.000047356 -0.000019458 9 1 0.000012176 0.000062139 -0.000012306 10 1 0.000004291 0.000012200 -0.000103744 11 1 -0.000066622 -0.000030859 0.000030636 12 1 -0.000047456 0.000064578 -0.000001984 13 1 -0.000006238 0.000018803 0.000106483 14 1 0.000083279 -0.000032862 -0.000029198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000357471 RMS 0.000115089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000266592 RMS 0.000069014 Search for a local minimum. Step number 14 out of a maximum of 81 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 9 10 11 12 13 14 DE= 1.02D-04 DEPred=-5.87D-05 R=-1.73D+00 Trust test=-1.73D+00 RLast= 1.49D+00 DXMaxT set to 3.57D-01 ITU= -1 1 1 -1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00010 0.00264 0.02020 0.02156 0.02158 Eigenvalues --- 0.02226 0.02418 0.04151 0.04381 0.06592 Eigenvalues --- 0.08511 0.10454 0.10521 0.11299 0.12803 Eigenvalues --- 0.13580 0.15997 0.16037 0.18059 0.20782 Eigenvalues --- 0.21998 0.22152 0.33191 0.33724 0.33747 Eigenvalues --- 0.34007 0.36568 0.37008 0.37230 0.38435 Eigenvalues --- 0.42445 0.43671 0.48383 0.49244 0.51213 Eigenvalues --- 0.81343 Eigenvalue 1 is 9.93D-05 Eigenvector: D24 D21 D27 D23 D20 1 -0.27623 -0.27612 -0.26391 -0.26350 -0.26339 D26 D22 D19 D32 D25 1 -0.25117 -0.24891 -0.24879 0.23767 -0.23658 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-3.52453107D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.52504 0.34315 -6.22506 3.25151 2.10537 Iteration 1 RMS(Cart)= 0.01192252 RMS(Int)= 0.00114790 Iteration 2 RMS(Cart)= 0.00008862 RMS(Int)= 0.00114558 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00114558 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76237 0.00014 0.00104 0.00003 -0.00004 2.76233 R2 2.53416 0.00023 0.00035 0.00033 -0.00005 2.53411 R3 2.05553 0.00007 -0.00014 0.00012 -0.00002 2.05551 R4 2.53458 -0.00005 0.00031 -0.00009 -0.00021 2.53438 R5 2.05552 0.00006 -0.00014 0.00007 -0.00007 2.05545 R6 2.83423 -0.00027 -0.00039 0.00002 0.00025 2.83448 R7 2.05729 0.00001 -0.00011 -0.00017 -0.00029 2.05701 R8 2.91594 -0.00001 -0.00139 0.00016 -0.00011 2.91583 R9 2.09838 -0.00007 -0.00008 -0.00027 -0.00035 2.09803 R10 2.09939 0.00003 -0.00014 0.00030 0.00016 2.09955 R11 2.83409 -0.00023 -0.00012 -0.00001 0.00019 2.83428 R12 2.09938 0.00003 0.00019 0.00011 0.00030 2.09968 R13 2.09839 -0.00007 -0.00040 -0.00011 -0.00051 2.09788 R14 2.05728 0.00005 -0.00014 -0.00005 -0.00019 2.05709 A1 2.11138 -0.00007 -0.00077 0.00005 0.00016 2.11153 A2 2.04028 0.00003 0.00004 0.00009 -0.00028 2.04000 A3 2.13153 0.00004 0.00066 -0.00013 0.00012 2.13165 A4 2.11139 -0.00005 -0.00109 0.00009 0.00018 2.11157 A5 2.04017 0.00004 0.00016 0.00015 -0.00027 2.03990 A6 2.13162 0.00001 0.00092 -0.00024 0.00010 2.13172 A7 2.15215 0.00008 -0.00368 -0.00013 -0.00080 2.15134 A8 2.12676 0.00003 0.00208 -0.00016 0.00055 2.12731 A9 2.00427 -0.00010 0.00133 0.00029 0.00025 2.00451 A10 2.01814 0.00003 -0.00534 0.00010 -0.00030 2.01784 A11 1.89610 -0.00004 0.00329 -0.00041 0.00147 1.89757 A12 1.88989 -0.00003 0.00093 -0.00012 -0.00090 1.88899 A13 1.90395 -0.00002 0.00157 0.00003 0.00011 1.90406 A14 1.90470 0.00008 0.00093 0.00019 -0.00007 1.90463 A15 1.84310 -0.00002 -0.00109 0.00022 -0.00033 1.84277 A16 2.01783 0.00004 -0.00509 -0.00002 -0.00057 2.01727 A17 1.90495 0.00006 0.00084 0.00027 -0.00003 1.90492 A18 1.90392 -0.00002 0.00177 -0.00008 0.00024 1.90417 A19 1.88991 -0.00003 0.00036 0.00012 -0.00113 1.88878 A20 1.89617 -0.00004 0.00358 -0.00048 0.00178 1.89794 A21 1.84311 -0.00002 -0.00104 0.00021 -0.00028 1.84283 A22 2.15250 -0.00003 -0.00293 -0.00015 -0.00071 2.15178 A23 2.12662 0.00008 0.00168 -0.00005 0.00054 2.12716 A24 2.00406 -0.00005 0.00104 0.00021 0.00016 2.00422 D1 -0.02761 -0.00002 -0.00665 -0.00068 -0.00759 -0.03520 D2 3.11378 -0.00001 -0.00638 -0.00033 -0.00684 3.10694 D3 3.11358 0.00000 -0.00756 0.00013 -0.00758 3.10600 D4 -0.02822 0.00001 -0.00728 0.00048 -0.00683 -0.03505 D5 -0.00402 -0.00001 -0.00346 0.00099 -0.00248 -0.00650 D6 -3.14019 0.00002 -0.00163 0.00098 -0.00050 -3.14069 D7 3.13800 -0.00002 -0.00246 0.00013 -0.00249 3.13551 D8 0.00183 0.00000 -0.00063 0.00013 -0.00051 0.00132 D9 -0.00323 -0.00002 -0.00017 -0.00055 -0.00073 -0.00396 D10 -3.14008 0.00002 0.00111 -0.00032 0.00090 -3.13918 D11 3.13858 -0.00004 -0.00047 -0.00091 -0.00152 3.13706 D12 0.00173 0.00000 0.00081 -0.00068 0.00011 0.00184 D13 0.05926 0.00008 0.01561 0.00134 0.01724 0.07651 D14 2.20599 0.00005 0.01657 0.00113 0.01834 2.22433 D15 -2.08355 -0.00001 0.01725 0.00112 0.01824 -2.06531 D16 -3.08677 0.00004 0.01453 0.00112 0.01572 -3.07105 D17 -0.94004 0.00001 0.01549 0.00091 0.01681 -0.92322 D18 1.05360 -0.00005 0.01618 0.00090 0.01672 1.07032 D19 -0.08301 -0.00010 -0.02414 -0.00098 -0.02492 -0.10793 D20 2.05196 -0.00006 -0.02671 -0.00062 -0.02683 2.02512 D21 -2.22544 -0.00007 -0.02656 -0.00027 -0.02705 -2.25249 D22 -2.22559 -0.00006 -0.02595 -0.00054 -0.02674 -2.25233 D23 -0.09062 -0.00002 -0.02852 -0.00018 -0.02865 -0.11927 D24 1.91517 -0.00003 -0.02837 0.00018 -0.02887 1.88630 D25 2.05194 -0.00006 -0.02597 -0.00093 -0.02637 2.02558 D26 -2.09627 -0.00003 -0.02855 -0.00056 -0.02828 -2.12455 D27 -0.09048 -0.00003 -0.02839 -0.00021 -0.02850 -0.11898 D28 0.06001 0.00007 0.01872 -0.00013 0.01889 0.07890 D29 -3.08666 0.00004 0.01708 -0.00012 0.01704 -3.06962 D30 -2.08295 -0.00002 0.02092 -0.00057 0.02021 -2.06274 D31 1.05357 -0.00004 0.01929 -0.00056 0.01836 1.07193 D32 2.20654 0.00004 0.02019 -0.00063 0.02021 2.22674 D33 -0.94013 0.00002 0.01856 -0.00062 0.01836 -0.92177 Item Value Threshold Converged? Maximum Force 0.000267 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.035020 0.001800 NO RMS Displacement 0.011929 0.001200 NO Predicted change in Energy=-1.401641D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.139524 -0.566161 -0.005022 2 6 0 -0.678385 -0.565996 0.037666 3 6 0 0.012646 0.583300 0.022232 4 6 0 -0.637567 1.933383 -0.043588 5 6 0 -2.179535 1.934567 0.012534 6 6 0 -2.829802 0.583423 -0.020326 7 1 0 -2.630921 -1.536379 -0.023865 8 1 0 -0.187617 -1.535689 0.081534 9 1 0 1.100646 0.600479 0.051256 10 1 0 -0.243520 2.559449 0.784290 11 1 0 -2.510150 2.456845 0.935825 12 1 0 -3.917798 0.600306 -0.051208 13 1 0 -2.573256 2.540547 -0.830199 14 1 0 -0.306942 2.433173 -0.979159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461762 0.000000 3 C 2.440049 1.341135 0.000000 4 C 2.916348 2.501032 1.499945 0.000000 5 C 2.501110 2.916658 2.575204 1.542990 0.000000 6 C 1.340994 2.439903 2.842767 2.574651 1.499839 7 H 1.087727 2.181245 3.388748 4.001637 3.500363 8 H 2.181150 1.087696 2.129257 3.500367 4.001896 9 H 3.444258 2.127392 1.088522 2.192489 3.541310 10 H 3.739958 3.242678 2.133429 1.110231 2.175831 11 H 3.187651 3.646864 3.272511 2.177115 1.111102 12 H 2.127213 3.444119 3.931167 3.540772 2.192230 13 H 3.243560 3.740900 3.353259 2.175845 1.110148 14 H 3.647370 3.188560 2.127663 1.111034 2.176848 6 7 8 9 10 6 C 0.000000 7 H 2.129115 0.000000 8 H 3.388533 2.445577 0.000000 9 H 3.931137 4.300744 2.494745 0.000000 10 H 3.352751 4.809221 4.155376 2.486299 0.000000 11 H 2.127466 4.108702 4.697265 4.155286 2.274006 12 H 1.088564 2.494438 4.300505 5.019489 4.246954 13 H 2.133552 4.156300 4.810222 4.247162 2.834538 14 H 3.271966 4.697959 4.109888 2.530183 1.769102 11 12 13 14 11 H 0.000000 12 H 2.530305 0.000000 13 H 1.769133 2.485791 0.000000 14 H 2.919221 4.154368 2.273741 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.281242 0.733485 0.015182 2 6 0 1.284479 -0.727948 -0.015692 3 6 0 0.136434 -1.421198 -0.009285 4 6 0 -1.215647 -0.773258 0.034109 5 6 0 -1.219134 0.768203 -0.034485 6 6 0 0.130207 1.421495 0.010291 7 1 0 2.250178 1.227015 0.042385 8 1 0 2.255610 -1.217056 -0.043262 9 1 0 0.121755 -2.509429 -0.029730 10 1 0 -1.830352 -1.175251 -0.798449 11 1 0 -1.730263 1.090292 -0.966983 12 1 0 0.110804 2.509667 0.032161 13 1 0 -1.836561 1.167453 0.797267 14 1 0 -1.726657 -1.097362 0.965893 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0717245 4.9699671 2.5927812 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.6330595594 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\cyclohexadienepm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000523 0.000025 -0.000770 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.316649814609E-01 A.U. after 12 cycles NFock= 11 Conv=0.21D-08 -V/T= 1.0016 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 -0.000052601 -0.000192951 0.000021271 2 6 0.000160134 -0.000073706 -0.000053455 3 6 -0.000287208 0.000367131 0.000299228 4 6 0.000069567 -0.000193590 -0.000364271 5 6 0.000022635 -0.000247602 0.000380993 6 6 0.000058838 0.000463571 -0.000234171 7 1 -0.000051107 -0.000070108 -0.000008885 8 1 0.000069766 -0.000072465 0.000002686 9 1 0.000060105 0.000052420 -0.000006443 10 1 -0.000002869 0.000002758 -0.000071657 11 1 -0.000072226 -0.000047926 0.000041163 12 1 -0.000069887 0.000042405 0.000007743 13 1 -0.000007416 0.000018620 0.000051747 14 1 0.000102269 -0.000048558 -0.000065948 ------------------------------------------------------------------- Cartesian Forces: Max 0.000463571 RMS 0.000161971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000319303 RMS 0.000086476 Search for a local minimum. Step number 15 out of a maximum of 81 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 9 10 11 12 14 15 DE= -1.90D-05 DEPred=-1.40D-05 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 1.04D-01 DXNew= 6.0000D-01 3.1321D-01 Trust test= 1.36D+00 RLast= 1.04D-01 DXMaxT set to 3.57D-01 ITU= 1 -1 1 1 -1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- -0.00173 0.00008 0.00335 0.02048 0.02156 Eigenvalues --- 0.02158 0.02216 0.02801 0.04367 0.04699 Eigenvalues --- 0.06593 0.10037 0.10514 0.10926 0.12737 Eigenvalues --- 0.12930 0.15990 0.16010 0.16416 0.20260 Eigenvalues --- 0.21997 0.22016 0.29909 0.33556 0.33727 Eigenvalues --- 0.33818 0.34066 0.36853 0.37230 0.37716 Eigenvalues --- 0.38704 0.42954 0.44544 0.48047 0.50471 Eigenvalues --- 0.80249 Eigenvalue 2 is 7.99D-05 Eigenvector: D24 D17 D23 D27 D33 1 -0.36701 0.29692 -0.28764 -0.27608 0.24910 D18 D22 D21 D14 D32 1 0.23089 -0.21927 -0.20324 0.19866 0.19802 Use linear search instead of GDIIS. RFO step: Lambda=-1.79879868D-03 EMin=-1.72862315D-03 I= 1 Eig= -1.73D-03 Dot1= -2.13D-04 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.13D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -7.14D-06. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.07051853 RMS(Int)= 0.00416751 Iteration 2 RMS(Cart)= 0.00412376 RMS(Int)= 0.00160834 Iteration 3 RMS(Cart)= 0.00001118 RMS(Int)= 0.00160832 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00160832 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76233 0.00019 0.00000 0.06273 0.06343 2.82576 R2 2.53411 0.00027 0.00000 0.00255 0.00267 2.53678 R3 2.05551 0.00009 0.00000 0.00053 0.00053 2.05603 R4 2.53438 0.00011 0.00000 -0.03324 -0.03279 2.50159 R5 2.05545 0.00010 0.00000 0.00120 0.00120 2.05665 R6 2.83448 -0.00032 0.00000 -0.04267 -0.04286 2.79162 R7 2.05701 0.00006 0.00000 0.01852 0.01852 2.07552 R8 2.91583 -0.00001 0.00000 -0.00671 -0.00718 2.90865 R9 2.09803 -0.00005 0.00000 -0.03097 -0.03097 2.06706 R10 2.09955 0.00006 0.00000 -0.04114 -0.04114 2.05841 R11 2.83428 -0.00025 0.00000 -0.03377 -0.03430 2.79999 R12 2.09968 0.00003 0.00000 -0.04368 -0.04368 2.05600 R13 2.09788 -0.00003 0.00000 -0.02772 -0.02772 2.07016 R14 2.05709 0.00007 0.00000 0.02079 0.02079 2.07788 A1 2.11153 -0.00011 0.00000 -0.02475 -0.02657 2.08497 A2 2.04000 0.00007 0.00000 -0.04742 -0.04657 1.99344 A3 2.13165 0.00004 0.00000 0.07217 0.07303 2.20467 A4 2.11157 -0.00010 0.00000 -0.02440 -0.02606 2.08551 A5 2.03990 0.00008 0.00000 -0.04007 -0.03953 2.00037 A6 2.13172 0.00002 0.00000 0.06444 0.06498 2.19669 A7 2.15134 0.00013 0.00000 0.03554 0.03141 2.18276 A8 2.12731 -0.00001 0.00000 0.03550 0.03454 2.16185 A9 2.00451 -0.00012 0.00000 -0.07164 -0.07196 1.93255 A10 2.01784 0.00000 0.00000 -0.01935 -0.02504 1.99280 A11 1.89757 -0.00004 0.00000 -0.06225 -0.06421 1.83336 A12 1.88899 -0.00003 0.00000 0.02085 0.02166 1.91064 A13 1.90406 -0.00003 0.00000 -0.04976 -0.05273 1.85133 A14 1.90463 0.00012 0.00000 0.05086 0.05253 1.95716 A15 1.84277 -0.00001 0.00000 0.06862 0.06956 1.91233 A16 2.01727 0.00006 0.00000 0.00158 -0.00414 2.01312 A17 1.90492 0.00007 0.00000 0.04876 0.05015 1.95507 A18 1.90417 -0.00004 0.00000 -0.06057 -0.06198 1.84219 A19 1.88878 -0.00003 0.00000 0.01117 0.01133 1.90011 A20 1.89794 -0.00007 0.00000 -0.05942 -0.06036 1.83759 A21 1.84283 0.00000 0.00000 0.06548 0.06643 1.90926 A22 2.15178 0.00002 0.00000 0.01027 0.00659 2.15837 A23 2.12716 0.00003 0.00000 0.04442 0.04509 2.17225 A24 2.00422 -0.00005 0.00000 -0.05511 -0.05416 1.95006 D1 -0.03520 -0.00003 0.00000 -0.11464 -0.11332 -0.14852 D2 3.10694 -0.00002 0.00000 -0.07877 -0.07850 3.02844 D3 3.10600 -0.00002 0.00000 -0.09871 -0.09800 3.00800 D4 -0.03505 -0.00001 0.00000 -0.06283 -0.06318 -0.09823 D5 -0.00650 0.00000 0.00000 0.03195 0.03157 0.02507 D6 -3.14069 0.00003 0.00000 0.10470 0.10651 -3.03418 D7 3.13551 -0.00002 0.00000 0.01520 0.01426 -3.13342 D8 0.00132 0.00001 0.00000 0.08795 0.08920 0.09052 D9 -0.00396 -0.00004 0.00000 0.01022 0.00971 0.00575 D10 -3.13918 0.00002 0.00000 0.12913 0.13211 -3.00707 D11 3.13706 -0.00004 0.00000 -0.02760 -0.02939 3.10767 D12 0.00184 0.00001 0.00000 0.09131 0.09301 0.09485 D13 0.07651 0.00013 0.00000 0.15774 0.15597 0.23248 D14 2.22433 0.00005 0.00000 0.02884 0.02891 2.25324 D15 -2.06531 0.00000 0.00000 0.08829 0.08741 -1.97790 D16 -3.07105 0.00007 0.00000 0.04680 0.04767 -3.02338 D17 -0.92322 0.00000 0.00000 -0.08209 -0.07939 -1.00261 D18 1.07032 -0.00005 0.00000 -0.02265 -0.02089 1.04943 D19 -0.10793 -0.00015 0.00000 -0.22039 -0.21830 -0.32623 D20 2.02512 -0.00009 0.00000 -0.16629 -0.16489 1.86023 D21 -2.25249 -0.00008 0.00000 -0.09484 -0.09411 -2.34661 D22 -2.25233 -0.00007 0.00000 -0.08453 -0.08417 -2.33649 D23 -0.11927 -0.00001 0.00000 -0.03043 -0.03076 -0.15003 D24 1.88630 0.00000 0.00000 0.04102 0.04002 1.92632 D25 2.02558 -0.00010 0.00000 -0.16673 -0.16580 1.85977 D26 -2.12455 -0.00004 0.00000 -0.11263 -0.11240 -2.23695 D27 -0.11898 -0.00003 0.00000 -0.04118 -0.04162 -0.16060 D28 0.07890 0.00010 0.00000 0.13771 0.13669 0.21558 D29 -3.06962 0.00007 0.00000 0.07001 0.07054 -2.99908 D30 -2.06274 -0.00002 0.00000 0.06400 0.06374 -1.99900 D31 1.07193 -0.00005 0.00000 -0.00370 -0.00241 1.06952 D32 2.22674 0.00004 0.00000 0.01182 0.01183 2.23858 D33 -0.92177 0.00001 0.00000 -0.05588 -0.05431 -0.97608 Item Value Threshold Converged? Maximum Force 0.000319 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.236484 0.001800 NO RMS Displacement 0.071660 0.001200 NO Predicted change in Energy=-5.136166D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.152652 -0.559798 -0.055215 2 6 0 -0.665166 -0.551271 0.097511 3 6 0 -0.013525 0.600613 0.067065 4 6 0 -0.641704 1.926777 -0.103170 5 6 0 -2.170785 1.927351 0.072955 6 6 0 -2.823697 0.602833 -0.048526 7 1 0 -2.585946 -1.553386 -0.149007 8 1 0 -0.213596 -1.536945 0.192377 9 1 0 1.081482 0.684043 0.049552 10 1 0 -0.242678 2.536746 0.712432 11 1 0 -2.472865 2.383610 1.013323 12 1 0 -3.919882 0.688579 -0.057209 13 1 0 -2.562249 2.519901 -0.761141 14 1 0 -0.338463 2.352194 -1.058976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495329 0.000000 3 C 2.436672 1.323782 0.000000 4 C 2.910038 2.486272 1.477262 0.000000 5 C 2.490516 2.900182 2.532596 1.539190 0.000000 6 C 1.342408 2.452048 2.812550 2.552823 1.481688 7 H 1.088006 2.180458 3.362104 3.986692 3.512429 8 H 2.185418 1.088333 2.150554 3.502570 3.980728 9 H 3.466661 2.139879 1.098320 2.130043 3.481896 10 H 3.718315 3.176865 2.053685 1.093842 2.120822 11 H 3.147691 3.566513 3.181641 2.192807 1.087987 12 H 2.163690 3.486307 3.909323 3.504525 2.147287 13 H 3.186008 3.710566 3.296299 2.114998 1.095480 14 H 3.574705 3.142341 2.107508 1.089266 2.195260 6 7 8 9 10 6 C 0.000000 7 H 2.171613 0.000000 8 H 3.383683 2.396843 0.000000 9 H 3.907255 4.300644 2.574959 0.000000 10 H 3.313719 4.791884 4.106855 2.371775 0.000000 11 H 2.102801 4.106548 4.598804 4.055954 2.255597 12 H 1.099567 2.610406 4.330335 5.002505 4.186872 13 H 2.061874 4.119094 4.783656 4.159853 2.748111 14 H 3.202759 4.597040 4.087405 2.455159 1.783570 11 12 13 14 11 H 0.000000 12 H 2.472453 0.000000 13 H 1.781934 2.385880 0.000000 14 H 2.975077 4.074029 2.249902 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.298114 0.712405 0.061683 2 6 0 1.255753 -0.777098 -0.063193 3 6 0 0.088191 -1.400378 -0.036320 4 6 0 -1.224584 -0.737606 0.103888 5 6 0 -1.185957 0.787410 -0.100904 6 6 0 0.152190 1.410743 0.026453 7 1 0 2.300528 1.123588 0.160942 8 1 0 2.231425 -1.253782 -0.136037 9 1 0 -0.021840 -2.492549 0.000603 10 1 0 -1.833126 -1.137472 -0.712368 11 1 0 -1.622290 1.082275 -1.052946 12 1 0 0.092790 2.508627 0.013377 13 1 0 -1.779905 1.208756 0.717491 14 1 0 -1.669825 -1.012305 1.059294 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1119745 5.0325749 2.6335809 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 133.1630106044 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\cyclohexadienepm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999915 0.001617 -0.000080 0.012910 Ang= 1.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.386131853513E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 1.0020 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 0.015672035 0.002149829 0.005186219 2 6 -0.029182590 -0.017254941 -0.005163818 3 6 0.027260606 -0.000969416 -0.010450656 4 6 -0.010737588 0.001629791 0.017171285 5 6 0.006209035 0.001482376 -0.016753205 6 6 -0.010662340 -0.019036519 0.006714732 7 1 -0.003626557 0.004577175 0.000010963 8 1 0.002422574 0.003284754 0.000971190 9 1 -0.000804234 -0.006366249 0.005209738 10 1 0.006658843 0.013631861 0.003923589 11 1 -0.000501664 0.006112351 0.007968862 12 1 0.003895025 -0.006702415 -0.003611817 13 1 -0.007092360 0.012282792 -0.003855329 14 1 0.000489212 0.005178611 -0.007321753 ------------------------------------------------------------------- Cartesian Forces: Max 0.029182590 RMS 0.010233432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023650186 RMS 0.006319571 Search for a local minimum. Step number 16 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 13 ITU= 0 1 -1 1 1 -1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.90559. Iteration 1 RMS(Cart)= 0.08754293 RMS(Int)= 0.03436115 Iteration 2 RMS(Cart)= 0.02606673 RMS(Int)= 0.00102002 Iteration 3 RMS(Cart)= 0.00093228 RMS(Int)= 0.00012521 Iteration 4 RMS(Cart)= 0.00000031 RMS(Int)= 0.00012521 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82576 -0.01400 -0.05790 0.00000 -0.05785 2.76791 R2 2.53678 -0.00610 0.00252 0.00000 0.00256 2.53935 R3 2.05603 -0.00274 0.00067 0.00000 0.00067 2.05671 R4 2.50159 0.01809 0.03620 0.00000 0.03622 2.53780 R5 2.05665 -0.00189 0.00026 0.00000 0.00026 2.05691 R6 2.79162 0.02365 0.03291 0.00000 0.03288 2.82450 R7 2.07552 -0.00137 -0.01746 0.00000 -0.01746 2.05807 R8 2.90865 0.00869 -0.00231 0.00000 -0.00237 2.90628 R9 2.06706 0.01296 0.03141 0.00000 0.03141 2.09847 R10 2.05841 0.00858 0.04600 0.00000 0.04600 2.10442 R11 2.79999 0.02089 0.02693 0.00000 0.02692 2.82691 R12 2.05600 0.00959 0.04866 0.00000 0.04866 2.10466 R13 2.07016 0.01211 0.02818 0.00000 0.02818 2.09834 R14 2.07788 -0.00438 -0.01998 0.00000 -0.01998 2.05790 A1 2.08497 0.00608 0.02226 0.00000 0.02233 2.10729 A2 1.99344 0.00226 0.04956 0.00000 0.04953 2.04297 A3 2.20467 -0.00834 -0.07187 0.00000 -0.07191 2.13277 A4 2.08551 0.00420 0.02033 0.00000 0.02040 2.10591 A5 2.00037 0.00165 0.04351 0.00000 0.04350 2.04387 A6 2.19669 -0.00580 -0.06329 0.00000 -0.06329 2.13340 A7 2.18276 -0.00617 -0.04473 0.00000 -0.04471 2.13804 A8 2.16185 -0.00372 -0.01923 0.00000 -0.01914 2.14271 A9 1.93255 0.01011 0.06845 0.00000 0.06851 2.00107 A10 1.99280 -0.00209 0.00411 0.00000 0.00440 1.99720 A11 1.83336 0.00454 0.09611 0.00000 0.09654 1.92990 A12 1.91064 0.00085 -0.02791 0.00000 -0.02794 1.88271 A13 1.85133 0.00241 0.06087 0.00000 0.06136 1.91269 A14 1.95716 -0.00237 -0.03623 0.00000 -0.03622 1.92094 A15 1.91233 -0.00297 -0.10107 0.00000 -0.10130 1.81103 A16 2.01312 -0.00265 -0.01274 0.00000 -0.01259 2.00053 A17 1.95507 -0.00236 -0.02873 0.00000 -0.02869 1.92638 A18 1.84219 0.00312 0.06373 0.00000 0.06397 1.90616 A19 1.90011 0.00158 -0.00947 0.00000 -0.00945 1.89066 A20 1.83759 0.00360 0.08097 0.00000 0.08124 1.91883 A21 1.90926 -0.00301 -0.09724 0.00000 -0.09740 1.81186 A22 2.15837 0.00199 -0.02064 0.00000 -0.02062 2.13774 A23 2.17225 -0.00777 -0.03051 0.00000 -0.03050 2.14175 A24 1.95006 0.00587 0.05265 0.00000 0.05265 2.00271 D1 -0.14852 0.00159 0.04017 0.00000 0.04000 -0.10852 D2 3.02844 0.00003 0.00402 0.00000 0.00399 3.03242 D3 3.00800 0.00094 0.04392 0.00000 0.04378 3.05178 D4 -0.09823 -0.00062 0.00776 0.00000 0.00776 -0.09047 D5 0.02507 0.00011 -0.04575 0.00000 -0.04574 -0.02067 D6 -3.03418 -0.00170 -0.07812 0.00000 -0.07814 -3.11232 D7 -3.13342 0.00097 -0.04848 0.00000 -0.04853 3.10124 D8 0.09052 -0.00084 -0.08085 0.00000 -0.08093 0.00959 D9 0.00575 0.00016 -0.07243 0.00000 -0.07251 -0.06676 D10 -3.00707 -0.00294 -0.14191 0.00000 -0.14209 3.13402 D11 3.10767 0.00211 -0.03218 0.00000 -0.03215 3.07552 D12 0.09485 -0.00099 -0.10167 0.00000 -0.10173 -0.00688 D13 0.23248 -0.00348 0.10505 0.00000 0.10522 0.33769 D14 2.25324 0.00122 0.25441 0.00000 0.25430 2.50753 D15 -1.97790 0.00062 0.17142 0.00000 0.17158 -1.80633 D16 -3.02338 -0.00147 0.16472 0.00000 0.16472 -2.85866 D17 -1.00261 0.00324 0.31407 0.00000 0.31380 -0.68881 D18 1.04943 0.00264 0.23108 0.00000 0.23108 1.28051 D19 -0.32623 0.00559 -0.10301 0.00000 -0.10303 -0.42926 D20 1.86023 0.00352 -0.14919 0.00000 -0.14925 1.71099 D21 -2.34661 0.00053 -0.24430 0.00000 -0.24424 -2.59085 D22 -2.33649 -0.00036 -0.27181 0.00000 -0.27173 -2.60823 D23 -0.15003 -0.00243 -0.31800 0.00000 -0.31795 -0.46798 D24 1.92632 -0.00542 -0.41310 0.00000 -0.41295 1.51337 D25 1.85977 0.00306 -0.16580 0.00000 -0.16584 1.69393 D26 -2.23695 0.00100 -0.21198 0.00000 -0.21206 -2.44901 D27 -0.16060 -0.00200 -0.30708 0.00000 -0.30705 -0.46766 D28 0.21558 -0.00273 0.07833 0.00000 0.07846 0.29404 D29 -2.99908 -0.00169 0.10523 0.00000 0.10525 -2.89382 D30 -1.99900 0.00120 0.13350 0.00000 0.13361 -1.86539 D31 1.06952 0.00225 0.16040 0.00000 0.16041 1.22993 D32 2.23858 0.00205 0.21032 0.00000 0.21028 2.44886 D33 -0.97608 0.00309 0.23722 0.00000 0.23708 -0.73900 Item Value Threshold Converged? Maximum Force 0.023650 0.000450 NO RMS Force 0.006320 0.000300 NO Maximum Displacement 0.362794 0.001800 NO RMS Displacement 0.107007 0.001200 NO Predicted change in Energy=-2.003566D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.135672 -0.561774 -0.074733 2 6 0 -0.680069 -0.560828 0.088406 3 6 0 0.006285 0.593340 0.106312 4 6 0 -0.645906 1.919137 -0.119350 5 6 0 -2.169207 1.922916 0.092294 6 6 0 -2.826398 0.590829 -0.085093 7 1 0 -2.622767 -1.530633 -0.167377 8 1 0 -0.192148 -1.528149 0.193224 9 1 0 1.087264 0.634421 0.232382 10 1 0 -0.179203 2.697581 0.520450 11 1 0 -2.418494 2.303827 1.108746 12 1 0 -3.910886 0.626233 -0.177508 13 1 0 -2.631151 2.666991 -0.590297 14 1 0 -0.403373 2.247358 -1.155486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464717 0.000000 3 C 2.440296 1.342946 0.000000 4 C 2.894186 2.488886 1.494662 0.000000 5 C 2.490523 2.895950 2.549653 1.537938 0.000000 6 C 1.343765 2.441955 2.839143 2.553453 1.495935 7 H 1.088362 2.186326 3.390882 3.976330 3.492870 8 H 2.187000 1.088469 2.132522 3.491044 3.978543 9 H 3.451452 2.138414 1.089081 2.185885 3.504918 10 H 3.847779 3.324869 2.152613 1.110464 2.177967 11 H 3.113242 3.502779 3.132122 2.190495 1.113738 12 H 2.138530 3.452246 3.927577 3.512133 2.188064 13 H 3.306997 3.832255 3.426567 2.173080 1.110392 14 H 3.472766 3.083785 2.120313 1.113611 2.186409 6 7 8 9 10 6 C 0.000000 7 H 2.132800 0.000000 8 H 3.392168 2.457224 0.000000 9 H 3.926760 4.314116 2.512994 0.000000 10 H 3.436965 4.931724 4.238401 2.437940 0.000000 11 H 2.127439 4.046393 4.525355 3.980612 2.348522 12 H 1.088994 2.512255 4.313679 5.014936 4.324706 13 H 2.145648 4.218884 4.915471 4.316799 2.691978 14 H 3.124240 4.491690 4.014734 2.598026 1.749775 11 12 13 14 11 H 0.000000 12 H 2.587664 0.000000 13 H 1.750388 2.443933 0.000000 14 H 3.031608 3.985867 2.336349 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.278931 0.727823 0.060715 2 6 0 1.277289 -0.732625 -0.051021 3 6 0 0.122316 -1.417845 -0.055021 4 6 0 -1.204470 -0.756567 0.135678 5 6 0 -1.204127 0.758328 -0.129548 6 6 0 0.127300 1.419820 0.036442 7 1 0 2.247646 1.216759 0.144774 8 1 0 2.244783 -1.225059 -0.129944 9 1 0 0.080764 -2.502549 -0.143275 10 1 0 -1.977891 -1.244635 -0.494194 11 1 0 -1.575635 0.972065 -1.157512 12 1 0 0.092674 2.506933 0.090258 13 1 0 -1.953549 1.244913 0.529673 14 1 0 -1.542229 -0.962038 1.176749 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0826880 4.9996576 2.6222048 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.7913860170 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Lowest energy guess from the checkpoint file: "H:\y3com\exercise (2)\cyclohexadienepm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000455 0.000077 0.001163 Ang= -0.14 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999927 0.004566 -0.000817 -0.011145 Ang= 1.