Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3624. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 20-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_xylylene_ minopt_test1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.08949 -2.67297 -1.4329 C 1.9621 -1.77518 -0.81726 C 1.94221 -0.42708 -1.17425 C 1.05023 0.02357 -2.14816 C 0.17819 -0.87414 -2.76395 C 0.19753 -2.22245 -2.40603 H 1.10503 -3.73571 -1.15098 H 1.03477 1.08654 -2.42951 H -0.52491 -0.51929 -3.53155 H -0.49016 -2.92994 -2.89148 C 3.243 -2.16414 -0.05825 H 3.85637 -2.99178 0.23105 H 3.61324 -1.77686 0.86794 C 2.87462 0.22056 -0.13368 H 3.4452 -0.57732 0.29378 H 3.24048 0.85459 0.64673 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(2,11) 1.5389 estimate D2E/DX2 ! ! R6 R(3,4) 1.3954 estimate D2E/DX2 ! ! R7 R(3,14) 1.54 estimate D2E/DX2 ! ! R8 R(4,5) 1.3948 estimate D2E/DX2 ! ! R9 R(4,8) 1.0997 estimate D2E/DX2 ! ! R10 R(5,6) 1.3951 estimate D2E/DX2 ! ! R11 R(5,9) 1.0998 estimate D2E/DX2 ! ! R12 R(6,10) 1.0996 estimate D2E/DX2 ! ! R13 R(11,12) 1.07 estimate D2E/DX2 ! ! R14 R(11,13) 1.07 estimate D2E/DX2 ! ! R15 R(14,15) 1.07 estimate D2E/DX2 ! ! R16 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 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(1,2,11) 125.1419 estimate D2E/DX2 ! ! A6 A(3,2,11) 112.4841 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.9942 estimate D2E/DX2 ! ! A8 A(2,3,14) 102.9974 estimate D2E/DX2 ! ! A9 A(4,3,14) 136.2856 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.994 estimate D2E/DX2 ! ! A11 A(3,4,8) 119.9811 estimate D2E/DX2 ! ! A12 A(5,4,8) 120.0249 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.0047 estimate D2E/DX2 ! ! A14 A(4,5,9) 120.0113 estimate D2E/DX2 ! ! A15 A(6,5,9) 119.984 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A17 A(1,6,10) 120.008 estimate D2E/DX2 ! ! A18 A(5,6,10) 119.992 estimate D2E/DX2 ! ! A19 A(2,11,12) 143.7083 estimate D2E/DX2 ! ! A20 A(2,11,13) 128.57 estimate D2E/DX2 ! ! A21 A(12,11,13) 81.2324 estimate D2E/DX2 ! ! A22 A(3,14,15) 106.2128 estimate D2E/DX2 ! ! A23 A(3,14,16) 161.63 estimate D2E/DX2 ! ! A24 A(15,14,16) 88.1749 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0323 estimate D2E/DX2 ! ! D2 D(6,1,2,11) -161.16 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.9729 estimate D2E/DX2 ! ! D4 D(7,1,2,11) 18.8348 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0149 estimate D2E/DX2 ! ! D6 D(2,1,6,10) 179.9892 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.9798 estimate D2E/DX2 ! ! D8 D(7,1,6,10) -0.0056 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.0568 estimate D2E/DX2 ! ! D10 D(1,2,3,14) 171.7275 estimate D2E/DX2 ! ! D11 D(11,2,3,4) 163.3653 estimate D2E/DX2 ! ! D12 D(11,2,3,14) -24.8504 estimate D2E/DX2 ! ! D13 D(1,2,11,12) 1.5189 estimate D2E/DX2 ! ! D14 D(1,2,11,13) -137.6399 estimate D2E/DX2 ! ! D15 D(3,2,11,12) -160.8947 estimate D2E/DX2 ! ! D16 D(3,2,11,13) 59.9465 estimate D2E/DX2 ! ! D17 D(2,3,4,5) 0.0341 estimate D2E/DX2 ! ! D18 D(2,3,4,8) -179.9964 estimate D2E/DX2 ! ! D19 D(14,3,4,5) -168.3421 estimate D2E/DX2 ! ! D20 D(14,3,4,8) 11.6274 estimate D2E/DX2 ! ! D21 D(2,3,14,15) 17.2758 estimate D2E/DX2 ! ! D22 D(2,3,14,16) -123.1116 estimate D2E/DX2 ! ! D23 D(4,3,14,15) -173.0409 estimate D2E/DX2 ! ! D24 D(4,3,14,16) 46.5717 estimate D2E/DX2 ! ! D25 D(3,4,5,6) 0.0131 estimate D2E/DX2 ! ! D26 D(3,4,5,9) -179.9995 estimate D2E/DX2 ! ! D27 D(8,4,5,6) -179.9563 estimate D2E/DX2 ! ! D28 D(8,4,5,9) 0.0311 estimate D2E/DX2 ! ! D29 D(4,5,6,1) -0.0376 estimate D2E/DX2 ! ! D30 D(4,5,6,10) 179.9881 estimate D2E/DX2 ! ! D31 D(9,5,6,1) 179.975 estimate D2E/DX2 ! ! D32 D(9,5,6,10) 0.0007 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 82 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.089493 -2.672968 -1.432899 2 6 0 1.962099 -1.775183 -0.817259 3 6 0 1.942212 -0.427079 -1.174250 4 6 0 1.050232 0.023570 -2.148161 5 6 0 0.178192 -0.874143 -2.763950 6 6 0 0.197532 -2.222449 -2.406031 7 1 0 1.105025 -3.735711 -1.150980 8 1 0 1.034774 1.086537 -2.429513 9 1 0 -0.524905 -0.519289 -3.531548 10 1 0 -0.490164 -2.929940 -2.891479 11 6 0 3.242995 -2.164140 -0.058252 12 1 0 3.856367 -2.991775 0.231048 13 1 0 3.613237 -1.776855 0.867940 14 6 0 2.874620 0.220559 -0.133682 15 1 0 3.445195 -0.577324 0.293782 16 1 0 3.240482 0.854595 0.646730 --------------------------------------------------------------------- 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 3.889745 3.413024 2.165678 1.099680 2.165606 9 H 3.413055 3.889707 3.413506 2.165528 1.099761 10 H 2.165365 3.413128 3.889684 3.412999 2.165471 11 C 2.605020 1.538855 2.440260 3.736577 4.286946 12 H 3.244372 2.483405 3.495214 4.756821 5.194550 13 H 3.530745 2.359270 2.963910 4.348263 5.079867 14 C 3.639662 2.298468 1.540000 2.724944 3.922678 15 H 3.594786 2.206548 2.106336 3.472753 4.484544 16 H 4.625506 3.270055 2.577627 3.646809 4.898866 6 7 8 9 10 6 C 0.000000 7 H 2.165331 0.000000 8 H 3.413344 4.989355 0.000000 9 H 2.165516 4.320781 2.495147 0.000000 10 H 1.099604 2.494641 4.320988 2.494420 0.000000 11 C 3.845817 2.869635 4.589773 5.382043 4.748695 12 H 4.575273 3.167542 5.627842 6.282186 5.352227 13 H 4.752313 3.768857 5.071556 6.169375 5.683374 14 C 4.277693 4.451790 3.066886 4.863089 5.371485 15 H 4.532411 4.187976 3.999363 5.513458 5.582808 16 H 5.295951 5.372415 3.792389 5.789966 6.384305 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.393117 0.000000 14 C 2.414162 3.378749 2.353394 0.000000 15 H 1.637925 2.450015 1.340436 1.070000 0.000000 16 H 3.099962 3.917483 2.666910 1.070000 1.488916 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.612222 -1.387422 -0.140187 2 6 0 -0.533252 -0.592827 -0.085606 3 6 0 -0.416753 0.790976 0.043770 4 6 0 0.845660 1.380676 0.119822 5 6 0 1.990807 0.586165 0.065725 6 6 0 1.874116 -0.797955 -0.064684 7 1 0 0.520162 -2.478371 -0.242639 8 1 0 0.937265 2.471771 0.221888 9 1 0 2.985879 1.050617 0.125645 10 1 0 2.777031 -1.424086 -0.107508 11 6 0 -1.946811 -1.098552 0.252285 12 1 0 -2.509888 -1.966424 0.525495 13 1 0 -2.875635 -0.843743 -0.213823 14 6 0 -1.863876 1.280151 -0.151533 15 1 0 -2.490142 0.423987 -0.011274 16 1 0 -2.717344 1.798979 -0.535343 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9011646 2.0706583 1.3703238 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.156932489292 -2.621846920702 -0.264914849600 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.007700951400 -1.120281312763 -0.161771645601 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 -0.787549899633 1.494727893329 0.082714180081 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 1.598064964113 2.609099281086 0.226431447236 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 3.762079894991 1.107690809931 0.124201793929 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 3.541566381483 -1.507915900388 -0.122235350173 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 0.982963956879 -4.683443159385 -0.458520986500 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 1.771173587002 4.670969351780 0.419306726247 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 5.642493244452 1.985377934018 0.237435150902 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 5.247827481102 -2.691132862346 -0.203160395380 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 29 - 32 -3.678939135927 -2.075963026484 0.476749902505 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 33 - 33 -4.743000933167 -3.716001977964 0.993041405322 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 34 - 34 -5.434163466278 -1.594443064377 -0.404066942156 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 35 - 38 -3.522215467651 2.419135540045 -0.286355152132 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 39 - 39 -4.705687059224 0.801218442992 -0.021305383952 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 -5.135036462378 3.399577150956 -1.011651531949 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 187.1216510269 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.298881281676 A.U. after 18 cycles NFock= 17 Conv=0.81D-08 -V/T= 1.0121 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.10648 -1.02228 -0.95208 -0.89092 -0.82737 Alpha occ. eigenvalues -- -0.76841 -0.73480 -0.63999 -0.57544 -0.57335 Alpha occ. eigenvalues -- -0.52663 -0.52408 -0.49602 -0.49047 -0.45424 Alpha occ. eigenvalues -- -0.43313 -0.40088 -0.37161 -0.35342 -0.27867 Alpha virt. eigenvalues -- -0.05772 0.02191 0.02644 0.09322 0.12774 Alpha virt. eigenvalues -- 0.14660 0.16724 0.17481 0.17923 0.18320 Alpha virt. eigenvalues -- 0.18455 0.20205 0.20707 0.21232 0.21439 Alpha virt. eigenvalues -- 0.22040 0.22542 0.22965 0.24022 0.25544 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.10648 -1.02228 -0.95208 -0.89092 -0.82737 1 1 C 1S 0.34137 -0.11879 -0.47833 -0.16693 0.01541 2 1PX -0.00225 -0.14634 -0.02041 0.17149 -0.22284 3 1PY 0.14052 -0.02534 -0.00933 -0.03630 -0.01156 4 1PZ 0.01368 -0.00201 -0.00237 0.00072 0.00582 5 2 C 1S 0.40716 0.26241 -0.21017 -0.24982 0.19003 6 1PX 0.09118 -0.17457 -0.08668 -0.17980 -0.07101 7 1PY 0.08305 0.08387 0.18796 -0.04339 -0.20793 8 1PZ 0.01508 0.01987 0.00538 0.00247 0.02290 9 3 C 1S 0.40403 0.23756 0.26244 -0.25309 -0.23049 10 1PX 0.07436 -0.20163 0.10995 -0.14503 0.14959 11 1PY -0.10331 -0.07835 0.14606 0.06499 -0.08501 12 1PZ -0.01306 -0.02081 0.00675 -0.00048 0.02914 13 4 C 1S 0.33993 -0.15943 0.47900 -0.10576 0.14544 14 1PX -0.02294 -0.13207 -0.00819 0.20076 0.17925 15 1PY -0.13798 0.04887 -0.00984 0.00170 0.00855 16 1PZ -0.01438 0.00111 -0.00344 0.00361 0.01154 17 5 C 1S 0.33005 -0.33836 0.21698 0.35330 0.14025 18 1PX -0.12210 0.03825 -0.09396 0.11204 -0.04258 19 1PY -0.05528 0.05780 0.19238 -0.10780 0.17915 20 1PZ -0.00760 0.00601 0.01565 -0.00808 0.01855 21 6 C 1S 0.33089 -0.32503 -0.27478 0.30442 -0.24278 