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.315075892424E-01 A.U. after 10 cycles NFock= 9 Conv=0.47D-08 -V/T= 1.0016 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 -0.000973600 0.001221256 0.000618655 2 6 0.000219511 0.000706793 -0.000014577 3 6 0.001899127 -0.002845394 -0.001268307 4 6 0.000333240 0.005432767 0.000007770 5 6 -0.001347187 0.005497464 -0.000176545 6 6 -0.000062833 -0.003344426 0.001186557 7 1 0.000472725 0.000549705 -0.000666451 8 1 -0.000590181 0.000596878 0.000746057 9 1 -0.000530346 -0.001531181 0.000462307 10 1 -0.000776518 -0.001370273 0.001220114 11 1 0.001765641 -0.001716596 0.000402736 12 1 0.000666325 -0.001305074 -0.000797026 13 1 0.000401336 -0.000713888 -0.001029375 14 1 -0.001477242 -0.001178031 -0.000691915 ------------------------------------------------------------------- Cartesian Forces: Max 0.005497464 RMS 0.001653284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003624840 RMS 0.000904072 Search for a local minimum. Step number 17 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 13 17 ITU= 0 0 1 -1 1 1 -1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00039 0.00269 0.01059 0.01947 0.02158 Eigenvalues --- 0.02165 0.02227 0.03605 0.04208 0.04409 Eigenvalues --- 0.06569 0.10070 0.10433 0.10872 0.11933 Eigenvalues --- 0.12768 0.15737 0.15982 0.16031 0.20274 Eigenvalues --- 0.21359 0.21996 0.32829 0.33700 0.33731 Eigenvalues --- 0.33842 0.34940 0.36800 0.37151 0.37233 Eigenvalues --- 0.41709 0.43162 0.43956 0.48596 0.50222 Eigenvalues --- 0.81042 RFO step: Lambda=-1.93842525D-03 EMin=-3.88871381D-04 Quartic linear search produced a step of -0.00126. Iteration 1 RMS(Cart)= 0.08799149 RMS(Int)= 0.02798332 Iteration 2 RMS(Cart)= 0.02438763 RMS(Int)= 0.00247817 Iteration 3 RMS(Cart)= 0.00068318 RMS(Int)= 0.00238516 Iteration 4 RMS(Cart)= 0.00000032 RMS(Int)= 0.00238516 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76791 -0.00100 -0.00001 -0.01761 -0.01558 2.75234 R2 2.53935 -0.00233 0.00000 -0.02185 -0.01975 2.51959 R3 2.05671 -0.00064 0.00000 -0.00550 -0.00550 2.05121 R4 2.53780 -0.00142 0.00000 -0.00762 -0.00764 2.53016 R5 2.05691 -0.00072 0.00000 -0.00623 -0.00623 2.05068 R6 2.82450 0.00362 0.00000 0.04157 0.03958 2.86408 R7 2.05807 -0.00053 0.00000 -0.01056 -0.01057 2.04750 R8 2.90628 0.00002 0.00000 0.02260 0.02067 2.92695 R9 2.09847 -0.00058 0.00000 -0.01411 -0.01411 2.08437 R10 2.10442 -0.00003 0.00001 -0.00811 -0.00811 2.09631 R11 2.82691 0.00289 0.00000 0.03001 0.03020 2.85711 R12 2.10466 -0.00061 0.00001 -0.00938 -0.00938 2.09528 R13 2.09834 -0.00001 0.00000 -0.01429 -0.01429 2.08405 R14 2.05790 -0.00064 0.00000 -0.00909 -0.00909 2.04881 A1 2.10729 0.00067 0.00000 0.01185 0.01064 2.11793 A2 2.04297 -0.00046 0.00001 -0.00881 -0.00904 2.03392 A3 2.13277 -0.00021 -0.00001 -0.00198 -0.00230 2.13047 A4 2.10591 0.00068 0.00000 0.01784 0.01482 2.12073 A5 2.04387 -0.00054 0.00001 -0.01499 -0.01347 2.03040 A6 2.13340 -0.00014 -0.00001 -0.00285 -0.00135 2.13205 A7 2.13804 -0.00049 -0.00001 0.00877 -0.00107 2.13697 A8 2.14271 -0.00135 0.00000 -0.03865 -0.03762 2.10508 A9 2.00107 0.00186 0.00001 0.03661 0.03716 2.03823 A10 1.99720 -0.00029 0.00000 0.03208 0.02211 2.01931 A11 1.92990 -0.00006 0.00001 -0.05148 -0.04800 1.88190 A12 1.88271 0.00026 0.00000 -0.00669 -0.00374 1.87896 A13 1.91269 -0.00013 0.00001 -0.02218 -0.01979 1.89289 A14 1.92094 -0.00081 0.00000 -0.05389 -0.05058 1.87036 A15 1.81103 0.00117 -0.00001 0.10929 0.10850 1.91953 A16 2.00053 -0.00079 0.00000 0.01306 0.00503 2.00557 A17 1.92638 -0.00060 0.00000 -0.06559 -0.06453 1.86185 A18 1.90616 -0.00002 0.00001 -0.00059 0.00190 1.90806 A19 1.89066 0.00016 0.00000 -0.03399 -0.03357 1.85709 A20 1.91883 0.00037 0.00001 -0.01150 -0.00880 1.91003 A21 1.81186 0.00106 -0.00001 0.10753 0.10738 1.91924 A22 2.13774 0.00028 0.00000 0.01539 0.01175 2.14950 A23 2.14175 -0.00153 0.00000 -0.03869 -0.03855 2.10321 A24 2.00271 0.00126 0.00001 0.02697 0.02702 2.02973 D1 -0.10852 -0.00032 0.00001 0.00941 0.01035 -0.09817 D2 3.03242 -0.00039 0.00000 0.00710 0.00819 3.04061 D3 3.05178 -0.00047 0.00001 -0.05270 -0.05210 2.99968 D4 -0.09047 -0.00054 0.00000 -0.05501 -0.05426 -0.14473 D5 -0.02067 0.00014 -0.00001 -0.01346 -0.01424 -0.03491 D6 -3.11232 -0.00013 -0.00001 -0.10830 -0.10741 3.06346 D7 3.10124 0.00030 -0.00001 0.05185 0.05164 -3.13031 D8 0.00959 0.00002 -0.00001 -0.04300 -0.04154 -0.03195 D9 -0.06676 0.00046 -0.00001 0.14977 0.14916 0.08240 D10 3.13402 -0.00004 -0.00002 0.00294 0.00555 3.13958 D11 3.07552 0.00053 0.00000 0.15221 0.15145 -3.05621 D12 -0.00688 0.00003 -0.00001 0.00538 0.00785 0.00097 D13 0.33769 -0.00033 0.00001 -0.28261 -0.28316 0.05453 D14 2.50753 -0.00078 0.00003 -0.32928 -0.33095 2.17658 D15 -1.80633 0.00072 0.00002 -0.22980 -0.22992 -2.03625 D16 -2.85866 0.00004 0.00002 -0.14908 -0.14703 -3.00568 D17 -0.68881 -0.00041 0.00004 -0.19575 -0.19482 -0.88364 D18 1.28051 0.00109 0.00003 -0.09627 -0.09379 1.18672 D19 -0.42926 0.00040 -0.00001 0.26198 0.26217 -0.16708 D20 1.71099 -0.00043 -0.00002 0.17532 0.17540 1.88639 D21 -2.59085 0.00050 -0.00003 0.26811 0.26863 -2.32222 D22 -2.60823 0.00081 -0.00004 0.32416 0.32499 -2.28323 D23 -0.46798 -0.00003 -0.00004 0.23751 0.23822 -0.22976 D24 1.51337 0.00091 -0.00005 0.33029 0.33145 1.84482 D25 1.69393 -0.00008 -0.00002 0.23509 0.23445 1.92838 D26 -2.44901 -0.00091 -0.00003 0.14844 0.14768 -2.30133 D27 -0.46766 0.00002 -0.00004 0.24122 0.24091 -0.22675 D28 0.29404 -0.00004 0.00001 -0.12860 -0.12945 0.16458 D29 -2.89382 0.00014 0.00001 -0.04247 -0.04164 -2.93546 D30 -1.86539 0.00118 0.00002 -0.02588 -0.02619 -1.89158 D31 1.22993 0.00135 0.00002 0.06025 0.06163 1.29156 D32 2.44886 -0.00036 0.00003 -0.12883 -0.13019 2.31867 D33 -0.73900 -0.00018 0.00003 -0.04270 -0.04238 -0.78138 Item Value Threshold Converged? Maximum Force 0.003625 0.000450 NO RMS Force 0.000904 0.000300 NO Maximum Displacement 0.432448 0.001800 NO RMS Displacement 0.107752 0.001200 NO Predicted change in Energy=-1.335288D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.136880 -0.549706 -0.002080 2 6 0 -0.682414 -0.548684 0.074374 3 6 0 0.021656 0.587412 -0.004552 4 6 0 -0.638573 1.949965 -0.072438 5 6 0 -2.183981 1.953369 0.031077 6 6 0 -2.830162 0.588473 -0.042436 7 1 0 -2.618400 -1.520366 -0.066585 8 1 0 -0.206351 -1.515612 0.200905 9 1 0 1.103341 0.571497 0.055901 10 1 0 -0.232234 2.563362 0.749292 11 1 0 -2.435092 2.365328 1.029385 12 1 0 -3.906466 0.572982 -0.171978 13 1 0 -2.601219 2.599961 -0.758902 14 1 0 -0.374950 2.403267 -1.049992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.456474 0.000000 3 C 2.439738 1.338902 0.000000 4 C 2.915172 2.503342 1.515605 0.000000 5 C 2.503738 2.918364 2.594598 1.548875 0.000000 6 C 1.333311 2.433021 2.852069 2.580237 1.511918 7 H 1.085451 2.170732 3.378827 3.995366 3.502156 8 H 2.168207 1.085171 2.125303 3.503107 3.996711 9 H 3.429211 2.108096 1.083490 2.225063 3.566044 10 H 3.726047 3.216055 2.130051 1.102999 2.167311 11 H 3.106489 3.532052 3.204000 2.148027 1.108776 12 H 2.102552 3.422475 3.931714 3.547550 2.216677 13 H 3.272429 3.780229 3.390998 2.178464 1.102830 14 H 3.594797 3.173760 2.132503 1.109321 2.154927 6 7 8 9 10 6 C 0.000000 7 H 2.119582 0.000000 8 H 3.372058 2.426841 0.000000 9 H 3.934768 4.271095 2.468268 0.000000 10 H 3.358012 4.799612 4.115754 2.496413 0.000000 11 H 2.112367 4.041457 4.551413 4.084851 2.229406 12 H 1.084182 2.460147 4.265222 5.014987 4.279057 13 H 2.147515 4.178121 4.857424 4.301434 2.808572 14 H 3.215076 4.625479 4.117134 2.600716 1.812021 11 12 13 14 11 H 0.000000 12 H 2.611650 0.000000 13 H 1.811248 2.481289 0.000000 14 H 2.927359 4.073384 2.253818 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.247940 0.774105 0.017496 2 6 0 1.300947 -0.680265 -0.040085 3 6 0 0.189475 -1.424060 0.023607 4 6 0 -1.197119 -0.812905 0.053707 5 6 0 -1.253883 0.729986 -0.069900 6 6 0 0.084934 1.426092 0.024454 7 1 0 2.198995 1.291264 0.096533 8 1 0 2.286922 -1.122453 -0.139679 9 1 0 0.245634 -2.505114 -0.022451 10 1 0 -1.777363 -1.251211 -0.775637 11 1 0 -1.652668 0.953801 -1.079980 12 1 0 0.058835 2.503749 0.140322 13 1 0 -1.932206 1.133099 0.700562 14 1 0 -1.661922 -1.080857 1.024661 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0599040 4.9681453 2.5973195 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.6904504423 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\cyclohexadienepm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999815 -0.003199 0.002880 -0.018753 Ang= -2.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.336626251763E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 1.0017 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 0.002672329 -0.006975127 -0.001751361 2 6 0.001816627 -0.002403792 0.000983132 3 6 -0.006378143 0.007826525 0.007157748 4 6 0.000480381 -0.012485879 -0.007467289 5 6 0.002435063 -0.013722082 0.006164834 6 6 -0.001116426 0.012500822 -0.005785113 7 1 -0.001172748 -0.001981696 0.001017265 8 1 0.001645448 -0.001830437 -0.001374431 9 1 0.002007302 0.003820945 -0.002264312 10 1 0.002349894 0.003318558 -0.001301863 11 1 -0.004394145 0.004174695 -0.000964763 12 1 -0.002737620 0.003553385 0.002211203 13 1 -0.001499950 0.001747539 0.001458049 14 1 0.003891989 0.002456543 0.001916900 ------------------------------------------------------------------- Cartesian Forces: Max 0.013722082 RMS 0.004899980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010889517 RMS 0.002674366 Search for a local minimum. Step number 18 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 18 17 DE= 2.16D-03 DEPred=-1.34D-03 R=-1.61D+00 Trust test=-1.61D+00 RLast= 1.02D+00 DXMaxT set to 1.78D-01 ITU= -1 0 0 1 -1 1 1 -1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.77457. Iteration 1 RMS(Cart)= 0.07693410 RMS(Int)= 0.01024211 Iteration 2 RMS(Cart)= 0.00913106 RMS(Int)= 0.00043212 Iteration 3 RMS(Cart)= 0.00012740 RMS(Int)= 0.00041301 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00041301 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75234 0.00459 0.01206 0.00000 0.01170 2.76404 R2 2.51959 0.01089 0.01530 0.00000 0.01494 2.53453 R3 2.05121 0.00223 0.00426 0.00000 0.00426 2.05547 R4 2.53016 0.00396 0.00592 0.00000 0.00592 2.53608 R5 2.05068 0.00219 0.00483 0.00000 0.00483 2.05550 R6 2.86408 -0.00899 -0.03066 0.00000 -0.03029 2.83379 R7 2.04750 0.00182 0.00818 0.00000 0.00818 2.05568 R8 2.92695 0.00152 -0.01601 0.00000 -0.01569 2.91126 R9 2.08437 0.00174 0.01093 0.00000 0.01093 2.09529 R10 2.09631 0.00024 0.00628 0.00000 0.00628 2.10259 R11 2.85711 -0.00709 -0.02340 0.00000 -0.02341 2.83370 R12 2.09528 0.00168 0.00726 0.00000 0.00726 2.10255 R13 2.08405 0.00055 0.01107 0.00000 0.01107 2.09512 R14 2.04881 0.00240 0.00704 0.00000 0.00704 2.05585 A1 2.11793 -0.00253 -0.00824 0.00000 -0.00803 2.10990 A2 2.03392 0.00141 0.00700 0.00000 0.00706 2.04098 A3 2.13047 0.00115 0.00178 0.00000 0.00183 2.13230 A4 2.12073 -0.00241 -0.01148 0.00000 -0.01096 2.10977 A5 2.03040 0.00189 0.01044 0.00000 0.01018 2.04058 A6 2.13205 0.00052 0.00104 0.00000 0.00079 2.13284 A7 2.13697 0.00285 0.00083 0.00000 0.00254 2.13951 A8 2.10508 0.00268 0.02914 0.00000 0.02902 2.13410 A9 2.03823 -0.00540 -0.02879 0.00000 -0.02893 2.00930 A10 2.01931 0.00055 -0.01713 0.00000 -0.01540 2.00391 A11 1.88190 -0.00053 0.03718 0.00000 0.03656 1.91846 A12 1.87896 -0.00042 0.00290 0.00000 0.00242 1.88139 A13 1.89289 0.00036 0.01533 0.00000 0.01490 1.90779 A14 1.87036 0.00249 0.03918 0.00000 0.03863 1.90900 A15 1.91953 -0.00270 -0.08404 0.00000 -0.08391 1.83562 A16 2.00557 0.00204 -0.00390 0.00000 -0.00253 2.00304 A17 1.86185 0.00194 0.04998 0.00000 0.04982 1.91167 A18 1.90806 -0.00011 -0.00147 0.00000 -0.00190 1.90616 A19 1.85709 0.00020 0.02601 0.00000 0.02597 1.88306 A20 1.91003 -0.00169 0.00682 0.00000 0.00633 1.91636 A21 1.91924 -0.00250 -0.08317 0.00000 -0.08315 1.83608 A22 2.14950 -0.00075 -0.00910 0.00000 -0.00845 2.14104 A23 2.10321 0.00409 0.02986 0.00000 0.02984 2.13305 A24 2.02973 -0.00331 -0.02093 0.00000 -0.02096 2.00878 D1 -0.09817 -0.00011 -0.00802 0.00000 -0.00818 -0.10635 D2 3.04061 0.00048 -0.00634 0.00000 -0.00654 3.03407 D3 2.99968 0.00056 0.04035 0.00000 0.04026 3.03994 D4 -0.14473 0.00115 0.04203 0.00000 0.04190 -0.10283 D5 -0.03491 0.00012 0.01103 0.00000 0.01117 -0.02373 D6 3.06346 0.00096 0.08320 0.00000 0.08306 -3.13667 D7 -3.13031 -0.00059 -0.04000 0.00000 -0.03996 3.11291 D8 -0.03195 0.00025 0.03217 0.00000 0.03192 -0.00003 D9 0.08240 -0.00083 -0.11553 0.00000 -0.11546 -0.03306 D10 3.13958 0.00077 -0.00430 0.00000 -0.00475 3.13483 D11 -3.05621 -0.00146 -0.11731 0.00000 -0.11721 3.10977 D12 0.00097 0.00014 -0.00608 0.00000 -0.00649 -0.00553 D13 0.05453 0.00181 0.21933 0.00000 0.21951 0.27404 D14 2.17658 0.00226 0.25635 0.00000 0.25667 2.43325 D15 -2.03625 -0.00143 0.17809 0.00000 0.17814 -1.85811 D16 -3.00568 -0.00008 0.11388 0.00000 0.11358 -2.89211 D17 -0.88364 0.00036 0.15090 0.00000 0.15073 -0.73290 D18 1.18672 -0.00333 0.07265 0.00000 0.07221 1.25893 D19 -0.16708 -0.00231 -0.20307 0.00000 -0.20319 -0.37027 D20 1.88639 0.00045 -0.13586 0.00000 -0.13593 1.75046 D21 -2.32222 -0.00147 -0.20808 0.00000 -0.20821 -2.53043 D22 -2.28323 -0.00228 -0.25173 0.00000 -0.25190 -2.53514 D23 -0.22976 0.00048 -0.18452 0.00000 -0.18464 -0.41441 D24 1.84482 -0.00144 -0.25673 0.00000 -0.25693 1.58789 D25 1.92838 -0.00066 -0.18160 0.00000 -0.18152 1.74686 D26 -2.30133 0.00211 -0.11439 0.00000 -0.11426 -2.41559 D27 -0.22675 0.00018 -0.18660 0.00000 -0.18655 -0.41329 D28 0.16458 0.00113 0.10027 0.00000 0.10044 0.26503 D29 -2.93546 0.00016 0.03225 0.00000 0.03213 -2.90333 D30 -1.89158 -0.00260 0.02028 0.00000 0.02034 -1.87124 D31 1.29156 -0.00358 -0.04774 0.00000 -0.04797 1.24359 D32 2.31867 0.00114 0.10084 0.00000 0.10108 2.41975 D33 -0.78138 0.00016 0.03283 0.00000 0.03277 -0.74861 Item Value Threshold Converged? Maximum Force 0.010890 0.000450 NO RMS Force 0.002674 0.000300 NO Maximum Displacement 0.328332 0.001800 NO RMS Displacement 0.083286 0.001200 NO Predicted change in Energy=-7.625935D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.136387 -0.559889 -0.058442 2 6 0 -0.680804 -0.558812 0.085335 3 6 0 0.010868 0.591247 0.081645 4 6 0 -0.643879 1.926826 -0.108777 5 6 0 -2.173031 1.929850 0.078454 6 6 0 -2.827414 0.589478 -0.075719 7 1 0 -2.622321 -1.529172 -0.144819 8 1 0 -0.196121 -1.526390 0.194990 9 1 0 1.092614 0.618861 0.193078 10 1 0 -0.189258 2.671417 0.575546 11 1 0 -2.423046 2.317869 1.090805 12 1 0 -3.910327 0.613641 -0.177026 13 1 0 -2.625935 2.652573 -0.629881 14 1 0 -0.396685 2.283750 -1.133217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462667 0.000000 3 C 2.440377 1.342036 0.000000 4 C 2.900666 2.493479 1.499575 0.000000 5 C 2.493768 2.901763 2.561500 1.540574 0.000000 6 C 1.341216 2.439763 2.842642 2.560745 1.499528 7 H 1.087706 2.182672 3.388385 3.982393 3.495218 8 H 2.182425 1.087726 2.130746 3.495348 3.983383 9 H 3.446616 2.131557 1.087821 2.194835 3.520834 10 H 3.825518 3.303983 2.147346 1.108781 2.175403 11 H 3.111982 3.510224 3.150169 2.181134 1.112619 12 H 2.130281 3.445765 3.929782 3.521192 2.194510 13 H 3.299410 3.822050 3.421705 2.174121 1.108688 14 H 3.502568 3.105761 2.122864 1.112644 2.179173 6 7 8 9 10 6 C 0.000000 7 H 2.129675 0.000000 8 H 3.387312 2.449882 0.000000 9 H 3.929343 4.304529 2.502588 0.000000 10 H 3.423227 4.907512 4.215027 2.449992 0.000000 11 H 2.124059 4.045517 4.532108 4.006546 2.319547 12 H 1.087910 2.500329 4.302726 5.016615 4.318236 13 H 2.145705 4.209785 4.903890 4.317506 2.718604 14 H 3.145998 4.524241 4.039990 2.597869 1.764421 11 12 13 14 11 H 0.000000 12 H 2.593028 0.000000 13 H 1.764639 2.451935 0.000000 14 H 3.008916 4.006151 2.314937 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.275941 0.732712 0.050896 2 6 0 1.279935 -0.726571 -0.048445 3 6 0 0.131516 -1.420884 -0.037190 4 6 0 -1.207734 -0.764214 0.117472 5 6 0 -1.212082 0.758512 -0.116309 6 6 0 0.124853 1.420870 0.033589 7 1 0 2.243007 1.223642 0.133807 8 1 0 2.249861 -1.211779 -0.131893 9 1 0 0.107727 -2.505591 -0.115912 10 1 0 -1.943122 -1.241456 -0.561379 11 1 0 -1.588675 0.976542 -1.140302 12 1 0 0.096987 2.506297 0.101545 13 1 0 -1.944181 1.230844 0.569346 14 1 0 -1.576179 -0.981049 1.144705 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0764774 4.9907998 2.6143334 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.7545279539 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Lowest energy guess from the checkpoint file: "H:\y3com\exercise (2)\cyclohexadienepm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000684 0.000685 -0.001908 Ang= -0.25 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999852 0.002518 -0.002223 0.016847 Ang= 1.