22 1PX -0.11073 0.01845 0.11410 0.14605 -0.02107 23 1PY 0.07483 -0.07279 0.15822 0.12007 0.08692 24 1PZ 0.00490 -0.00558 0.01654 0.01385 0.01113 25 7 H 1S 0.09301 -0.03369 -0.20939 -0.06123 0.02507 26 8 H 1S 0.09215 -0.05220 0.20952 -0.03578 0.07769 27 9 H 1S 0.09047 -0.12417 0.09619 0.18892 0.08338 28 10 H 1S 0.09104 -0.11935 -0.12243 0.16491 -0.14547 29 11 C 1S 0.14428 0.34587 -0.10512 0.27533 0.45235 30 1PX 0.05816 0.00714 -0.05189 -0.16307 -0.02074 31 1PY 0.05080 0.08854 0.02026 0.00798 -0.10139 32 1PZ -0.02276 -0.04787 0.01335 -0.02283 -0.02496 33 12 H 1S 0.04026 0.12945 -0.04676 0.16918 0.27484 34 13 H 1S 0.06968 0.21247 -0.03045 0.23981 0.21825 35 14 C 1S 0.15586 0.36973 0.10065 0.24227 -0.41978 36 1PX 0.05714 0.00612 0.06259 -0.15582 -0.03181 37 1PY -0.06613 -0.12101 0.00383 -0.03959 -0.00883 38 1PZ 0.00886 0.01045 0.00602 -0.01265 0.00936 39 15 H 1S 0.10799 0.28021 0.01801 0.23563 -0.11469 40 16 H 1S 0.04440 0.14924 0.02906 0.17038 -0.20621 6 7 8 9 10 O O O O O Eigenvalues -- -0.76841 -0.73480 -0.63999 -0.57544 -0.57335 1 1 C 1S 0.30571 0.16656 0.04932 -0.00228 0.18721 2 1PX 0.12716 -0.25427 -0.03426 0.37610 0.05272 3 1PY -0.17261 -0.02368 -0.30319 0.00220 -0.23557 4 1PZ -0.01758 -0.01159 -0.01814 0.00539 -0.05565 5 2 C 1S -0.27525 0.14491 0.08624 -0.02894 -0.21999 6 1PX 0.08080 0.10474 -0.23116 -0.16386 0.13653 7 1PY -0.19019 -0.18189 -0.06402 0.27995 0.12542 8 1PZ -0.02419 -0.03035 0.02243 0.02312 -0.06161 9 3 C 1S -0.08167 -0.24815 0.08748 -0.09335 0.20972 10 1PX 0.12744 -0.11454 -0.22023 -0.16412 -0.17081 11 1PY 0.30388 -0.07012 0.09660 -0.29027 0.08407 12 1PZ 0.02071 -0.02321 0.00540 -0.00416 -0.05495 13 4 C 1S 0.32741 -0.01733 0.05958 0.04290 -0.17704 14 1PX -0.06696 0.30767 0.01306 0.38161 0.00674 15 1PY 0.17028 0.02501 0.31589 -0.00665 -0.23301 16 1PZ 0.01172 0.00405 0.03142 0.01704 -0.04874 17 5 C 1S -0.21310 0.22103 0.03691 -0.03059 0.19001 18 1PX -0.15707 0.03754 0.31191 -0.24436 0.14589 19 1PY 0.15574 0.21609 0.15511 0.28068 0.12057 20 1PZ 0.01159 0.01861 0.02170 0.02670 -0.00610 21 6 C 1S -0.01686 -0.25848 0.04769 0.02151 -0.18816 22 1PX -0.17209 -0.08527 0.28518 -0.24516 -0.19519 23 1PY -0.25877 0.10795 -0.21150 -0.26495 0.07675 24 1PZ -0.02809 0.00614 -0.01023 -0.02699 -0.01787 25 7 H 1S 0.23123 0.10222 0.21835 -0.02809 0.25576 26 8 H 1S 0.24297 0.02173 0.23301 0.03756 -0.25262 27 9 H 1S -0.13899 0.17607 0.24419 -0.08553 0.22439 28 10 H 1S -0.00256 -0.19617 0.25473 -0.02333 -0.23863 29 11 C 1S 0.06869 -0.24410 0.02839 -0.03398 -0.05353 30 1PX -0.17836 0.17674 0.23508 -0.00835 -0.28588 31 1PY -0.08153 0.08411 0.05862 0.22997 -0.11680 32 1PZ 0.00949 -0.01484 -0.02050 -0.05509 0.03768 33 12 H 1S 0.11973 -0.21800 -0.08498 -0.14933 0.12999 34 13 H 1S 0.12359 -0.17834 -0.11083 0.05165 0.09174 35 14 C 1S 0.17102 0.28468 -0.01630 -0.11462 0.05020 36 1PX -0.11894 -0.22171 0.26411 0.00122 0.30809 37 1PY 0.07429 0.04725 -0.06304 -0.24677 -0.06790 38 1PZ -0.02356 -0.05140 0.05844 0.06353 0.05478 39 15 H 1S 0.10568 0.13362 -0.08033 0.11033 -0.04698 40 16 H 1S 0.16511 0.26707 -0.16509 -0.17363 -0.15904 11 12 13 14 15 O O O O O Eigenvalues -- -0.52663 -0.52408 -0.49602 -0.49047 -0.45424 1 1 C 1S 0.04508 -0.00171 0.00109 0.07143 -0.01465 2 1PX 0.04783 0.05271 0.12392 -0.08373 -0.35420 3 1PY 0.44693 -0.12539 0.07542 -0.05870 -0.02521 4 1PZ -0.00037 0.07692 0.34043 0.12164 0.06456 5 2 C 1S 0.02455 -0.07013 -0.01069 -0.07142 -0.00805 6 1PX 0.17157 -0.32149 0.03955 0.08792 0.31851 7 1PY -0.04807 -0.24345 0.06354 -0.03732 -0.02259 8 1PZ -0.06389 0.11978 0.36845 0.10945 -0.00019 9 3 C 1S -0.04636 -0.03638 0.05930 -0.02940 -0.02203 10 1PX -0.29086 -0.20711 -0.01699 0.14006 -0.24297 11 1PY 0.09481 0.26946 -0.06969 0.03723 -0.04981 12 1PZ -0.06472 0.08588 0.32418 0.23398 0.05812 13 4 C 1S -0.04146 0.02343 -0.04382 0.00555 0.03380 14 1PX 0.05979 0.05357 0.00555 -0.22279 0.28504 15 1PY 0.45196 -0.08301 -0.05197 0.12156 -0.01569 16 1PZ 0.00090 0.04925 0.30420 0.20355 0.12291 17 5 C 1S -0.03117 0.05856 0.00482 0.00408 -0.02714 18 1PX 0.15566 -0.32750 0.11061 0.17453 -0.32074 19 1PY -0.06196 -0.25632 0.13387 -0.20925 -0.03446 20 1PZ -0.03860 0.02614 0.32459 0.16274 0.12329 21 6 C 1S 0.05434 0.04229 -0.01550 -0.02959 0.01338 22 1PX -0.27483 -0.18281 -0.10222 -0.03430 0.35825 23 1PY 0.10913 0.28008 -0.17422 0.18656 0.00365 24 1PZ -0.03007 0.08914 0.29911 0.16716 0.11636 25 7 H 1S -0.29638 0.07979 -0.08479 0.07716 0.03311 26 8 H 1S 0.30691 -0.04120 -0.04081 0.09489 0.03435 27 9 H 1S 0.06569 -0.26426 0.13690 0.06286 -0.26196 28 10 H 1S -0.18201 -0.20879 -0.00612 -0.12728 0.24718 29 11 C 1S -0.01650 0.11741 0.05976 -0.09366 -0.13946 30 1PX -0.11052 0.33082 0.07260 -0.14554 -0.24984 31 1PY -0.09161 0.03358 -0.17116 0.35463 -0.12524 32 1PZ 0.01951 0.02488 0.26413 -0.10464 0.08356 33 12 H 1S 0.08174 -0.05503 0.16669 -0.24369 0.09717 34 13 H 1S 0.02423 -0.14510 -0.13746 0.18502 0.03312 35 14 C 1S 0.07175 0.09552 0.06413 -0.13588 0.09334 36 1PX 0.24593 0.24271 -0.04286 -0.14914 0.16192 37 1PY -0.01859 -0.01174 0.17004 -0.32588 -0.14766 38 1PZ 0.03121 0.08582 0.08453 0.20158 0.13211 39 15 H 1S -0.05444 -0.05079 -0.08589 0.27565 0.05782 40 16 H 1S -0.10129 -0.09704 0.11402 -0.19105 -0.13300 16 17 18 19 20 O O O O O Eigenvalues -- -0.43313 -0.40088 -0.37161 -0.35342 -0.27867 1 1 C 1S -0.00942 0.00006 0.01029 0.02740 0.03099 2 1PX 0.05829 0.00007 -0.03247 -0.06835 -0.04618 3 1PY -0.33674 0.01867 -0.03508 -0.00818 0.04649 4 1PZ -0.01251 -0.09467 0.53227 0.12335 -0.24727 5 2 C 1S 0.01904 -0.06079 -0.03391 -0.00237 -0.04873 6 1PX -0.03331 0.06161 0.04834 0.08390 0.05887 7 1PY 0.37580 -0.02279 -0.02981 0.02474 -0.02235 8 1PZ 0.03572 0.24284 0.16627 0.39584 0.18014 9 3 C 1S 0.01475 -0.00844 -0.02650 0.02160 -0.02879 10 1PX -0.02920 0.05021 0.04358 -0.08983 0.00778 11 1PY -0.37360 -0.02461 0.03745 -0.00566 0.06206 12 1PZ -0.04167 0.18243 -0.39815 0.29705 -0.18625 13 4 C 1S -0.00726 0.01468 0.00829 -0.02761 0.00268 14 1PX 0.05358 -0.04547 -0.00920 0.07882 -0.00659 15 1PY 0.31479 0.01115 0.03790 0.03141 -0.02789 16 1PZ 0.02364 -0.18888 -0.46892 -0.16811 0.23442 17 5 C 1S -0.00125 -0.00797 -0.00610 0.00686 -0.00094 18 1PX -0.00957 0.03957 0.01396 -0.03552 -0.00633 19 1PY -0.29307 0.03186 0.01248 0.04065 -0.01667 20 1PZ -0.02753 -0.37296 -0.15126 -0.38480 0.21275 21 6 C 1S -0.00344 -0.00694 -0.00545 -0.00988 -0.00843 22 1PX -0.01328 0.00877 0.00810 0.05079 0.02553 23 1PY 0.28950 0.02795 -0.03767 0.02992 0.02195 24 1PZ 0.04106 -0.32063 0.39676 -0.19969 -0.20021 25 7 H 1S 0.27270 -0.00688 -0.00419 0.01850 -0.00266 26 8 H 1S 0.26789 -0.00115 -0.00253 0.00453 -0.00856 27 9 H 1S -0.11637 0.02067 0.00498 -0.03239 -0.00239 28 10 H 1S -0.15649 -0.00126 0.00839 0.02698 0.01396 29 11 C 1S -0.02549 -0.00155 0.00720 0.04661 0.11022 30 1PX -0.06673 0.13733 -0.00713 -0.17531 -0.04313 31 1PY -0.13859 -0.18256 0.07333 0.36355 0.35506 32 1PZ 0.12608 0.41407 0.14277 0.00442 0.53514 33 12 H 1S 0.13136 0.17043 -0.01255 -0.17029 -0.04511 34 13 H 1S -0.06194 -0.25045 -0.00956 0.23254 -0.00377 35 14 C 1S -0.05545 0.01858 -0.02403 -0.00802 -0.04529 36 1PX -0.14127 -0.17038 0.02560 0.12625 0.12322 37 1PY 0.11594 -0.34744 -0.16310 0.40962 -0.08464 38 1PZ -0.11581 0.25738 -0.23601 0.08711 -0.50940 39 15 H 1S -0.09057 0.23414 0.06454 -0.18711 -0.00132 40 16 H 1S 0.13434 -0.12900 -0.04615 0.10362 0.00783 21 22 23 24 25 V V V V V Eigenvalues -- -0.05772 0.02191 0.02644 0.09322 0.12774 1 1 C 1S 0.00372 -0.00369 -0.00999 0.00146 -0.06859 2 1PX 0.00093 0.01119 0.00497 -0.04324 0.13946 3 1PY 0.02289 -0.00403 -0.05512 -0.03311 -0.08610 4 1PZ -0.28650 0.00954 0.50063 0.37236 0.05154 5 2 C 1S 0.03580 -0.04892 0.04371 0.07805 0.01466 6 1PX -0.01710 0.07342 -0.02953 -0.12883 0.10336 7 1PY 0.04285 -0.00103 0.02373 -0.00969 -0.11985 8 1PZ -0.20288 0.49362 -0.23301 -0.38410 -0.11406 9 3 C 1S -0.03257 -0.00274 -0.04834 0.04691 -0.28773 10 1PX 0.02970 0.04183 0.06109 -0.12271 0.36569 11 1PY 0.02034 -0.02934 0.01675 0.06089 -0.36341 12 1PZ -0.15403 -0.34606 -0.41334 0.38659 0.16049 13 4 C 1S 0.00036 -0.00531 0.00849 0.00046 0.11781 14 1PX 0.00559 0.01957 -0.01936 -0.02680 0.03687 15 1PY 0.02606 0.02526 -0.04740 0.04293 -0.13228 16 1PZ -0.31555 -0.23011 0.45070 -0.36779 -0.09976 17 5 C 1S -0.00075 -0.00964 -0.00421 0.02336 -0.08875 18 1PX -0.00274 0.00149 0.00983 -0.03858 0.13646 19 1PY -0.02454 -0.05396 0.00778 -0.01312 -0.17135 20 1PZ 0.23649 0.51503 -0.15309 0.37392 0.04460 21 6 C 1S -0.00164 -0.00936 0.00114 0.02441 -0.04047 22 1PX -0.00237 0.02048 0.00100 -0.02795 0.04356 23 1PY -0.02530 0.04577 0.02877 0.02386 -0.06439 24 1PZ 0.27299 -0.40779 -0.35125 -0.37897 -0.05479 25 7 H 1S 0.00619 0.00952 0.00476 -0.01145 -0.02681 26 8 H 1S -0.00236 0.01314 0.00129 -0.02209 0.08422 27 9 H 1S -0.00013 -0.00119 0.00452 0.00451 0.03101 28 10 H 1S 0.00107 -0.00025 -0.00438 0.00561 -0.07636 29 11 C 1S 0.09637 -0.02099 0.02713 -0.05005 0.02648 30 1PX -0.03458 0.06550 -0.02642 -0.12083 0.04124 31 1PY 0.26141 -0.13409 0.09549 0.06829 0.00974 32 1PZ 0.40580 -0.26002 0.16146 0.14552 0.02468 33 12 H 1S -0.01695 -0.02952 0.00210 0.04503 -0.01038 34 13 H 1S -0.02090 0.05863 -0.01932 -0.04847 -0.00256 35 14 C 1S 0.00711 0.03920 0.03059 -0.09991 0.39817 36 1PX -0.05357 -0.02004 -0.01945 -0.06223 0.42553 37 1PY 0.26760 0.03684 0.13588 -0.06250 0.10601 38 1PZ 0.54368 0.18825 0.31548 -0.13975 -0.07120 39 15 H 1S -0.01803 0.01087 0.01017 -0.03513 0.10591 40 16 H 1S -0.00572 -0.03205 -0.03535 0.07560 -0.23870 26 27 28 29 30 V V V V V Eigenvalues -- 0.14660 0.16724 0.17481 0.17923 0.18320 1 1 C 1S 0.10515 0.01220 -0.09003 0.03039 0.05739 2 1PX 0.16576 0.12413 0.33475 0.25709 -0.38271 3 1PY 0.14432 -0.17185 -0.08888 0.00521 0.10737 4 1PZ 0.08508 0.00410 -0.04013 0.01290 0.00060 5 2 C 1S -0.15637 -0.11683 0.48640 -0.13558 -0.25425 6 1PX 0.36073 0.19126 -0.08045 0.06029 -0.35659 7 1PY 0.31194 -0.31119 -0.13021 -0.39951 -0.05164 8 1PZ -0.15406 -0.07711 0.10407 -0.05929 0.01579 9 3 C 1S 0.07559 0.36962 0.02626 0.11976 0.25072 10 1PX 0.18522 -0.04119 0.13945 -0.10911 0.29239 11 1PY 0.24305 -0.07906 0.27056 -0.39159 -0.09717 12 1PZ 0.10007 -0.02414 -0.00695 -0.03147 -0.00722 13 4 C 1S -0.11571 -0.02396 0.04975 -0.00871 0.00888 14 1PX 0.25189 0.32627 0.21492 -0.23466 0.40524 15 1PY 0.13766 -0.13540 0.12082 0.03478 0.00862 16 1PZ -0.02006 -0.00187 0.02587 -0.00128 0.01095 17 5 C 1S -0.04930 0.06706 -0.02289 -0.12358 -0.27107 18 1PX 0.08885 0.19020 0.19055 -0.06449 0.26228 19 1PY 0.14837 -0.32996 0.12177 0.42944 0.10610 20 1PZ 0.04475 -0.02599 0.00737 0.03913 0.01199 21 6 C 1S -0.06546 -0.09058 0.11950 0.11591 0.25803 22 1PX 0.21846 0.09544 0.21131 0.17356 -0.17926 23 1PY 0.23423 -0.28779 0.08044 0.41692 0.15379 24 1PZ -0.01119 -0.03418 0.02510 0.03755 0.01320 25 7 H 1S 0.13032 -0.22310 0.01532 0.00397 0.03336 26 8 H 1S -0.09545 0.16405 -0.21259 -0.00693 -0.05393 27 9 H 1S -0.15764 -0.10466 -0.22964 -0.03045 -0.07183 28 10 H 1S 0.00938 -0.20164 -0.25150 0.00555 0.03290 29 11 C 1S 0.30526 0.09578 -0.28620 0.03744 -0.03548 30 1PX 0.37273 0.10171 -0.22128 0.01207 -0.12224 31 1PY 0.06010 -0.03032 -0.05415 -0.05501 0.02205 32 1PZ -0.08205 0.05965 0.07579 0.08145 -0.01378 33 12 H 1S -0.04262 -0.13584 0.08686 -0.14507 0.02607 34 13 H 1S -0.03593 0.10412 0.07657 0.10743 -0.09591 35 14 C 1S -0.01595 -0.16647 -0.00215 -0.01798 0.02934 36 1PX 0.01786 -0.07256 -0.01764 0.03698 0.06423 37 1PY 0.04297 -0.10659 0.03002 -0.08730 -0.02397 38 1PZ -0.04405 0.05284 -0.02185 0.05258 0.02765 39 15 H 1S 0.09409 -0.07141 0.07331 -0.10590 -0.00616 40 16 H 1S -0.03648 0.21451 -0.05456 0.13576 0.04544 31 32 33 34 35 V V V V V Eigenvalues -- 0.18455 0.20205 0.20707 0.21232 0.21439 1 1 C 1S 0.31822 0.25250 0.16352 -0.22951 -0.00040 2 1PX 0.13006 0.12590 0.02040 0.22867 0.00744 3 1PY 0.27201 0.01538 0.21239 0.19039 0.05035 4 1PZ 0.02008 -0.00525 0.02629 0.01237 0.00252 5 2 C 1S -0.07132 -0.05278 -0.03778 0.18338 -0.04121 6 1PX -0.16475 -0.17602 -0.26441 0.01895 -0.00507 7 1PY 0.12400 -0.12537 0.06929 -0.10248 -0.07569 8 1PZ 0.04085 0.03236 -0.02042 0.02181 0.00331 9 3 C 1S -0.19937 0.13947 0.01762 0.01414 0.15531 10 1PX -0.24477 0.20041 -0.08647 0.14305 -0.14075 11 1PY -0.03813 -0.07667 0.01092 0.14992 0.03515 12 1PZ -0.02801 -0.00927 0.01404 0.00422 -0.00602 13 4 C 1S 0.36655 -0.31730 0.02671 -0.20277 -0.19808 14 1PX -0.01675 -0.07884 0.01711 0.16825 0.02250 15 1PY 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0.00059 -0.14563 35 14 C 1S -0.00536 0.05102 -0.01235 -0.04413 -0.03156 36 1PX -0.03107 0.01521 -0.09050 0.10697 -0.22433 37 1PY -0.12718 0.06126 0.19455 -0.18545 0.31132 38 1PZ 0.05199 -0.01681 -0.08413 0.07662 -0.13600 39 15 H 1S -0.18385 0.05905 0.16525 -0.10052 0.24357 40 16 H 1S 0.11386 -0.07860 -0.21169 0.23686 -0.35067 36 37 38 39 40 V V V V V Eigenvalues -- 0.22040 0.22542 0.22965 0.24022 0.25544 1 1 C 1S 0.22141 -0.23634 -0.25831 -0.00543 0.00874 2 1PX 0.16411 0.00409 0.07616 -0.02972 -0.02433 3 1PY -0.19651 -0.22523 0.35375 0.04433 0.03722 4 1PZ -0.01700 -0.02101 0.03247 0.00311 0.00941 5 2 C 1S 0.02002 0.07739 -0.11505 -0.08227 -0.10112 6 1PX -0.00493 0.26780 0.02533 -0.00162 0.00200 7 1PY -0.08172 -0.07021 -0.26830 -0.01820 -0.02476 8 1PZ 0.00277 -0.00870 -0.01934 -0.00530 -0.03527 9 3 C 1S 0.12993 -0.02729 0.19940 -0.04578 0.05575 10 1PX -0.03876 -0.26591 -0.09771 -0.07117 0.04304 11 1PY 0.00316 0.00662 -0.19289 -0.09131 -0.03595 12 1PZ -0.00687 -0.01001 -0.02128 -0.01572 0.00377 13 4 C 1S 0.16656 0.20161 0.16021 0.07221 -0.02476 14 1PX 0.19358 -0.00791 0.02199 -0.06100 0.01781 15 1PY 0.14959 -0.21584 0.26267 -0.00645 0.03760 16 1PZ 0.01866 -0.01820 0.02495 0.00093 0.00216 17 5 C 1S -0.29784 -0.03085 0.11695 0.02065 0.01300 18 1PX -0.17682 0.39505 -0.01917 0.03271 -0.01850 19 1PY -0.21096 0.09256 -0.17447 0.00144 -0.00603 20 1PZ -0.02305 0.01439 -0.01634 -0.00002 -0.00067 21 6 C 1S -0.22822 0.02219 -0.12332 0.00490 -0.00159 22 1PX -0.02499 -0.38962 -0.00913 -0.00333 0.01118 23 1PY 0.23359 0.16731 -0.18022 -0.02016 -0.01830 24 1PZ 0.02137 0.00895 -0.01735 -0.00150 -0.00248 25 7 H 1S -0.32612 -0.02935 0.47470 0.03416 0.01802 26 8 H 1S -0.26449 0.04448 -0.31805 -0.03698 -0.01055 27 9 H 1S 0.41334 -0.30454 0.00060 -0.03361 0.00546 28 10 H 1S 0.28138 0.32175 -0.00207 -0.00908 -0.01191 29 11 C 1S -0.04646 0.04696 0.05036 -0.28007 -0.34769 30 1PX -0.01047 0.03895 -0.06804 0.24085 0.37111 31 1PY 0.03426 0.11788 0.06262 0.09908 0.25533 32 1PZ -0.01853 -0.07419 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1S 0.82482 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.205213 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.868711 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.961087 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.138407 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.163495 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.109213 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 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 0.838067 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.842141 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847248 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.852573 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.510181 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.833627 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.846255 0.000000 0.000000 0.000000 14 C 0.000000 4.352002 0.000000 0.000000 15 H 0.000000 0.000000 0.806960 0.000000 16 H 0.000000 0.000000 0.000000 0.824819 Mulliken charges: 1 1 C -0.205213 2 C 0.131289 3 C 0.038913 4 C -0.138407 5 C -0.163495 6 C -0.109213 7 H 0.161933 8 H 0.157859 9 H 0.152752 10 H 0.147427 11 C -0.510181 12 H 0.166373 13 H 0.153745 14 C -0.352002 15 H 0.193040 16 H 0.175181 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043280 2 C 0.131289 3 C 0.038913 4 C 0.019452 5 C -0.010743 6 C 0.038214 11 C -0.190064 14 C 0.016219 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2174 Y= -0.0621 Z= -0.8809 Tot= 0.9094 N-N= 1.871216510269D+02 E-N=-3.241762960175D+02 KE=-2.462869782033D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.106475 -1.095421 2 O -1.022284 -1.029430 3 O -0.952084 -0.946858 4 O -0.890922 -0.892518 5 O -0.827367 -0.839952 6 O -0.768408 -0.751972 7 O -0.734801 -0.729509 8 O -0.639992 -0.617974 9 O -0.575436 -0.513016 10 O -0.573350 -0.582525 11 O -0.526627 -0.504464 12 O -0.524084 -0.495339 13 O -0.496020 -0.484042 14 O -0.490474 -0.488877 15 O -0.454241 -0.429461 16 O -0.433133 -0.420068 17 O -0.400882 -0.411869 18 O -0.371608 -0.382343 19 O -0.353416 -0.376452 20 O -0.278667 -0.322258 21 V -0.057716 -0.309531 22 V 0.021905 -0.259055 23 V 0.026444 -0.259983 24 V 0.093220 -0.222980 25 V 0.127742 -0.227574 26 V 0.146601 -0.196976 27 V 0.167239 -0.204685 28 V 0.174814 -0.216694 29 V 0.179231 -0.153293 30 V 0.183201 -0.169293 31 V 0.184551 -0.194637 32 V 0.202046 -0.237120 33 V 0.207073 -0.216533 34 V 0.212316 -0.221048 35 V 0.214388 -0.219821 36 V 0.220399 -0.219688 37 V 0.225419 -0.165940 38 V 0.229653 -0.195220 39 V 0.240220 -0.216590 40 V 0.255443 -0.208971 Total kinetic energy from orbitals=-2.462869782033D+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 -0.033120802 -0.026983012 -0.029381723 2 6 0.137471915 -0.070791623 0.055120011 3 6 0.076406976 0.094186911 0.114493978 4 6 -0.030600874 0.013606621 -0.028647095 5 6 0.012125350 0.047603593 -0.001903536 6 6 0.011314179 -0.041544281 0.023738989 7 1 0.001109972 0.004925451 -0.001506671 8 1 0.000500271 -0.004423902 0.001875040 9 1 0.003943571 -0.001472837 0.003588381 10 1 0.002876384 0.003260611 0.002674292 11 6 -0.100874120 -0.037626337 -0.022714799 12 1 -0.013294574 -0.027190568 -0.034159420 13 1 -0.003182775 0.022962243 0.010679667 14 6 -0.072336954 -0.018302044 -0.077924075 15 1 0.031792097 0.009709816 0.008207191 16 1 -0.024130615 0.032079359 -0.024140230 ------------------------------------------------------------------- Cartesian Forces: Max 0.137471915 RMS 0.044296998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.189928765 RMS 0.046812845 Search for a local minimum. Step number 1 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00252 0.00461 0.00804 0.01612 Eigenvalues --- 0.01800 0.02152 0.02153 0.02154 0.02155 Eigenvalues --- 0.02155 0.02156 0.02157 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22398 0.23787 0.24046 Eigenvalues --- 0.24653 0.28519 0.28621 0.33709 0.33718 Eigenvalues --- 0.33725 0.33726 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.42173 0.42308 0.46412 0.46453 Eigenvalues --- 0.46466 0.46497 RFO step: Lambda=-2.85741026D-01 EMin= 2.36824094D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.421 Iteration 1 RMS(Cart)= 0.16477869 RMS(Int)= 0.00784655 Iteration 2 RMS(Cart)= 0.01021104 RMS(Int)= 0.00024343 Iteration 3 RMS(Cart)= 0.00004076 RMS(Int)= 0.00024224 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00024224 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 0.04041 0.00000 0.02370 0.02369 2.66016 R2 2.63584 -0.03142 0.00000 -0.01853 -0.01857 2.61727 R3 2.07796 -0.00513 0.00000 -0.00347 -0.00347 2.07449 R4 2.63562 0.14838 0.00000 0.08518 0.08521 2.72084 R5 2.90801 -0.10989 0.00000 -0.08097 -0.08097 2.82704 R6 2.63697 0.03589 0.00000 0.02107 0.02112 2.65809 R7 2.91018 -0.09270 0.00000 -0.06843 -0.06843 2.84175 R8 2.63584 -0.02894 0.00000 -0.01724 -0.01723 2.61861 R9 2.07809 -0.00476 0.00000 -0.00322 -0.00322 2.07487 R10 2.63643 0.01999 0.00000 0.00935 0.00931 2.64574 R11 2.07825 -0.00550 0.00000 -0.00372 -0.00372 2.07452 R12 2.07795 -0.00508 0.00000 -0.00343 -0.00343 2.07452 R13 2.02201 0.00417 0.00000 0.00267 0.00267 2.02468 R14 2.02201 0.01645 0.00000 0.01054 0.01054 2.03255 R15 2.02201 0.01299 0.00000 0.00832 0.00832 2.03033 R16 2.02201 -0.00685 0.00000 -0.00439 -0.00439 2.01762 A1 2.09437 0.02385 0.00000 0.01937 0.01924 2.11361 A2 2.09435 -0.01268 0.00000 -0.01041 -0.01034 2.08400 A3 2.09447 -0.01116 0.00000 -0.00897 -0.00890 2.08557 A4 2.09455 -0.02799 0.00000 -0.01806 -0.01785 2.07669 A5 2.18414 -0.10803 0.00000 -0.08910 -0.08913 2.09500 A6 1.96322 0.13648 0.00000 0.10831 0.10840 2.07161 A7 2.09429 -0.04192 0.00000 -0.02907 -0.02888 2.06542 A8 1.79764 0.18993 0.00000 0.14887 0.14888 1.94653 A9 2.37863 -0.14890 0.00000 -0.12037 -0.12041 2.25822 A10 2.09429 0.02982 0.00000 0.02402 0.02401 2.11830 A11 2.09407 -0.01572 0.00000 -0.01278 -0.01278 2.08129 A12 2.09483 -0.01409 0.00000 -0.01124 -0.01124 2.08359 A13 2.09448 0.00979 0.00000 0.00316 0.00307 2.09755 A14 2.09459 -0.00531 0.00000 -0.00198 -0.00193 2.09266 A15 2.09411 -0.00447 0.00000 -0.00118 -0.00114 2.09298 A16 2.09440 0.00646 0.00000 0.00056 0.00040 2.09480 A17 2.09453 -0.00337 0.00000 -0.00041 -0.00033 2.09420 A18 2.09426 -0.00309 0.00000 -0.00015 -0.00007 2.09418 A19 2.50818 -0.04845 0.00000 -0.04550 -0.04544 2.46274 A20 2.24397 0.00278 0.00000 0.00296 0.00303 2.24700 A21 1.41777 0.04081 0.00000 0.03895 0.03902 1.45680 A22 1.85376 0.05637 0.00000 0.05427 0.05482 1.90858 A23 2.82098 -0.06755 0.00000 -0.06309 -0.06263 2.75835 A24 1.53894 0.00326 0.00000 0.00408 0.00464 1.54359 D1 0.00056 0.00057 0.00000 0.00232 0.00259 0.00316 D2 -2.81277 -0.02641 0.00000 -0.02225 -0.02227 -2.83504 D3 -3.14112 0.00623 0.00000 0.00631 0.00649 -3.13463 D4 0.32873 -0.02075 0.00000 -0.01827 -0.01837 0.31035 D5 0.00026 -0.00250 0.00000 -0.00207 -0.00208 -0.00182 D6 3.14140 0.00102 0.00000 0.00042 0.00035 -3.14143 D7 -3.14124 -0.00817 0.00000 -0.00606 -0.00599 3.13596 D8 -0.00010 -0.00465 0.00000 -0.00356 -0.00355 -0.00365 D9 -0.00099 0.00188 0.00000 -0.00110 -0.00152 -0.00251 D10 2.99721 -0.01589 0.00000 -0.01470 -0.01465 2.98256 D11 2.85126 -0.01399 0.00000 -0.01164 -0.01148 2.83978 D12 -0.43372 -0.03176 0.00000 -0.02524 -0.02461 -0.45833 D13 0.02651 0.00623 0.00000 0.01018 0.00970 0.03621 D14 -2.40227 0.00000 0.00000 0.00124 0.00079 -2.40148 D15 -2.80814 0.00415 0.00000 0.00482 0.00528 -2.80287 D16 1.04626 -0.00208 0.00000 -0.00411 -0.00363 1.04263 D17 0.00060 -0.00235 0.00000 -0.00035 0.00001 0.00060 D18 -3.14153 0.00325 0.00000 0.00355 0.00382 -3.13771 D19 -2.93812 -0.01809 0.00000 -0.01393 -0.01413 -2.95225 D20 0.20294 -0.01249 0.00000 -0.01003 -0.01032 0.19262 D21 0.30152 0.01606 0.00000 0.02313 0.02362 0.32514 D22 -2.14870 -0.01025 0.00000 -0.01507 -0.01445 -2.16315 D23 -3.02013 0.01761 0.00000 0.02584 0.02522 -2.99491 D24 0.81283 -0.00870 0.00000 -0.01236 -0.01285 0.79998 D25 0.00023 0.00041 0.00000 0.00060 0.00052 0.00075 D26 -3.14158 0.00191 0.00000 0.00121 0.00111 -3.14047 D27 -3.14083 -0.00519 0.00000 -0.00330 -0.00330 3.13906 D28 0.00054 -0.00369 0.00000 -0.00269 -0.00271 -0.00217 D29 -0.00066 0.00200 0.00000 0.00060 0.00049 -0.00017 D30 3.14138 -0.00152 0.00000 -0.00189 -0.00194 3.13945 D31 3.14116 0.00049 0.00000 -0.00001 -0.00010 3.14106 D32 0.00001 -0.00303 0.00000 -0.00250 -0.00253 -0.00252 Item Value Threshold Converged? Maximum Force 0.189929 0.000450 NO RMS Force 0.046813 0.000300 NO Maximum Displacement 0.623524 0.001800 NO RMS Displacement 0.164825 0.001200 NO Predicted change in Energy=-1.084602D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.122201 -2.689309 -1.432583 2 6 0 2.012697 -1.811248 -0.786337 3 6 0 1.986333 -0.413232 -1.129692 4 6 0 1.068360 0.017726 -2.104436 5 6 0 0.205280 -0.870890 -2.725433 6 6 0 0.231757 -2.229578 -2.388606 7 1 0 1.131883 -3.755497 -1.171321 8 1 0 1.038041 1.080028 -2.380376 9 1 0 -0.500865 -0.508434 -3.483806 10 1 0 -0.454799 -2.930450 -2.881103 11 6 0 3.208361 -2.352052 -0.068040 12 1 0 3.707327 -3.276630 0.142003 13 1 0 3.608588 -2.060900 0.886902 14 6 0 2.838554 0.400597 -0.195465 15 1 0 3.528888 -0.247370 0.312393 16 1 0 3.084780 1.165641 0.507398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407696 0.000000 3 C 2.453364 1.439804 0.000000 4 C 2.789682 2.444239 1.406601 0.000000 5 C 2.412230 2.812672 2.434747 1.385706 0.000000 6 C 1.385000 2.431875 2.821793 2.414753 1.400066 7 H 1.097773 2.168905 3.450008 3.887409 3.405115 8 H 3.887583 3.442440 2.166401 1.097975 2.149102 9 H 3.405595 3.910455 3.425941 2.154523 1.097791 10 H 2.154830 3.424792 3.919561 3.408074 2.168346 11 C 2.515509 1.496005 2.525763 3.787131 4.274818 12 H 3.083365 2.425063 3.574644 4.781571 5.125827 13 H 3.457894 2.325710 3.068090 4.440895 5.103685 14 C 3.744843 2.433809 1.503787 2.631415 3.866723 15 H 3.847096 2.439622 2.118158 3.459123 4.545715 16 H 4.740875 3.418331 2.525766 3.493615 4.784369 6 7 8 9 10 6 C 0.000000 7 H 2.149520 0.000000 8 H 3.406414 4.985270 0.000000 9 H 2.167610 4.307768 2.471639 0.000000 10 H 1.097786 2.474190 4.308507 2.496305 0.000000 11 C 3.776268 2.738366 4.672939 5.368868 4.654741 12 H 4.424917 2.930366 5.698066 6.206310 5.155803 13 H 4.707483 3.638958 5.210398 6.196842 5.609376 14 C 4.303844 4.597623 2.911581 4.774017 5.399509 15 H 4.700597 4.500444 3.900937 5.542399 5.767764 16 H 5.296612 5.554233 3.540581 5.620417 6.386590 11 12 13 14 15 11 C 0.000000 12 H 1.071415 0.000000 13 H 1.075577 1.429204 0.000000 14 C 2.780301 3.793501 2.797042 0.000000 15 H 2.162672 3.039291 1.904024 1.074403 0.000000 16 H 3.566590 4.500539 3.290740 1.067679 1.493941 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.624197 -1.386725 -0.141990 2 6 0 -0.563866 -0.633906 -0.083862 3 6 0 -0.477303 0.796958 0.050945 4 6 0 0.798517 1.384930 0.122331 5 6 0 1.950770 0.617349 0.064752 6 6 0 1.863935 -0.773701 -0.067998 7 1 0 0.566290 -2.477501 -0.251360 8 1 0 0.881870 2.474533 0.228948 9 1 0 2.934305 1.101419 0.123747 10 1 0 2.778846 -1.378543 -0.115329 11 6 0 -1.862653 -1.307524 0.228264 12 1 0 -2.264982 -2.269382 0.475025 13 1 0 -2.825070 -1.158353 -0.228208 14 6 0 -1.820498 1.449999 -0.124383 15 1 0 -2.593554 0.716302 0.011323 16 1 0 -2.556299 2.107246 -0.532502 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4805753 2.1608715 1.3485389 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 185.8765388765 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_xylylene_minopt_test1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999939 -0.008127 -0.000161 -0.007442 Ang= -1.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.224462018596 A.U. after 16 cycles NFock= 15 Conv=0.42D-08 -V/T= 1.0091 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 -0.032612036 -0.020840370 -0.030863714 2 6 0.134697471 -0.050319997 0.046473388 3 6 0.067824824 0.081340467 0.111286323 4 6 -0.030144044 0.008929601 -0.028705161 5 6 0.011530004 0.048076197 -0.001459701 6 6 0.010963579 -0.042290829 0.022373822 7 1 0.001681919 0.003680682 -0.000530596 8 1 0.001112581 -0.002756933 0.002307564 9 1 0.002761622 -0.001667621 0.002639381 10 1 0.001903506 0.003043711 0.001895777 11 6 -0.091738425 0.022103178 -0.011720835 12 1 -0.017788236 -0.020427851 -0.030276762 13 1 0.002417729 0.037172025 -0.004539612 14 6 -0.053828677 -0.078536627 -0.054251588 15 1 0.014087725 -0.014050817 0.004231040 16 1 -0.022869542 0.026545185 -0.028859326 ------------------------------------------------------------------- Cartesian Forces: Max 0.134697471 RMS 0.041383159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.121993304 RMS 0.025134387 Search for a local minimum. Step number 2 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.44D-02 DEPred=-1.08D-01 R= 6.86D-01 TightC=F SS= 1.41D+00 RLast= 3.06D-01 DXNew= 5.0454D-01 9.1944D-01 Trust test= 6.86D-01 RLast= 3.06D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.25833285 RMS(Int)= 0.02547338 Iteration 2 RMS(Cart)= 0.06340933 RMS(Int)= 0.00219528 Iteration 3 RMS(Cart)= 0.00306003 RMS(Int)= 0.00135101 Iteration 4 RMS(Cart)= 0.00000673 RMS(Int)= 0.00135100 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00135100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66016 0.03228 0.04738 0.00000 0.04731 2.70747 R2 2.61727 -0.02047 -0.03715 0.00000 -0.03744 2.57983 R3 2.07449 -0.00369 -0.00694 0.00000 -0.00694 2.06755 R4 2.72084 0.02859 0.17042 0.00000 0.17066 2.89149 R5 2.82704 -0.12199 -0.16195 0.00000 -0.16195 2.66509 R6 2.65809 0.02649 0.04223 0.00000 0.04251 2.70060 R7 2.84175 -0.12023 -0.13686 0.00000 -0.13686 2.70488 R8 2.61861 -0.02088 -0.03446 0.00000 -0.03441 2.58419 R9 2.07487 -0.00328 -0.00645 0.00000 -0.00645 2.06843 R10 2.64574 0.03578 0.01863 0.00000 0.01839 2.66413 R11 2.07452 -0.00415 -0.00745 0.00000 -0.00745 2.06708 R12 2.07452 -0.00398 -0.00687 0.00000 -0.00687 2.06765 R13 2.02468 0.00341 0.00535 0.00000 0.00535 2.03003 R14 2.03255 0.00693 0.02108 0.00000 0.02108 2.05362 R15 2.03033 0.01953 0.01664 0.00000 0.01664 2.04697 R16 2.01762 -0.00525 -0.00877 0.00000 -0.00877 2.00885 A1 2.11361 0.00047 0.03848 0.00000 0.03774 2.15135 A2 2.08400 -0.00179 -0.02069 0.00000 -0.02033 2.06367 A3 2.08557 0.00131 -0.01781 0.00000 -0.01745 2.06811 A4 2.07669 -0.00541 -0.03570 0.00000 -0.03461 2.04209 A5 2.09500 -0.01352 -0.17827 0.00000 -0.17813 1.91687 A6 2.07161 0.02028 0.21679 0.00000 0.21701 2.28863 A7 2.06542 -0.00480 -0.05776 0.00000 -0.05662 2.00880 A8 1.94653 0.04156 0.29776 0.00000 0.29755 2.24407 A9 2.25822 -0.03629 -0.24082 0.00000 -0.24074 2.01749 A10 2.11830 0.00181 0.04802 0.00000 0.04798 2.16628 A11 2.08129 -0.00277 -0.02556 0.00000 -0.02555 2.05574 A12 2.08359 0.00095 -0.02248 0.00000 -0.02247 2.06111 A13 2.09755 0.00438 0.00614 0.00000 0.00559 2.10313 A14 2.09266 -0.00191 -0.00387 0.00000 -0.00359 2.08907 A15 2.09298 -0.00247 -0.00227 0.00000 -0.00200 2.09098 A16 2.09480 0.00354 0.00080 0.00000 -0.00011 2.09469 A17 2.09420 -0.00121 -0.00066 0.00000 -0.00021 2.09399 A18 2.09418 -0.00233 -0.00015 0.00000 0.00030 2.09448 A19 2.46274 -0.03899 -0.09088 0.00000 -0.09053 2.37221 A20 2.24700 -0.00621 0.00606 0.00000 0.00642 2.25342 A21 1.45680 0.04466 0.07805 0.00000 0.07845 1.53525 