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.312907118178E-01 A.U. after 9 cycles NFock= 8 Conv=0.77D-08 -V/T= 1.0016 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 -0.000157972 -0.000670264 -0.000017027 2 6 0.000756155 0.000113587 0.000165752 3 6 -0.000442064 -0.000294268 0.000520526 4 6 0.000443203 0.001131196 -0.001206651 5 6 -0.000374403 0.001044189 0.001130273 6 6 -0.000272082 0.000462195 -0.000299602 7 1 0.000085484 -0.000032259 -0.000306264 8 1 -0.000036712 0.000065495 0.000265842 9 1 0.000001421 -0.000291112 -0.000158045 10 1 -0.000146990 -0.000374444 0.000398346 11 1 0.000383511 -0.000421709 0.000137668 12 1 -0.000042398 -0.000206576 -0.000057507 13 1 0.000031090 -0.000189853 -0.000369173 14 1 -0.000228242 -0.000336178 -0.000204137 ------------------------------------------------------------------- Cartesian Forces: Max 0.001206651 RMS 0.000458712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000659176 RMS 0.000210794 Search for a local minimum. Step number 19 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 13 17 19 ITU= 0 -1 0 0 1 -1 1 1 -1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00089 0.00403 0.01676 0.02073 0.02158 Eigenvalues --- 0.02162 0.02277 0.03734 0.04423 0.04725 Eigenvalues --- 0.06601 0.10159 0.10414 0.10954 0.12193 Eigenvalues --- 0.12766 0.15982 0.16032 0.16074 0.20575 Eigenvalues --- 0.21564 0.22001 0.33157 0.33702 0.33732 Eigenvalues --- 0.33902 0.34954 0.36809 0.37230 0.37415 Eigenvalues --- 0.42205 0.43464 0.44769 0.49003 0.50588 Eigenvalues --- 0.81730 RFO step: Lambda=-1.13546103D-03 EMin=-8.88983904D-04 Quartic linear search produced a step of -0.00302. Iteration 1 RMS(Cart)= 0.07086756 RMS(Int)= 0.00258903 Iteration 2 RMS(Cart)= 0.00307852 RMS(Int)= 0.00069333 Iteration 3 RMS(Cart)= 0.00000218 RMS(Int)= 0.00069333 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069333 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76404 0.00024 0.00001 0.00538 0.00596 2.77000 R2 2.53453 0.00066 0.00001 -0.00225 -0.00197 2.53256 R3 2.05547 0.00001 0.00000 -0.00138 -0.00137 2.05409 R4 2.53608 -0.00040 0.00001 -0.00362 -0.00328 2.53280 R5 2.05550 -0.00005 0.00000 -0.00133 -0.00132 2.05418 R6 2.83379 0.00047 -0.00003 0.00436 0.00412 2.83791 R7 2.05568 -0.00002 0.00001 -0.00106 -0.00105 2.05463 R8 2.91126 0.00020 -0.00002 0.00016 -0.00044 2.91082 R9 2.09529 -0.00007 0.00001 -0.00742 -0.00742 2.08788 R10 2.10259 0.00003 0.00001 -0.00325 -0.00324 2.09935 R11 2.83370 0.00050 -0.00002 0.00407 0.00377 2.83747 R12 2.10255 -0.00011 0.00001 -0.00470 -0.00469 2.09785 R13 2.09512 0.00010 0.00001 -0.00623 -0.00622 2.08890 R14 2.05585 0.00004 0.00001 -0.00068 -0.00067 2.05518 A1 2.10990 -0.00014 -0.00001 -0.00390 -0.00483 2.10506 A2 2.04098 0.00000 0.00001 -0.00461 -0.00415 2.03683 A3 2.13230 0.00014 0.00000 0.00854 0.00900 2.14129 A4 2.10977 -0.00006 -0.00001 -0.00307 -0.00392 2.10585 A5 2.04058 0.00005 0.00001 -0.00480 -0.00437 2.03621 A6 2.13284 0.00002 0.00000 0.00787 0.00829 2.14113 A7 2.13951 0.00036 0.00000 -0.00550 -0.00711 2.13240 A8 2.13410 -0.00047 0.00003 -0.00113 -0.00030 2.13380 A9 2.00930 0.00011 -0.00002 0.00653 0.00730 2.01660 A10 2.00391 -0.00015 -0.00002 -0.01513 -0.01799 1.98592 A11 1.91846 -0.00015 0.00003 -0.00397 -0.00321 1.91525 A12 1.88139 0.00012 0.00000 0.00040 0.00113 1.88252 A13 1.90779 -0.00007 0.00001 -0.00640 -0.00564 1.90215 A14 1.90900 0.00002 0.00004 0.00018 0.00080 1.90980 A15 1.83562 0.00029 -0.00007 0.02909 0.02869 1.86431 A16 2.00304 -0.00017 -0.00001 -0.01574 -0.01865 1.98438 A17 1.91167 -0.00005 0.00004 -0.00214 -0.00160 1.91007 A18 1.90616 -0.00005 0.00000 -0.00459 -0.00371 1.90244 A19 1.88306 0.00013 0.00002 -0.00428 -0.00358 1.87948 A20 1.91636 -0.00009 0.00001 0.00208 0.00291 1.91927 A21 1.83608 0.00028 -0.00007 0.02868 0.02827 1.86435 A22 2.14104 0.00005 -0.00001 -0.00571 -0.00748 2.13356 A23 2.13305 -0.00025 0.00003 -0.00073 0.00018 2.13323 A24 2.00878 0.00019 -0.00002 0.00633 0.00719 2.01596 D1 -0.10635 -0.00027 -0.00001 -0.06627 -0.06618 -0.17253 D2 3.03407 -0.00019 0.00000 -0.06408 -0.06407 2.97000 D3 3.03994 -0.00024 0.00004 -0.07261 -0.07255 2.96739 D4 -0.10283 -0.00016 0.00004 -0.07042 -0.07044 -0.17327 D5 -0.02373 0.00009 0.00001 -0.00090 -0.00098 -0.02471 D6 -3.13667 0.00013 0.00007 0.00369 0.00359 -3.13309 D7 3.11291 0.00006 -0.00004 0.00574 0.00574 3.11866 D8 -0.00003 0.00010 0.00003 0.01033 0.01030 0.01028 D9 -0.03306 0.00010 -0.00010 0.01241 0.01227 -0.02079 D10 3.13483 0.00021 0.00000 0.01727 0.01714 -3.13122 D11 3.10977 0.00002 -0.00010 0.01012 0.01004 3.11981 D12 -0.00553 0.00012 0.00000 0.01498 0.01491 0.00938 D13 0.27404 0.00023 0.00019 0.09649 0.09640 0.37044 D14 2.43325 -0.00010 0.00022 0.07356 0.07347 2.50672 D15 -1.85811 0.00022 0.00016 0.10610 0.10641 -1.75169 D16 -2.89211 0.00013 0.00010 0.09186 0.09175 -2.80036 D17 -0.73290 -0.00021 0.00013 0.06893 0.06882 -0.66408 D18 1.25893 0.00012 0.00007 0.10147 0.10176 1.36069 D19 -0.37027 -0.00030 -0.00018 -0.14918 -0.14903 -0.51930 D20 1.75046 -0.00029 -0.00012 -0.16739 -0.16757 1.58289 D21 -2.53043 -0.00002 -0.00018 -0.13685 -0.13671 -2.66713 D22 -2.53514 0.00007 -0.00022 -0.12772 -0.12764 -2.66277 D23 -0.41441 0.00008 -0.00016 -0.14593 -0.14618 -0.56059 D24 1.58789 0.00036 -0.00022 -0.11539 -0.11531 1.47258 D25 1.74686 -0.00024 -0.00016 -0.15901 -0.15925 1.58762 D26 -2.41559 -0.00023 -0.00010 -0.17722 -0.17779 -2.59338 D27 -0.41329 0.00004 -0.00016 -0.14668 -0.14692 -0.56022 D28 0.26503 0.00022 0.00009 0.10900 0.10882 0.37385 D29 -2.90333 0.00017 0.00003 0.10462 0.10446 -2.79887 D30 -1.87124 0.00031 0.00002 0.12561 0.12576 -1.74548 D31 1.24359 0.00026 -0.00004 0.12123 0.12140 1.36498 D32 2.41975 -0.00004 0.00009 0.09297 0.09269 2.51244 D33 -0.74861 -0.00009 0.00003 0.08859 0.08833 -0.66028 Item Value Threshold Converged? Maximum Force 0.000659 0.000450 NO RMS Force 0.000211 0.000300 YES Maximum Displacement 0.214770 0.001800 NO RMS Displacement 0.071181 0.001200 NO Predicted change in Energy=-4.711463D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.134240 -0.549753 -0.088446 2 6 0 -0.683650 -0.546912 0.122288 3 6 0 0.007076 0.601579 0.105744 4 6 0 -0.650730 1.926806 -0.151823 5 6 0 -2.166985 1.930881 0.119470 6 6 0 -2.823720 0.599339 -0.104724 7 1 0 -2.605454 -1.519123 -0.229162 8 1 0 -0.212900 -1.512560 0.288243 9 1 0 1.084330 0.632988 0.249566 10 1 0 -0.172723 2.707183 0.467233 11 1 0 -2.352919 2.225431 1.173543 12 1 0 -3.901017 0.627233 -0.251114 13 1 0 -2.644297 2.698973 -0.516229 14 1 0 -0.464496 2.199183 -1.212619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465820 0.000000 3 C 2.438957 1.340301 0.000000 4 C 2.887588 2.489076 1.501758 0.000000 5 C 2.489548 2.887862 2.548288 1.540339 0.000000 6 C 1.340172 2.438303 2.838610 2.546816 1.501522 7 H 1.086978 2.182211 3.381546 3.962494 3.495186 8 H 2.181842 1.087025 2.133372 3.494938 3.962854 9 H 3.445623 2.129347 1.087266 2.201252 3.503212 10 H 3.842390 3.311973 2.143961 1.104857 2.168101 11 H 3.056483 3.402570 3.057232 2.177894 1.110136 12 H 2.129145 3.445213 3.924435 3.501872 2.200840 13 H 3.316230 3.845466 3.437396 2.168720 1.105399 14 H 3.407119 3.061216 2.124335 1.110928 2.178282 6 7 8 9 10 6 C 0.000000 7 H 2.133309 0.000000 8 H 3.380964 2.447870 0.000000 9 H 3.924220 4.298287 2.507525 0.000000 10 H 3.434811 4.925932 4.223728 2.435127 0.000000 11 H 2.121272 4.006625 4.397274 3.899268 2.341839 12 H 1.087555 2.507152 4.297886 5.010428 4.329247 13 H 2.147089 4.228032 4.929085 4.330981 2.660065 14 H 3.058246 4.401896 4.011598 2.643825 1.779072 11 12 13 14 11 H 0.000000 12 H 2.642062 0.000000 13 H 1.778897 2.437567 0.000000 14 H 3.043123 3.899383 2.342281 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.269380 0.733760 0.073701 2 6 0 1.274364 -0.724546 -0.074441 3 6 0 0.128140 -1.418531 -0.043451 4 6 0 -1.202687 -0.755591 0.167944 5 6 0 -1.208333 0.747574 -0.168369 6 6 0 0.117806 1.418681 0.045029 7 1 0 2.235142 1.214477 0.206878 8 1 0 2.243771 -1.198110 -0.207142 9 1 0 0.102375 -2.501088 -0.141192 10 1 0 -1.973020 -1.262893 -0.440284 11 1 0 -1.489322 0.886850 -1.233287 12 1 0 0.084238 2.501154 0.144547 13 1 0 -1.986541 1.248678 0.435943 14 1 0 -1.488661 -0.897155 1.232058 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0855304 5.0070904 2.6398837 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9172942406 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\cyclohexadienepm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003840 0.000340 -0.000574 Ang= 0.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.311288350865E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 1.0016 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 0.002204869 -0.001667936 0.000328913 2 6 -0.001984394 -0.001795387 -0.000401712 3 6 0.001203658 0.000926132 0.000079496 4 6 0.000008828 -0.001686340 0.000249291 5 6 0.000269073 -0.001889200 -0.000474908 6 6 -0.001863137 0.001046675 -0.000296152 7 1 -0.000452091 0.000068444 -0.000057115 8 1 0.000475836 0.000083630 0.000108763 9 1 0.000065846 0.000164259 0.000071149 10 1 0.001035985 0.001691127 -0.000198568 11 1 -0.000499177 0.001010567 0.000529310 12 1 0.000010896 0.000144526 -0.000090102 13 1 -0.000968947 0.001238023 0.000265253 14 1 0.000492754 0.000665479 -0.000113619 ------------------------------------------------------------------- Cartesian Forces: Max 0.002204869 RMS 0.000952457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002148710 RMS 0.000539970 Search for a local minimum. Step number 20 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 17 19 20 DE= -1.62D-04 DEPred=-4.71D-04 R= 3.44D-01 Trust test= 3.44D-01 RLast= 5.83D-01 DXMaxT set to 1.78D-01 ITU= 0 0 -1 0 0 1 -1 1 1 -1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- -0.06920 0.00140 0.00440 0.02061 0.02159 Eigenvalues --- 0.02166 0.02273 0.02680 0.04531 0.04771 Eigenvalues --- 0.06657 0.09899 0.10219 0.10723 0.12029 Eigenvalues --- 0.12638 0.15225 0.15994 0.16042 0.20308 Eigenvalues --- 0.21178 0.22001 0.32634 0.33326 0.33724 Eigenvalues --- 0.33788 0.34320 0.36767 0.37230 0.37310 Eigenvalues --- 0.42046 0.42714 0.43919 0.48781 0.50344 Eigenvalues --- 0.81576 Use linear search instead of GDIIS. RFO step: Lambda=-6.92437159D-02 EMin=-6.92012602D-02 I= 1 Eig= -6.92D-02 Dot1= 7.64D-04 I= 1 Stepn= 4.46D-01 RXN= 4.46D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 7.64D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 4.46D-01 in eigenvector direction(s). Step.Grad= -6.78D-05. Quartic linear search produced a step of -0.12008. Maximum step size ( 0.178) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.04171151 RMS(Int)= 0.00189762 Iteration 2 RMS(Cart)= 0.00172827 RMS(Int)= 0.00074516 Iteration 3 RMS(Cart)= 0.00000184 RMS(Int)= 0.00074515 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074515 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77000 -0.00037 -0.00072 -0.01879 -0.02014 2.74986 R2 2.53256 0.00215 0.00024 0.01612 0.01600 2.54855 R3 2.05409 0.00014 0.00017 0.00797 0.00814 2.06223 R4 2.53280 0.00200 0.00039 0.04583 0.04587 2.57867 R5 2.05418 0.00015 0.00016 0.01131 0.01147 2.06565 R6 2.83791 0.00053 -0.00050 -0.04280 -0.04306 2.79485 R7 2.05463 0.00008 0.00013 0.00760 0.00772 2.06236 R8 2.91082 0.00165 0.00005 -0.00834 -0.00751 2.90331 R9 2.08788 0.00153 0.00089 0.04644 0.04733 2.13521 R10 2.09935 0.00035 0.00039 0.02019 0.02058 2.11992 R11 2.83747 0.00065 -0.00045 -0.03407 -0.03430 2.80317 R12 2.09785 0.00085 0.00056 0.04023 0.04079 2.13865 R13 2.08890 0.00113 0.00075 0.02762 0.02837 2.11727 R14 2.05518 0.00001 0.00008 0.00241 0.00249 2.05767 A1 2.10506 0.00009 0.00058 0.00683 0.00693 2.11199 A2 2.03683 0.00041 0.00050 0.02990 0.03063 2.06746 A3 2.14129 -0.00049 -0.00108 -0.03672 -0.03757 2.10372 A4 2.10585 0.00000 0.00047 0.00158 0.00153 2.10738 A5 2.03621 0.00048 0.00052 0.02753 0.02830 2.06450 A6 2.14113 -0.00048 -0.00100 -0.02910 -0.02985 2.11128 A7 2.13240 0.00012 0.00085 -0.01409 -0.01296 2.11944 A8 2.13380 0.00010 0.00004 0.05445 0.05423 2.18803 A9 2.01660 -0.00022 -0.00088 -0.04087 -0.04192 1.97469 A10 1.98592 -0.00015 0.00216 0.00838 0.01034 1.99626 A11 1.91525 0.00022 0.00039 0.06086 0.05905 1.97430 A12 1.88252 0.00003 -0.00014 -0.01066 -0.01136 1.87116 A13 1.90215 0.00030 0.00068 0.03450 0.03215 1.93430 A14 1.90980 0.00021 -0.00010 0.03216 0.03226 1.94205 A15 1.86431 -0.00065 -0.00344 -0.13594 -0.13807 1.72624 A16 1.98438 0.00008 0.00224 0.01884 0.02128 2.00566 A17 1.91007 0.00005 0.00019 0.03387 0.03353 1.94360 A18 1.90244 0.00033 0.00045 0.03223 0.03073 1.93317 A19 1.87948 0.00019 0.00043 0.00383 0.00271 1.88220 A20 1.91927 -0.00008 -0.00035 0.03202 0.02970 1.94897 A21 1.86435 -0.00062 -0.00339 -0.13145 -0.13394 1.73042 A22 2.13356 -0.00013 0.00090 -0.01421 -0.01297 2.12059 A23 2.13323 0.00020 -0.00002 0.04506 0.04481 2.17803 A24 2.01596 -0.00007 -0.00086 -0.03123 -0.03229 1.98367 D1 -0.17253 0.00004 0.00795 0.05704 0.06506 -0.10747 D2 2.97000 -0.00002 0.00769 0.04851 0.05636 3.02636 D3 2.96739 0.00003 0.00871 0.06373 0.07263 3.04002 D4 -0.17327 -0.00003 0.00846 0.05521 0.06393 -0.10934 D5 -0.02471 -0.00001 0.00012 -0.02761 -0.02771 -0.05242 D6 -3.13309 -0.00001 -0.00043 -0.01243 -0.01259 3.13751 D7 3.11866 -0.00001 -0.00069 -0.03478 -0.03550 3.08316 D8 0.01028 0.00000 -0.00124 -0.01961 -0.02038 -0.01010 D9 -0.02079 -0.00006 -0.00147 -0.05058 -0.05183 -0.07261 D10 -3.13122 -0.00003 -0.00206 -0.02963 -0.03073 3.12124 D11 3.11981 0.00000 -0.00121 -0.04150 -0.04286 3.07695 D12 0.00938 0.00004 -0.00179 -0.02054 -0.02176 -0.01237 D13 0.37044 -0.00001 -0.01158 0.01626 0.00439 0.37483 D14 2.50672 0.00044 -0.00882 0.11265 0.10497 2.61170 D15 -1.75169 -0.00019 -0.01278 -0.02242 -0.03542 -1.78712 D16 -2.80036 -0.00003 -0.01102 -0.00180 -0.01275 -2.81311 D17 -0.66408 0.00042 -0.00826 0.09459 0.08784 -0.57624 D18 1.36069 -0.00022 -0.01222 -0.04049 -0.05256 1.30813 D19 -0.51930 0.00003 0.01790 0.00212 0.02046 -0.49884 D20 1.58289 0.00035 0.02012 0.04387 0.06477 1.64766 D21 -2.66713 -0.00017 0.01642 -0.07658 -0.06046 -2.72759 D22 -2.66277 -0.00038 0.01533 -0.10820 -0.09305 -2.75582 D23 -0.56059 -0.00006 0.01755 -0.06646 -0.04874 -0.60933 D24 1.47258 -0.00058 0.01385 -0.18691 -0.17397 1.29861 D25 1.58762 0.00011 0.01912 0.01729 0.03704 1.62466 D26 -2.59338 0.00044 0.02135 0.05904 0.08135 -2.51203 D27 -0.56022 -0.00009 0.01764 -0.06141 -0.04388 -0.60410 D28 0.37385 -0.00001 -0.01307 -0.00243 -0.01565 0.35820 D29 -2.79887 0.00000 -0.01254 -0.01531 -0.02784 -2.82672 D30 -1.74548 -0.00025 -0.01510 -0.06015 -0.07534 -1.82082 D31 1.36498 -0.00025 -0.01458 -0.07303 -0.08753 1.27745 D32 2.51244 0.00042 -0.01113 0.07705 0.06652 2.57896 D33 -0.66028 0.00043 -0.01061 0.06418 0.05432 -0.60596 Item Value Threshold Converged? Maximum Force 0.002149 0.000450 NO RMS Force 0.000540 0.000300 NO Maximum Displacement 0.125921 0.001800 NO RMS Displacement 0.041878 0.001200 NO Predicted change in Energy=-7.585227D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.133756 -0.569792 -0.080374 2 6 0 -0.689867 -0.572931 0.100388 3 6 0 0.013249 0.596391 0.119918 4 6 0 -0.645288 1.896686 -0.130928 5 6 0 -2.163305 1.894814 0.105802 6 6 0 -2.827766 0.586199 -0.109635 7 1 0 -2.646575 -1.527191 -0.186711 8 1 0 -0.185782 -1.534527 0.227228 9 1 0 1.091047 0.682961 0.267928 10 1 0 -0.154526 2.755277 0.415571 11 1 0 -2.417855 2.244975 1.151454 12 1 0 -3.905673 0.660502 -0.244675 13 1 0 -2.657768 2.711380 -0.480755 14 1 0 -0.397862 2.196505 -1.183240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455164 0.000000 3 C 2.451475 1.364576 0.000000 4 C 2.881251 2.480827 1.478973 0.000000 5 C 2.471804 2.874163 2.534460 1.536366 0.000000 6 C 1.348637 2.440964 2.850292 2.545789 1.483372 7 H 1.091285 2.195847 3.417350 3.966257 3.468318 8 H 2.195435 1.093095 2.142881 3.480322 3.960520 9 H 3.477076 2.185632 1.091352 2.155707 3.476446 10 H 3.901204 3.385690 2.185486 1.129906 2.207158 11 H 3.085616 3.468614 3.113224 2.215357 1.131724 12 H 2.163402 3.461479 3.936367 3.488725 2.163841 13 H 3.346787 3.872604 3.459526 2.199132 1.120412 14 H 3.447033 3.066390 2.104186 1.121816 2.206680 6 7 8 9 10 6 C 0.000000 7 H 2.122543 0.000000 8 H 3.404561 2.495376 0.000000 9 H 3.938148 4.365923 2.559141 0.000000 10 H 3.482377 4.991250 4.294050 2.422343 0.000000 11 H 2.123655 4.009019 4.485641 3.941180 2.434048 12 H 1.088871 2.524815 4.344932 5.022994 4.346850 13 H 2.164029 4.248772 4.963837 4.327658 2.659238 14 H 3.106468 4.462700 3.994371 2.571683 1.711033 11 12 13 14 11 H 0.000000 12 H 2.583280 0.000000 13 H 1.714409 2.412281 0.000000 14 H 3.087640 3.942708 2.421933 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.389350 0.482766 0.063025 2 6 0 1.128808 -0.943694 -0.058753 3 6 0 -0.149317 -1.421669 -0.060904 4 6 0 -1.307795 -0.526879 0.150375 5 6 0 -1.027924 0.954033 -0.147944 6 6 0 0.379679 1.376792 0.052859 7 1 0 2.424155 0.816137 0.157614 8 1 0 1.982285 -1.619739 -0.155687 9 1 0 -0.431188 -2.470769 -0.165730 10 1 0 -2.240530 -0.875022 -0.383936 11 1 0 -1.323517 1.224310 -1.206421 12 1 0 0.503435 2.454831 0.143171 13 1 0 -1.741509 1.613360 0.410094 14 1 0 -1.649936 -0.671197 1.208951 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0741990 5.0196179 2.6299166 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.7217366428 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\cyclohexadienepm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995616 -0.002496 -0.000610 0.093504 Ang= -10.73 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.352468705647E-01 A.U. after 13 cycles NFock= 12 Conv=0.23D-08 -V/T= 1.0018 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 -0.011029376 0.003320981 -0.001982386 2 6 0.021495237 0.017874342 0.002994302 3 6 -0.007597405 -0.024654455 0.002394874 4 6 -0.001339911 0.023517474 -0.004770294 5 6 -0.001511350 0.022598939 0.008066393 6 6 0.001783801 -0.007982122 -0.000616176 7 1 0.003172126 0.000289587 -0.000351349 8 1 -0.002893436 0.002750024 -0.000031139 9 1 -0.002376571 -0.007329107 0.000166625 10 1 -0.006009882 -0.010653769 0.001744760 11 1 0.006519603 -0.005553796 -0.004223920 12 1 0.000716636 -0.005217907 -0.000262250 13 1 0.004580461 -0.005933711 -0.002797395 14 1 -0.005509934 -0.003026481 -0.000332046 ------------------------------------------------------------------- Cartesian Forces: Max 0.024654455 RMS 0.008840216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025730036 RMS 0.004747492 Search for a local minimum. Step number 21 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 17 19 21 20 ITU= 0 0 0 -1 0 0 1 -1 1 1 -1 1 1 1 1 1 1 1 1 1 ITU= 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.90880. Iteration 1 RMS(Cart)= 0.03809731 RMS(Int)= 0.00140646 Iteration 2 RMS(Cart)= 0.00141038 RMS(Int)= 0.00005960 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00005960 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74986 0.00270 0.01830 0.00000 0.01834 2.76820 R2 2.54855 -0.00614 -0.01454 0.00000 -0.01451 2.53404 R3 2.06223 -0.00171 -0.00740 0.00000 -0.00740 2.05483 R4 2.57867 -0.02573 -0.04169 0.00000 -0.04167 2.53701 R5 2.06565 -0.00376 -0.01042 0.00000 -0.01042 2.05523 R6 2.79485 0.01359 0.03913 0.00000 0.03911 2.83397 R7 2.06236 -0.00291 -0.00702 0.00000 -0.00702 2.05534 R8 2.90331 -0.00664 0.00682 0.00000 0.00677 2.91008 R9 2.13521 -0.00986 -0.04302 0.00000 -0.04302 2.09219 R10 2.11992 -0.00171 -0.01870 0.00000 -0.01870 2.10123 R11 2.80317 0.00965 0.03117 0.00000 0.03116 2.83432 R12 2.13865 -0.00709 -0.03707 0.00000 -0.03707 2.10157 R13 2.11727 -0.00488 -0.02578 0.00000 -0.02578 2.09149 R14 2.05767 -0.00103 -0.00226 0.00000 -0.00226 2.05541 A1 2.11199 0.00065 -0.00629 0.00000 -0.00625 2.10574 A2 2.06746 -0.00301 -0.02784 0.00000 -0.02786 2.03960 A3 2.10372 0.00236 0.03414 0.00000 0.03412 2.13784 A4 2.10738 0.00210 -0.00139 0.00000 -0.00134 2.10604 A5 2.06450 -0.00233 -0.02572 0.00000 -0.02574 2.03876 A6 2.11128 0.00024 0.02713 0.00000 0.02711 2.13839 A7 2.11944 0.00202 0.01178 0.00000 0.01178 2.13122 A8 2.18803 -0.00841 -0.04928 0.00000 -0.04927 2.13875 A9 1.97469 0.00638 0.03809 0.00000 0.03810 2.01278 A10 1.99626 -0.00074 -0.00940 0.00000 -0.00936 1.98690 A11 1.97430 -0.00046 -0.05367 0.00000 -0.05349 1.92081 A12 1.87116 0.00169 0.01033 0.00000 0.01037 1.88153 A13 1.93430 -0.00127 -0.02922 0.00000 -0.02897 1.90533 A14 1.94205 -0.00253 -0.02931 0.00000 -0.02933 1.91272 A15 1.72624 0.00393 0.12548 0.00000 0.12538 1.85162 A16 2.00566 -0.00408 -0.01933 0.00000 -0.01932 1.98634 A17 1.94360 -0.00155 -0.03047 0.00000 -0.03043 1.91317 A18 1.93317 -0.00059 -0.02793 0.00000 -0.02778 1.90540 A19 1.88220 0.00185 -0.00247 0.00000 -0.00234 1.87985 A20 1.94897 0.00210 -0.02699 0.00000 -0.02684 1.92214 A21 1.73042 0.00342 0.12172 0.00000 0.12165 1.85207 A22 2.12059 -0.00037 0.01179 0.00000 0.01178 2.13237 A23 2.17803 -0.00516 -0.04072 0.00000 -0.04071 2.13732 A24 1.98367 0.00553 0.02935 0.00000 0.02935 2.01302 D1 -0.10747 -0.00119 -0.05913 0.00000 -0.05914 -0.16661 D2 3.02636 -0.00038 -0.05122 0.00000 -0.05124 2.97512 D3 3.04002 -0.00088 -0.06601 0.00000 -0.06602 2.97400 D4 -0.10934 -0.00006 -0.05810 0.00000 -0.05812 -0.16746 D5 -0.05242 0.00048 0.02518 0.00000 0.02520 -0.02722 D6 3.13751 0.00062 0.01144 0.00000 0.01142 -3.13426 D7 3.08316 0.00013 0.03226 0.00000 0.03226 3.11542 D8 -0.01010 0.00028 0.01852 0.00000 0.01848 0.00838 D9 -0.07261 0.00101 0.04710 0.00000 0.04708 -0.02554 D10 3.12124 0.00111 0.02792 0.00000 0.02784 -3.13410 D11 3.07695 0.00019 0.03895 0.00000 0.03896 3.11591 D12 -0.01237 0.00028 0.01977 0.00000 0.01973 0.00735 D13 0.37483 0.00105 -0.00399 0.00000 -0.00396 0.37088 D14 2.61170 -0.00183 -0.09540 0.00000 -0.09550 2.51620 D15 -1.78712 0.00353 0.03219 0.00000 0.03221 -1.75491 D16 -2.81311 0.00056 0.01159 0.00000 0.01159 -2.80152 D17 -0.57624 -0.00232 -0.07983 0.00000 -0.07995 -0.65620 D18 1.30813 0.00304 0.04777 0.00000 0.04775 1.35588 D19 -0.49884 0.00033 -0.01860 0.00000 -0.01864 -0.51748 D20 1.64766 -0.00158 -0.05886 0.00000 -0.05893 1.58873 D21 -2.72759 0.00137 0.05495 0.00000 0.05497 -2.67263 D22 -2.75582 0.00275 0.08456 0.00000 0.08458 -2.67124 D23 -0.60933 0.00084 0.04430 0.00000 0.04429 -0.56504 D24 1.29861 0.00379 0.15810 0.00000 0.15818 1.45679 D25 1.62466 0.00008 -0.03366 0.00000 -0.03372 1.59094 D26 -2.51203 -0.00183 -0.07393 0.00000 -0.07400 -2.58604 D27 -0.60410 0.00112 0.03988 0.00000 0.03989 -0.56421 D28 0.35820 0.00035 0.01422 0.00000 0.01424 0.37244 D29 -2.82672 -0.00004 0.02530 0.00000 0.02531 -2.80141 D30 -1.82082 0.00386 0.06847 0.00000 0.06848 -1.75234 D31 1.27745 0.00346 0.07955 0.00000 0.07955 1.35700 D32 2.57896 -0.00210 -0.06045 0.00000 -0.06050 2.51846 D33 -0.60596 -0.00249 -0.04936 0.00000 -0.04943 -0.65539 Item Value Threshold Converged? Maximum Force 0.025730 0.000450 NO RMS Force 0.004747 0.000300 NO Maximum Displacement 0.114489 0.001800 NO RMS Displacement 0.038076 0.001200 NO Predicted change in Energy=-1.353785D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.134221 -0.551600 -0.087706 2 6 0 -0.684198 -0.549326 0.120310 3 6 0 0.007671 0.601118 0.107011 4 6 0 -0.650246 1.924045 -0.149943 5 6 0 -2.166669 1.927585 0.118175 6 6 0 -2.824127 0.598136 -0.105191 7 1 0 -2.609283 -1.519974 -0.225344 8 1 0 -0.210388 -1.514698 0.282755 9 1 0 1.085094 0.637568 0.251196 10 1 0 -0.170927 2.711803 0.462799 11 1 0 -2.358832 2.227211 1.171776 12 1 0 -3.901568 0.630252 -0.250547 13 1 0 -2.645585 2.700227 -0.513172 14 1 0 -0.458447 2.198901 -1.210148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464870 0.000000 3 C 2.440159 1.342528 0.000000 4 C 2.887018 2.488323 1.499671 0.000000 5 C 2.487930 2.886661 2.547036 1.539948 0.000000 6 C 1.340958 2.438610 2.839739 2.546723 1.499859 7 H 1.087371 2.183480 3.384957 3.962925 3.492789 8 H 2.183102 1.087579 2.134271 3.493659 3.962755 9 H 3.448618 2.134535 1.087639 2.197120 3.500828 10 H 3.848036 3.318992 2.147900 1.107142 2.171808 11 H 3.059172 3.408685 3.062391 2.181311 1.112105 12 H 2.132323 3.446797 3.925664 3.500731 2.197477 13 H 3.319170 3.848107 3.439571 2.171583 1.106768 14 H 3.410769 3.061671 2.122518 1.111921 2.180843 6 7 8 9 10 6 C 0.000000 7 H 2.132366 0.000000 8 H 3.383223 2.452119 0.000000 9 H 3.925630 4.304706 2.512274 0.000000 10 H 3.439429 4.932247 4.230518 2.434094 0.000000 11 H 2.121563 4.007002 4.405457 3.903211 2.350406 12 H 1.087675 2.508806 4.302328 5.011845 4.331212 13 H 2.148746 4.230160 4.932471 4.330910 2.660185 14 H 3.062649 4.407489 4.010126 2.637385 1.773270 11 12 13 14 11 H 0.000000 12 H 2.636914 0.000000 13 H 1.773421 2.435418 0.000000 14 H 3.047266 3.903406 2.349612 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.279892 0.716173 0.072718 2 6 0 1.265264 -0.741356 -0.073023 3 6 0 0.107667 -1.420740 -0.045017 4 6 0 -1.211517 -0.739499 0.166359 5 6 0 -1.196051 0.763970 -0.166477 6 6 0 0.137208 1.417394 0.045740 7 1 0 2.251316 1.187223 0.202423 8 1 0 2.227656 -1.231115 -0.202503 9 1 0 0.061911 -2.502954 -0.143390 10 1 0 -1.996440 -1.236975 -0.435452 11 1 0 -1.480454 0.913619 -1.231135 12 1 0 0.114392 2.500346 0.144392 13 1 0 -1.971560 1.277089 0.433715 14 1 0 -1.501599 -0.882888 1.230154 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0832426 5.0092222 2.6388899 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.8974751596 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Lowest energy guess from the checkpoint file: "H:\y3com\exercise (2)\cyclohexadienepm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.000219 -0.000076 0.006878 Ang= -0.79 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996236 0.002275 0.000538 -0.086653 Ang= 9.95 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.310859269648E-01 A.U. after 9 cycles NFock= 8 Conv=0.58D-08 -V/T= 1.0016 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 0.001001764 -0.001183475 0.000109944 2 6 0.000238729 0.000162044 -0.000140362 3 6 0.000275331 -0.001510850 0.000342088 4 6 -0.000026655 0.000613127 -0.000156622 5 6 0.000085294 0.000348009 0.000355981 6 6 -0.001486602 0.000218191 -0.000327088 7 1 -0.000122222 0.000102803 -0.000073874 8 1 0.000173131 0.000337844 0.000081576 9 1 -0.000213976 -0.000517274 0.000081015 10 1 0.000337358 0.000509313 -0.000118160 11 1 0.000135665 0.000404847 0.000009604 12 1 0.000105927 -0.000343273 -0.000103168 13 1 -0.000436063 0.000542777 0.000023792 14 1 -0.000067682 0.000315916 -0.000084728 ------------------------------------------------------------------- Cartesian Forces: Max 0.001510850 RMS 0.000483621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001644959 RMS 0.000386717 Search for a local minimum. Step number 22 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 13 17 19 21 20 22 ITU= 0 0 0 0 -1 0 0 1 -1 1 1 -1 1 1 1 1 1 1 1 1 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00049 0.00434 0.01977 0.02072 0.02159 Eigenvalues --- 0.02168 0.02283 0.04122 0.04514 0.04876 Eigenvalues --- 0.06638 0.10072 0.10255 0.10890 0.12293 Eigenvalues --- 0.12691 0.15879 0.16006 0.16128 0.20274 Eigenvalues --- 0.21222 0.21998 0.33249 0.33674 0.33764 Eigenvalues --- 0.33809 0.34720 0.36801 0.37230 0.37437 Eigenvalues --- 0.42401 0.43633 0.46216 0.50305 0.52087 Eigenvalues --- 0.85819 RFO step: Lambda=-8.06889333D-05 EMin= 4.90966347D-04 Quartic linear search produced a step of 0.00075. Iteration 1 RMS(Cart)= 0.03546868 RMS(Int)= 0.00065612 Iteration 2 RMS(Cart)= 0.00078029 RMS(Int)= 0.00016785 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00016785 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76820 -0.00012 0.00000 0.00003 0.00018 2.76839 R2 2.53404 0.00133 0.00000 0.00331 0.00339 2.53743 R3 2.05483 -0.00003 0.00000 -0.00020 -0.00020 2.05463 R4 2.53701 -0.00073 0.00000 -0.00073 -0.00064 2.53637 R5 2.05523 -0.00021 0.00000 -0.00069 -0.00069 2.05454 R6 2.83397 0.00164 0.00000 0.00317 0.00311 2.83707 R7 2.05534 -0.00022 0.00000 -0.00148 -0.00148 2.05386 R8 2.91008 0.00086 0.00000 0.00019 0.00003 2.91011 R9 2.09219 0.00044 0.00000 0.00075 0.00075 2.09295 R10 2.10123 0.00015 0.00000 0.00089 0.00089 2.10212 R11 2.83432 0.00141 0.00000 0.00305 0.00298 2.83730 R12 2.10157 0.00009 0.00000 0.00129 0.00129 2.10286 R13 2.09149 0.00055 0.00000 0.00045 0.00045 2.09194 R14 2.05541 -0.00010 0.00000 -0.00107 -0.00107 2.05434 A1 2.10574 0.00013 0.00000 -0.00129 -0.00148 2.10426 A2 2.03960 0.00010 0.00000 0.00196 0.00206 2.04166 A3 2.13784 -0.00023 0.00000 -0.00067 -0.00058 2.13726 A4 2.10604 0.00019 0.00000 -0.00135 -0.00153 2.10451 A5 2.03876 0.00023 0.00000 0.00284 0.00293 2.04170 A6 2.13839 -0.00041 0.00000 -0.00149 -0.00141 2.13698 A7 2.13122 0.00033 0.00000 -0.00494 -0.00532 2.12589 A8 2.13875 -0.00070 0.00000 -0.00067 -0.00048 2.13828 A9 2.01278 0.00037 0.00000 0.00554 0.00572 2.01851 A10 1.98690 -0.00021 0.00000 -0.00950 -0.01017 1.97673 A11 1.92081 0.00015 0.00000 0.00606 0.00629 1.92710 A12 1.88153 0.00017 0.00000 0.00147 0.00165 1.88318 A13 1.90533 0.00012 0.00000 0.00316 0.00341 1.90873 A14 1.91272 -0.00003 0.00000 0.00013 0.00026 1.91298 A15 1.85162 -0.00021 -0.00001 -0.00080 -0.00090 1.85071 A16 1.98634 -0.00033 0.00000 -0.00998 -0.01066 1.97568 A17 1.91317 -0.00010 0.00000 -0.00067 -0.00054 1.91263 A18 1.90540 0.00023 0.00000 0.00400 0.00426 1.90966 A19 1.87985 0.00032 0.00000 0.00209 0.00227 1.88212 A20 1.92214 0.00011 0.00000 0.00585 0.00609 1.92822 A21 1.85207 -0.00024 -0.00001 -0.00078 -0.00088 1.85119 A22 2.13237 -0.00015 0.00000 -0.00617 -0.00656 2.12581 A23 2.13732 -0.00029 0.00000 0.00089 0.00109 2.13841 A24 2.01302 0.00044 0.00000 0.00524 0.00544 2.01846 D1 -0.16661 -0.00008 0.00000 -0.02574 -0.02570 -0.19230 D2 2.97512 -0.00006 0.00000 -0.02678 -0.02676 2.94836 D3 2.97400 -0.00006 0.00000 -0.02776 -0.02775 2.94625 D4 -0.16746 -0.00004 0.00000 -0.02880 -0.02882 -0.19628 D5 -0.02722 0.00002 0.00000 -0.00267 -0.00269 -0.02991 D6 -3.13426 0.00004 0.00000 -0.00132 -0.00138 -3.13563 D7 3.11542 0.00000 0.00000 -0.00053 -0.00052 3.11490 D8 0.00838 0.00002 0.00000 0.00081 0.00079 0.00917 D9 -0.02554 0.00003 0.00000 -0.00032 -0.00032 -0.02586 D10 -3.13410 0.00009 0.00000 0.00247 0.00242 -3.13167 D11 3.11591 0.00000 0.00000 0.00079 0.00080 3.11671 D12 0.00735 0.00006 0.00000 0.00357 0.00355 0.01090 D13 0.37088 0.00011 0.00000 0.04907 0.04899 0.41987 D14 2.51620 0.00023 0.00001 0.05097 0.05088 2.56708 D15 -1.75491 0.00015 0.00000 0.05404 0.05407 -1.70084 D16 -2.80152 0.00003 0.00000 0.04638 0.04633 -2.75519 D17 -0.65620 0.00015 0.00001 0.04829 0.04821 -0.60798 D18 1.35588 0.00008 0.00000 0.05135 0.05141 1.40729 D19 -0.51748 0.00005 0.00000 -0.07093 -0.07088 -0.58836 D20 1.58873 0.00017 0.00000 -0.07548 -0.07550 1.51322 D21 -2.67263 -0.00003 0.00000 -0.07452 -0.07446 -2.74708 D22 -2.67124 -0.00009 -0.00001 -0.07450 -0.07443 -2.74567 D23 -0.56504 0.00003 0.00000 -0.07904 -0.07906 -0.64409 D24 1.45679 -0.00017 -0.00001 -0.07809 -0.07801 1.37878 D25 1.59094 0.00011 0.00000 -0.07538 -0.07542 1.51553 D26 -2.58604 0.00023 0.00001 -0.07993 -0.08004 -2.66608 D27 -0.56421 0.00003 0.00000 -0.07898 -0.07899 -0.64320 D28 0.37244 0.00003 0.00000 0.05108 0.05099 0.42343 D29 -2.80141 -0.00001 0.00000 0.04976 0.04970 -2.75171 D30 -1.75234 0.00013 -0.00001 0.05690 0.05692 -1.69542 D31 1.35700 0.00010 -0.00001 0.05558 0.05564 1.41263 D32 2.51846 0.00018 0.00000 0.05358 0.05347 2.57193 D33 -0.65539 0.00014 0.00000 0.05226 0.05219 -0.60320 Item Value Threshold Converged? Maximum Force 0.001645 0.000450 NO RMS Force 0.000387 0.000300 NO Maximum Displacement 0.120718 0.001800 NO RMS Displacement 0.035608 0.001200 NO Predicted change in Energy=-4.379500D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.131635 -0.548274 -0.102364 2 6 0 -0.686178 -0.545116 0.135900 3 6 0 0.005768 0.604867 0.121180 4 6 0 -0.654207 1.921732 -0.169069 5 6 0 -2.163313 1.926278 0.137629 6 6 0 -2.823235 0.602529 -0.120247 7 1 0 -2.602850 -1.514771 -0.263569 8 1 0 -0.214916 -1.506958 0.322464 9 1 0 1.079548 0.642700 0.284930 10 1 0 -0.161486 2.734443 0.399590 11 1 0 -2.325738 2.185440 1.207559 12 1 0 -3.896686 0.636737 -0.288589 13 1 0 -2.655697 2.725371 -0.449291 14 1 0 -0.491100 2.156271 -1.244152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464966 0.000000 3 C 2.438892 1.342187 0.000000 4 C 2.878919 2.485834 1.501315 0.000000 5 C 2.486365 2.879188 2.539943 1.539963 0.000000 6 C 1.342750 2.439204 2.839287 2.539166 1.501436 7 H 1.087265 2.184819 3.383161 3.951669 3.492130 8 H 2.184804 1.087213 2.132843 3.491489 3.951901 9 H 3.446754 2.133285 1.086853 2.201805 3.490762 10 H 3.861305 3.331717 2.154201 1.107540 2.174641 11 H 3.037559 3.360439 3.018998 2.181436 1.112788 12 H 2.134089 3.447366 3.924037 3.489866 2.202080 13 H 3.333429 3.862323 3.450415 2.174930 1.107007 14 H 3.362975 3.039752 2.125527 1.112392 2.181402 6 7 8 9 10 6 C 0.000000 7 H 2.133558 0.000000 8 H 3.383675 2.458805 0.000000 9 H 3.923965 4.302974 2.509597 0.000000 10 H 3.449666 4.945286 4.242438 2.434892 0.000000 11 H 2.125131 3.991562 4.344279 3.850619 2.374490 12 H 1.087109 2.510702 4.303980 5.009178 4.338856 13 H 2.154715 4.244536 4.946273 4.339199 2.634723 14 H 3.019293 4.347134 3.993721 2.663817 1.773363 11 12 13 14 11 H 0.000000 12 H 2.665486 0.000000 13 H 1.773569 2.434804 0.000000 14 H 3.062293 3.849688 2.375113 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.266925 0.733678 0.082646 2 6 0 1.273545 -0.721808 -0.083620 3 6 0 0.126646 -1.418177 -0.049575 4 6 0 -1.196964 -0.751523 0.190375 5 6 0 -1.204341 0.740485 -0.190863 6 6 0 0.112833 1.419288 0.051184 7 1 0 2.229029 1.217349 0.232854 8 1 0 2.239925 -1.196701 -0.234014 9 1 0 0.095904 -2.498936 -0.160320 10 1 0 -1.999788 -1.276062 -0.363680 11 1 0 -1.450012 0.848330 -1.270822 12 1 0 0.071481 2.499569 0.165591 13 1 0 -2.013402 1.257165 0.360433 14 1 0 -1.445009 -0.862376 1.269079 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0848583 5.0137422 2.6510490 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9407424618 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\cyclohexadienepm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.002025 -0.000001 -0.007457 Ang= 0.89 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.310533532913E-01 A.U. after 12 cycles NFock= 11 Conv=0.79D-08 -V/T= 1.0016 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 -0.000312475 0.000357129 0.000018225 2 6 -0.000068463 -0.000277205 -0.000080299 3 6 0.000317438 -0.000149994 -0.000003045 4 6 0.000201952 0.000536824 -0.000014226 5 6 -0.000073083 0.000078670 0.000270199 6 6 -0.000161754 -0.000677997 -0.000000265 7 1 -0.000009873 0.000126066 0.000000991 8 1 0.000003639 0.000043887 0.000007242 9 1 -0.000039059 -0.000153840 0.000110852 10 1 0.000055330 -0.000088805 -0.000198976 11 1 0.000053055 0.000208020 -0.000326231 12 1 0.000195154 -0.000207863 -0.000030058 13 1 -0.000121646 0.000022571 0.000083657 14 1 -0.000040215 0.000182538 0.000161936 ------------------------------------------------------------------- Cartesian Forces: Max 0.000677997 RMS 0.000204735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000535609 RMS 0.000151579 Search for a local minimum. Step number 23 out of a maximum of 81 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 21 20 22 23 DE= -3.26D-05 DEPred=-4.38D-05 R= 7.44D-01 TightC=F SS= 1.41D+00 RLast= 2.97D-01 DXNew= 3.0000D-01 8.9006D-01 Trust test= 7.44D-01 RLast= 2.97D-01 DXMaxT set to 3.00D-01 ITU= 1 0 0 0 0 -1 0 0 1 -1 1 1 -1 1 1 1 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00086 0.00438 0.01946 0.02071 0.02160 Eigenvalues --- 0.02165 0.02288 0.03506 0.04539 0.04857 Eigenvalues --- 0.06650 0.09732 0.10174 0.10821 0.12138 Eigenvalues --- 0.12513 0.15983 0.16040 0.16160 0.20096 Eigenvalues --- 0.21021 0.21996 0.32919 0.33699 0.33768 Eigenvalues --- 0.33912 0.35340 0.36825 0.37229 0.37550 Eigenvalues --- 0.41187 0.43489 0.44406 0.50171 0.52494 Eigenvalues --- 0.84330 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 RFO step: Lambda=-3.23296437D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.79794 0.20206 Iteration 1 RMS(Cart)= 0.01157903 RMS(Int)= 0.00006734 Iteration 2 RMS(Cart)= 0.00008005 RMS(Int)= 0.00001571 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001571 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76839 0.00003 -0.00004 -0.00088 -0.00093 2.76745 R2 2.53743 -0.00054 -0.00068 0.00009 -0.00061 2.53682 R3 2.05463 -0.00011 0.00004 -0.00009 -0.00005 2.05459 R4 2.53637 0.00022 0.00013 0.00016 0.00028 2.53665 R5 2.05454 -0.00004 0.00014 -0.00008 0.00006 2.05460 R6 2.83707 0.00053 -0.00063 0.00142 0.00080 2.83787 R7 2.05386 -0.00003 0.00030 -0.00037 -0.00007 2.05379 R8 2.91011 0.00039 -0.00001 0.00106 0.00107 2.91118 R9 2.09295 -0.00014 -0.00015 0.00032 0.00016 2.09311 R10 2.10212 -0.00012 -0.00018 0.00038 0.00020 2.10231 R11 2.83730 0.00050 -0.00060 0.00130 0.00070 2.83800 R12 2.10286 -0.00027 -0.00026 -0.00007 -0.00033 2.10253 R13 2.09194 0.00003 -0.00009 0.00085 0.00076 2.09270 R14 2.05434 -0.00019 0.00022 -0.00061 -0.00039 2.05395 A1 2.10426 0.00013 0.00030 0.00073 0.00104 2.10530 A2 2.04166 0.00000 -0.00042 0.00093 0.00051 2.04217 A3 2.13726 -0.00013 0.00012 -0.00166 -0.00155 2.13571 A4 2.10451 0.00006 0.00031 0.00043 0.00076 2.10527 A5 2.04170 0.00000 -0.00059 0.00113 0.00053 2.04223 A6 2.13698 -0.00005 0.00028 -0.00156 -0.00129 2.13569 A7 2.12589 -0.00003 0.00108 0.00085 0.00196 2.12785 A8 2.13828 -0.00016 0.00010 -0.00191 -0.00184 2.13644 A9 2.01851 0.00018 -0.00116 0.00110 -0.00007 2.01843 A10 1.97673 -0.00022 0.00206 0.00074 0.00286 1.97958 A11 1.92710 0.00008 -0.00127 0.00058 -0.00072 1.92638 A12 1.88318 0.00011 -0.00033 0.00067 0.00032 1.88350 A13 1.90873 0.00016 -0.00069 0.00178 0.00106 1.90980 A14 1.91298 0.00000 -0.00005 -0.00090 -0.00097 1.91201 A15 1.85071 -0.00013 0.00018 -0.00317 -0.00298 1.84773 A16 1.97568 0.00000 0.00215 0.00155 0.00376 1.97944 A17 1.91263 -0.00005 0.00011 -0.00071 -0.00062 1.91201 A18 1.90966 0.00007 -0.00086 0.00105 0.00016 1.90982 A19 1.88212 0.00009 -0.00046 0.00204 0.00157 1.88369 A20 1.92822 -0.00002 -0.00123 -0.00087 -0.00213 1.92609 A21 1.85119 -0.00010 0.00018 -0.00339 -0.00320 1.84798 A22 2.12581 0.00006 0.00133 0.00076 0.00212 2.12793 A23 2.13841 -0.00024 -0.00022 -0.00178 -0.00202 2.13639 A24 2.01846 0.00018 -0.00110 0.00108 -0.00004 2.01842 D1 -0.19230 -0.00001 0.00519 0.00386 0.00905 -0.18326 D2 2.94836 -0.00004 0.00541 0.00229 0.00770 2.95606 D3 2.94625 0.00001 0.00561 0.00455 0.01016 2.95640 D4 -0.19628 -0.00002 0.00582 0.00298 0.00881 -0.18747 D5 -0.02991 0.00003 0.00054 0.00217 0.00271 -0.02720 D6 -3.13563 0.00002 0.00028 0.00006 0.00034 -3.13530 D7 3.11490 0.00001 0.00010 0.00143 0.00154 3.11644 D8 0.00917 0.00000 -0.00016 -0.00068 -0.00084 0.00834 D9 -0.02586 -0.00004 0.00007 -0.00255 -0.00248 -0.02834 D10 -3.13167 -0.00005 -0.00049 -0.00382 -0.00431 -3.13598 D11 3.11671 -0.00001 -0.00016 -0.00089 -0.00106 3.11566 D12 0.01090 -0.00002 -0.00072 -0.00217 -0.00288 0.00801 D13 0.41987 -0.00002 -0.00990 -0.00424 -0.01414 0.40573 D14 2.56708 0.00008 -0.01028 -0.00095 -0.01122 2.55586 D15 -1.70084 0.00004 -0.01093 -0.00404 -0.01498 -1.71581 D16 -2.75519 -0.00002 -0.00936 -0.00311 -0.01246 -2.76766 D17 -0.60798 0.00008 -0.00974 0.00019 -0.00955 -0.61753 D18 1.40729 0.00004 -0.01039 -0.00291 -0.01330 1.39399 D19 -0.58836 0.00008 0.01432 0.00947 0.02378 -0.56457 D20 1.51322 0.00015 0.01526 0.01260 0.02786 1.54108 D21 -2.74708 0.00004 0.01504 0.00872 0.02375 -2.72333 D22 -2.74567 0.00001 0.01504 0.00686 0.02189 -2.72379 D23 -0.64409 0.00009 0.01597 0.00999 0.02596 -0.61813 D24 1.37878 -0.00002 0.01576 0.00611 0.02186 1.40064 D25 1.51553 0.00007 0.01524 0.01017 0.02541 1.54094 D26 -2.66608 0.00015 0.01617 0.01330 0.02948 -2.63660 D27 -0.64320 0.00004 0.01596 0.00942 0.02538 -0.61782 D28 0.42343 0.00000 -0.01030 -0.00854 -0.01884 0.40459 D29 -2.75171 0.00000 -0.01004 -0.00663 -0.01666 -2.76837 D30 -1.69542 0.00000 -0.01150 -0.01007 -0.02158 -1.71699 D31 1.41263 0.00000 -0.01124 -0.00815 -0.01940 1.39323 D32 2.57193 0.00009 -0.01080 -0.00671 -0.01751 2.55443 D33 -0.60320 0.00009 -0.01054 -0.00479 -0.01533 -0.61853 Item Value Threshold Converged? Maximum Force 0.000536 0.000450 NO RMS Force 0.000152 0.000300 YES Maximum Displacement 0.038016 0.001800 NO RMS Displacement 0.011575 0.001200 NO Predicted change in Energy=-7.514171D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.132144 -0.549926 -0.098245 2 6 0 -0.685512 -0.547251 0.129625 3 6 0 0.006478 0.602910 0.117437 4 6 0 -0.652459 1.923007 -0.162497 5 6 0 -2.164681 1.927114 0.131437 6 6 0 -2.824011 0.600368 -0.114432 7 1 0 -2.605863 -1.516295 -0.252568 8 1 0 -0.211967 -1.509549 0.308063 9 1 0 1.080805 0.638060 0.277925 10 1 0 -0.162302 2.729337 0.417516 11 1 0 -2.336380 2.202902 1.195563 12 1 0 -3.898512 0.631614 -0.275141 13 1 0 -2.654505 2.717942 -0.469407 14 1 0 -0.480673 2.171015 -1.233306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464472 0.000000 3 C 2.439110 1.342337 0.000000 4 C 2.882533 2.487690 1.501738 0.000000 5 C 2.487879 2.882781 2.543156 1.540529 0.000000 6 C 1.342430 2.439215 2.839972 2.543093 1.501807 7 H 1.087241 2.184689 3.384119 3.956350 3.492731 8 H 2.184730 1.087246 2.132262 3.492549 3.956632 9 H 3.446137 2.132329 1.086816 2.202105 3.495183 10 H 3.860033 3.330564 2.154118 1.107626 2.175988 11 H 3.048560 3.380078 3.035015 2.181344 1.112612 12 H 2.132460 3.446292 3.924779 3.495318 2.202225 13 H 3.330103 3.859696 3.449432 2.175845 1.107407 14 H 3.379237 3.047706 2.126212 1.112497 2.181260 6 7 8 9 10 6 C 0.000000 7 H 2.132353 0.000000 8 H 3.384232 2.458677 0.000000 9 H 3.924660 4.302812 2.506868 0.000000 10 H 3.449662 4.944228 4.240589 2.436851 0.000000 11 H 2.126497 4.000267 4.368418 3.868843 2.368355 12 H 1.086903 2.506984 4.302944 5.009943 4.340447 13 H 2.153802 4.240065 4.943898 4.340157 2.645343 14 H 3.034806 4.367441 3.999322 2.659321 1.771524 11 12 13 14 11 H 0.000000 12 H 2.659356 0.000000 13 H 1.771609 2.436813 0.000000 14 H 3.056807 3.869039 2.368167 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.270604 0.729362 0.079601 2 6 0 1.272334 -0.726451 -0.079411 3 6 0 0.122837 -1.418981 -0.048917 4 6 0 -1.201392 -0.749689 0.182780 5 6 0 -1.203360 0.746886 -0.182580 6 6 0 0.119472 1.419320 0.048448 7 1 0 2.234441 1.211458 0.223453 8 1 0 2.237312 -1.206337 -0.223040 9 1 0 0.090852 -2.499765 -0.158697 10 1 0 -1.999792 -1.268125 -0.383452 11 1 0 -1.465820 0.867481 -1.257045 12 1 0 0.085063 2.500180 0.157603 13 1 0 -2.002252 1.263344 0.384336 14 1 0 -1.462770 -0.870918 1.257319 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0828064 5.0080967 2.6451958 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9032209459 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\cyclohexadienepm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000639 -0.000094 0.001776 Ang= -0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.310469805026E-01 A.U. after 12 cycles NFock= 11 Conv=0.28D-08 -V/T= 1.0016 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 -0.000246924 0.000133060 -0.000010609 2 6 0.000178288 0.000041398 0.000022613 3 6 -0.000101006 0.000024328 0.000021433 4 6 0.000072857 0.000160002 -0.000239602 5 6 -0.000049636 0.000038839 0.000329278 6 6 0.000146448 -0.000055269 -0.000037679 7 1 0.000037716 0.000003767 -0.000009677 8 1 -0.000046668 -0.000001304 0.000015690 9 1 0.000029167 -0.000027401 0.000016192 10 1 -0.000073492 -0.000172819 -0.000047240 11 1 0.000051049 -0.000031531 -0.000224910 12 1 0.000020909 -0.000029306 -0.000009580 13 1 0.000030520 -0.000078185 0.000012809 14 1 -0.000049226 -0.000005578 0.000161282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329278 RMS 0.000107488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000230802 RMS 0.000053374 Search for a local minimum. Step number 24 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 21 20 22 23 24 DE= -6.37D-06 DEPred=-7.51D-06 R= 8.48D-01 TightC=F SS= 1.41D+00 RLast= 9.55D-02 DXNew= 5.0454D-01 2.8665D-01 Trust test= 8.48D-01 RLast= 9.55D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 0 0 0 -1 0 0 1 -1 1 1 -1 1 1 1 1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00096 0.00450 0.01785 0.02074 0.02160 Eigenvalues --- 0.02169 0.02265 0.03844 0.04524 0.04813 Eigenvalues --- 0.06634 0.09370 0.10205 0.10851 0.12153 Eigenvalues --- 0.12566 0.15839 0.16005 0.16110 0.20051 Eigenvalues --- 0.21071 0.21999 0.32525 0.33643 0.33731 Eigenvalues --- 0.33768 0.34556 0.36785 0.37228 0.37549 Eigenvalues --- 0.41706 0.43278 0.44457 0.50153 0.52748 Eigenvalues --- 0.85296 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 RFO step: Lambda=-4.06098827D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.88629 0.11948 -0.00577 Iteration 1 RMS(Cart)= 0.00216756 RMS(Int)= 0.00000251 Iteration 2 RMS(Cart)= 0.00000292 RMS(Int)= 0.00000112 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76745 0.00007 0.00011 0.00030 0.00041 2.76786 R2 2.53682 -0.00019 0.00009 -0.00044 -0.00035 2.53647 R3 2.05459 -0.00002 0.00000 -0.00011 -0.00011 2.05448 R4 2.53665 -0.00007 -0.00004 0.00005 0.00001 2.53666 R5 2.05460 -0.00002 -0.00001 -0.00006 -0.00008 2.05452 R6 2.83787 -0.00002 -0.00007 0.00026 0.00018 2.83806 R7 2.05379 0.00003 0.00000 0.00008 0.00008 2.05386 R8 2.91118 -0.00004 -0.00012 0.00016 0.00004 2.91122 R9 2.09311 -0.00018 -0.00001 -0.00056 -0.00057 2.09254 R10 2.10231 -0.00016 -0.00002 -0.00053 -0.00055 2.10176 R11 2.83800 -0.00005 -0.00006 0.00016 0.00010 2.83810 R12 2.10253 -0.00023 0.00005 -0.00077 -0.00072 2.10181 R13 2.09270 -0.00008 -0.00008 -0.00022 -0.00030 2.09239 R14 2.05395 -0.00002 0.00004 -0.00013 -0.00009 2.05385 A1 2.10530 -0.00001 -0.00013 -0.00014 -0.00026 2.10504 A2 2.04217 -0.00003 -0.00005 -0.00014 -0.00019 2.04198 A3 2.13571 0.00004 0.00017 0.00027 0.00044 2.13616 A4 2.10527 -0.00002 -0.00009 -0.00013 -0.00023 2.10504 A5 2.04223 -0.00003 -0.00004 -0.00023 -0.00027 2.04195 A6 2.13569 0.00005 0.00014 0.00036 0.00050 2.13619 A7 2.12785 0.00000 -0.00025 0.00005 -0.00020 2.12765 A8 2.13644 -0.00003 0.00021 -0.00038 -0.00017 2.13627 A9 2.01843 0.00003 0.00004 0.00034 0.00038 2.01881 A10 1.97958 -0.00003 -0.00038 -0.00053 -0.00091 1.97867 A11 1.92638 -0.00003 0.00012 -0.00056 -0.00044 1.92594 A12 1.88350 0.00005 -0.00003 0.00076 0.00073 1.88423 A13 1.90980 0.00000 -0.00010 -0.00003 -0.00013 1.90967 A14 1.91201 0.00000 0.00011 0.00013 0.00024 1.91225 A15 1.84773 0.00001 0.00033 0.00030 0.00064 1.84837 A16 1.97944 0.00000 -0.00049 -0.00024 -0.00072 1.97872 