A22 1.90858 0.01531 0.10964 0.00000 0.11240 2.02099 A23 2.75835 -0.04373 -0.12525 0.00000 -0.12276 2.63559 A24 1.54359 0.02337 0.00929 0.00000 0.01215 1.55573 D1 0.00316 0.00138 0.00518 0.00000 0.00666 0.00982 D2 -2.83504 -0.00720 -0.04454 0.00000 -0.04511 -2.88016 D3 -3.13463 0.00248 0.01298 0.00000 0.01410 -3.12053 D4 0.31035 -0.00610 -0.03675 0.00000 -0.03768 0.27268 D5 -0.00182 0.00001 -0.00417 0.00000 -0.00424 -0.00606 D6 -3.14143 0.00022 0.00069 0.00000 0.00027 -3.14117 D7 3.13596 -0.00110 -0.01197 0.00000 -0.01170 3.12426 D8 -0.00365 -0.00088 -0.00711 0.00000 -0.00719 -0.01085 D9 -0.00251 -0.00226 -0.00304 0.00000 -0.00527 -0.00779 D10 2.98256 -0.00286 -0.02930 0.00000 -0.02951 2.95305 D11 2.83978 0.00036 -0.02296 0.00000 -0.02215 2.81763 D12 -0.45833 -0.00024 -0.04922 0.00000 -0.04639 -0.50472 D13 0.03621 0.00336 0.01940 0.00000 0.01670 0.05291 D14 -2.40148 -0.01358 0.00158 0.00000 -0.00098 -2.40247 D15 -2.80287 -0.00079 0.01055 0.00000 0.01311 -2.78976 D16 1.04263 -0.01774 -0.00727 0.00000 -0.00457 1.03806 D17 0.00060 0.00184 0.00002 0.00000 0.00209 0.00270 D18 -3.13771 0.00257 0.00764 0.00000 0.00938 -3.12833 D19 -2.95225 -0.00625 -0.02826 0.00000 -0.03017 -2.98243 D20 0.19262 -0.00552 -0.02063 0.00000 -0.02289 0.16973 D21 0.32514 -0.00043 0.04724 0.00000 0.05002 0.37516 D22 -2.16315 -0.01190 -0.02890 0.00000 -0.02544 -2.18860 D23 -2.99491 0.00379 0.05044 0.00000 0.04697 -2.94794 D24 0.79998 -0.00767 -0.02571 0.00000 -0.02849 0.77149 D25 0.00075 -0.00046 0.00104 0.00000 0.00046 0.00121 D26 -3.14047 -0.00023 0.00222 0.00000 0.00163 -3.13885 D27 3.13906 -0.00120 -0.00659 0.00000 -0.00685 3.13221 D28 -0.00217 -0.00097 -0.00541 0.00000 -0.00568 -0.00785 D29 -0.00017 -0.00050 0.00098 0.00000 0.00037 0.00020 D30 3.13945 -0.00072 -0.00388 0.00000 -0.00414 3.13530 D31 3.14106 -0.00073 -0.00019 0.00000 -0.00080 3.14026 D32 -0.00252 -0.00095 -0.00506 0.00000 -0.00531 -0.00782 Item Value Threshold Converged? Maximum Force 0.121993 0.000450 NO RMS Force 0.025134 0.000300 NO Maximum Displacement 1.232516 0.001800 NO RMS Displacement 0.308071 0.001200 NO Predicted change in Energy=-5.781803D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.205494 -2.715430 -1.410393 2 6 0 2.136347 -1.883332 -0.707653 3 6 0 2.101360 -0.385523 -1.018436 4 6 0 1.135488 0.008422 -1.995275 5 6 0 0.285240 -0.857299 -2.625873 6 6 0 0.319315 -2.235569 -2.331351 7 1 0 1.199307 -3.786872 -1.188974 8 1 0 1.081369 1.068978 -2.260533 9 1 0 -0.425355 -0.476751 -3.365298 10 1 0 -0.368704 -2.920182 -2.836426 11 6 0 3.127275 -2.681661 -0.099629 12 1 0 3.365314 -3.728852 -0.072633 13 1 0 3.562629 -2.596743 0.892459 14 6 0 2.754496 0.684767 -0.328009 15 1 0 3.611642 0.404850 0.272233 16 1 0 2.726170 1.619602 0.177290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.432731 0.000000 3 C 2.526791 1.530112 0.000000 4 C 2.786818 2.497683 1.429096 0.000000 5 C 2.403520 2.856380 2.470773 1.367497 0.000000 6 C 1.365189 2.462127 2.884805 2.411344 1.409799 7 H 1.094100 2.175588 3.523062 3.880522 3.388598 8 H 3.880707 3.498649 2.167662 1.094564 2.116090 9 H 3.390133 3.950172 3.449691 2.132741 1.093851 10 H 2.133915 3.447029 3.978794 3.398066 2.174273 11 C 2.326475 1.410306 2.677491 3.846717 4.217507 12 H 2.735225 2.306417 3.697294 4.757720 4.924603 13 H 3.297469 2.259115 3.267465 4.584420 5.113278 14 C 3.890026 2.668590 1.431362 2.420415 3.708824 15 H 4.284498 2.893518 2.138099 3.380841 4.588789 16 H 4.860627 3.660814 2.416748 3.137867 4.466643 6 7 8 9 10 6 C 0.000000 7 H 2.118006 0.000000 8 H 3.392016 4.974076 0.000000 9 H 2.171870 4.281683 2.424871 0.000000 10 H 1.094151 2.433908 4.283429 2.500654 0.000000 11 C 3.614446 2.474920 4.787748 5.305412 4.446214 12 H 4.075514 2.437452 5.746520 5.982222 4.715442 13 H 4.587209 3.366610 5.434660 6.207003 5.428129 14 C 4.297889 4.812010 2.584883 4.548154 5.389081 15 H 4.958818 5.052229 3.641188 5.505106 6.046714 16 H 5.191202 5.781691 2.991912 5.184277 6.266607 11 12 13 14 15 11 C 0.000000 12 H 1.074245 0.000000 13 H 1.086731 1.500669 0.000000 14 C 3.394696 4.462998 3.593179 0.000000 15 H 3.146337 4.155370 3.065395 1.083210 0.000000 16 H 4.328791 5.392303 4.357603 1.063036 1.506220 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.712156 -1.345068 -0.128173 2 6 0 -0.593190 -0.757159 -0.072030 3 6 0 -0.664241 0.766099 0.053971 4 6 0 0.600408 1.429191 0.111316 5 6 0 1.806442 0.786836 0.057383 6 6 0 1.864903 -0.616542 -0.063641 7 1 0 0.786506 -2.431048 -0.238512 8 1 0 0.600966 2.518886 0.214436 9 1 0 2.732243 1.367034 0.110057 10 1 0 2.834281 -1.121650 -0.112004 11 6 0 -1.556710 -1.754984 0.182801 12 1 0 -1.540694 -2.811107 0.378633 13 1 0 -2.536622 -1.892438 -0.266488 14 6 0 -1.804893 1.620464 -0.079334 15 1 0 -2.768241 1.146302 0.063753 16 1 0 -2.297685 2.451004 -0.523638 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8605460 2.4167541 1.3211267 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 184.9328036975 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_xylylene_minopt_test1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998987 -0.008729 -0.000067 -0.044144 Ang= -5.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.180895564780 A.U. after 15 cycles NFock= 14 Conv=0.67D-08 -V/T= 1.0073 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 -0.030655508 -0.008661487 -0.028500993 2 6 0.086292319 -0.010557516 0.008484085 3 6 0.028209726 0.046782828 0.072203145 4 6 -0.027453459 0.001273234 -0.025250080 5 6 0.006405205 0.039212904 -0.002730782 6 6 0.005435721 -0.035400794 0.013846036 7 1 0.001769512 0.000338453 0.000420040 8 1 0.001668745 0.000888274 0.002291574 9 1 0.000582193 -0.002075522 0.000575847 10 1 0.000019594 0.002569309 0.000143298 11 6 -0.044976402 0.041955135 0.022370941 12 1 -0.017059319 -0.008349767 -0.024308398 13 1 0.013593521 0.031763243 -0.007375778 14 6 -0.010064003 -0.099088827 -0.004030923 15 1 0.009259181 -0.016133244 0.003630050 16 1 -0.023027026 0.015483777 -0.031768061 ------------------------------------------------------------------- Cartesian Forces: Max 0.099088827 RMS 0.029115347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.100970017 RMS 0.020236588 Search for a local minimum. Step number 3 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00252 0.00563 0.00939 0.01583 Eigenvalues --- 0.01732 0.02152 0.02154 0.02154 0.02155 Eigenvalues --- 0.02155 0.02156 0.02156 0.14855 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16120 0.21150 0.22002 0.23382 0.24027 Eigenvalues --- 0.24799 0.27768 0.29573 0.33709 0.33721 Eigenvalues --- 0.33725 0.33748 0.37189 0.37230 0.37230 Eigenvalues --- 0.37257 0.41532 0.42264 0.45467 0.46450 Eigenvalues --- 0.46480 0.49109 RFO step: Lambda=-9.09254690D-02 EMin= 2.37070134D-03 Quartic linear search produced a step of 0.11568. Iteration 1 RMS(Cart)= 0.09852342 RMS(Int)= 0.01345522 Iteration 2 RMS(Cart)= 0.01900789 RMS(Int)= 0.00046936 Iteration 3 RMS(Cart)= 0.00010830 RMS(Int)= 0.00046091 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00046091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70747 0.03274 0.00547 0.06246 0.06784 2.77531 R2 2.57983 -0.00732 -0.00433 -0.01360 -0.01802 2.56182 R3 2.06755 -0.00026 -0.00080 -0.00073 -0.00153 2.06602 R4 2.89149 -0.04818 0.01974 -0.08240 -0.06267 2.82883 R5 2.66509 -0.07506 -0.01873 -0.20618 -0.22491 2.44018 R6 2.70060 0.02576 0.00492 0.04898 0.05399 2.75459 R7 2.70488 -0.10097 -0.01583 -0.27804 -0.29388 2.41101 R8 2.58419 -0.01168 -0.00398 -0.02199 -0.02588 2.55832 R9 2.06843 0.00022 -0.00075 0.00045 -0.00030 2.06813 R10 2.66413 0.03213 0.00213 0.06177 0.06390 2.72804 R11 2.06708 -0.00149 -0.00086 -0.00377 -0.00464 2.06244 R12 2.06765 -0.00169 -0.00079 -0.00423 -0.00503 2.06262 R13 2.03003 0.00375 0.00062 0.00864 0.00926 2.03929 R14 2.05362 0.00119 0.00244 0.00375 0.00619 2.05981 R15 2.04697 0.01351 0.00193 0.02987 0.03179 2.07876 R16 2.00885 -0.00087 -0.00101 -0.00208 -0.00310 2.00575 A1 2.15135 -0.00297 0.00437 -0.00608 -0.00194 2.14940 A2 2.06367 -0.00021 -0.00235 -0.00384 -0.00609 2.05759 A3 2.06811 0.00319 -0.00202 0.00998 0.00807 2.07618 A4 2.04209 0.00030 -0.00400 -0.00501 -0.00909 2.03300 A5 1.91687 0.03001 -0.02061 0.08776 0.06742 1.98430 A6 2.28863 -0.02993 0.02510 -0.07586 -0.05111 2.23752 A7 2.00880 0.01345 -0.00655 0.03190 0.02530 2.03410 A8 2.24407 -0.02730 0.03442 -0.06168 -0.02753 2.21655 A9 2.01749 0.01424 -0.02785 0.03472 0.00682 2.02430 A10 2.16628 -0.00569 0.00555 -0.01589 -0.01022 2.15606 A11 2.05574 -0.00015 -0.00296 -0.00438 -0.00741 2.04833 A12 2.06111 0.00585 -0.00260 0.02035 0.01767 2.07879 A13 2.10313 -0.00363 0.00065 -0.00630 -0.00561 2.09752 A14 2.08907 0.00351 -0.00042 0.01020 0.00976 2.09884 A15 2.09098 0.00012 -0.00023 -0.00389 -0.00415 2.08683 A16 2.09469 -0.00149 -0.00001 0.00124 0.00109 2.09578 A17 2.09399 0.00270 -0.00002 0.00753 0.00756 2.10156 A18 2.09448 -0.00120 0.00003 -0.00873 -0.00863 2.08585 A19 2.37221 -0.02976 -0.01047 -0.11132 -0.12232 2.24989 A20 2.25342 -0.00193 0.00074 0.00811 0.00832 2.26174 A21 1.53525 0.03431 0.00908 0.15727 0.16577 1.70102 A22 2.02099 0.00044 0.01300 0.01350 0.02798 2.04896 A23 2.63559 -0.03096 -0.01420 -0.12771 -0.14051 2.49508 A24 1.55573 0.02866 0.00141 0.12166 0.12460 1.68034 D1 0.00982 0.00090 0.00077 0.01371 0.01466 0.02447 D2 -2.88016 0.00439 -0.00522 0.00201 -0.00452 -2.88468 D3 -3.12053 -0.00054 0.00163 0.00725 0.00932 -3.11121 D4 0.27268 0.00295 -0.00436 -0.00445 -0.00986 0.26282 D5 -0.00606 0.00123 -0.00049 0.00574 0.00507 -0.00100 D6 -3.14117 -0.00016 0.00003 -0.00188 -0.00181 3.14021 D7 3.12426 0.00265 -0.00135 0.01214 0.01037 3.13463 D8 -0.01085 0.00126 -0.00083 0.00452 0.00350 -0.00735 D9 -0.00779 -0.00251 -0.00061 -0.02599 -0.02687 -0.03466 D10 2.95305 0.00228 -0.00341 0.01347 0.00994 2.96299 D11 2.81763 0.00513 -0.00256 0.02092 0.01756 2.83519 D12 -0.50472 0.00992 -0.00537 0.06038 0.05437 -0.45035 