A17 1.91201 0.00001 0.00007 0.00006 0.00013 1.91214 A18 1.90982 -0.00002 0.00001 -0.00012 -0.00011 1.90971 A19 1.88369 0.00002 -0.00017 0.00065 0.00048 1.88417 A20 1.92609 -0.00002 0.00028 -0.00047 -0.00019 1.92590 A21 1.84798 0.00001 0.00036 0.00015 0.00051 1.84850 A22 2.12793 0.00003 -0.00028 0.00003 -0.00024 2.12768 A23 2.13639 -0.00005 0.00024 -0.00042 -0.00019 2.13621 A24 2.01842 0.00002 0.00004 0.00039 0.00042 2.01884 D1 -0.18326 -0.00002 -0.00118 -0.00091 -0.00209 -0.18535 D2 2.95606 -0.00002 -0.00103 -0.00120 -0.00223 2.95383 D3 2.95640 -0.00002 -0.00132 -0.00115 -0.00246 2.95394 D4 -0.18747 -0.00002 -0.00117 -0.00143 -0.00260 -0.19007 D5 -0.02720 0.00000 -0.00032 -0.00009 -0.00041 -0.02760 D6 -3.13530 0.00001 -0.00005 -0.00012 -0.00017 -3.13547 D7 3.11644 -0.00001 -0.00018 0.00016 -0.00002 3.11642 D8 0.00834 0.00000 0.00010 0.00012 0.00022 0.00856 D9 -0.02834 0.00000 0.00028 0.00036 0.00064 -0.02770 D10 -3.13598 0.00001 0.00050 -0.00004 0.00046 -3.13552 D11 3.11566 0.00000 0.00012 0.00066 0.00078 3.11644 D12 0.00801 0.00000 0.00035 0.00026 0.00061 0.00862 D13 0.40573 0.00002 0.00189 0.00096 0.00285 0.40858 D14 2.55586 -0.00001 0.00157 0.00011 0.00168 2.55754 D15 -1.71581 0.00001 0.00201 0.00061 0.00262 -1.71319 D16 -2.76766 0.00002 0.00168 0.00132 0.00301 -2.76465 D17 -0.61753 -0.00001 0.00136 0.00048 0.00184 -0.61569 D18 1.39399 0.00001 0.00181 0.00097 0.00278 1.39676 D19 -0.56457 -0.00005 -0.00311 -0.00175 -0.00487 -0.56944 D20 1.54108 -0.00001 -0.00360 -0.00104 -0.00464 1.53644 D21 -2.72333 -0.00001 -0.00313 -0.00089 -0.00402 -2.72735 D22 -2.72379 0.00000 -0.00292 -0.00063 -0.00354 -2.72733 D23 -0.61813 0.00004 -0.00341 0.00009 -0.00332 -0.62145 D24 1.40064 0.00004 -0.00294 0.00024 -0.00270 1.39795 D25 1.54094 -0.00001 -0.00332 -0.00105 -0.00437 1.53656 D26 -2.63660 0.00003 -0.00381 -0.00033 -0.00415 -2.64074 D27 -0.61782 0.00003 -0.00334 -0.00018 -0.00352 -0.62134 D28 0.40459 0.00004 0.00244 0.00148 0.00392 0.40851 D29 -2.76837 0.00003 0.00218 0.00151 0.00369 -2.76468 D30 -1.71699 0.00002 0.00278 0.00110 0.00388 -1.71311 D31 1.39323 0.00001 0.00253 0.00112 0.00365 1.39688 D32 2.55443 0.00001 0.00230 0.00080 0.00311 2.55753 D33 -0.61853 0.00000 0.00204 0.00083 0.00287 -0.61566 Item Value Threshold Converged? Maximum Force 0.000231 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.007228 0.001800 NO RMS Displacement 0.002168 0.001200 NO Predicted change in Energy=-6.593086D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.132171 -0.549565 -0.099093 2 6 0 -0.685641 -0.546847 0.130805 3 6 0 0.006335 0.603322 0.117919 4 6 0 -0.652715 1.923041 -0.164044 5 6 0 -2.164372 1.926983 0.132887 6 6 0 -2.823780 0.600665 -0.115390 7 1 0 -2.605286 -1.515904 -0.255049 8 1 0 -0.212828 -1.509071 0.311329 9 1 0 1.080550 0.638504 0.279423 10 1 0 -0.161904 2.729860 0.414155 11 1 0 -2.333959 2.200231 1.197609 12 1 0 -3.897990 0.631967 -0.277696 13 1 0 -2.655019 2.718877 -0.465583 14 1 0 -0.482948 2.169187 -1.235302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464688 0.000000 3 C 2.439149 1.342343 0.000000 4 C 2.882150 2.487643 1.501835 0.000000 5 C 2.487597 2.882097 2.542493 1.540549 0.000000 6 C 1.342243 2.439065 2.839717 2.542553 1.501859 7 H 1.087185 2.184718 3.383901 3.955649 3.492616 8 H 2.184715 1.087206 2.132521 3.492689 3.955608 9 H 3.446210 2.132270 1.086858 2.202477 3.494449 10 H 3.860052 3.330375 2.153654 1.107324 2.175684 11 H 3.046889 3.376605 3.031967 2.181173 1.112230 12 H 2.132143 3.446108 3.924422 3.494510 2.202516 13 H 3.330224 3.859933 3.449471 2.175661 1.107247 14 H 3.376762 3.046995 2.126626 1.112205 2.181236 6 7 8 9 10 6 C 0.000000 7 H 2.132395 0.000000 8 H 3.383807 2.458594 0.000000 9 H 3.924425 4.302618 2.507175 0.000000 10 H 3.449562 4.944134 4.240484 2.436312 0.000000 11 H 2.126617 3.999186 4.363899 3.865350 2.368994 12 H 1.086853 2.506980 4.302489 5.009619 4.340294 13 H 2.153587 4.240303 4.944030 4.340214 2.643800 14 H 3.032155 4.364071 3.999327 2.661185 1.771477 11 12 13 14 11 H 0.000000 12 H 2.661234 0.000000 13 H 1.771519 2.436282 0.000000 14 H 3.057165 3.865562 2.369075 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.272037 0.726562 0.080272 2 6 0 1.270453 -0.729304 -0.080240 3 6 0 0.119364 -1.419157 -0.048906 4 6 0 -1.203008 -0.746560 0.184447 5 6 0 -1.201334 0.749175 -0.184425 6 6 0 0.122543 1.418874 0.048880 7 1 0 2.236905 1.205991 0.225698 8 1 0 2.234304 -1.210804 -0.225721 9 1 0 0.084910 -2.499843 -0.159315 10 1 0 -2.003045 -1.263951 -0.379835 11 1 0 -1.460873 0.867835 -1.259420 12 1 0 0.090508 2.499634 0.159245 13 1 0 -2.000138 1.268364 0.379802 14 1 0 -1.462904 -0.864765 1.259380 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0832839 5.0086867 2.6462309 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9105794030 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\cyclohexadienepm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000133 0.000029 0.001139 Ang= 0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.310462281497E-01 A.U. after 10 cycles NFock= 9 Conv=0.87D-08 -V/T= 1.0016 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 0.000018317 -0.000038913 0.000000894 2 6 0.000056695 0.000052377 0.000007298 3 6 -0.000052775 -0.000040759 -0.000020862 4 6 0.000037670 -0.000008980 -0.000067765 5 6 -0.000030786 -0.000033835 0.000094148 6 6 -0.000002603 0.000070735 0.000015095 7 1 0.000014094 -0.000008642 -0.000007810 8 1 -0.000013613 0.000009721 0.000003451 9 1 -0.000000985 -0.000001407 0.000010635 10 1 -0.000002455 -0.000022453 -0.000010277 11 1 0.000009397 0.000004205 -0.000074695 12 1 -0.000007349 0.000009281 -0.000010557 13 1 -0.000010560 0.000006151 -0.000003324 14 1 -0.000015046 0.000002518 0.000063767 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094148 RMS 0.000033375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076112 RMS 0.000018361 Search for a local minimum. Step number 25 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 21 20 22 23 24 25 DE= -7.52D-07 DEPred=-6.59D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 1.69D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 0 0 0 -1 0 0 1 -1 1 1 -1 1 1 1 1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00097 0.00454 0.01634 0.02075 0.02161 Eigenvalues --- 0.02170 0.02252 0.03981 0.04422 0.04563 Eigenvalues --- 0.06632 0.09325 0.10197 0.10855 0.12229 Eigenvalues --- 0.12549 0.15540 0.15996 0.16127 0.20055 Eigenvalues --- 0.21056 0.22009 0.30845 0.33136 0.33701 Eigenvalues --- 0.33808 0.34071 0.36763 0.37226 0.38052 Eigenvalues --- 0.41812 0.43660 0.44674 0.50209 0.56239 Eigenvalues --- 0.84881 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 RFO step: Lambda=-4.44359931D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.18109 -0.16572 -0.01290 -0.00247 Iteration 1 RMS(Cart)= 0.00025628 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76786 0.00000 0.00006 -0.00001 0.00005 2.76791 R2 2.53647 0.00005 -0.00006 0.00017 0.00011 2.53658 R3 2.05448 0.00000 -0.00002 0.00001 -0.00001 2.05447 R4 2.53666 -0.00008 0.00000 -0.00017 -0.00016 2.53650 R5 2.05452 -0.00001 -0.00001 -0.00004 -0.00006 2.05447 R6 2.83806 -0.00002 0.00005 -0.00006 -0.00001 2.83805 R7 2.05386 0.00000 0.00001 0.00001 0.00002 2.05388 R8 2.91122 0.00002 0.00002 0.00007 0.00010 2.91131 R9 2.09254 -0.00002 -0.00010 -0.00001 -0.00011 2.09243 R10 2.10176 -0.00006 -0.00009 -0.00017 -0.00027 2.10149 R11 2.83810 -0.00004 0.00004 -0.00008 -0.00005 2.83806 R12 2.10181 -0.00007 -0.00013 -0.00018 -0.00031 2.10150 R13 2.09239 0.00001 -0.00004 0.00007 0.00002 2.09242 R14 2.05385 0.00001 -0.00003 0.00004 0.00002 2.05387 A1 2.10504 0.00000 -0.00003 -0.00001 -0.00004 2.10500 A2 2.04198 -0.00001 -0.00002 -0.00011 -0.00013 2.04186 A3 2.13616 0.00002 0.00006 0.00011 0.00017 2.13633 A4 2.10504 0.00000 -0.00003 -0.00001 -0.00004 2.10500 A5 2.04195 -0.00001 -0.00003 -0.00004 -0.00008 2.04188 A6 2.13619 0.00001 0.00007 0.00005 0.00012 2.13631 A7 2.12765 0.00001 -0.00002 0.00006 0.00004 2.12769 A8 2.13627 -0.00001 -0.00006 0.00001 -0.00006 2.13621 A9 2.01881 0.00000 0.00008 -0.00006 0.00003 2.01884 A10 1.97867 0.00001 -0.00015 0.00007 -0.00008 1.97859 A11 1.92594 -0.00001 -0.00008 -0.00010 -0.00018 1.92576 A12 1.88423 0.00001 0.00014 0.00011 0.00026 1.88449 A13 1.90967 0.00000 0.00000 0.00000 0.00000 1.90967 A14 1.91225 -0.00001 0.00003 -0.00001 0.00002 1.91227 A15 1.84837 0.00000 0.00007 -0.00008 -0.00001 1.84836 A16 1.97872 -0.00001 -0.00010 -0.00001 -0.00011 1.97861 A17 1.91214 0.00000 0.00001 0.00006 0.00008 1.91222 A18 1.90971 0.00001 -0.00001 -0.00001 -0.00002 1.90969 A19 1.88417 0.00001 0.00012 0.00016 0.00028 1.88444 A20 1.92590 0.00000 -0.00005 -0.00008 -0.00013 1.92577 A21 1.84850 -0.00001 0.00004 -0.00013 -0.00009 1.84841 A22 2.12768 -0.00001 -0.00003 0.00000 -0.00003 2.12765 A23 2.13621 0.00001 -0.00006 0.00011 0.00005 2.13626 A24 2.01884 0.00000 0.00009 -0.00010 -0.00001 2.01884 D1 -0.18535 -0.00001 -0.00030 -0.00017 -0.00047 -0.18582 D2 2.95383 0.00000 -0.00035 -0.00017 -0.00052 2.95331 D3 2.95394 -0.00001 -0.00036 -0.00029 -0.00065 2.95329 D4 -0.19007 -0.00001 -0.00041 -0.00029 -0.00069 -0.19076 D5 -0.02760 0.00000 -0.00004 0.00017 0.00013 -0.02748 D6 -3.13547 0.00000 -0.00003 -0.00018 -0.00021 -3.13568 D7 3.11642 0.00000 0.00002 0.00029 0.00031 3.11674 D8 0.00856 0.00000 0.00003 -0.00005 -0.00003 0.00853 D9 -0.02770 0.00001 0.00008 0.00021 0.00029 -0.02741 D10 -3.13552 0.00000 0.00002 -0.00010 -0.00008 -3.13560 D11 3.11644 0.00000 0.00013 0.00021 0.00034 3.11678 D12 0.00862 0.00000 0.00007 -0.00011 -0.00003 0.00859 D13 0.40858 0.00001 0.00042 -0.00024 0.00018 0.40876 D14 2.55754 0.00000 0.00026 -0.00027 -0.00001 2.55753 D15 -1.71319 0.00000 0.00038 -0.00035 0.00003 -1.71316 D16 -2.76465 0.00001 0.00047 0.00006 0.00053 -2.76412 D17 -0.61569 0.00001 0.00031 0.00003 0.00034 -0.61535 D18 1.39676 0.00000 0.00043 -0.00005 0.00038 1.39714 D19 -0.56944 -0.00001 -0.00069 0.00023 -0.00046 -0.56990 D20 1.53644 0.00000 -0.00060 0.00048 -0.00012 1.53632 D21 -2.72735 0.00000 -0.00055 0.00035 -0.00019 -2.72754 D22 -2.72733 0.00000 -0.00049 0.00032 -0.00017 -2.72750 D23 -0.62145 0.00001 -0.00040 0.00056 0.00016 -0.62129 D24 1.39795 0.00000 -0.00034 0.00044 0.00009 1.39804 D25 1.53656 0.00000 -0.00059 0.00042 -0.00017 1.53639 D26 -2.64074 0.00001 -0.00050 0.00066 0.00017 -2.64058 D27 -0.62134 0.00001 -0.00044 0.00054 0.00009 -0.62125 D28 0.40851 0.00000 0.00055 -0.00023 0.00032 0.40883 D29 -2.76468 0.00001 0.00053 0.00010 0.00064 -2.76405 D30 -1.71311 0.00000 0.00051 -0.00041 0.00010 -1.71301 D31 1.39688 0.00000 0.00050 -0.00008 0.00042 1.39730 D32 2.55753 0.00000 0.00043 -0.00031 0.00011 2.55765 D33 -0.61566 0.00000 0.00041 0.00002 0.00043 -0.61523 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000963 0.001800 YES RMS Displacement 0.000256 0.001200 YES Predicted change in Energy=-6.414242D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4647 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3422 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.0872 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3423 -DE/DX = -0.0001 ! ! R5 R(2,8) 1.0872 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5018 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0869 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5405 -DE/DX = 0.0 ! ! R9 R(4,10) 1.1073 -DE/DX = 0.0 ! ! R10 R(4,14) 1.1122 -DE/DX = -0.0001 ! ! R11 R(5,6) 1.5019 -DE/DX = 0.0 ! ! R12 R(5,11) 1.1122 -DE/DX = -0.0001 ! ! R13 R(5,13) 1.1072 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0869 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.61 -DE/DX = 0.0 ! ! A2 A(2,1,7) 116.997 -DE/DX = 0.0 ! ! A3 A(6,1,7) 122.3928 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.61 -DE/DX = 0.0 ! ! A5 A(1,2,8) 116.9953 -DE/DX = 0.0 ! ! A6 A(3,2,8) 122.3946 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.9056 -DE/DX = 0.0 ! ! A8 A(2,3,9) 122.399 -DE/DX = 0.0 ! ! A9 A(4,3,9) 115.6694 -DE/DX = 0.0 ! ! A10 A(3,4,5) 113.3696 -DE/DX = 0.0 ! ! A11 A(3,4,10) 110.3483 -DE/DX = 0.0 ! ! A12 A(3,4,14) 107.9585 -DE/DX = 0.0 ! ! A13 A(5,4,10) 109.4157 -DE/DX = 0.0 ! ! A14 A(5,4,14) 109.564 -DE/DX = 0.0 ! ! A15 A(10,4,14) 105.9039 -DE/DX = 0.0 ! ! A16 A(4,5,6) 113.3723 -DE/DX = 0.0 ! ! A17 A(4,5,11) 109.5577 -DE/DX = 0.0 ! ! A18 A(4,5,13) 109.4184 -DE/DX = 0.0 ! ! A19 A(6,5,11) 107.9548 -DE/DX = 0.0 ! ! A20 A(6,5,13) 110.3459 -DE/DX = 0.0 ! ! A21 A(11,5,13) 105.911 -DE/DX = 0.0 ! ! A22 A(1,6,5) 121.9071 -DE/DX = 0.0 ! ! A23 A(1,6,12) 122.3957 -DE/DX = 0.0 ! ! A24 A(5,6,12) 115.6712 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -10.6196 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 169.242 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.2482 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -10.8902 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.5816 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.649 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 178.5578 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.4904 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.5871 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) -179.652 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 178.5589 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) 0.494 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 23.4101 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 146.5364 -DE/DX = 0.0 ! ! D15 D(2,3,4,14) -98.1586 -DE/DX = 0.0 ! ! D16 D(9,3,4,5) -158.4026 -DE/DX = 0.0 ! ! D17 D(9,3,4,10) -35.2764 -DE/DX = 0.0 ! ! D18 D(9,3,4,14) 80.0287 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) -32.6266 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 88.0313 -DE/DX = 0.0 ! ! D21 D(3,4,5,13) -156.2655 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -156.2646 -DE/DX = 0.0 ! ! D23 D(10,4,5,11) -35.6067 -DE/DX = 0.0 ! ! D24 D(10,4,5,13) 80.0965 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) 88.0387 -DE/DX = 0.0 ! ! D26 D(14,4,5,11) -151.3034 -DE/DX = 0.0 ! ! D27 D(14,4,5,13) -35.6003 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) 23.4059 -DE/DX = 0.0 ! ! D29 D(4,5,6,12) -158.4046 -DE/DX = 0.0 ! ! D30 D(11,5,6,1) -98.154 -DE/DX = 0.0 ! ! D31 D(11,5,6,12) 80.0355 -DE/DX = 0.0 ! ! D32 D(13,5,6,1) 146.5358 -DE/DX = 0.0 ! ! D33 D(13,5,6,12) -35.2747 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.132171 -0.549565 -0.099093 2 6 0 -0.685641 -0.546847 0.130805 3 6 0 0.006335 0.603322 0.117919 4 6 0 -0.652715 1.923041 -0.164044 5 6 0 -2.164372 1.926983 0.132887 6 6 0 -2.823780 0.600665 -0.115390 7 1 0 -2.605286 -1.515904 -0.255049 8 1 0 -0.212828 -1.509071 0.311329 9 1 0 1.080550 0.638504 0.279423 10 1 0 -0.161904 2.729860 0.414155 11 1 0 -2.333959 2.200231 1.197609 12 1 0 -3.897990 0.631967 -0.277696 13 1 0 -2.655019 2.718877 -0.465583 14 1 0 -0.482948 2.169187 -1.235302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464688 0.000000 3 C 2.439149 1.342343 0.000000 4 C 2.882150 2.487643 1.501835 0.000000 5 C 2.487597 2.882097 2.542493 1.540549 0.000000 6 C 1.342243 2.439065 2.839717 2.542553 1.501859 7 H 1.087185 2.184718 3.383901 3.955649 3.492616 8 H 2.184715 1.087206 2.132521 3.492689 3.955608 9 H 3.446210 2.132270 1.086858 2.202477 3.494449 10 H 3.860052 3.330375 2.153654 1.107324 2.175684 11 H 3.046889 3.376605 3.031967 2.181173 1.112230 12 H 2.132143 3.446108 3.924422 3.494510 2.202516 13 H 3.330224 3.859933 3.449471 2.175661 1.107247 14 H 3.376762 3.046995 2.126626 1.112205 2.181236 6 7 8 9 10 6 C 0.000000 7 H 2.132395 0.000000 8 H 3.383807 2.458594 0.000000 9 H 3.924425 4.302618 2.507175 0.000000 10 H 3.449562 4.944134 4.240484 2.436312 0.000000 11 H 2.126617 3.999186 4.363899 3.865350 2.368994 12 H 1.086853 2.506980 4.302489 5.009619 4.340294 13 H 2.153587 4.240303 4.944030 4.340214 2.643800 14 H 3.032155 4.364071 3.999327 2.661185 1.771477 11 12 13 14 11 H 0.000000 12 H 2.661234 0.000000 13 H 1.771519 2.436282 0.000000 14 H 3.057165 3.865562 2.369075 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.272037 0.726562 0.080272 2 6 0 1.270453 -0.729304 -0.080240 3 6 0 0.119364 -1.419157 -0.048906 4 6 0 -1.203008 -0.746560 0.184447 5 6 0 -1.201334 0.749175 -0.184425 6 6 0 0.122543 1.418874 0.048880 7 1 0 2.236905 1.205991 0.225698 8 1 0 2.234304 -1.210804 -0.225721 9 1 0 0.084910 -2.499843 -0.159315 10 1 0 -2.003045 -1.263951 -0.379835 11 1 0 -1.460873 0.867835 -1.259420 12 1 0 0.090508 2.499634 0.159245 13 1 0 -2.000138 1.268364 0.379802 14 1 0 -1.462904 -0.864765 1.259380 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0832839 5.0086867 2.6462309 ********************************************************************** 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) Virtual (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 -- -1.07514 -0.95090 -0.94715 -0.79631 -0.75834 Alpha occ. eigenvalues -- -0.63244 -0.60665 -0.55675 -0.53173 -0.51211 Alpha occ. eigenvalues -- -0.48650 -0.46494 -0.42931 -0.41363 -0.41197 Alpha occ. eigenvalues -- -0.32408 Alpha virt. eigenvalues -- 0.02134 0.07995 0.14676 0.15497 0.17006 Alpha virt. eigenvalues -- 0.18074 0.20113 0.21096 0.21259 0.22116 Alpha virt. eigenvalues -- 0.22420 0.22949 0.23261 0.23620 0.24156 Alpha virt. eigenvalues -- 0.24175 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07514 -0.95090 -0.94715 -0.79631 -0.75834 1 1 C 1S 0.34939 0.41191 -0.26721 -0.27998 -0.21042 2 1PX -0.12165 0.01878 0.11005 -0.00467 -0.23612 3 1PY -0.04453 -0.07057 -0.18310 -0.17514 0.24230 4 1PZ -0.01265 -0.00807 -0.00246 -0.02981 0.01010 5 2 C 1S 0.34931 0.40994 0.27028 0.28011 -0.21034 6 1PX -0.12151 0.01974 -0.11031 0.00433 -0.23664 7 1PY 0.04485 0.07187 -0.18230 -0.17505 -0.24183 8 1PZ 0.01264 0.00809 -0.00240 -0.02981 -0.01011 9 3 C 1S 0.36466 0.06900 0.47045 0.02799 0.36309 10 1PX 0.00580 0.23036 0.03463 0.31094 -0.01537 11 1PY 0.12123 0.02896 0.00395 0.01189 -0.14838 12 1PZ 0.01143 -0.01590 0.00724 -0.04989 -0.01072 13 4 C 1S 0.37217 -0.39317 0.22840 -0.36237 -0.14260 14 1PX 0.08406 0.07767 0.08301 0.03408 0.18501 15 1PY 0.05417 -0.07220 -0.14068 0.19053 -0.16097 16 1PZ -0.02383 0.01453 -0.00007 -0.05614 -0.00515 17 5 C 1S 0.37221 -0.39155 -0.23114 0.36238 -0.14251 18 1PX 0.08396 0.07844 -0.08272 -0.03366 0.18534 19 1PY -0.05434 0.07302 -0.13999 0.19057 0.16060 20 1PZ 0.02383 -0.01452 -0.00016 -0.05613 0.00512 21 6 C 1S 0.36477 0.07241 -0.46987 -0.02806 0.36305 22 1PX 0.00557 0.23059 -0.03297 -0.31090 -0.01513 23 1PY -0.12125 -0.02951 0.00377 0.01251 0.14842 24 1PZ -0.01142 0.01586 0.00734 -0.04989 0.01070 25 7 H 1S 0.10396 0.18210 -0.11401 -0.17471 -0.15799 26 8 H 1S 0.10393 0.18125 0.11536 0.17476 -0.15794 27 9 H 1S 0.11483 0.01454 0.21449 0.00139 0.25552 28 10 H 1S 0.13627 -0.19341 0.10651 -0.21092 -0.09713 29 11 H 1S 0.14655 -0.17392 -0.10065 0.20728 -0.08255 30 12 H 1S 0.11487 0.01609 -0.21436 -0.00146 0.25550 31 13 H 1S 0.13629 -0.19268 -0.10789 0.21094 -0.09708 32 14 H 1S 0.14653 -0.17463 0.09943 -0.20730 -0.08261 6 7 8 9 10 O O O O O Eigenvalues -- -0.63244 -0.60665 -0.55675 -0.53173 -0.51211 1 1 C 1S 0.04091 -0.20919 0.11562 -0.00199 -0.03961 2 1PX 0.32176 -0.14100 0.16116 -0.22023 0.29805 3 1PY 0.18811 -0.10360 0.03900 0.33112 0.01659 4 1PZ 0.03518 0.02580 0.15458 0.04163 0.04509 5 2 C 1S 0.04094 0.20920 -0.11561 -0.00196 0.03958 6 1PX 0.32132 0.14071 -0.16113 -0.22099 -0.29785 7 1PY -0.18881 -0.10391 0.03939 -0.33065 0.01711 8 1PZ -0.03518 0.02580 0.15457 -0.04164 0.04507 9 3 C 1S 0.03059 -0.20399 0.12595 -0.02741 0.06128 10 1PX 0.01793 0.12297 0.03411 0.40129 0.02378 11 1PY -0.34721 0.17807 -0.07064 0.04346 0.46607 12 1PZ -0.03086 0.10281 0.16514 -0.07983 0.03251 13 4 C 1S 0.01651 0.15891 -0.09263 0.00266 0.04645 14 1PX -0.23752 -0.13178 0.17406 -0.27977 0.16795 15 1PY -0.14441 0.01446 0.12969 0.28220 -0.01802 16 1PZ 0.01266 0.31008 0.38960 -0.05209 -0.11694 17 5 C 1S 0.01653 -0.15892 0.09263 0.00266 -0.04639 18 1PX -0.23722 0.13181 -0.17378 -0.28043 -0.16773 19 1PY 0.14496 0.01420 0.13012 -0.28158 -0.01786 20 1PZ -0.01262 0.31006 0.38965 0.05207 -0.11691 21 6 C 1S 0.03057 0.20400 -0.12595 -0.02745 -0.06126 22 1PX 0.01867 -0.12257 -0.03426 0.40119 -0.02286 23 1PY 0.34721 0.17832 -0.07060 -0.04428 0.46608 24 1PZ 0.03086 0.10280 0.16517 0.07984 0.03247 25 7 H 1S 0.26173 -0.21548 0.18697 -0.03742 0.18087 26 8 H 1S 0.26173 0.21546 -0.18702 -0.03743 -0.18073 27 9 H 1S 0.24140 -0.23263 0.10346 -0.05360 -0.31618 28 10 H 1S 0.16300 0.02870 -0.31711 0.07133 -0.01715 29 11 H 1S 0.06585 -0.29260 -0.17944 -0.00801 0.08656 30 12 H 1S 0.24142 0.23261 -0.10349 -0.05357 0.31616 31 13 H 1S 0.16304 -0.02870 0.31714 0.07132 0.01697 32 14 H 1S 0.06588 0.29261 0.17938 -0.00803 -0.08661 11 12 13 14 15 O O O O O Eigenvalues -- -0.48650 -0.46494 -0.42931 -0.41363 -0.41197 1 1 C 1S 0.06572 -0.00477 0.03306 0.01168 -0.01103 2 1PX -0.23797 -0.01022 0.29565 -0.02777 -0.07438 3 1PY -0.27268 0.14384 -0.01476 -0.32688 -0.06616 4 1PZ -0.05039 -0.08868 0.02111 -0.06124 0.54139 5 2 C 1S 0.06574 -0.00479 -0.03306 0.01170 0.01104 6 1PX -0.23761 -0.01063 -0.29567 -0.02693 0.07424 7 1PY 0.27320 -0.14381 -0.01401 0.32692 -0.06647 8 1PZ 0.05040 0.08862 0.02110 0.06147 0.54128 9 3 C 1S -0.01136 -0.02653 -0.02610 -0.00308 -0.02370 10 1PX 0.09256 0.09922 0.36436 0.05628 0.03234 11 1PY -0.03128 0.03973 -0.08630 -0.30999 -0.05748 12 1PZ 0.00172 0.22103 -0.07314 0.00301 0.37210 13 4 C 1S -0.08626 -0.00609 -0.01224 -0.00236 -0.01456 14 1PX -0.30883 0.02492 -0.38976 -0.05495 -0.04421 15 1PY -0.36715 -0.09191 0.03041 0.38129 -0.04403 16 1PZ 0.04470 0.48280 0.01752 0.11147 -0.15239 17 5 C 1S -0.08630 -0.00605 0.01225 -0.00236 0.01455 18 1PX -0.30808 0.02518 0.38984 -0.05592 0.04413 19 1PY 0.36781 0.09187 0.02935 -0.38119 -0.04395 20 1PZ -0.04485 -0.48274 0.01759 -0.11150 -0.15245 21 6 C 1S -0.01140 -0.02655 0.02612 -0.00307 0.02369 22 1PX 0.09259 0.09904 -0.36456 0.05706 -0.03249 23 1PY 0.03137 -0.03999 -0.08540 0.30987 -0.05752 24 1PZ -0.00174 -0.22107 -0.07307 -0.00285 0.37220 25 7 H 1S -0.22437 0.02980 0.24247 -0.14813 -0.02721 26 8 H 1S -0.22451 0.02972 -0.24250 -0.14804 0.02728 27 9 H 1S 0.01819 -0.07110 0.05376 0.27223 0.00075 