D13 0.05291 0.00220 0.00193 0.01307 0.01478 0.06769 D14 -2.40247 -0.01728 -0.00011 -0.18453 -0.18503 -2.58749 D15 -2.78976 -0.00171 0.00152 -0.02058 -0.01868 -2.80844 D16 1.03806 -0.02119 -0.00053 -0.21818 -0.21849 0.81957 D17 0.00270 0.00227 0.00024 0.02137 0.02192 0.02462 D18 -3.12833 0.00047 0.00108 0.01156 0.01325 -3.11508 D19 -2.98243 0.00265 -0.00349 -0.00230 -0.00676 -2.98918 D20 0.16973 0.00084 -0.00265 -0.01211 -0.01543 0.15430 D21 0.37516 -0.00543 0.00579 -0.05249 -0.04655 0.32861 D22 -2.18860 -0.01436 -0.00294 -0.15098 -0.15339 -2.34199 D23 -2.94794 -0.00071 0.00543 -0.01318 -0.00828 -2.95622 D24 0.77149 -0.00965 -0.00330 -0.11167 -0.11512 0.65636 D25 0.00121 -0.00021 0.00005 -0.00248 -0.00228 -0.00106 D26 -3.13885 -0.00087 0.00019 -0.00671 -0.00638 3.13796 D27 3.13221 0.00157 -0.00079 0.00722 0.00639 3.13861 D28 -0.00785 0.00090 -0.00066 0.00299 0.00230 -0.00555 D29 0.00020 -0.00159 0.00004 -0.01217 -0.01190 -0.01170 D30 3.13530 -0.00019 -0.00048 -0.00448 -0.00503 3.13028 D31 3.14026 -0.00092 -0.00009 -0.00792 -0.00782 3.13244 D32 -0.00782 0.00048 -0.00061 -0.00024 -0.00095 -0.00877 Item Value Threshold Converged? Maximum Force 0.100970 0.000450 NO RMS Force 0.020237 0.000300 NO Maximum Displacement 0.486986 0.001800 NO RMS Displacement 0.110651 0.001200 NO Predicted change in Energy=-6.123144D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.201129 -2.728645 -1.401532 2 6 0 2.166476 -1.889112 -0.680307 3 6 0 2.125766 -0.421905 -0.974429 4 6 0 1.163322 0.014790 -1.978315 5 6 0 0.312581 -0.824898 -2.613884 6 6 0 0.326218 -2.236689 -2.312746 7 1 0 1.191123 -3.799771 -1.182736 8 1 0 1.139918 1.081412 -2.222234 9 1 0 -0.389433 -0.439126 -3.355171 10 1 0 -0.371705 -2.902232 -2.823929 11 6 0 3.099946 -2.560052 -0.092179 12 1 0 3.286276 -3.622803 -0.112146 13 1 0 3.639415 -2.339042 0.828818 14 6 0 2.734796 0.504835 -0.343534 15 1 0 3.588004 0.212307 0.286176 16 1 0 2.603554 1.469335 0.079644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468631 0.000000 3 C 2.521591 1.496951 0.000000 4 C 2.803666 2.513162 1.457665 0.000000 5 C 2.425607 2.882394 2.477470 1.353804 0.000000 6 C 1.355655 2.484395 2.884945 2.425231 1.443615 7 H 1.093290 2.203263 3.510973 3.896742 3.416122 8 H 3.897927 3.500767 2.188350 1.094407 2.114686 9 H 3.404187 3.973667 3.463302 2.124340 1.091399 10 H 2.127711 3.473311 3.976184 3.402997 2.197199 11 C 2.312647 1.291287 2.509794 3.733341 4.139947 12 H 2.609573 2.140664 3.512273 4.606691 4.788510 13 H 3.327385 2.156257 3.036157 4.421714 5.021220 14 C 3.731875 2.483422 1.275850 2.319953 3.576284 15 H 4.146653 2.714920 2.032114 3.323555 4.496058 16 H 4.667303 3.470984 2.217237 2.902614 4.215111 6 7 8 9 10 6 C 0.000000 7 H 2.113814 0.000000 8 H 3.417616 4.990905 0.000000 9 H 2.197735 4.302507 2.436083 0.000000 10 H 1.091490 2.437524 4.303076 2.519806 0.000000 11 C 3.567779 2.523851 4.651786 5.226970 4.430791 12 H 3.940291 2.359480 5.584708 5.844985 4.610186 13 H 4.566966 3.489157 5.220719 6.111225 5.454249 14 C 4.146685 4.649389 2.530927 4.440927 5.235534 15 H 4.836448 4.898929 3.611176 5.431739 5.920507 16 H 4.964313 5.599290 2.755241 4.939449 6.032703 11 12 13 14 15 11 C 0.000000 12 H 1.079146 0.000000 13 H 1.090004 1.630387 0.000000 14 C 3.096781 4.170739 3.206303 0.000000 15 H 2.840304 3.867527 2.608924 1.100033 0.000000 16 H 4.063483 5.141280 4.017213 1.061397 1.609943 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.625687 -1.398206 -0.122261 2 6 0 -0.673934 -0.716824 -0.062439 3 6 0 -0.640770 0.776440 0.037195 4 6 0 0.676976 1.395391 0.109538 5 6 0 1.835263 0.696114 0.062980 6 6 0 1.810335 -0.741742 -0.063400 7 1 0 0.628231 -2.486693 -0.224598 8 1 0 0.716326 2.484613 0.208401 9 1 0 2.793654 1.215327 0.118277 10 1 0 2.750797 -1.293697 -0.110607 11 6 0 -1.665882 -1.510707 0.168237 12 1 0 -1.652644 -2.570055 0.373573 13 1 0 -2.701084 -1.444338 -0.166518 14 6 0 -1.628172 1.575884 -0.079921 15 1 0 -2.637230 1.155391 0.042800 16 1 0 -1.935069 2.481354 -0.540901 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0958271 2.4752236 1.3866397 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 187.3704020350 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_xylylene_minopt_test1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999434 0.002795 0.001053 0.033512 Ang= 3.86 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.139158856116 A.U. after 14 cycles NFock= 13 Conv=0.77D-08 -V/T= 1.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.020469964 -0.001329497 -0.019079101 2 6 -0.024685182 0.030163658 -0.060638204 3 6 -0.064301958 -0.054328754 -0.033647688 4 6 -0.023363079 -0.001202027 -0.019377660 5 6 0.003144309 0.012688092 0.000077728 6 6 0.004822555 -0.011827595 0.007526804 7 1 0.002217593 0.001371610 0.001345604 8 1 0.001844621 -0.000198939 0.001975729 9 1 0.000105236 -0.003332982 0.000104427 10 1 -0.000384047 0.003109538 -0.000393028 11 6 0.049438490 -0.037510960 0.074625673 12 1 -0.008095538 -0.007629186 -0.008833411 13 1 0.011759955 0.018814810 -0.011804710 14 6 0.072063091 0.039024913 0.089053866 15 1 0.005265224 -0.004641248 0.004709971 16 1 -0.009361307 0.016828567 -0.025646000 ------------------------------------------------------------------- Cartesian Forces: Max 0.089053866 RMS 0.029421611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.103326860 RMS 0.017153852 Search for a local minimum. Step number 4 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -4.17D-02 DEPred=-6.12D-02 R= 6.82D-01 TightC=F SS= 1.41D+00 RLast= 6.08D-01 DXNew= 8.4853D-01 1.8254D+00 Trust test= 6.82D-01 RLast= 6.08D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00255 0.00564 0.00707 0.01575 Eigenvalues --- 0.01687 0.02152 0.02154 0.02154 0.02155 Eigenvalues --- 0.02155 0.02156 0.02157 0.13009 0.15730 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16021 Eigenvalues --- 0.16131 0.20669 0.22001 0.23253 0.24282 Eigenvalues --- 0.24374 0.29528 0.33702 0.33720 0.33723 Eigenvalues --- 0.33744 0.36819 0.37201 0.37228 0.37237 Eigenvalues --- 0.40700 0.42221 0.43566 0.46174 0.46446 Eigenvalues --- 0.47175 0.71597 RFO step: Lambda=-5.23767482D-02 EMin= 2.37491232D-03 Quartic linear search produced a step of -0.13840. Iteration 1 RMS(Cart)= 0.06911365 RMS(Int)= 0.02347195 Iteration 2 RMS(Cart)= 0.02038609 RMS(Int)= 0.00180753 Iteration 3 RMS(Cart)= 0.00089201 RMS(Int)= 0.00156448 Iteration 4 RMS(Cart)= 0.00000147 RMS(Int)= 0.00156447 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00156447 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77531 0.01642 -0.00939 0.04444 0.03511 2.81041 R2 2.56182 -0.00625 0.00249 -0.01663 -0.01416 2.54765 R3 2.06602 -0.00109 0.00021 -0.00364 -0.00343 2.06259 R4 2.82883 -0.00602 0.00867 -0.03538 -0.02669 2.80214 R5 2.44018 0.07666 0.03113 0.05366 0.08478 2.52496 R6 2.75459 0.02214 -0.00747 0.04835 0.04093 2.79552 R7 2.41101 0.10333 0.04067 0.09496 0.13564 2.54664 R8 2.55832 -0.00469 0.00358 -0.01616 -0.01260 2.54572 R9 2.06813 -0.00067 0.00004 -0.00242 -0.00238 2.06575 R10 2.72804 0.00780 -0.00884 0.03777 0.02885 2.75688 R11 2.06244 -0.00132 0.00064 -0.00490 -0.00426 2.05818 R12 2.06262 -0.00147 0.00070 -0.00524 -0.00455 2.05807 R13 2.03929 0.00628 -0.00128 0.01381 0.01253 2.05182 R14 2.05981 -0.00034 -0.00086 0.00132 0.00046 2.06027 R15 2.07876 0.00801 -0.00440 0.02913 0.02473 2.10349 R16 2.00575 0.00622 0.00043 0.00838 0.00881 2.01456 A1 2.14940 0.00036 0.00027 -0.00736 -0.00705 2.14236 A2 2.05759 -0.00298 0.00084 -0.00907 -0.00827 2.04932 A3 2.07618 0.00262 -0.00112 0.01648 0.01533 2.09151 A4 2.03300 -0.00120 0.00126 -0.00030 0.00052 2.03352 A5 1.98430 0.02042 -0.00933 0.08398 0.07466 2.05896 A6 2.23752 -0.01843 0.00707 -0.06866 -0.06272 2.17480 A7 2.03410 -0.00005 -0.00350 0.01216 0.00825 2.04235 A8 2.21655 -0.01615 0.00381 -0.05477 -0.05157 2.16497 A9 2.02430 0.01659 -0.00094 0.04986 0.04870 2.07300 A10 2.15606 -0.00188 0.00141 -0.01321 -0.01176 2.14431 A11 2.04833 -0.00177 0.00103 -0.00737 -0.00638 2.04195 A12 2.07879 0.00365 -0.00245 0.02059 0.01812 2.09691 A13 2.09752 0.00053 0.00078 0.00127 0.00196 2.09948 A14 2.09884 0.00285 -0.00135 0.01200 0.01069 2.10952 A15 2.08683 -0.00339 0.00057 -0.01329 -0.01267 2.07415 A16 2.09578 0.00213 -0.00015 0.00590 0.00567 2.10145 A17 2.10156 0.00178 -0.00105 0.00926 0.00824 2.10980 A18 2.08585 -0.00391 0.00119 -0.01516 -0.01393 2.07191 A19 2.24989 -0.01070 0.01693 -0.07663 -0.06603 2.18386 A20 2.26174 -0.00209 -0.00115 0.00591 -0.00156 2.26018 A21 1.70102 0.01624 -0.02294 0.15447 0.12511 1.82613 A22 2.04896 0.00805 -0.00387 0.05109 0.04504 2.09400 A23 2.49508 -0.02035 0.01945 -0.12009 -0.10280 2.39228 A24 1.68034 0.01378 -0.01725 0.11575 0.09629 1.77663 D1 0.02447 0.00220 -0.00203 0.03391 0.03197 0.05644 D2 -2.88468 0.00170 0.00063 -0.01642 -0.01875 -2.90343 D3 -3.11121 0.00105 -0.00129 0.02505 0.02456 -3.08666 D4 0.26282 0.00055 0.00136 -0.02528 -0.02616 0.23666 D5 -0.00100 0.00035 -0.00070 0.00227 0.00128 0.00028 D6 3.14021 -0.00051 0.00025 -0.00597 -0.00559 3.13462 D7 3.13463 0.00150 -0.00144 0.01114 0.00878 -3.13977 D8 -0.00735 0.00063 -0.00048 0.00290 0.00192 -0.00543 D9 -0.03466 -0.00345 0.00372 -0.05189 -0.04812 -0.08278 D10 2.96299 0.00140 -0.00138 0.01577 0.01338 2.97638 D11 2.83519 0.00368 -0.00243 0.03267 0.02846 2.86365 D12 -0.45035 0.00853 -0.00753 0.10034 0.08996 -0.36038 D13 0.06769 0.00099 -0.00205 0.01411 0.01242 0.08011 D14 -2.58749 -0.01434 0.02561 -0.29918 -0.27404 -2.86154 D15 -2.80844 -0.00337 0.00259 -0.05834 -0.05528 -2.86371 D16 0.81957 -0.01869 0.03024 -0.37163 -0.34174 0.47783 D17 0.02462 0.00264 -0.00303 0.03841 0.03527 0.05988 D18 -3.11508 0.00151 -0.00183 0.02762 0.02639 -3.08869 D19 -2.98918 0.00094 0.00094 -0.01315 -0.01460 -3.00378 D20 0.15430 -0.00018 0.00214 -0.02393 -0.02348 0.13083 D21 0.32861 -0.00443 0.00644 -0.07461 -0.06802 0.26060 D22 -2.34199 -0.01636 0.02123 -0.30023 -0.27920 -2.62118 D23 -2.95622 -0.00077 0.00115 -0.00991 -0.00857 -2.96479 D24 0.65636 -0.01270 0.01593 -0.23553 -0.21974 0.43662 D25 -0.00106 -0.00009 0.00032 -0.00207 -0.00179 -0.00286 D26 3.13796 -0.00063 0.00088 -0.00866 -0.00756 3.13040 D27 3.13861 0.00104 -0.00089 0.00886 0.00732 -3.13725 D28 -0.00555 0.00051 -0.00032 0.00227 0.00156 -0.00399 D29 -0.01170 -0.00144 0.00165 -0.01942 -0.01730 -0.02900 D30 3.13028 -0.00059 0.00070 -0.01126 -0.01059 3.11969 D31 3.13244 -0.00092 0.00108 -0.01292 -0.01169 3.12075 D32 -0.00877 -0.00007 0.00013 -0.00476 -0.00497 -0.01374 Item Value Threshold Converged? Maximum Force 0.103327 0.000450 NO RMS Force 0.017154 0.000300 NO Maximum Displacement 0.356514 0.001800 NO RMS Displacement 0.081853 0.001200 NO Predicted change in Energy=-3.753545D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.152248 -2.755455 -1.431735 2 6 0 2.136503 -1.916066 -0.697940 3 6 0 2.085227 -0.456902 -0.956766 4 6 0 1.139100 0.008728 -1.994281 5 6 0 0.298792 -0.820977 -2.642546 6 6 0 0.293850 -2.247915 -2.338978 7 1 0 1.141675 -3.824739 -1.213018 8 1 0 1.137934 1.078157 -2.220764 9 1 0 -0.392130 -0.441323 -3.394027 10 1 0 -0.410399 -2.892009 -2.863648 11 6 0 3.118473 -2.535408 -0.036535 12 1 0 3.300627 -3.605741 -0.047186 13 1 0 3.784653 -2.150383 0.735864 14 6 0 2.772894 0.459735 -0.247551 15 1 0 3.607640 0.138524 0.415059 16 1 0 2.650300 1.480179 0.035550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487208 0.000000 3 C 2.525746 1.482829 0.000000 4 C 2.820876 2.525895 1.479326 0.000000 5 C 2.436526 2.891002 2.483094 1.347135 0.000000 6 C 1.348160 2.489679 2.885702 2.434276 1.458880 7 H 1.091475 2.213147 3.506891 3.912269 3.431704 8 H 3.913995 3.504498 2.202603 1.093149 2.118671 9 H 3.404541 3.979665 3.475311 2.122852 1.089144 10 H 2.123885 3.482738 3.974179 3.401620 2.200231 11 C 2.420959 1.336154 2.496920 3.771381 4.204898 12 H 2.693603 2.152595 3.495672 4.639802 4.847868 13 H 3.463258 2.197066 2.936141 4.372002 5.033111 14 C 3.790282 2.500456 1.347625 2.433877 3.673881 15 H 4.220748 2.761223 2.134051 3.451877 4.606306 16 H 4.726276 3.512332 2.248617 2.927304 4.242300 6 7 8 9 10 6 C 0.000000 7 H 2.114939 0.000000 8 H 3.433542 5.005393 0.000000 9 H 2.201697 4.307768 2.454885 0.000000 10 H 1.089083 2.450204 4.309623 2.507488 0.000000 11 C 3.655460 2.637085 4.663823 5.289828 4.535711 12 H 4.017053 2.463372 5.598266 5.903502 4.713130 13 H 4.652943 3.686048 5.115686 6.117385 5.577183 14 C 4.225056 4.685054 2.636116 4.552976 5.311451 15 H 4.925547 4.943589 3.732281 5.553694 6.006554 16 H 5.008985 5.654824 2.745875 4.970971 6.073653 11 12 13 14 15 11 C 0.000000 12 H 1.085774 0.000000 13 H 1.090248 1.722067 0.000000 14 C 3.022390 4.104479 2.967066 0.000000 15 H 2.755564 3.785161 2.318047 1.113117 0.000000 16 H 4.043429 5.127996 3.867580 1.066058 1.691320 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696904 -1.397501 -0.125887 2 6 0 -0.633946 -0.737568 -0.054388 3 6 0 -0.635440 0.743671 0.014244 4 6 0 0.679976 1.413113 0.113908 5 6 0 1.846891 0.741085 0.075711 6 6 0 1.855564 -0.710902 -0.065678 7 1 0 0.714255 -2.483860 -0.230004 8 1 0 0.676383 2.501494 0.215837 9 1 0 2.797696 1.268216 0.141560 10 1 0 2.813832 -1.226111 -0.114499 11 6 0 -1.704986 -1.508095 0.156486 12 1 0 -1.677795 -2.575917 0.351223 13 1 0 -2.761628 -1.281236 0.012661 14 6 0 -1.742771 1.503116 -0.100461 15 1 0 -2.749167 1.036690 -0.007493 16 1 0 -1.986724 2.479211 -0.452889 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1529959 2.3514352 1.3569167 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.1482753632 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_xylylene_minopt_test1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 0.000505 0.000554 -0.009452 Ang= 1.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.104939261979 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 1.0042 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 0.001031725 0.003545134 -0.000024361 2 6 0.007834817 -0.004896950 -0.025429514 3 6 -0.012683651 0.021305598 0.007014187 4 6 -0.001706450 0.000497982 0.003168601 5 6 0.000458017 -0.000837641 0.001304267 6 6 0.002054736 0.000954330 0.001282589 7 1 0.002482328 0.001416857 0.001868084 8 1 0.002091754 -0.000963944 0.002105668 9 1 -0.000149107 -0.002658197 -0.000518757 10 1 -0.000865554 0.002185278 -0.000706459 11 6 0.005890270 -0.009378693 0.024308193 12 1 -0.006945737 -0.000452104 -0.002211512 13 1 -0.000437560 0.009486108 -0.012556681 14 6 0.015965481 -0.024389284 0.026591514 15 1 -0.008474172 -0.002248142 -0.005184985 16 1 -0.006546899 0.006433665 -0.021010834 ------------------------------------------------------------------- Cartesian Forces: Max 0.026591514 RMS 0.009861605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018231443 RMS 0.004953119 Search for a local minimum. Step number 5 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -3.42D-02 DEPred=-3.75D-02 R= 9.12D-01 TightC=F SS= 1.41D+00 RLast= 6.58D-01 DXNew= 1.4270D+00 1.9737D+00 Trust test= 9.12D-01 RLast= 6.58D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00267 0.00360 0.00460 0.01566 Eigenvalues --- 0.01616 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02156 0.02157 0.02161 0.10060 0.15577 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16130 Eigenvalues --- 0.16166 0.20380 0.22000 0.23382 0.24481 Eigenvalues --- 0.24569 0.29322 0.33704 0.33721 0.33723 Eigenvalues --- 0.33744 0.37003 0.37176 0.37228 0.37284 Eigenvalues --- 0.40527 0.42273 0.44062 0.46097 0.46448 Eigenvalues --- 0.47334 0.81016 RFO step: Lambda=-2.66259968D-02 EMin= 2.36678525D-03 Quartic linear search produced a step of 0.48809. Iteration 1 RMS(Cart)= 0.06655422 RMS(Int)= 0.06234181 Iteration 2 RMS(Cart)= 0.04391621 RMS(Int)= 0.01825467 Iteration 3 RMS(Cart)= 0.01689627 RMS(Int)= 0.00372448 Iteration 4 RMS(Cart)= 0.00080049 RMS(Int)= 0.00364174 Iteration 5 RMS(Cart)= 0.00000224 RMS(Int)= 0.00364174 Iteration 6 RMS(Cart)= 0.00000002 RMS(Int)= 0.00364174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81041 -0.00774 0.01713 -0.02638 -0.00900 2.80141 R2 2.54765 -0.00078 -0.00691 -0.00081 -0.00783 2.53982 R3 2.06259 -0.00104 -0.00167 -0.00313 -0.00480 2.05779 R4 2.80214 -0.00275 -0.01303 0.01221 -0.00058 2.80156 R5 2.52496 0.00378 0.04138 -0.02935 0.01203 2.53699 R6 2.79552 -0.00524 0.01998 -0.02189 -0.00177 2.79375 R7 2.54664 -0.01305 0.06620 -0.10817 -0.04197 2.50467 R8 2.54572 0.00035 -0.00615 0.00240 -0.00395 2.54177 R9 2.06575 -0.00138 -0.00116 -0.00456 -0.00572 2.06003 R10 2.75688 -0.00203 0.01408 -0.00977 0.00397 2.76085 R11 2.05818 -0.00047 -0.00208 -0.00102 -0.00310 2.05509 R12 2.05807 -0.00039 -0.00222 -0.00060 -0.00282 2.05525 R13 2.05182 -0.00070 0.00611 -0.00554 0.00057 2.05239 R14 2.06027 -0.00581 0.00023 -0.01622 -0.01599 2.04428 R15 2.10349 -0.00879 0.01207 -0.03240 -0.02034 2.08315 R16 2.01456 0.00133 0.00430 0.00041 0.00471 2.01927 A1 2.14236 -0.00137 -0.00344 -0.00552 -0.00865 2.13371 A2 2.04932 -0.00267 -0.00403 -0.01583 -0.02006 2.02927 A3 2.09151 0.00404 0.00748 0.02134 0.02865 2.12015 A4 2.03352 0.00128 0.00026 0.00385 0.00229 2.03582 A5 2.05896 0.00469 0.03644 -0.00804 0.02604 2.08500 A6 2.17480 -0.00540 -0.03061 0.01876 -0.01469 2.16011 A7 2.04235 0.00178 0.00403 -0.00117 0.00217 2.04452 A8 2.16497 -0.00520 -0.02517 0.01922 -0.00718 2.15779 A9 2.07300 0.00357 0.02377 -0.01471 0.00786 2.08086 A10 2.14431 -0.00252 -0.00574 -0.00554 -0.01119 2.13311 A11 2.04195 -0.00163 -0.00311 -0.01240 -0.01557 2.02638 A12 2.09691 0.00414 0.00884 0.01794 0.02674 2.12364 A13 2.09948 0.00004 0.00096 0.00269 0.00325 2.10273 A14 2.10952 0.00264 0.00522 0.01239 0.01780 2.12732 A15 2.07415 -0.00268 -0.00619 -0.01510 -0.02109 2.05307 A16 2.10145 0.00064 0.00277 0.00220 0.00469 2.10614 A17 2.10980 0.00214 0.00402 0.01150 0.01566 2.12545 A18 2.07191 -0.00277 -0.00680 -0.01368 -0.02034 2.05157 A19 2.18386 -0.00277 -0.03223 0.00504 -0.03802 2.14584 A20 2.26018 -0.00809 -0.00076 -0.04312 -0.05471 2.20547 A21 1.82613 0.01140 0.06106 0.05395 0.10417 1.93030 A22 2.09400 0.00427 0.02198 0.03890 0.04748 2.14148 A23 2.39228 -0.01823 -0.05017 -0.08317 -0.14674 2.24554 A24 1.77663 0.01468 0.04700 0.08255 0.11610 1.89273 D1 0.05644 0.00166 0.01560 0.04473 0.06030 0.11674 D2 -2.90343 -0.00098 -0.00915 -0.03969 -0.05202 -2.95545 D3 -3.08666 0.00128 0.01199 0.03781 0.05061 -3.03605 D4 0.23666 -0.00136 -0.01277 -0.04662 -0.06172 0.17494 D5 0.00028 -0.00032 0.00062 -0.01292 -0.01272 -0.01244 D6 3.13462 -0.00037 -0.00273 -0.01017 -0.01280 3.12182 D7 -3.13977 0.00008 0.00429 -0.00580 -0.00249 3.14092 D8 -0.00543 0.00003 0.00094 -0.00304 -0.00257 -0.00800 D9 -0.08278 -0.00221 -0.02349 -0.05118 -0.07469 -0.15746 D10 2.97638 0.00010 0.00653 -0.00403 0.00185 2.97823 D11 2.86365 0.00185 0.01389 0.03625 0.04778 2.91143 D12 -0.36038 0.00416 0.04391 0.08340 0.12433 -0.23606 D13 0.08011 -0.00095 0.00606 -0.07771 -0.07179 0.00831 D14 -2.86154 -0.00631 -0.13376 -0.20444 -0.33782 3.08383 D15 -2.86371 -0.00470 -0.02698 -0.16758 -0.19494 -3.05865 D16 0.47783 -0.01006 -0.16680 -0.29430 -0.46096 0.01686 D17 0.05988 0.00128 0.01721 0.02937 0.04615 0.10604 D18 -3.08869 0.00117 0.01288 0.02969 0.04291 -3.04578 D19 -3.00378 -0.00047 -0.00713 -0.01683 -0.02614 -3.02993 D20 0.13083 -0.00059 -0.01146 -0.01651 -0.02939 0.10144 D21 0.26060 -0.00386 -0.03320 -0.12606 -0.15983 0.10077 D22 -2.62118 -0.01113 -0.13627 -0.38329 -0.51920 -3.14038 D23 -2.96479 -0.00160 -0.00418 -0.07751 -0.08205 -3.04684 D24 0.43662 -0.00887 -0.10725 -0.33473 -0.44142 -0.00480 D25 -0.00286 0.00008 -0.00087 0.00300 0.00214 -0.00071 D26 3.13040 -0.00001 -0.00369 0.00154 -0.00191 3.12849 D27 -3.13725 0.00022 0.00357 0.00279 0.00574 -3.13151 D28 -0.00399 0.00014 0.00076 0.00133 0.00169 -0.00231 D29 -0.02900 -0.00060 -0.00845 -0.01247 -0.02039 -0.04940 D30 3.11969 -0.00057 -0.00517 -0.01526 -0.02046 3.09923 