28 10 H 1S 0.23883 -0.17561 0.20879 -0.16662 0.10626 29 11 H 1S 0.07105 0.36246 -0.07766 0.06750 0.11895 30 12 H 1S 0.01839 -0.07114 -0.05365 0.27226 -0.00086 31 13 H 1S 0.23879 -0.17558 -0.20883 -0.16657 -0.10622 32 14 H 1S 0.07099 0.36249 0.07762 0.06742 -0.11889 16 17 18 19 20 O V V V V Eigenvalues -- -0.32408 0.02134 0.07995 0.14676 0.15497 1 1 C 1S -0.00151 0.00102 0.00033 -0.04304 0.01227 2 1PX 0.03028 0.04203 -0.05682 -0.01164 0.11579 3 1PY 0.04730 0.04433 -0.05930 0.20460 -0.01882 4 1PZ -0.41930 -0.41476 0.54860 0.00405 0.02005 5 2 C 1S -0.00150 -0.00102 0.00031 0.04303 0.01230 6 1PX 0.03019 -0.04195 -0.05669 0.01211 0.11579 7 1PY -0.04740 0.04445 0.05942 0.20459 0.01861 8 1PZ 0.41943 -0.41488 -0.54851 0.00406 -0.02003 9 3 C 1S 0.01009 0.00166 -0.00830 0.08864 -0.18849 10 1PX 0.04680 0.06765 0.02715 -0.11911 0.39902 11 1PY -0.04311 -0.05687 -0.04888 0.16494 -0.15552 12 1PZ 0.50400 0.54974 0.42505 0.07041 -0.04841 13 4 C 1S 0.01281 -0.02395 0.00916 0.11211 0.13857 14 1PX -0.01430 -0.00087 -0.00344 -0.12428 0.41364 15 1PY 0.04026 -0.04859 0.01997 0.57437 -0.12611 16 1PZ -0.16653 -0.01312 -0.00301 -0.07669 -0.07864 17 5 C 1S 0.01281 0.02395 0.00915 -0.11211 0.13875 18 1PX -0.01437 0.00077 -0.00350 0.12562 0.41410 19 1PY -0.04023 -0.04859 -0.01994 0.57409 0.12503 20 1PZ 0.16650 -0.01312 0.00301 -0.07675 0.07879 21 6 C 1S 0.01011 -0.00167 -0.00830 -0.08865 -0.18858 22 1PX 0.04688 -0.06777 0.02726 0.11952 0.39951 23 1PY 0.04296 -0.05668 0.04881 0.16469 0.15469 24 1PZ -0.50391 0.54966 -0.42517 0.07042 0.04839 25 7 H 1S -0.01078 0.01360 0.01820 -0.07496 -0.16279 26 8 H 1S -0.01079 -0.01360 0.01822 0.07493 -0.16273 27 9 H 1S -0.00310 -0.00761 0.00705 0.15724 0.00691 28 10 H 1S 0.08613 0.05959 0.04042 0.08592 0.14287 29 11 H 1S -0.15999 0.08549 -0.07692 -0.01986 0.07009 30 12 H 1S -0.00311 0.00761 0.00705 -0.15724 0.00695 31 13 H 1S 0.08609 -0.05957 0.04042 -0.08586 0.14285 32 14 H 1S -0.16001 -0.08551 -0.07690 0.01984 0.07000 21 22 23 24 25 V V V V V Eigenvalues -- 0.17006 0.18074 0.20113 0.21096 0.21259 1 1 C 1S -0.18600 -0.15583 0.06277 -0.16900 -0.05066 2 1PX 0.05184 -0.11332 -0.06038 0.32098 -0.29291 3 1PY 0.35288 0.42411 -0.02562 -0.10228 -0.00528 4 1PZ 0.05421 0.03668 0.01403 0.01545 -0.05742 5 2 C 1S 0.18601 0.15585 -0.06299 -0.16951 -0.05034 6 1PX -0.05118 0.11427 0.06049 0.32134 -0.29306 7 1PY 0.35298 0.42387 -0.02562 0.10184 0.00585 8 1PZ 0.05422 0.03668 0.01406 -0.01544 0.05741 9 3 C 1S 0.10634 -0.13952 -0.01505 0.23585 -0.28148 10 1PX -0.18780 0.33422 0.09142 0.13883 -0.06972 11 1PY 0.14827 0.02642 0.02002 0.30038 0.07669 12 1PZ 0.00219 -0.02521 -0.07178 -0.00344 -0.01951 13 4 C 1S -0.25649 0.10117 0.04441 -0.14665 -0.05490 14 1PX -0.26932 0.26712 0.21462 0.00326 0.16344 15 1PY -0.24300 -0.10190 0.07805 0.12463 0.05911 16 1PZ 0.20698 -0.11175 0.38285 0.21885 0.18963 17 5 C 1S 0.25640 -0.10111 -0.04475 -0.14621 -0.05482 18 1PX 0.26859 -0.26724 -0.21430 0.00320 0.16332 19 1PY -0.24365 -0.10128 0.07827 -0.12482 -0.05951 20 1PZ 0.20699 -0.11173 0.38245 -0.21936 -0.18990 21 6 C 1S -0.10628 0.13949 0.01523 0.23530 -0.28127 22 1PX 0.18790 -0.33405 -0.09134 0.13794 -0.06966 23 1PY 0.14780 0.02723 0.01990 -0.30059 -0.07665 24 1PZ 0.00214 -0.02520 -0.07175 0.00352 0.01955 25 7 H 1S -0.08287 0.04905 0.01352 -0.10742 0.29859 26 8 H 1S 0.08297 -0.04909 -0.01343 -0.10701 0.29844 27 9 H 1S 0.06662 0.17834 0.02606 0.10531 0.27670 28 10 H 1S 0.00349 0.00047 0.37039 0.27327 0.26638 29 11 H 1S 0.12354 -0.10267 0.37291 -0.10157 -0.11022 30 12 H 1S -0.06662 -0.17839 -0.02589 0.10564 0.27664 31 13 H 1S -0.00356 -0.00044 -0.36974 0.27347 0.26653 32 14 H 1S -0.12354 0.10267 -0.37301 -0.10080 -0.10989 26 27 28 29 30 V V V V V Eigenvalues -- 0.22116 0.22420 0.22949 0.23261 0.23620 1 1 C 1S -0.37791 -0.15468 0.11171 -0.27851 -0.00647 2 1PX 0.07985 0.01378 0.09925 -0.12246 -0.15809 3 1PY -0.13407 -0.08563 0.10549 0.07845 0.15224 4 1PZ -0.01043 0.01382 0.01876 -0.00101 0.00737 5 2 C 1S 0.37807 -0.15448 0.11123 0.27868 0.00609 6 1PX -0.07935 0.01395 0.09903 0.12276 0.15824 7 1PY -0.13405 0.08550 -0.10555 0.07804 0.15219 8 1PZ -0.01054 -0.01382 -0.01875 -0.00107 0.00745 9 3 C 1S -0.30284 -0.04320 -0.20076 0.13997 0.21844 10 1PX -0.20344 0.09269 0.01939 -0.11737 0.13138 11 1PY -0.04684 0.24739 0.23564 -0.24976 -0.15993 12 1PZ 0.01203 0.06657 0.01303 -0.01603 -0.02862 13 4 C 1S 0.18564 -0.14408 0.23996 -0.19664 0.32630 14 1PX -0.03062 -0.02015 -0.12260 0.10613 -0.17954 15 1PY 0.01217 -0.02669 -0.14504 0.11462 0.01911 16 1PZ 0.03942 -0.35388 0.05641 -0.02133 0.04373 17 5 C 1S -0.18563 -0.14455 0.23998 0.19656 -0.32595 18 1PX 0.03054 -0.01995 -0.12232 -0.10595 0.17956 19 1PY 0.01196 0.02674 0.14528 0.11489 0.01885 20 1PZ 0.03879 0.35396 -0.05629 -0.02105 0.04341 21 6 C 1S 0.30315 -0.04292 -0.20097 -0.14009 -0.21832 22 1PX 0.20340 0.09217 0.01858 0.11673 -0.13143 23 1PY -0.04772 -0.24753 -0.23556 -0.25023 -0.15953 24 1PZ 0.01207 -0.06655 -0.01306 -0.01610 -0.02853 25 7 H 1S 0.28597 0.13076 -0.20149 0.26075 0.06353 26 8 H 1S -0.28681 0.13058 -0.20108 -0.26102 -0.06302 27 9 H 1S 0.18387 0.25440 0.34845 -0.30885 -0.26639 28 10 H 1S -0.12794 -0.10978 -0.24878 0.22147 -0.27143 29 11 H 1S 0.16662 0.38930 -0.22169 -0.17023 0.26622 30 12 H 1S -0.18371 0.25413 0.34850 0.30912 0.26622 31 13 H 1S 0.12827 -0.10941 -0.24893 -0.22165 0.27136 32 14 H 1S -0.16720 0.38890 -0.22180 0.17051 -0.26670 31 32 V V Eigenvalues -- 0.24156 0.24175 1 1 C 1S -0.06270 -0.30233 2 1PX 0.43967 -0.05132 3 1PY 0.15187 -0.22756 4 1PZ 0.04808 -0.03551 5 2 C 1S 0.06718 -0.30098 6 1PX -0.43843 -0.05761 7 1PY 0.14942 0.22969 8 1PZ 0.04754 0.03623 9 3 C 1S -0.13402 0.12146 10 1PX -0.07347 0.26083 11 1PY -0.30234 -0.01299 12 1PZ -0.02384 -0.03586 13 4 C 1S 0.09274 0.23943 14 1PX 0.11265 -0.07202 15 1PY 0.04945 -0.13393 16 1PZ -0.00144 0.04936 17 5 C 1S -0.09639 0.23847 18 1PX -0.11145 -0.07370 19 1PY 0.04765 0.13488 20 1PZ -0.00066 -0.04936 21 6 C 1S 0.13228 0.12386 22 1PX 0.06891 0.26229 23 1PY -0.30269 0.00792 24 1PZ -0.02436 0.03553 25 7 H 1S -0.33908 0.31853 26 8 H 1S 0.33422 0.32337 27 9 H 1S -0.15584 -0.08330 28 10 H 1S 0.02157 -0.19536 29 11 H 1S 0.03400 -0.19123 30 12 H 1S 0.15704 -0.08125 31 13 H 1S -0.01860 -0.19615 32 14 H 1S -0.03106 -0.19142 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10377 2 1PX 0.06275 1.04225 3 1PY 0.02531 0.03094 0.99230 4 1PZ 0.00586 0.00722 -0.00241 1.02860 5 2 C 1S 0.26154 -0.01195 -0.47044 -0.05179 1.10379 6 1PX -0.01094 0.08343 0.00107 0.00477 0.06269 7 1PY 0.47046 -0.00268 -0.66744 -0.10318 -0.02546 8 1PZ 0.05180 -0.00499 -0.10319 0.25530 -0.00586 9 3 C 1S 0.00145 0.00693 0.00457 -0.00218 0.32141 10 1PX -0.00211 0.00876 0.01905 0.00816 0.42666 11 1PY -0.01014 -0.00911 0.01603 0.00565 0.27161 12 1PZ -0.00252 -0.01092 0.00032 -0.00941 -0.00966 13 4 C 1S -0.02508 0.01516 0.01624 -0.01729 0.00014 14 1PX -0.02168 0.00159 0.02821 0.00116 -0.00919 15 1PY -0.00857 0.01955 -0.01553 -0.03512 -0.00281 16 1PZ 0.00871 -0.00558 -0.00468 -0.00234 -0.00258 17 5 C 1S 0.00015 0.01143 0.00314 0.00679 -0.02508 18 1PX -0.00918 0.02710 -0.01494 0.01041 -0.02166 19 1PY 0.00283 0.01782 0.00774 -0.00042 0.00862 20 1PZ 0.00258 0.00971 0.00801 -0.06771 -0.00871 21 6 C 1S 0.32143 -0.44483 0.25196 -0.00864 0.00145 22 1PX 0.42607 -0.40186 0.33546 -0.09351 -0.00209 23 1PY -0.27256 0.33609 -0.06155 -0.08001 0.01015 24 1PZ 0.00970 -0.09489 -0.07965 0.93354 0.00252 25 7 H 1S 0.57197 0.70763 0.35353 0.10579 -0.01845 26 8 H 1S -0.01845 0.00238 0.02391 -0.00361 0.57197 27 9 H 1S 0.04852 -0.00227 -0.07671 -0.01201 -0.01903 28 10 H 1S 0.00739 -0.00415 -0.00363 0.00820 0.03141 29 11 H 1S 0.01126 -0.02340 -0.00246 0.10674 0.00326 30 12 H 1S -0.01902 0.01909 -0.00718 0.00101 0.04853 31 13 H 1S 0.03141 -0.02961 0.02998 -0.06738 0.00739 32 14 H 1S 0.00326 -0.00082 -0.00249 0.00506 0.01126 6 7 8 9 10 6 1PX 1.04209 7 1PY -0.03106 0.99242 8 1PZ -0.00723 -0.00240 1.02860 9 3 C 1S -0.44537 -0.25098 0.00861 1.11357 10 1PX -0.40336 -0.33473 0.09331 -0.01203 0.97400 11 1PY -0.33535 -0.06010 -0.08028 -0.06104 0.00710 12 1PZ 0.09469 -0.07991 0.93353 -0.00694 -0.00201 13 4 C 1S 0.01143 -0.00316 -0.00679 0.23052 -0.37038 14 1PX 0.02710 0.01490 -0.01041 0.43357 -0.53422 15 1PY -0.01786 0.00774 -0.00039 -0.19661 0.29371 16 1PZ -0.00969 0.00804 -0.06771 -0.08576 0.13153 17 5 C 1S 0.01513 -0.01627 0.01729 0.00131 -0.00096 18 1PX 0.00148 -0.02825 -0.00124 -0.00704 0.01102 19 1PY -0.01959 -0.01543 -0.03512 0.00398 -0.01419 20 1PZ 0.00558 -0.00469 -0.00234 0.00649 -0.00097 21 6 C 1S 0.00692 -0.00457 0.00218 -0.02368 0.00796 22 1PX 0.00874 -0.01903 -0.00815 0.00800 -0.01993 23 1PY 0.00913 0.01605 0.00567 0.01733 -0.00258 24 1PZ 0.01093 0.00029 -0.00942 -0.00530 -0.04125 25 7 H 1S 0.00233 -0.02391 0.00360 0.03725 0.04276 26 8 H 1S 0.70685 -0.35507 -0.10582 -0.01908 -0.01108 27 9 H 1S 0.01912 0.00715 -0.00101 0.57191 -0.02481 28 10 H 1S -0.02968 -0.02993 0.06740 -0.00634 -0.00293 29 11 H 1S -0.00082 0.00249 -0.00505 0.00300 -0.00931 30 12 H 1S -0.00211 0.07673 0.01201 0.00971 -0.00353 31 13 H 1S -0.00415 0.00365 -0.00820 0.03494 -0.04240 32 14 H 1S -0.02340 0.00252 -0.10674 0.00148 0.00431 11 12 13 14 15 11 1PY 1.05068 12 1PZ 0.00396 0.99190 13 4 C 1S 0.21379 0.06805 1.08238 14 1PX 0.32606 0.11325 -0.04221 1.03805 15 1PY -0.06940 -0.04180 -0.01949 0.03327 1.00222 16 1PZ -0.07637 0.12749 0.01423 0.01904 0.02130 17 5 C 1S -0.00603 -0.00307 0.20053 0.02661 0.42687 18 1PX 0.00877 -0.01310 0.02566 0.08719 0.02118 19 1PY 0.01578 0.01472 -0.42693 -0.02292 -0.69735 20 1PZ -0.00453 0.02139 0.10608 0.00220 0.19352 21 6 C 1S -0.01735 0.00531 0.00131 -0.00705 -0.00397 22 1PX 0.00264 0.04130 -0.00095 0.01103 0.01420 23 1PY 0.00855 0.02036 0.00604 -0.00876 0.01577 24 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0.01300 28 10 H 1S -0.45514 -0.00992 -0.00837 0.00797 0.00167 29 11 H 1S 0.01223 0.49992 -0.17966 0.07010 -0.81973 30 12 H 1S -0.01300 -0.02163 -0.02836 -0.00999 -0.01048 31 13 H 1S -0.00166 0.51053 -0.59254 0.38523 0.45509 32 14 H 1S 0.81970 0.00095 0.00278 0.00220 -0.01224 21 22 23 24 25 21 6 C 1S 1.11355 22 1PX -0.01191 0.97399 23 1PY 0.06107 -0.00694 1.05072 24 1PZ 0.00692 0.00201 0.00395 0.99190 25 7 H 1S -0.01907 -0.01103 0.01485 -0.00121 0.85856 26 8 H 1S 0.03725 0.04270 -0.02855 0.02031 -0.01068 27 9 H 1S 0.00971 -0.00354 -0.00513 0.00413 -0.01298 28 10 H 1S 0.03495 -0.04245 -0.02375 -0.02769 0.00616 29 11 H 1S 0.00148 0.00432 0.00589 -0.04357 -0.00184 30 12 H 1S 0.57189 -0.02308 0.79463 0.08104 -0.01486 31 13 H 1S -0.00634 -0.00293 0.00275 0.02992 -0.00877 32 14 H 1S 0.00300 -0.00933 -0.00551 0.02858 0.00479 26 27 28 29 30 26 8 H 1S 0.85856 27 9 H 1S -0.01485 0.86606 28 10 H 1S -0.00877 -0.01091 0.86504 29 11 H 1S 0.00479 0.00134 -0.02183 0.85620 30 12 H 1S -0.01298 0.01146 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0.00000 0.00000 1.03790 19 1PY 0.00000 0.00000 0.00000 1.00236 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.13444 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.11355 22 1PX 0.00000 0.97399 23 1PY 0.00000 0.00000 1.05072 24 1PZ 0.00000 0.00000 0.00000 0.99190 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.85856 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.85856 27 9 H 1S 0.00000 0.86606 28 10 H 1S 0.00000 0.00000 0.86504 29 11 H 1S 0.00000 0.00000 0.00000 0.85620 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86605 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 31 13 H 1S 0.86504 32 14 H 1S 0.00000 0.85620 Gross orbital populations: 1 1 1 C 1S 1.10377 2 1PX 1.04225 3 1PY 0.99230 4 1PZ 1.02860 5 2 C 1S 1.10379 6 1PX 1.04209 7 1PY 0.99242 8 1PZ 1.02860 9 3 C 1S 1.11357 10 1PX 0.97400 11 1PY 1.05068 12 1PZ 0.99190 13 4 C 1S 1.08238 14 1PX 1.03805 15 1PY 1.00222 16 1PZ 1.13445 17 5 C 1S 1.08238 18 1PX 1.03790 19 1PY 1.00236 20 1PZ 1.13444 21 6 C 1S 1.11355 22 1PX 0.97399 23 1PY 1.05072 24 1PZ 0.99190 25 7 H 1S 0.85856 26 8 H 1S 0.85856 27 9 H 1S 0.86606 28 10 H 1S 0.86504 29 11 H 1S 0.85620 30 12 H 1S 0.86605 31 13 H 1S 0.86504 32 14 H 1S 0.85620 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166911 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.166898 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.130153 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.257090 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.257072 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.130162 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.858558 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858560 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.866056 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865039 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.856201 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866055 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 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.865044 0.000000 14 H 0.000000 0.856203 Mulliken charges: 1 1 C -0.166911 2 C -0.166898 3 C -0.130153 4 C -0.257090 5 C -0.257072 6 C -0.130162 7 H 0.141442 8 H 0.141440 9 H 0.133944 10 H 0.134961 11 H 0.143799 12 H 0.133945 13 H 0.134956 14 H 0.143797 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025469 2 C -0.025457 3 C 0.003791 4 C 0.021668 5 C 0.021684 6 C 0.003784 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7501 Y= 0.0008 Z= -0.0002 Tot= 0.7501 N-N= 1.329105794030D+02 E-N=-2.262860788290D+02 KE=-1.967713412698D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.075142 -1.083058 2 O -0.950896 -0.960637 3 O -0.947145 -0.948082 4 O -0.796311 -0.790552 5 O -0.758336 -0.750698 6 O -0.632437 -0.618343 7 O -0.606646 -0.625504 8 O -0.556750 -0.567585 9 O -0.531730 -0.461640 10 O -0.512107 -0.499105 11 O -0.486495 -0.475863 12 O -0.464942 -0.475954 13 O -0.429310 -0.414611 14 O -0.413626 -0.410159 15 O -0.411969 -0.412561 16 O -0.324085 -0.344214 17 V 0.021337 -0.265263 18 V 0.079948 -0.225132 19 V 0.146764 -0.177301 20 V 0.154973 -0.185518 21 V 0.170059 -0.185003 22 V 0.180736 -0.164219 23 V 0.201134 -0.229346 24 V 0.210965 -0.180530 25 V 0.212588 -0.223123 26 V 0.221164 -0.228070 27 V 0.224195 -0.209827 28 V 0.229489 -0.228348 29 V 0.232614 -0.219031 30 V 0.236204 -0.211526 31 V 0.241560 -0.159646 32 V 0.241747 -0.195338 Total kinetic energy from orbitals=-1.967713412698D+01 1|1| IMPERIAL COLLEGE-CHWS-268|FOpt|RPM6|ZDO|C6H8|MW4015|19-Nov-2017|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gf print||Title Card Required||0,1|C,-2.1321708924,-0.5495648653,-0.09909 34551|C,-0.6856406684,-0.5468470843,0.130805144|C,0.006335105,0.603321 7999,0.1179191591|C,-0.6527146029,1.923041174,-0.164044488|C,-2.164372 0311,1.9269825322,0.132887352|C,-2.8237804752,0.6006646807,-0.11539015 45|H,-2.6052856009,-1.5159042297,-0.2550486043|H,-0.2128277337,-1.5090 713199,0.3113292834|H,1.0805503397,0.6385041308,0.2794231617|H,-0.1619 039447,2.7298597787,0.4141553152|H,-2.3339594941,2.2002306027,1.197608 6076|H,-3.8979897698,0.6319667568,-0.2776960464|H,-2.6550187204,2.7188 766771,-0.465582788|H,-0.4829475212,2.1691874462,-1.2353015166||Versio n=EM64W-G09RevD.01|State=1-A|HF=0.0310462|RMSD=8.709e-009|RMSF=3.338e- 005|Dipole=0.0000511,0.2950905,-0.003688|PG=C01 [X(C6H8)]||@ THERE ARE TWO THINGS THAT EVERYBODY THINKS THEY CAN DO BETTER THAN ANYONE ELSE - PUNCH THE FIRE, AND EDIT A DAILY PAPER. -- UNCLE ESEK, "CENTURY MAGAZINE", 1885 Job cpu time: 0 days 0 hours 0 minutes 42.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 19 16:16:32 2017. 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:\y3com\exercise (2)\cyclohexadienepm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.1321708924,-0.5495648653,-0.0990934551 C,0,-0.6856406684,-0.5468470843,0.130805144 C,0,0.006335105,0.6033217999,0.1179191591 C,0,-0.6527146029,1.923041174,-0.164044488 C,0,-2.1643720311,1.9269825322,0.132887352 C,0,-2.8237804752,0.6006646807,-0.1153901545 H,0,-2.6052856009,-1.5159042297,-0.2550486043 H,0,-0.2128277337,-1.5090713199,0.3113292834 H,0,1.0805503397,0.6385041308,0.2794231617 H,0,-0.1619039447,2.7298597787,0.4141553152 H,0,-2.3339594941,2.2002306027,1.1976086076 H,0,-3.8979897698,0.6319667568,-0.2776960464 H,0,-2.6550187204,2.7188766771,-0.465582788 H,0,-0.4829475212,2.1691874462,-1.2353015166 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4647 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3422 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0872 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3423 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0872 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5018 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0869 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.5405 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.1073 calculate D2E/DX2 analytically ! ! R10 R(4,14) 1.1122 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.5019 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.1122 calculate D2E/DX2 analytically ! ! R13 R(5,13) 1.1072 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.0869 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.61 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 116.997 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 122.3928 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.61 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 116.9953 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 122.3946 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.9056 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 122.399 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 115.6694 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 113.3696 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 110.3483 calculate D2E/DX2 analytically ! ! A12 A(3,4,14) 107.9585 calculate D2E/DX2 analytically ! ! A13 A(5,4,10) 109.4157 calculate D2E/DX2 analytically ! ! A14 A(5,4,14) 109.564 calculate D2E/DX2 analytically ! ! A15 A(10,4,14) 105.9039 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 113.3723 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 109.5577 calculate D2E/DX2 analytically ! ! A18 A(4,5,13) 109.4184 calculate D2E/DX2 analytically ! ! A19 A(6,5,11) 107.9548 calculate D2E/DX2 analytically ! ! A20 A(6,5,13) 110.3459 calculate D2E/DX2 analytically ! ! A21 A(11,5,13) 105.911 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 121.9071 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 122.3957 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 115.6712 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -10.6196 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 169.242 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 169.2482 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -10.8902 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.5816 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.649 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 178.5578 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 0.4904 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -1.5871 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) -179.652 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 178.5589 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,9) 0.494 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 23.4101 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,10) 146.5364 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,14) -98.1586 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,5) -158.4026 calculate D2E/DX2 analytically ! ! D17 D(9,3,4,10) -35.2764 calculate D2E/DX2 analytically ! ! D18 D(9,3,4,14) 80.0287 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) -32.6266 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,11) 88.0313 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,13) -156.2655 calculate D2E/DX2 analytically ! ! D22 D(10,4,5,6) -156.2646 calculate D2E/DX2 analytically ! ! D23 D(10,4,5,11) -35.6067 calculate D2E/DX2 analytically ! ! D24 D(10,4,5,13) 80.0965 calculate D2E/DX2 analytically ! ! D25 D(14,4,5,6) 88.0387 calculate D2E/DX2 analytically ! ! D26 D(14,4,5,11) -151.3034 calculate D2E/DX2 analytically ! ! D27 D(14,4,5,13) -35.6003 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,1) 23.4059 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,12) -158.4046 calculate D2E/DX2 analytically ! ! D30 D(11,5,6,1) -98.154 calculate D2E/DX2 analytically ! ! D31 D(11,5,6,12) 80.0355 calculate D2E/DX2 analytically ! ! D32 D(13,5,6,1) 146.5358 calculate D2E/DX2 analytically ! ! D33 D(13,5,6,12) -35.2747 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 -2.132171 -0.549565 -0.099093 2 6 0 -0.685641 -0.546847 0.130805 3 6 0 0.006335 0.603322 0.117919 4 6 0 -0.652715 1.923041 -0.164044 5 6 0 -2.164372 1.926983 0.132887 6 6 0 -2.823780 0.600665 -0.115390 7 1 0 -2.605286 -1.515904 -0.255049 8 1 0 -0.212828 -1.509071 0.311329 9 1 0 1.080550 0.638504 0.279423 10 1 0 -0.161904 2.729860 0.414155 11 1 0 -2.333959 2.200231 1.197609 12 1 0 -3.897990 0.631967 -0.277696 13 1 0 -2.655019 2.718877 -0.465583 14 1 0 -0.482948 2.169187 -1.235302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464688 0.000000 3 C 2.439149 1.342343 0.000000 4 C 2.882150 2.487643 1.501835 0.000000 5 C 2.487597 2.882097 2.542493 1.540549 0.000000 6 C 1.342243 2.439065 2.839717 2.542553 1.501859 7 H 1.087185 2.184718 3.383901 3.955649 3.492616 8 H 2.184715 1.087206 2.132521 3.492689 3.955608 9 H 3.446210 2.132270 1.086858 2.202477 3.494449 10 H 3.860052 3.330375 2.153654 1.107324 2.175684 11 H 3.046889 3.376605 3.031967 2.181173 1.112230 12 H 2.132143 3.446108 3.924422 3.494510 2.202516 13 H 3.330224 3.859933 3.449471 2.175661 1.107247 14 H 3.376762 3.046995 2.126626 1.112205 2.181236 6 7 8 9 10 6 C 0.000000 7 H 2.132395 0.000000 8 H 3.383807 2.458594 0.000000 9 H 3.924425 4.302618 2.507175 0.000000 10 H 3.449562 4.944134 4.240484 2.436312 0.000000 11 H 2.126617 3.999186 4.363899 3.865350 2.368994 12 H 1.086853 2.506980 4.302489 5.009619 4.340294 13 H 2.153587 4.240303 4.944030 4.340214 2.643800 14 H 3.032155 4.364071 3.999327 2.661185 1.771477 11 12 13 14 11 H 0.000000 12 H 2.661234 0.000000 13 H 1.771519 2.436282 0.000000 14 H 3.057165 3.865562 2.369075 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.272037 0.726562 0.080272 2 6 0 1.270453 -0.729304 -0.080240 3 6 0 0.119364 -1.419157 -0.048906 4 6 0 -1.203008 -0.746560 0.184447 5 6 0 -1.201334 0.749175 -0.184425 6 6 0 0.122543 1.418874 0.048880 7 1 0 2.236905 1.205991 0.225698 8 1 0 2.234304 -1.210804 -0.225721 9 1 0 0.084910 -2.499843 -0.159315 10 1 0 -2.003045 -1.263951 -0.379835 11 1 0 -1.460873 0.867835 -1.259420 12 1 0 0.090508 2.499634 0.159245 13 1 0 -2.000138 1.268364 0.379802 14 1 0 -1.462904 -0.864765 1.259380 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0832839 5.0086867 2.6462309 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.403801253159 1.373002930579 0.151691585177 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.400808541675 -1.378183886007 -0.151631458467 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 0.225566020492 -2.681818044656 -0.092419215323 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -2.273356199275 -1.410794798710 0.348554068823 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 C5 Shell 5 SP 6 bf 17 - 20 -2.270192320710 1.415734708835 -0.348512226157 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 C6 Shell 6 SP 6 bf 21 - 24 0.231573391705 2.681284086855 0.092369265478 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 4.227137459294 2.278992628110 0.426507760668 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 4.222223037631 -2.288088647812 -0.426549989543 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 0.160457040305 -4.724018873751 -0.301061567336 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -3.785206273049 -2.388522154777 -0.717784631693 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 H11 Shell 11 S 6 bf 29 - 29 -2.760650509060 1.639969793907 -2.379958944874 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 H12 Shell 12 S 6 bf 30 - 30 0.171036015718 4.723624232798 0.300929638140 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 31 - 31 -3.779712440786 2.396861490385 0.717721385621 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 -2.764488452331 -1.634168450229 2.379884231824 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 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9105794030 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\cyclohexadienepm6.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=893396. 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) = 0.310462281491E-01 A.U. after 2 cycles NFock= 1 Conv=0.88D-09 -V/T= 1.0016 Range of M.O.s used for correlation: 1 32 NBasis= 32 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 32 NOA= 16 NOB= 16 NVA= 16 NVB= 16 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=876893. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 45 RMS=2.98D-01 Max=3.19D+00 NDo= 45 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=4.16D-02 Max=2.12D-01 NDo= 45 LinEq1: Iter= 2 NonCon= 45 RMS=8.19D-03 Max=4.85D-02 NDo= 45 LinEq1: Iter= 3 NonCon= 45 RMS=1.03D-03 Max=6.81D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 45 RMS=8.36D-05 Max=4.05D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 45 RMS=1.32D-05 Max=6.01D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 45 RMS=1.68D-06 Max=6.22D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 27 RMS=2.20D-07 Max=1.12D-06 NDo= 45 LinEq1: Iter= 8 NonCon= 2 RMS=2.93D-08 Max=1.67D-07 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=4.73D-09 Max=2.81D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 45.27 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) Virtual (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 -- -1.07514 -0.95090 -0.94715 -0.79631 -0.75834 Alpha occ. eigenvalues -- -0.63244 -0.60665 -0.55675 -0.53173 -0.51211 Alpha occ. eigenvalues -- -0.48650 -0.46494 -0.42931 -0.41363 -0.41197 Alpha occ. eigenvalues -- -0.32408 Alpha virt. eigenvalues -- 0.02134 0.07995 0.14676 0.15497 0.17006 Alpha virt. eigenvalues -- 0.18074 0.20113 0.21096 0.21259 0.22116 Alpha virt. eigenvalues -- 0.22420 0.22949 0.23261 0.23620 0.24156 Alpha virt. eigenvalues -- 0.24175 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07514 -0.95090 -0.94715 -0.79631 -0.75834 1 1 C 1S 0.34939 0.41191 -0.26721 -0.27998 -0.21042 2 1PX -0.12165 0.01878 0.11005 -0.00467 -0.23612 3 1PY -0.04453 -0.07057 -0.18310 -0.17514 0.24230 4 1PZ -0.01265 -0.00807 -0.00246 -0.02981 0.01010 5 2 C 1S 0.34931 0.40994 0.27028 0.28011 -0.21034 6 1PX -0.12151 0.01974 -0.11031 0.00433 -0.23664 7 1PY 0.04485 0.07187 -0.18230 -0.17505 -0.24183 8 1PZ 0.01264 0.00809 -0.00240 -0.02981 -0.01011 9 3 C 1S 0.36466 0.06900 0.47045 0.02799 0.36309 10 1PX 0.00580 0.23036 0.03463 0.31094 -0.01537 11 1PY 0.12123 0.02896 0.00395 0.01189 -0.14838 12 1PZ 0.01143 -0.01590 0.00724 -0.04989 -0.01072 13 4 C 1S 0.37217 -0.39317 0.22840 -0.36237 -0.14260 14 1PX 0.08406 0.07767 0.08301 0.03408 0.18501 15 1PY 0.05417 -0.07220 -0.14068 0.19053 -0.16097 16 1PZ -0.02383 0.01453 -0.00007 -0.05614 -0.00515 17 5 C 1S 0.37221 -0.39155 -0.23114 0.36238 -0.14251 18 1PX 0.08396 0.07844 -0.08272 -0.03366 0.18534 19 1PY -0.05434 0.07302 -0.13999 0.19057 0.16060 20 1PZ 0.02383 -0.01452 -0.00016 -0.05613 0.00512 21 6 C 1S 0.36477 0.07241 -0.46987 -0.02806 0.36305 22 1PX 0.00557 0.23059 -0.03297 -0.31090 -0.01513 23 1PY -0.12125 -0.02951 0.00377 0.01251 0.14842 24 1PZ -0.01142 0.01586 0.00734 -0.04989 0.01070 25 7 H 1S 0.10396 0.18210 -0.11401 -0.17471 -0.15799 26 8 H 1S 0.10393 0.18125 0.11536 0.17476 -0.15794 27 9 H 1S 0.11483 0.01454 0.21449 0.00139 0.25552 28 10 H 1S 0.13627 -0.19341 0.10651 -0.21092 -0.09713 29 11 H 1S 0.14655 -0.17392 -0.10065 0.20728 -0.08255 30 12 H 1S 0.11487 0.01609 -0.21436 -0.00146 0.25550 31 13 H 1S 0.13629 -0.19268 -0.10789 0.21094 -0.09708 32 14 H 1S 0.14653 -0.17463 0.09943 -0.20730 -0.08261 6 7 8 9 10 O O O O O Eigenvalues -- -0.63244 -0.60665 -0.55675 -0.53173 -0.51211 1 1 C 1S 0.04091 -0.20919 0.11562 -0.00199 -0.03961 2 1PX 0.32176 -0.14100 0.16116 -0.22023 0.29805 3 1PY 0.18811 -0.10360 0.03900 0.33112 0.01659 4 1PZ 0.03518 0.02580 0.15458 0.04163 0.04509 5 2 C 1S 0.04094 0.20920 -0.11561 -0.00196 0.03958 6 1PX 0.32132 0.14071 -0.16113 -0.22099 -0.29785 7 1PY -0.18881 -0.10391 0.03939 -0.33065 0.01711 8 1PZ -0.03518 0.02580 0.15457 -0.04164 0.04507 9 3 C 1S 0.03059 -0.20399 0.12595 -0.02741 0.06128 10 1PX 0.01793 0.12297 0.03411 0.40129 0.02378 11 1PY -0.34721 0.17807 -0.07064 0.04346 0.46607 12 1PZ -0.03086 0.10281 0.16514 -0.07983 0.03251 13 4 C 1S 0.01651 0.15891 -0.09263 0.00266 0.04645 14 1PX -0.23752 -0.13178 0.17406 -0.27977 0.16795 15 1PY -0.14441 0.01446 0.12969 0.28220 -0.01802 16 1PZ 0.01266 0.31008 0.38960 -0.05209 -0.11694 17 5 C 1S 0.01653 -0.15892 0.09263 0.00266 -0.04639 18 1PX -0.23722 0.13181 -0.17378 -0.28043 -0.16773 19 1PY 0.14496 0.01420 0.13012 -0.28158 -0.01786 20 1PZ -0.01262 0.31006 0.38965 0.05207 -0.11691 21 6 C 1S 0.03057 0.20400 -0.12595 -0.02745 -0.06126 22 1PX 0.01867 -0.12257 -0.03426 0.40119 -0.02286 23 1PY 0.34721 0.17832 -0.07060 -0.04428 0.46608 24 1PZ 0.03086 0.10280 0.16517 0.07984 0.03247 25 7 H 1S 0.26173 -0.21548 0.18697 -0.03742 0.18087 26 8 H 1S 0.26173 0.21546 -0.18702 -0.03743 -0.18073 27 9 H 1S 0.24140 -0.23263 0.10346 -0.05360 -0.31618 28 10 H 1S 0.16300 0.02870 -0.31711 0.07133 -0.01715 29 11 H 1S 0.06585 -0.29260 -0.17944 -0.00801 0.08656 30 12 H 1S 0.24142 0.23261 -0.10349 -0.05357 0.31616 31 13 H 1S 0.16304 -0.02870 0.31714 0.07132 0.01697 32 14 H 1S 0.06588 0.29261 0.17938 -0.00803 -0.08661 11 12 13 14 15 O O O O O Eigenvalues -- -0.48650 -0.46494 -0.42931 -0.41363 -0.41197 1 1 C 1S 0.06572 -0.00477 0.03306 0.01168 -0.01103 2 1PX -0.23797 -0.01022 0.29565 -0.02777 -0.07438 3 1PY -0.27268 0.14384 -0.01476 -0.32688 -0.06616 4 1PZ -0.05039 -0.08868 0.02111 -0.06124 0.54139 5 2 C 1S 0.06574 -0.00479 -0.03306 0.01170 0.01104 6 1PX -0.23761 -0.01063 -0.29567 -0.02693 0.07424 7 1PY 0.27320 -0.14381 -0.01401 0.32692 -0.06647 8 1PZ 0.05040 0.08862 0.02110 0.06147 0.54128 9 3 C 1S -0.01136 -0.02653 -0.02610 -0.00308 -0.02370 10 1PX 0.09256 0.09922 0.36436 0.05628 0.03234 11 1PY -0.03128 0.03973 -0.08630 -0.30999 -0.05748 12 1PZ 0.00172 0.22103 -0.07314 0.00301 0.37210 13 4 C 1S -0.08626 -0.00609 -0.01224 -0.00236 -0.01456 14 1PX -0.30883 0.02492 -0.38976 -0.05495 -0.04421 15 1PY -0.36715 -0.09191 0.03041 0.38129 -0.04403 16 1PZ 0.04470 0.48280 0.01752 0.11147 -0.15239 17 5 C 1S -0.08630 -0.00605 0.01225 -0.00236 0.01455 18 1PX -0.30808 0.02518 0.38984 -0.05592 0.04413 19 1PY 0.36781 0.09187 0.02935 -0.38119 -0.04395 20 1PZ -0.04485 -0.48274 0.01759 -0.11150 -0.15245 21 6 C 1S -0.01140 -0.02655 0.02612 -0.00307 0.02369 22 1PX 0.09259 0.09904 -0.36456 0.05706 -0.03249 23 1PY 0.03137 -0.03999 -0.08540 0.30987 -0.05752 24 1PZ -0.00174 -0.22107 -0.07307 -0.00285 0.37220 25 7 H 1S -0.22437 0.02980 0.24247 -0.14813 -0.02721 26 8 H 1S -0.22451 0.02972 -0.24250 -0.14804 0.02728 27 9 H 1S 0.01819 -0.07110 0.05376 0.27223 0.00075 28 10 H 1S 0.23883 -0.17561 0.20879 -0.16662 0.10626 29 11 H 1S 0.07105 0.36246 -0.07766 0.06750 0.11895 30 12 H 1S 0.01839 -0.07114 -0.05365 0.27226 -0.00086 31 13 H 1S 0.23879 -0.17558 -0.20883 -0.16657 -0.10622 32 14 H 1S 0.07099 0.36249 0.07762 0.06742 -0.11889 16 17 18 19 20 O V V V V Eigenvalues -- -0.32408 0.02134 0.07995 0.14676 0.15497 1 1 C 1S -0.00151 0.00102 0.00033 -0.04304 0.01227 2 1PX 0.03028 0.04203 -0.05682 -0.01164 0.11579 3 1PY 0.04730 0.04433 -0.05930 0.20460 -0.01882 4 1PZ -0.41930 -0.41476 0.54860 0.00405 0.02005 5 2 C 1S -0.00150 -0.00102 0.00031 0.04303 0.01230 6 1PX 0.03019 -0.04195 -0.05669 0.01211 0.11579 7 1PY -0.04740 0.04445 0.05942 0.20459 0.01861 8 1PZ 0.41943 -0.41488 -0.54851 0.00406 -0.02003 9 3 C 1S 0.01009 0.00166 -0.00830 0.08864 -0.18849 10 1PX 0.04680 0.06765 0.02715 -0.11911 0.39902 11 1PY -0.04311 -0.05687 -0.04888 0.16494 -0.15552 12 1PZ 0.50400 0.54974 0.42505 0.07041 -0.04841 13 4 C 1S 0.01281 -0.02395 0.00916 0.11211 0.13857 14 1PX -0.01430 -0.00087 -0.00344 -0.12428 0.41364 15 1PY 0.04026 -0.04859 0.01997 0.57437 -0.12611 16 1PZ -0.16653 -0.01312 -0.00301 -0.07669 -0.07864 17 5 C 1S 0.01281 0.02395 0.00915 -0.11211 0.13875 18 1PX -0.01437 0.00077 -0.00350 0.12562 0.41410 19 1PY -0.04023 -0.04859 -0.01994 0.57409 0.12503 20 1PZ 0.16650 -0.01312 0.00301 -0.07675 0.07879 21 6 C 1S 0.01011 -0.00167 -0.00830 -0.08865 -0.18858 22 1PX 0.04688 -0.06777 0.02726 0.11952 0.39951 23 1PY 0.04296 -0.05668 0.04881 0.16469 0.15469 24 1PZ -0.50391 0.54966 -0.42517 0.07042 0.04839 25 7 H 1S -0.01078 0.01360 0.01820 -0.07496 -0.16279 26 8 H 1S -0.01079 -0.01360 0.01822 0.07493 -0.16273 27 9 H 1S -0.00310 -0.00761 0.00705 0.15724 0.00691 28 10 H 1S 0.08613 0.05959 0.04042 0.08592 0.14287 29 11 H 1S -0.15999 0.08549 -0.07692 -0.01986 0.07009 30 12 H 1S -0.00311 0.00761 0.00705 -0.15724 0.00695 31 13 H 1S 0.08609 -0.05957 0.04042 -0.08586 0.14285 32 14 H 1S -0.16001 -0.08551 -0.07690 0.01984 0.07000 21 22 23 24 25 V V V V V Eigenvalues -- 0.17006 0.18074 0.20113 0.21096 0.21259 1 1 C 1S -0.18600 -0.15583 0.06277 -0.16900 -0.05066 2 1PX 0.05184 -0.11332 -0.06038 0.32098 -0.29291 3 1PY 0.35288 0.42411 -0.02562 -0.10228 -0.00528 4 1PZ 0.05421 0.03668 0.01403 0.01545 -0.05742 5 2 C 1S 0.18601 0.15585 -0.06299 -0.16951 -0.05034 6 1PX -0.05118 0.11427 0.06049 0.32134 -0.29306 7 1PY 0.35298 0.42387 -0.02562 0.10184 0.00585 8 1PZ 0.05422 0.03668 0.01406 -0.01544 0.05741 9 3 C 1S 0.10634 -0.13952 -0.01505 0.23585 -0.28148 10 1PX -0.18780 0.33422 0.09142 0.13883 -0.06972 11 1PY 0.14827 0.02642 0.02002 0.30038 0.07669 12 1PZ 0.00219 -0.02521 -0.07178 -0.00344 -0.01951 13 4 C 1S -0.25649 0.10117 0.04441 -0.14665 -0.05490 14 1PX -0.26932 0.26712 0.21462 0.00326 0.16344 15 1PY -0.24300 -0.10190 0.07805 0.12463 0.05911 16 1PZ 0.20698 -0.11175 0.38285 0.21885 0.18963 17 5 C 1S 0.25640 -0.10111 -0.04475 -0.14621 -0.05482 18 1PX 0.26859 -0.26724 -0.21430 0.00320 0.16332 19 1PY -0.24365 -0.10128 0.07827 -0.12482 -0.05951 20 1PZ 0.20699 -0.11173 0.38245 -0.21936 -0.18990 21 6 C 1S -0.10628 0.13949 0.01523 0.23530 -0.28127 22 1PX 0.18790 -0.33405 -0.09134 0.13794 -0.06966 23 1PY 0.14780 0.02723 0.01990 -0.30059 -0.07665 24 1PZ 0.00214 -0.02520 -0.07175 0.00352 0.01955 25 7 H 1S -0.08287 0.04905 0.01352 -0.10742 0.29859 26 8 H 1S 0.08297 -0.04909 -0.01343 -0.10701 0.29844 27 9 H 1S 0.06662 0.17834 0.02606 0.10531 0.27670 28 10 H 1S 0.00349 0.00047 0.37039 0.27327 0.26638 29 11 H 1S 0.12354 -0.10267 0.37291 -0.10157 -0.11022 30 12 H 1S -0.06662 -0.17839 -0.02589 0.10564 0.27664 31 13 H 1S -0.00356 -0.00044 -0.36974 0.27347 0.26653 32 14 H 1S -0.12354 0.10267 -0.37301 -0.10080 -0.10989 26 27 28 29 30 V V V V V Eigenvalues -- 0.22116 0.22420 0.22949 0.23261 0.23620 1 1 C 1S -0.37791 -0.15468 0.11171 -0.27851 -0.00647 2 1PX 0.07985 0.01378 0.09925 -0.12246 -0.15809 3 1PY -0.13407 -0.08563 0.10549 0.07845 0.15224 4 1PZ -0.01043 0.01382 0.01876 -0.00101 0.00737 5 2 C 1S 0.37807 -0.15448 0.11123 0.27868 0.00609 6 1PX -0.07935 0.01395 0.09903 0.12276 0.15824 7 1PY -0.13405 0.08550 -0.10555 0.07804 0.15219 8 1PZ -0.01054 -0.01382 -0.01875 -0.00107 0.00745 9 3 C 1S -0.30284 -0.04320 -0.20076 0.13997 0.21844 10 1PX -0.20344 0.09269 0.01939 -0.11737 0.13138 11 1PY -0.04684 0.24739 0.23564 -0.24976 -0.15993 12 1PZ 0.01203 0.06657 0.01303 -0.01603 -0.02862 13 4 C 1S 0.18564 -0.14408 0.23996 -0.19664 0.32630 14 1PX -0.03062 -0.02015 -0.12260 0.10613 -0.17954 15 1PY 0.01217 -0.02669 -0.14504 0.11462 0.01911 16 1PZ 0.03942 -0.35388 0.05641 -0.02133 0.04373 17 5 C 1S -0.18563 -0.14455 0.23998 0.19656 -0.32595 18 1PX 0.03054 -0.01995 -0.12232 -0.10595 0.17956 19 1PY 0.01196 0.02674 0.14528 0.11489 0.01885 20 1PZ 0.03879 0.35396 -0.05629 -0.02105 0.04341 21 6 C 1S 0.30315 -0.04292 -0.20097 -0.14009 -0.21832 22 1PX 0.20340 0.09217 0.01858 0.11673 -0.13143 23 1PY -0.04772 -0.24753 -0.23556 -0.25023 -0.15953 24 1PZ 0.01207 -0.06655 -0.01306 -0.01610 -0.02853 25 7 H 1S 0.28597 0.13076 -0.20149 0.26075 0.06353 26 8 H 1S -0.28681 0.13058 -0.20108 -0.26102 -0.06302 27 9 H 1S 0.18387 0.25440 0.34845 -0.30885 -0.26639 28 10 H 1S -0.12794 -0.10978 -0.24878 0.22147 -0.27143 29 11 H 1S 0.16662 0.38930 -0.22169 -0.17023 0.26622 30 12 H 1S -0.18371 0.25413 0.34850 0.30912 0.26622 31 13 H 1S 0.12827 -0.10941 -0.24893 -0.22165 0.27136 32 14 H 1S -0.16720 0.38890 -0.22180 0.17051 -0.26670 31 32 V V Eigenvalues -- 0.24156 0.24175 1 1 C 1S -0.06270 -0.30233 2 1PX 0.43967 -0.05132 3 1PY 0.15187 -0.22756 4 1PZ 0.04808 -0.03551 5 2 C 1S 0.06718 -0.30098 6 1PX -0.43843 -0.05761 7 1PY 0.14942 0.22969 8 1PZ 0.04754 0.03623 9 3 C 1S -0.13402 0.12146 10 1PX -0.07347 0.26083 11 1PY -0.30234 -0.01299 12 1PZ -0.02384 -0.03586 13 4 C 1S 0.09274 0.23943 14 1PX 0.11265 -0.07202 15 1PY 0.04945 -0.13393 16 1PZ -0.00144 0.04936 17 5 C 1S -0.09639 0.23847 18 1PX -0.11145 -0.07370 19 1PY 0.04765 0.13488 20 1PZ -0.00066 -0.04936 21 6 C 1S 0.13228 0.12386 22 1PX 0.06890 0.26229 23 1PY -0.30269 0.00792 24 1PZ -0.02436 0.03553 25 7 H 1S -0.33908 0.31853 26 8 H 1S 0.33422 0.32337 27 9 H 1S -0.15584 -0.08330 28 10 H 1S 0.02157 -0.19536 29 11 H 1S 0.03400 -0.19123 30 12 H 1S 0.15704 -0.08125 31 13 H 1S -0.01860 -0.19615 32 14 H 1S -0.03106 -0.19142 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10377 2 1PX 0.06275 1.04225 3 1PY 0.02531 0.03094 0.99230 4 1PZ 0.00586 0.00722 -0.00241 1.02860 5 2 C 1S 0.26154 -0.01195 -0.47044 -0.05179 1.10379 6 1PX -0.01094 0.08343 0.00107 0.00477 0.06269 7 1PY 0.47046 -0.00268 -0.66744 -0.10318 -0.02546 8 1PZ 0.05180 -0.00499 -0.10319 0.25530 -0.00586 9 3 C 1S 0.00145 0.00693 0.00457 -0.00218 0.32141 10 1PX -0.00211 0.00876 0.01905 0.00816 0.42666 11 1PY -0.01014 -0.00911 0.01603 0.00565 0.27161 12 1PZ -0.00252 -0.01092 0.00032 -0.00941 -0.00966 13 4 C 1S -0.02508 0.01516 0.01624 -0.01729 0.00014 14 1PX -0.02168 0.00159 0.02821 0.00116 -0.00919 15 1PY -0.00857 0.01955 -0.01553 -0.03512 -0.00281 16 1PZ 0.00871 -0.00558 -0.00468 -0.00234 -0.00258 17 5 C 1S 0.00015 0.01143 0.00314 0.00679 -0.02508 18 1PX -0.00918 0.02710 -0.01494 0.01041 -0.02166 19 1PY 0.00283 0.01782 0.00774 -0.00042 0.00862 20 1PZ 0.00258 0.00971 0.00801 -0.06771 -0.00871 21 6 C 1S 0.32143 -0.44483 0.25196 -0.00864 0.00145 22 1PX 0.42607 -0.40186 0.33546 -0.09351 -0.00209 23 1PY -0.27256 0.33609 -0.06155 -0.08001 0.01015 24 1PZ 0.00970 -0.09489 -0.07965 0.93354 0.00252 25 7 H 1S 0.57197 0.70763 0.35353 0.10579 -0.01845 26 8 H 1S -0.01845 0.00238 0.02391 -0.00361 0.57197 27 9 H 1S 0.04852 -0.00227 -0.07671 -0.01201 -0.01903 28 10 H 1S 0.00739 -0.00415 -0.00363 0.00820 0.03141 29 11 H 1S 0.01126 -0.02340 -0.00246 0.10674 0.00326 30 12 H 1S -0.01902 0.01909 -0.00718 0.00101 0.04853 31 13 H 1S 0.03141 -0.02961 0.02998 -0.06738 0.00739 32 14 H 1S 0.00326 -0.00082 -0.00249 0.00506 0.01126 6 7 8 9 10 6 1PX 1.04209 7 1PY -0.03106 0.99242 8 1PZ -0.00723 -0.00240 1.02860 9 3 C 1S -0.44537 -0.25098 0.00861 1.11357 10 1PX -0.40336 -0.33473 0.09331 -0.01203 0.97400 11 1PY -0.33535 -0.06010 -0.08028 -0.06104 0.00710 12 1PZ 0.09469 -0.07991 0.93353 -0.00694 -0.00201 13 4 C 1S 0.01143 -0.00316 -0.00679 0.23052 -0.37038 14 1PX 0.02710 0.01490 -0.01041 0.43357 -0.53422 15 1PY -0.01786 0.00774 -0.00039 -0.19661 0.29371 16 1PZ -0.00969 0.00804 -0.06771 -0.08576 0.13153 17 5 C 1S 0.01513 -0.01627 0.01729 0.00131 -0.00096 18 1PX 0.00148 -0.02825 -0.00124 -0.00704 0.01102 19 1PY -0.01959 -0.01543 -0.03512 0.00398 -0.01419 20 1PZ 0.00558 -0.00469 -0.00234 0.00649 -0.00097 21 6 C 1S 0.00692 -0.00457 0.00218 -0.02368 0.00796 22 1PX 0.00874 -0.01903 -0.00815 0.00800 -0.01993 23 1PY 0.00913 0.01605 0.00567 0.01733 -0.00258 24 1PZ 0.01093 0.00029 -0.00942 -0.00530 -0.04125 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1S 0.85856 27 9 H 1S 0.86606 28 10 H 1S 0.86504 29 11 H 1S 0.85620 30 12 H 1S 0.86605 31 13 H 1S 0.86504 32 14 H 1S 0.85620 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166911 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.166898 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.130153 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.257090 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.257072 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.130162 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.858558 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858560 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.866056 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865039 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.856201 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866055 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 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.865044 0.000000 14 H 0.000000 0.856203 Mulliken charges: 1 1 C -0.166911 2 C -0.166898 3 C -0.130153 4 C -0.257090 5 C -0.257072 6 C -0.130162 7 H 0.141442 8 H 0.141440 9 H 0.133944 10 H 0.134961 11 H 0.143799 12 H 0.133945 13 H 0.134956 14 H 0.143797 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025469 2 C -0.025457 3 C 0.003791 4 C 0.021668 5 C 0.021684 6 C 0.003784 APT charges: 1 1 C -0.193154 2 C -0.193157 3 C -0.114411 4 C -0.292185 5 C -0.292158 6 C -0.114433 7 H 0.161455 8 H 0.161452 9 H 0.156620 10 H 0.140284 11 H 0.141389 12 H 0.156620 13 H 0.140283 14 H 0.141397 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.031699 2 C -0.031705 3 C 0.042209 4 C -0.010504 5 C -0.010487 6 C 0.042187 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7501 Y= 0.0008 Z= -0.0002 Tot= 0.7501 N-N= 1.329105794030D+02 E-N=-2.262860788284D+02 KE=-1.967713412716D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.075142 -1.083058 2 O -0.950896 -0.960637 3 O -0.947145 -0.948082 4 O -0.796311 -0.790552 5 O -0.758336 -0.750698 6 O -0.632437 -0.618343 7 O -0.606646 -0.625504 8 O -0.556750 -0.567585 9 O -0.531730 -0.461640 10 O -0.512107 -0.499105 11 O -0.486495 -0.475863 12 O -0.464942 -0.475954 13 O -0.429310 -0.414611 14 O -0.413626 -0.410159 15 O -0.411969 -0.412561 16 O -0.324085 -0.344214 17 V 0.021337 -0.265263 18 V 0.079948 -0.225132 19 V 0.146764 -0.177301 20 V 0.154973 -0.185518 21 V 0.170059 -0.185003 22 V 0.180736 -0.164219 23 V 0.201134 -0.229346 24 V 0.210965 -0.180530 25 V 0.212588 -0.223123 26 V 0.221164 -0.228070 27 V 0.224195 -0.209827 28 V 0.229489 -0.228348 29 V 0.232614 -0.219031 30 V 0.236204 -0.211526 31 V 0.241560 -0.159646 32 V 0.241747 -0.195338 Total kinetic energy from orbitals=-1.967713412716D+01 Exact polarizability: 58.333 0.003 57.150 0.001 0.108 20.320 Approx polarizability: 45.762 -0.005 38.550 0.002 0.677 13.669 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 --- -0.1832 -0.0302 -0.0108 2.2696 3.2350 6.6179 Low frequencies --- 120.7996 268.4051 437.8773 Diagonal vibrational polarizability: 2.9313148 1.9988402 7.3804914 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 -- 120.7995 268.4050 437.8773 Red. masses -- 1.7165 2.1104 1.9535 Frc consts -- 0.0148 0.0896 0.2207 IR Inten -- 0.4866 0.3562 0.1417 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.08 -0.01 -0.01 0.12 -0.01 -0.02 0.17 2 6 0.02 -0.01 0.08 0.01 -0.01 0.12 -0.01 0.02 -0.17 3 6 0.02 0.00 0.06 -0.01 0.00 -0.18 0.02 -0.01 0.12 4 6 -0.03 -0.04 -0.14 0.03 0.00 0.05 0.00 -0.01 0.00 5 6 -0.03 0.04 0.14 -0.03 0.00 0.05 0.00 0.01 0.00 6 6 0.02 0.00 -0.06 0.01 0.00 -0.18 0.02 0.01 -0.12 7 1 0.03 0.03 -0.23 -0.03 0.00 0.18 -0.04 -0.08 0.55 8 1 0.03 -0.03 0.23 0.03 0.00 0.18 -0.04 0.08 -0.55 9 1 0.05 -0.02 0.17 -0.04 0.04 -0.49 0.03 -0.02 0.21 10 1 0.12 0.04 -0.42 -0.10 0.00 0.26 0.12 -0.01 -0.18 11 1 -0.28 0.25 0.22 -0.29 0.03 0.12 -0.21 0.04 0.06 12 1 0.05 0.02 -0.17 0.04 0.04 -0.49 0.03 0.02 -0.21 13 1 0.12 -0.04 0.42 0.10 0.00 0.26 0.12 0.01 0.18 14 1 -0.28 -0.24 -0.22 0.29 0.03 0.12 -0.21 -0.04 -0.07 4 5 6 A A A Frequencies -- 493.9524 550.5525 711.6948 Red. masses -- 3.7296 5.9380 1.3247 Frc consts -- 0.5361 1.0604 0.3953 IR Inten -- 7.3053 0.4998 88.5987 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.14 -0.02 0.22 -0.03 0.01 -0.07 -0.05 0.02 2 6 0.15 -0.14 -0.02 0.22 0.03 -0.01 0.07 -0.05 0.02 3 6 0.11 -0.05 0.03 0.00 0.37 0.01 0.03 0.03 0.01 4 6 0.17 0.17 -0.06 -0.19 0.05 0.04 0.01 0.03 0.06 5 6 -0.17 0.17 -0.06 -0.19 -0.05 -0.04 -0.01 0.03 0.06 6 6 -0.11 -0.05 0.03 0.00 -0.37 -0.01 -0.03 0.03 0.01 7 1 -0.20 -0.06 0.10 0.09 0.19 0.07 -0.06 0.01 -0.26 8 1 0.20 -0.06 0.10 0.09 -0.19 -0.07 0.06 0.01 -0.26 9 1 -0.05 -0.06 0.26 -0.06 0.36 -0.12 -0.08 0.07 -0.36 10 1 0.13 0.05 0.12 -0.05 -0.15 0.02 0.19 0.09 -0.30 11 1 -0.34 0.31 0.02 -0.23 -0.01 -0.02 0.30 -0.19 -0.07 12 1 0.05 -0.06 0.26 -0.06 -0.36 0.12 0.08 0.07 -0.36 13 1 -0.13 0.05 0.12 -0.05 0.15 -0.02 -0.19 0.10 -0.30 14 1 0.34 0.31 0.02 -0.23 0.01 0.02 -0.30 -0.19 -0.07 7 8 9 A A A Frequencies -- 794.9951 824.6762 897.5646 Red. masses -- 1.4101 1.2474 3.1150 Frc consts -- 0.5251 0.4998 1.4786 IR Inten -- 37.8410 1.2141 2.3348 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 0.05 -0.01 0.01 -0.06 0.15 0.09 0.00 2 6 -0.05 0.03 0.05 -0.01 -0.01 0.06 -0.15 0.09 0.00 3 6 0.00 -0.06 0.06 0.00 -0.02 0.05 0.01 -0.18 -0.05 4 6 0.03 0.01 -0.06 0.02 0.00 0.06 0.13 0.09 0.06 5 6 -0.03 0.01 -0.06 0.02 0.00 -0.06 -0.13 0.09 0.06 6 6 0.00 -0.06 0.06 0.00 0.02 -0.05 -0.01 -0.18 -0.05 7 1 0.10 0.10 -0.54 -0.02 -0.02 0.16 0.11 0.09 0.19 8 1 -0.10 0.10 -0.54 -0.02 0.02 -0.16 -0.11 0.09 0.19 9 1 0.01 -0.02 -0.27 -0.07 0.05 -0.60 0.04 -0.17 0.05 10 1 -0.02 -0.09 0.11 0.14 0.01 -0.14 0.26 0.27 -0.34 11 1 -0.11 0.26 0.01 -0.22 0.01 0.02 0.09 -0.22 -0.06 12 1 -0.01 -0.02 -0.27 -0.07 -0.05 0.60 -0.04 -0.17 0.05 13 1 0.02 -0.09 0.11 0.14 -0.01 0.14 -0.26 0.27 -0.34 14 1 0.11 0.26 0.01 -0.22 -0.01 -0.02 -0.09 -0.22 -0.06 10 11 12 A A A Frequencies -- 949.3753 952.7876 977.6811 Red. masses -- 1.3631 1.6756 2.3271 Frc consts -- 0.7239 0.8962 1.3106 IR Inten -- 0.9240 1.0205 6.0506 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.08 0.03 0.02 -0.12 -0.03 0.01 -0.10 2 6 -0.02 0.01 -0.08 0.03 -0.02 0.12 -0.03 -0.01 0.10 3 6 0.01 -0.02 0.09 0.03 -0.03 0.00 -0.07 0.08 -0.06 4 6 0.00 0.00 -0.01 -0.07 -0.06 -0.06 0.13 0.13 -0.01 5 6 0.00 0.00 -0.01 -0.07 0.06 0.06 0.13 -0.13 0.01 6 6 -0.01 -0.02 0.09 0.03 0.03 0.00 -0.07 -0.08 0.06 7 1 -0.03 -0.06 0.43 -0.02 -0.07 0.57 -0.13 0.05 0.39 8 1 0.03 -0.05 0.43 -0.02 0.07 -0.57 -0.13 -0.05 -0.39 9 1 -0.03 0.04 -0.50 0.12 -0.04 0.04 -0.26 0.05 0.29 10 1 0.03 -0.09 0.04 -0.19 -0.09 0.19 0.12 0.24 -0.17 11 1 0.04 0.17 0.00 0.21 0.00 -0.03 0.00 0.00 0.04 12 1 0.03 0.04 -0.50 0.12 0.04 -0.03 -0.26 -0.05 -0.29 13 1 -0.03 -0.09 0.04 -0.19 0.09 -0.19 0.12 -0.25 0.17 14 1 -0.04 0.17 0.00 0.21 0.00 0.03 0.00 0.00 -0.04 13 14 15 A A A Frequencies -- 1034.1422 1045.0168 1076.0616 Red. masses -- 2.1961 1.7772 2.4784 Frc consts -- 1.3838 1.1435 1.6908 IR Inten -- 1.4606 13.8448 1.8393 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.05 0.05 -0.02 0.01 0.12 0.18 0.04 2 6 -0.01 0.00 -0.05 -0.05 -0.02 0.01 0.12 -0.18 -0.04 3 6 -0.02 0.03 0.13 -0.06 0.11 0.01 0.00 -0.11 -0.02 4 6 0.04 0.06 -0.16 0.13 -0.03 -0.01 -0.06 0.04 0.01 5 6 0.04 -0.06 0.16 -0.13 -0.03 -0.01 -0.06 -0.04 -0.01 6 6 -0.02 -0.03 -0.13 0.06 0.11 0.01 0.00 0.11 0.02 7 1 -0.05 0.11 -0.08 0.22 -0.35 -0.02 0.08 0.23 0.01 8 1 -0.05 -0.11 0.08 -0.22 -0.35 -0.02 0.08 -0.23 -0.01 9 1 -0.21 0.08 -0.34 -0.10 0.08 0.03 -0.56 -0.10 0.08 10 1 -0.22 0.14 0.16 0.34 -0.37 -0.05 -0.09 0.08 0.01 11 1 0.40 -0.09 0.01 -0.10 -0.08 -0.01 -0.15 -0.05 0.02 12 1 -0.21 -0.08 0.34 0.10 0.08 0.03 -0.56 0.10 -0.08 13 1 -0.22 -0.14 -0.16 -0.34 -0.37 -0.05 -0.09 -0.08 -0.01 14 1 0.40 0.09 -0.01 0.10 -0.08 -0.01 -0.15 0.05 -0.02 16 17 18 A A A Frequencies -- 1132.3021 1147.0976 1174.0713 Red. masses -- 1.1551 1.1382 1.2086 Frc consts -- 0.8726 0.8824 0.9815 IR Inten -- 5.2911 2.0338 0.1165 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.01 0.00 0.01 0.00 0.03 0.01 2 6 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 -0.03 -0.01 3 6 0.00 -0.02 -0.06 -0.01 0.00 0.02 -0.04 0.01 0.00 4 6 -0.02 0.00 0.05 0.00 -0.04 0.06 0.04 -0.07 0.00 5 6 0.02 0.00 0.05 0.00 0.04 -0.06 0.04 0.07 0.00 6 6 0.00 -0.02 -0.06 -0.01 0.00 -0.02 -0.04 -0.01 0.00 7 1 -0.05 0.08 0.02 -0.05 0.13 0.01 -0.28 0.57 0.03 8 1 0.05 0.08 0.02 -0.05 -0.13 -0.01 -0.28 -0.57 -0.03 9 1 0.04 -0.03 0.11 0.09 0.00 -0.01 0.09 -0.01 0.00 10 1 0.21 -0.29 -0.02 -0.24 0.44 -0.04 0.14 -0.22 -0.01 11 1 0.34 0.48 0.01 0.11 0.45 -0.03 0.05 -0.03 -0.01 12 1 -0.04 -0.03 0.11 0.09 0.00 0.01 0.09 0.01 0.00 13 1 -0.21 -0.29 -0.02 -0.24 -0.44 0.04 0.14 0.22 0.01 14 1 -0.34 0.48 0.01 0.11 -0.45 0.03 0.05 0.03 0.01 19 20 21 A A A Frequencies -- 1202.5785 1210.7240 1262.5115 Red. masses -- 1.0215 1.0493 1.1155 Frc consts -- 0.8704 0.9062 1.0475 IR Inten -- 1.1068 3.3965 16.8447 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 2 6 -0.01 0.01 0.00 0.02 0.01 0.00 0.00 0.00 0.00 3 6 -0.01 -0.01 0.00 0.00 -0.02 -0.01 0.00 -0.01 0.00 4 6 0.00 -0.01 -0.01 0.00 0.03 -0.02 0.06 0.03 -0.02 5 6 0.00 -0.01 -0.01 0.00 -0.03 0.02 -0.06 0.03 -0.02 6 6 0.01 -0.01 0.00 0.00 0.02 0.01 0.00 -0.01 0.00 7 1 -0.16 0.33 0.03 -0.06 0.14 0.01 0.01 -0.02 0.00 8 1 0.16 0.33 0.03 -0.06 -0.14 -0.01 -0.01 -0.02 0.00 9 1 -0.57 0.01 0.05 0.32 -0.03 -0.02 0.04 -0.01 0.00 10 1 0.05 -0.14 0.04 -0.21 0.30 0.02 -0.20 -0.10 0.43 11 1 -0.03 -0.10 -0.01 -0.28 -0.39 0.05 0.43 -0.21 -0.16 12 1 0.57 0.01 0.05 0.32 0.02 0.02 -0.04 -0.01 0.00 13 1 -0.05 -0.14 0.04 -0.21 -0.30 -0.02 0.20 -0.10 0.44 14 1 0.03 -0.10 -0.01 -0.28 0.39 -0.05 -0.43 -0.21 -0.16 22 23 24 A A A Frequencies -- 1266.3825 1301.7467 1311.5629 Red. masses -- 1.1002 2.5183 1.2960 Frc consts -- 1.0396 2.5143 1.3135 IR Inten -- 35.9000 11.0983 0.8622 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.03 -0.06 -0.01 2 6 -0.01 0.01 0.00 0.00 0.01 0.00 -0.03 -0.06 -0.01 3 6 0.00 0.00 0.00 0.04 -0.07 0.00 -0.08 0.02 0.01 4 6 0.05 0.03 -0.02 -0.10 0.23 0.00 -0.01 0.04 -0.01 5 6 0.05 -0.03 0.02 -0.10 -0.23 0.00 0.01 0.04 -0.01 6 6 0.00 0.00 0.00 0.04 0.07 0.00 0.08 0.02 0.01 7 1 -0.02 0.03 0.00 -0.12 0.24 0.03 -0.20 0.41 0.03 8 1 -0.02 -0.03 0.00 -0.12 -0.24 -0.03 0.21 0.41 0.03 9 1 0.00 0.00 0.00 0.40 -0.06 -0.06 0.40 0.00 -0.05 10 1 -0.16 -0.19 0.44 0.19 -0.17 -0.08 0.14 -0.21 0.01 11 1 -0.36 0.30 0.14 0.21 0.27 -0.03 -0.11 -0.18 0.01 12 1 0.00 0.00 0.00 0.41 0.05 0.06 -0.40 0.00 -0.05 13 1 -0.15 0.19 -0.44 0.19 0.17 0.08 -0.14 -0.21 0.01 14 1 -0.36 -0.30 -0.14 0.21 -0.27 0.03 0.11 -0.18 0.01 25 26 27 A A A Frequencies -- 1353.4455 1376.3583 1755.1855 Red. masses -- 1.9337 2.4280 9.2182 Frc consts -- 2.0870 2.7099 16.7319 IR Inten -- 16.8283 1.5725 4.8037 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.00 0.02 0.20 0.02 0.31 -0.30 0.00 2 6 0.02 0.04 0.00 0.02 -0.20 -0.02 0.32 0.31 0.00 3 6 0.08 -0.06 -0.01 -0.14 0.04 0.02 -0.39 -0.18 0.02 4 6 -0.14 0.11 0.00 0.04 0.00 -0.01 0.04 0.00 -0.01 5 6 0.14 0.11 0.00 0.04 0.00 0.01 0.04 0.00 0.01 6 6 -0.08 -0.06 -0.01 -0.14 -0.04 -0.02 -0.38 0.18 -0.02 7 1 0.13 -0.26 -0.02 0.23 -0.29 -0.02 0.22 -0.04 0.02 8 1 -0.13 -0.26 -0.02 0.23 0.29 0.02 0.23 0.04 -0.02 9 1 -0.04 -0.03 -0.01 0.52 -0.01 -0.05 0.00 -0.18 -0.03 10 1 0.20 -0.45 0.09 0.08 -0.10 0.00 0.10 -0.14 -0.06 11 1 -0.14 -0.31 0.01 0.06 0.07 -0.01 0.06 0.05 -0.04 12 1 0.04 -0.03 -0.01 0.52 0.01 0.05 0.00 0.18 0.03 13 1 -0.20 -0.45 0.09 0.08 0.10 0.00 0.10 0.14 0.06 14 1 0.14 -0.31 0.01 0.06 -0.07 0.01 0.06 -0.06 0.04 28 29 30 A A A Frequencies -- 1776.7043 2657.1858 2675.6872 Red. masses -- 9.0374 1.0775 1.0881 Frc consts -- 16.8083 4.4825 4.5897 IR Inten -- 3.3422 1.7294 79.0290 Atom AN X Y Z X Y Z X Y Z 1 6 -0.36 0.22 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.36 0.22 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.39 -0.17 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.05 0.00 0.00 0.02 0.01 0.05 0.02 0.01 0.06 5 6 -0.05 0.00 0.00 0.02 -0.01 -0.05 -0.02 0.01 0.06 6 6 0.39 -0.18 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.06 -0.25 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.05 -0.25 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.05 -0.19 -0.04 0.00 0.02 0.00 0.00 0.03 0.00 10 1 0.08 -0.09 -0.07 -0.32 -0.21 -0.20 -0.35 -0.23 -0.22 11 1 -0.05 -0.05 0.03 0.15 -0.07 0.53 -0.15 0.07 -0.50 12 1 -0.05 -0.20 -0.04 0.00 -0.02 0.00 0.00 0.03 0.00 13 1 -0.08 -0.09 -0.07 -0.32 0.21 0.20 0.35 -0.23 -0.22 14 1 0.05 -0.05 0.03 0.16 0.07 -0.53 0.15 0.07 -0.49 31 32 33 A A A Frequencies -- 2736.8327 2737.8724 2748.4250 Red. masses -- 1.0520 1.0458 1.0692 Frc consts -- 4.6428 4.6189 4.7585 IR Inten -- 16.5942 55.0675 79.4424 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 0.00 3 6 -0.01 0.01 0.00 -0.01 0.01 0.00 0.01 0.04 0.00 4 6 -0.03 -0.03 0.01 -0.04 -0.01 0.01 0.00 0.00 0.00 5 6 0.03 -0.02 0.01 -0.04 0.02 -0.01 0.00 0.00 0.00 6 6 0.01 0.01 0.00 -0.01 -0.01 0.00 -0.01 0.04 0.00 7 1 0.00 0.00 0.00 0.03 0.01 0.00 0.37 0.18 0.05 8 1 0.00 0.00 0.00 0.03 -0.01 0.00 -0.37 0.18 0.06 9 1 0.00 -0.06 -0.01 0.00 -0.07 -0.01 -0.02 -0.57 -0.06 10 1 0.39 0.25 0.28 0.38 0.24 0.27 -0.04 -0.02 -0.03 11 1 -0.10 0.04 -0.44 0.10 -0.04 0.44 0.00 0.00 0.01 12 1 0.00 -0.05 0.00 0.00 0.08 0.01 0.02 -0.56 -0.06 13 1 -0.35 0.23 0.26 0.41 -0.27 -0.30 0.04 -0.02 -0.03 14 1 0.11 0.05 -0.48 0.09 0.04 -0.40 0.00 0.00 0.01 34 35 36 A A A Frequencies -- 2751.9969 2759.9778 2769.1729 Red. masses -- 1.0688 1.0740 1.0814 Frc consts -- 4.7693 4.8204 4.8856 IR Inten -- 70.1513 93.5538 67.9432 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.00 -0.04 -0.02 -0.01 -0.05 -0.02 -0.01 2 6 -0.03 0.00 0.00 0.04 -0.02 -0.01 -0.05 0.02 0.01 3 6 -0.01 -0.04 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.05 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 7 1 0.32 0.16 0.05 0.51 0.25 0.08 0.55 0.27 0.08 8 1 0.31 -0.15 -0.05 -0.51 0.25 0.08 0.54 -0.27 -0.08 9 1 0.03 0.60 0.06 0.02 0.41 0.04 -0.01 -0.34 -0.04 10 1 0.04 0.02 0.03 0.03 0.02 0.02 -0.04 -0.03 -0.03 11 1 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 -0.03 12 1 0.02 -0.61 -0.06 -0.02 0.41 0.04 -0.01 0.35 0.04 13 1 0.04 -0.02 -0.03 -0.02 0.02 0.02 -0.04 0.03 0.03 14 1 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.03 ------------------- - 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 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 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 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 355.03451 360.32224 682.00443 X 1.00000 -0.00107 0.00000 Y 0.00107 1.00000 0.00134 Z 0.00000 -0.00134 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24396 0.24038 0.12700 Rotational constants (GHZ): 5.08328 5.00869 2.64623 Zero-point vibrational energy 300522.3 (Joules/Mol) 71.82655 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 173.80 386.17 630.01 710.69 792.12 (Kelvin) 1023.97 1143.82 1186.52 1291.39 1365.94 1370.85 1406.66 1487.90 1503.54 1548.21 1629.13 1650.42 1689.22 1730.24 1741.96 1816.47 1822.04 1872.92 1887.04 1947.30 1980.27 2525.32 2556.28 3823.09 3849.71 3937.69 3939.18 3954.37 3959.50 3970.99 3984.22 Zero-point correction= 0.114463 (Hartree/Particle) Thermal correction to Energy= 0.119840 Thermal correction to Enthalpy= 0.120784 Thermal correction to Gibbs Free Energy= 0.085834 Sum of electronic and zero-point Energies= 0.145509 Sum of electronic and thermal Energies= 0.150886 Sum of electronic and thermal Enthalpies= 0.151831 Sum of electronic and thermal Free Energies= 0.116880 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 75.201 20.281 73.559 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.970 Vibrational 73.423 14.319 8.534 Vibration 1 0.609 1.932 3.088 Vibration 2 0.673 1.731 1.606 Vibration 3 0.798 1.388 0.833 Vibration 4 0.850 1.263 0.673 Vibration 5 0.906 1.138 0.543 Q Log10(Q) Ln(Q) Total Bot 0.330502D-39 -39.480825 -90.907960 Total V=0 0.147346D+14 13.168339 30.321222 Vib (Bot) 0.111008D-51 -51.954646 -119.629993 Vib (Bot) 1 0.169139D+01 0.228245 0.525553 Vib (Bot) 2 0.720621D+00 -0.142293 -0.327642 Vib (Bot) 3 0.395460D+00 -0.402898 -0.927706 Vib (Bot) 4 0.334512D+00 -0.475588 -1.095082 Vib (Bot) 5 0.284894D+00 -0.545316 -1.255637 Vib (V=0) 0.494901D+01 0.694519 1.599188 Vib (V=0) 1 0.226375D+01 0.354828 0.817023 Vib (V=0) 2 0.137709D+01 0.138964 0.319976 Vib (V=0) 3 0.113749D+01 0.055946 0.128821 Vib (V=0) 4 0.110158D+01 0.042016 0.096746 Vib (V=0) 5 0.107547D+01 0.031598 0.072757 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.105736D+06 5.024221 11.568696 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018316 -0.000038912 0.000000894 2 6 0.000056695 0.000052376 0.000007299 3 6 -0.000052775 -0.000040760 -0.000020863 4 6 0.000037670 -0.000008980 -0.000067765 5 6 -0.000030786 -0.000033835 0.000094147 6 6 -0.000002603 0.000070735 0.000015096 7 1 0.000014094 -0.000008642 -0.000007810 8 1 -0.000013613 0.000009721 0.000003451 9 1 -0.000000985 -0.000001407 0.000010636 10 1 -0.000002455 -0.000022453 -0.000010277 11 1 0.000009397 0.000004205 -0.000074696 12 1 -0.000007349 0.000009280 -0.000010557 13 1 -0.000010560 0.000006151 -0.000003324 14 1 -0.000015045 0.000002518 0.000063768 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094147 RMS 0.000033375 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000076111 RMS 0.000018361 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 --- 0.00097 0.00605 0.00996 0.01631 0.01946 Eigenvalues --- 0.02605 0.02717 0.03326 0.03353 0.03563 Eigenvalues --- 0.03940 0.07338 0.07927 0.07929 0.09532 Eigenvalues --- 0.10345 0.10564 0.10712 0.10908 0.14473 Eigenvalues --- 0.14634 0.15896 0.24750 0.25227 0.25326 Eigenvalues --- 0.25399 0.26479 0.27522 0.27750 0.28134 Eigenvalues --- 0.34113 0.37313 0.39318 0.42064 0.67508 Eigenvalues --- 0.72972 Angle between quadratic step and forces= 66.14 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00026007 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76786 0.00000 0.00000 0.00004 0.00004 2.76790 R2 2.53647 0.00005 0.00000 0.00007 0.00007 2.53654 R3 2.05448 0.00000 0.00000 -0.00001 -0.00001 2.05447 R4 2.53666 -0.00008 0.00000 -0.00012 -0.00012 2.53654 R5 2.05452 -0.00001 0.00000 -0.00005 -0.00005 2.05447 R6 2.83806 -0.00002 0.00000 -0.00005 -0.00005 2.83801 R7 2.05386 0.00000 0.00000 0.00002 0.00002 2.05388 R8 2.91122 0.00002 0.00000 0.00012 0.00012 2.91133 R9 2.09254 -0.00002 0.00000 -0.00005 -0.00005 2.09249 R10 2.10176 -0.00006 0.00000 -0.00028 -0.00028 2.10148 R11 2.83810 -0.00004 0.00000 -0.00009 -0.00009 2.83801 R12 2.10181 -0.00007 0.00000 -0.00033 -0.00033 2.10148 R13 2.09239 0.00001 0.00000 0.00010 0.00010 2.09249 R14 2.05385 0.00001 0.00000 0.00003 0.00003 2.05388 A1 2.10504 0.00000 0.00000 -0.00005 -0.00005 2.10500 A2 2.04198 -0.00001 0.00000 -0.00011 -0.00011 2.04187 A3 2.13616 0.00002 0.00000 0.00016 0.00016 2.13631 A4 2.10504 0.00000 0.00000 -0.00004 -0.00004 2.10500 A5 2.04195 -0.00001 0.00000 -0.00008 -0.00008 2.04187 A6 2.13619 0.00001 0.00000 0.00013 0.00013 2.13631 A7 2.12765 0.00001 0.00000 0.00002 0.00002 2.12768 A8 2.13627 -0.00001 0.00000 -0.00002 -0.00002 2.13625 A9 2.01881 0.00000 0.00000 0.00001 0.00001 2.01882 A10 1.97867 0.00001 0.00000 -0.00006 -0.00006 1.97862 A11 1.92594 -0.00001 0.00000 -0.00017 -0.00017 1.92577 A12 1.88423 0.00001 0.00000 0.00031 0.00031 1.88455 A13 1.90967 0.00000 0.00000 -0.00002 -0.00002 1.90965 A14 1.91225 -0.00001 0.00000 -0.00001 -0.00001 1.91224 A15 1.84837 0.00000 0.00000 -0.00005 -0.00005 1.84832 A16 1.97872 -0.00001 0.00000 -0.00010 -0.00010 1.97862 A17 1.91214 0.00000 0.00000 0.00010 0.00010 1.91224 A18 1.90971 0.00001 0.00000 -0.00006 -0.00006 1.90965 A19 1.88417 0.00001 0.00000 0.00038 0.00038 1.88455 A20 1.92590 0.00000 0.00000 -0.00013 -0.00013 1.92577 A21 1.84850 -0.00001 0.00000 -0.00017 -0.00017 1.84832 A22 2.12768 -0.00001 0.00000 0.00000 0.00000 2.12768 A23 2.13621 0.00001 0.00000 0.00004 0.00004 2.13625 A24 2.01884 0.00000 0.00000 -0.00002 -0.00002 2.01882 D1 -0.18535 -0.00001 0.00000 -0.00061 -0.00061 -0.18596 D2 2.95383 0.00000 0.00000 -0.00065 -0.00065 2.95318 D3 2.95394 -0.00001 0.00000 -0.00076 -0.00076 2.95318 D4 -0.19007 -0.00001 0.00000 -0.00079 -0.00079 -0.19086 D5 -0.02760 0.00000 0.00000 0.00028 0.00028 -0.02732 D6 -3.13547 0.00000 0.00000 -0.00013 -0.00013 -3.13560 D7 3.11642 0.00000 0.00000 0.00044 0.00044 3.11686 D8 0.00856 0.00000 0.00000 0.00002 0.00002 0.00858 D9 -0.02770 0.00001 0.00000 0.00038 0.00038 -0.02732 D10 -3.13552 0.00000 0.00000 -0.00008 -0.00008 -3.13560 D11 3.11644 0.00000 0.00000 0.00042 0.00042 3.11686 D12 0.00862 0.00000 0.00000 -0.00004 -0.00004 0.00858 D13 0.40858 0.00001 0.00000 0.00012 0.00012 0.40870 D14 2.55754 0.00000 0.00000 -0.00008 -0.00008 2.55746 D15 -1.71319 0.00000 0.00000 -0.00005 -0.00005 -1.71324 D16 -2.76465 0.00001 0.00000 0.00054 0.00054 -2.76410 D17 -0.61569 0.00001 0.00000 0.00035 0.00035 -0.61534 D18 1.39676 0.00000 0.00000 0.00037 0.00037 1.39714 D19 -0.56944 -0.00001 0.00000 -0.00038 -0.00038 -0.56983 D20 1.53644 0.00000 0.00000 0.00010 0.00010 1.53653 D21 -2.72735 0.00000 0.00000 -0.00009 -0.00009 -2.72744 D22 -2.72733 0.00000 0.00000 -0.00011 -0.00011 -2.72744 D23 -0.62145 0.00001 0.00000 0.00038 0.00038 -0.62108 D24 1.39795 0.00000 0.00000 0.00019 0.00019 1.39814 D25 1.53656 0.00000 0.00000 -0.00003 -0.00003 1.53653 D26 -2.64074 0.00001 0.00000 0.00045 0.00045 -2.64029 D27 -0.62134 0.00001 0.00000 0.00026 0.00026 -0.62108 D28 0.40851 0.00000 0.00000 0.00019 0.00019 0.40870 D29 -2.76468 0.00001 0.00000 0.00058 0.00058 -2.76410 D30 -1.71311 0.00000 0.00000 -0.00013 -0.00013 -1.71324 D31 1.39688 0.00000 0.00000 0.00026 0.00026 1.39714 D32 2.55753 0.00000 0.00000 -0.00007 -0.00007 2.55746 D33 -0.61566 0.00000 0.00000 0.00032 0.00032 -0.61534 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001076 0.001800 YES RMS Displacement 0.000260 0.001200 YES Predicted change in Energy=-7.021936D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4647 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3422 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.0872 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3423 -DE/DX = -0.0001 ! ! R5 R(2,8) 1.0872 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5018 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0869 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5405 -DE/DX = 0.0 ! ! R9 R(4,10) 1.1073 -DE/DX = 0.0 ! ! R10 R(4,14) 1.1122 -DE/DX = -0.0001 ! ! R11 R(5,6) 1.5019 -DE/DX = 0.0 ! ! R12 R(5,11) 1.1122 -DE/DX = -0.0001 ! ! R13 R(5,13) 1.1072 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0869 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.61 -DE/DX = 0.0 ! ! A2 A(2,1,7) 116.997 -DE/DX = 0.0 ! ! A3 A(6,1,7) 122.3928 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.61 -DE/DX = 0.0 ! ! A5 A(1,2,8) 116.9953 -DE/DX = 0.0 ! ! A6 A(3,2,8) 122.3946 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.9056 -DE/DX = 0.0 ! ! A8 A(2,3,9) 122.399 -DE/DX = 0.0 ! ! A9 A(4,3,9) 115.6694 -DE/DX = 0.0 ! ! A10 A(3,4,5) 113.3696 -DE/DX = 0.0 ! ! A11 A(3,4,10) 110.3483 -DE/DX = 0.0 ! ! A12 A(3,4,14) 107.9585 -DE/DX = 0.0 ! ! A13 A(5,4,10) 109.4157 -DE/DX = 0.0 ! ! A14 A(5,4,14) 109.564 -DE/DX = 0.0 ! ! A15 A(10,4,14) 105.9039 -DE/DX = 0.0 ! ! A16 A(4,5,6) 113.3723 -DE/DX = 0.0 ! ! A17 A(4,5,11) 109.5577 -DE/DX = 0.0 ! ! A18 A(4,5,13) 109.4184 -DE/DX = 0.0 ! ! A19 A(6,5,11) 107.9548 -DE/DX = 0.0 ! ! A20 A(6,5,13) 110.3459 -DE/DX = 0.0 ! ! A21 A(11,5,13) 105.911 -DE/DX = 0.0 ! ! A22 A(1,6,5) 121.9071 -DE/DX = 0.0 ! ! A23 A(1,6,12) 122.3957 -DE/DX = 0.0 ! ! A24 A(5,6,12) 115.6712 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -10.6196 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 169.242 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.2482 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -10.8902 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.5816 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.649 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 178.5578 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.4904 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.5871 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) -179.652 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 178.5589 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) 0.494 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 23.4101 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 146.5364 -DE/DX = 0.0 ! ! D15 D(2,3,4,14) -98.1586 -DE/DX = 0.0 ! ! D16 D(9,3,4,5) -158.4026 -DE/DX = 0.0 ! ! D17 D(9,3,4,10) -35.2764 -DE/DX = 0.0 ! ! D18 D(9,3,4,14) 80.0287 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) -32.6266 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 88.0313 -DE/DX = 0.0 ! ! D21 D(3,4,5,13) -156.2655 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -156.2646 -DE/DX = 0.0 ! ! D23 D(10,4,5,11) -35.6067 -DE/DX = 0.0 ! ! D24 D(10,4,5,13) 80.0965 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) 88.0387 -DE/DX = 0.0 ! ! D26 D(14,4,5,11) -151.3034 -DE/DX = 0.0 ! ! D27 D(14,4,5,13) -35.6003 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) 23.4059 -DE/DX = 0.0 ! ! D29 D(4,5,6,12) -158.4046 -DE/DX = 0.0 ! ! D30 D(11,5,6,1) -98.154 -DE/DX = 0.0 ! ! D31 D(11,5,6,12) 80.0355 -DE/DX = 0.0 ! ! D32 D(13,5,6,1) 146.5358 -DE/DX = 0.0 ! ! D33 D(13,5,6,12) -35.2747 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-268|Freq|RPM6|ZDO|C6H8|MW4015|19-Nov-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-2.1321708924,-0.5495648653,-0.0990934551|C,-0.6 856406684,-0.5468470843,0.130805144|C,0.006335105,0.6033217999,0.11791 91591|C,-0.6527146029,1.923041174,-0.164044488|C,-2.1643720311,1.92698 25322,0.132887352|C,-2.8237804752,0.6006646807,-0.1153901545|H,-2.6052 856009,-1.5159042297,-0.2550486043|H,-0.2128277337,-1.5090713199,0.311 3292834|H,1.0805503397,0.6385041308,0.2794231617|H,-0.1619039447,2.729 8597787,0.4141553152|H,-2.3339594941,2.2002306027,1.1976086076|H,-3.89 79897698,0.6319667568,-0.2776960464|H,-2.6550187204,2.7188766771,-0.46 5582788|H,-0.4829475212,2.1691874462,-1.2353015166||Version=EM64W-G09R 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Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 19 16:16:35 2017.