D31 3.12075 -0.00054 -0.00570 -0.01117 -0.01668 3.10407 D32 -0.01374 -0.00051 -0.00243 -0.01396 -0.01675 -0.03049 Item Value Threshold Converged? Maximum Force 0.018231 0.000450 NO RMS Force 0.004953 0.000300 NO Maximum Displacement 0.518163 0.001800 NO RMS Displacement 0.107796 0.001200 NO Predicted change in Energy=-2.141526D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.161338 -2.768086 -1.453264 2 6 0 2.145747 -1.939819 -0.716684 3 6 0 2.048138 -0.471789 -0.898968 4 6 0 1.124927 0.018088 -1.944593 5 6 0 0.309310 -0.807132 -2.624979 6 6 0 0.308843 -2.241846 -2.349198 7 1 0 1.171827 -3.835309 -1.237160 8 1 0 1.134678 1.092639 -2.127929 9 1 0 -0.376335 -0.439349 -3.384777 10 1 0 -0.398042 -2.859397 -2.898557 11 6 0 3.109471 -2.540335 -0.000462 12 1 0 3.212510 -3.619640 0.063153 13 1 0 3.910576 -2.049287 0.535602 14 6 0 2.732135 0.404642 -0.177340 15 1 0 3.498825 0.103629 0.555303 16 1 0 2.723438 1.471396 -0.238650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482443 0.000000 3 C 2.523220 1.482520 0.000000 4 C 2.829398 2.526506 1.478388 0.000000 5 C 2.438075 2.880464 2.472872 1.345045 0.000000 6 C 1.344014 2.475993 2.874268 2.436596 1.460979 7 H 1.088934 2.193696 3.492215 3.918077 3.440906 8 H 3.919321 3.494234 2.189107 1.090122 2.130122 9 H 3.393847 3.966236 3.472516 2.130062 1.087504 10 H 2.128116 3.475207 3.960155 3.392551 2.187917 11 C 2.440845 1.342519 2.492513 3.776716 4.211055 12 H 2.689232 2.137271 3.491476 4.649958 4.854362 13 H 3.468510 2.166753 2.831107 4.264416 4.949883 14 C 3.763188 2.476133 1.325417 2.419861 3.650948 15 H 4.212473 2.761240 2.133190 3.448505 4.595290 16 H 4.678531 3.492654 2.160560 2.752741 4.088310 6 7 8 9 10 6 C 0.000000 7 H 2.126145 0.000000 8 H 3.442347 5.007945 0.000000 9 H 2.188810 4.305997 2.491950 0.000000 10 H 1.087590 2.485384 4.308328 2.468505 0.000000 11 C 3.667311 2.638341 4.650206 5.293257 4.561075 12 H 4.018586 2.429344 5.596766 5.906122 4.731361 13 H 4.618617 3.719315 4.967061 6.028173 5.569014 14 C 4.194426 4.640578 2.613428 4.545609 5.277972 15 H 4.910535 4.913560 3.710399 5.553010 5.991180 16 H 4.906409 5.618331 2.497397 4.812240 5.964438 11 12 13 14 15 11 C 0.000000 12 H 1.086077 0.000000 13 H 1.081786 1.782277 0.000000 14 C 2.974316 4.059980 2.814032 0.000000 15 H 2.729655 3.766552 2.192025 1.102355 0.000000 16 H 4.037294 5.123370 3.795256 1.068550 1.761355 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.679824 -1.412726 -0.111243 2 6 0 -0.635908 -0.735473 -0.022831 3 6 0 -0.621944 0.746981 -0.023479 4 6 0 0.694555 1.409101 0.095083 5 6 0 1.848608 0.718397 0.079724 6 6 0 1.839859 -0.736213 -0.056259 7 1 0 0.658038 -2.496667 -0.213091 8 1 0 0.678679 2.495286 0.186271 9 1 0 2.814633 1.212106 0.155297 10 1 0 2.801126 -1.242738 -0.103693 11 6 0 -1.748080 -1.471124 0.132891 12 1 0 -1.734143 -2.554633 0.206222 13 1 0 -2.754019 -1.093985 0.259830 14 6 0 -1.713412 1.491350 -0.129983 15 1 0 -2.728821 1.062261 -0.133795 16 1 0 -1.796492 2.556614 -0.140468 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1888071 2.3659558 1.3660192 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6380318413 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_xylylene_minopt_test1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.000506 0.000676 0.008545 Ang= 0.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.894652599208E-01 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 1.0036 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 0.003733563 0.001611453 0.005040589 2 6 0.000663553 -0.005826459 -0.005126275 3 6 -0.014510940 -0.005406905 -0.011914975 4 6 -0.000549701 -0.000235626 0.001798640 5 6 -0.000884078 -0.001817792 0.000705308 6 6 -0.000632176 0.002476794 -0.001964593 7 1 0.000297082 -0.000304746 0.000351926 8 1 0.000033558 -0.000160060 -0.000091682 9 1 -0.000170204 -0.000505490 -0.000738943 10 1 -0.000776570 0.000227172 -0.000432444 11 6 0.003963333 -0.003923934 -0.001024239 12 1 -0.002444822 0.002026393 0.001169506 13 1 -0.003773358 0.002701381 -0.001054870 14 6 0.028845009 0.004700427 0.019803962 15 1 -0.008366652 0.000356743 -0.002415777 16 1 -0.005427598 0.004080649 -0.004106130 ------------------------------------------------------------------- Cartesian Forces: Max 0.028845009 RMS 0.006384349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021040960 RMS 0.003307633 Search for a local minimum. Step number 6 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.55D-02 DEPred=-2.14D-02 R= 7.23D-01 TightC=F SS= 1.41D+00 RLast= 9.85D-01 DXNew= 2.4000D+00 2.9547D+00 Trust test= 7.23D-01 RLast= 9.85D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00238 0.00249 0.00275 0.00947 0.01545 Eigenvalues --- 0.02099 0.02152 0.02154 0.02155 0.02156 Eigenvalues --- 0.02157 0.02168 0.02184 0.05268 0.15456 Eigenvalues --- 0.15999 0.15999 0.16000 0.16029 0.16053 Eigenvalues --- 0.16142 0.20039 0.21998 0.23401 0.24546 Eigenvalues --- 0.24795 0.30681 0.33705 0.33721 0.33723 Eigenvalues --- 0.33743 0.36524 0.37138 0.37216 0.37311 Eigenvalues --- 0.40425 0.42283 0.43904 0.46136 0.46470 Eigenvalues --- 0.47301 0.83199 RFO step: Lambda=-8.99675492D-03 EMin= 2.38154419D-03 Quartic linear search produced a step of 0.06524. Iteration 1 RMS(Cart)= 0.07278122 RMS(Int)= 0.02250858 Iteration 2 RMS(Cart)= 0.02152939 RMS(Int)= 0.00501059 Iteration 3 RMS(Cart)= 0.00108811 RMS(Int)= 0.00488857 Iteration 4 RMS(Cart)= 0.00000625 RMS(Int)= 0.00488857 Iteration 5 RMS(Cart)= 0.00000010 RMS(Int)= 0.00488857 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80141 -0.00490 -0.00059 -0.00868 -0.00897 2.79244 R2 2.53982 0.00274 -0.00051 -0.00119 -0.00180 2.53801 R3 2.05779 0.00037 -0.00031 -0.00254 -0.00285 2.05494 R4 2.80156 0.00208 -0.00004 -0.01653 -0.01637 2.78519 R5 2.53699 -0.00246 0.00078 0.00955 0.01033 2.54733 R6 2.79375 -0.00035 -0.00012 0.00733 0.00736 2.80111 R7 2.50467 0.02104 -0.00274 0.06610 0.06336 2.56804 R8 2.54177 0.00145 -0.00026 -0.00137 -0.00182 2.53994 R9 2.06003 -0.00014 -0.00037 -0.00441 -0.00478 2.05525 R10 2.76085 -0.00143 0.00026 0.00867 0.00856 2.76941 R11 2.05509 0.00045 -0.00020 -0.00147 -0.00168 2.05341 R12 2.05525 0.00059 -0.00018 -0.00098 -0.00116 2.05409 R13 2.05239 -0.00218 0.00004 -0.00269 -0.00265 2.04973 R14 2.04428 -0.00209 -0.00104 -0.01692 -0.01796 2.02632 R15 2.08315 -0.00752 -0.00133 -0.02674 -0.02806 2.05508 R16 2.01927 0.00435 0.00031 0.01713 0.01744 2.03670 A1 2.13371 -0.00064 -0.00056 -0.01357 -0.01358 2.12013 A2 2.02927 -0.00010 -0.00131 -0.01374 -0.01535 2.01392 A3 2.12015 0.00074 0.00187 0.02724 0.02885 2.14900 A4 2.03582 0.00166 0.00015 0.00954 0.00811 2.04393 A5 2.08500 0.00176 0.00170 0.05377 0.05285 2.13785 A6 2.16011 -0.00333 -0.00096 -0.05644 -0.05961 2.10050 A7 2.04452 -0.00097 0.00014 0.00450 0.00474 2.04926 A8 2.15779 -0.00271 -0.00047 -0.04974 -0.05043 2.10737 A9 2.08086 0.00368 0.00051 0.04534 0.04555 2.12641 A10 2.13311 -0.00044 -0.00073 -0.01496 -0.01552 2.11759 A11 2.02638 0.00028 -0.00102 -0.00835 -0.00945 2.01693 A12 2.12364 0.00016 0.00174 0.02331 0.02498 2.14863 A13 2.10273 0.00026 0.00021 0.00382 0.00370 2.10643 A14 2.12732 0.00053 0.00116 0.01688 0.01821 2.14553 A15 2.05307 -0.00079 -0.00138 -0.02070 -0.02190 2.03116 A16 2.10614 0.00008 0.00031 0.00466 0.00476 2.11090 A17 2.12545 0.00063 0.00102 0.01560 0.01669 2.14215 A18 2.05157 -0.00071 -0.00133 -0.02019 -0.02144 2.03013 A19 2.14584 0.00140 -0.00248 -0.03509 -0.04943 2.09640 A20 2.20547 -0.00474 -0.00357 -0.06767 -0.08309 2.12238 A21 1.93030 0.00349 0.00680 0.11762 0.11226 2.04256 A22 2.14148 0.00225 0.00310 0.04961 0.03319 2.17468 A23 2.24554 -0.00753 -0.00957 -0.15856 -0.18776 2.05778 A24 1.89273 0.00557 0.00757 0.13715 0.12440 2.01713 D1 0.11674 0.00052 0.00393 0.04696 0.05113 0.16787 D2 -2.95545 -0.00066 -0.00339 -0.05608 -0.06377 -3.01922 D3 -3.03605 0.00046 0.00330 0.04112 0.04559 -2.99046 D4 0.17494 -0.00072 -0.00403 -0.06192 -0.06931 0.10563 D5 -0.01244 -0.00032 -0.00083 -0.01957 -0.02108 -0.03353 D6 3.12182 -0.00008 -0.00084 -0.00890 -0.00950 3.11232 D7 3.14092 -0.00025 -0.00016 -0.01315 -0.01480 3.12612 D8 -0.00800 -0.00002 -0.00017 -0.00249 -0.00321 -0.01122 D9 -0.15746 -0.00037 -0.00487 -0.04673 -0.05150 -0.20896 D10 2.97823 -0.00073 0.00012 -0.02716 -0.02709 2.95114 D11 2.91143 0.00110 0.00312 0.06618 0.06567 2.97710 D12 -0.23606 0.00074 0.00811 0.08575 0.09008 -0.14598 D13 0.00831 -0.00122 -0.00468 -0.13714 -0.14092 -0.13261 D14 3.08383 0.00186 -0.02204 0.17826 0.15484 -3.04452 D15 -3.05865 -0.00272 -0.01272 -0.25115 -0.26248 2.96205 D16 0.01686 0.00036 -0.03007 0.06425 0.03328 0.05014 D17 0.10604 -0.00008 0.00301 0.01994 0.02217 0.12821 D18 -3.04578 -0.00001 0.00280 0.02083 0.02371 -3.02208 D19 -3.02993 0.00029 -0.00171 0.00160 -0.00219 -3.03211 D20 0.10144 0.00035 -0.00192 0.00249 -0.00065 0.10079 D21 0.10077 -0.00322 -0.01043 -0.32866 -0.33699 -0.23622 D22 -3.14038 0.00113 -0.03387 0.08747 0.05104 -3.08934 D23 -3.04684 -0.00360 -0.00535 -0.30885 -0.31163 2.92471 D24 -0.00480 0.00075 -0.02880 0.10729 0.07639 0.07159 D25 -0.00071 0.00007 0.00014 0.00800 0.00842 0.00770 D26 3.12849 0.00021 -0.00012 0.00817 0.00855 3.13704 D27 -3.13151 0.00000 0.00037 0.00726 0.00698 -3.12453 D28 -0.00231 0.00014 0.00011 0.00743 0.00712 0.00481 D29 -0.04940 0.00003 -0.00133 -0.00862 -0.00936 -0.05875 D30 3.09923 -0.00020 -0.00133 -0.01898 -0.02038 3.07885 D31 3.10407 -0.00012 -0.00109 -0.00903 -0.00975 3.09432 D32 -0.03049 -0.00035 -0.00109 -0.01940 -0.02077 -0.05126 Item Value Threshold Converged? Maximum Force 0.021041 0.000450 NO RMS Force 0.003308 0.000300 NO Maximum Displacement 0.299436 0.001800 NO RMS Displacement 0.085020 0.001200 NO Predicted change in Energy=-6.452013D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.174011 -2.781861 -1.487633 2 6 0 2.199899 -1.961503 -0.810760 3 6 0 2.085759 -0.498221 -0.945035 4 6 0 1.132914 0.022249 -1.954175 5 6 0 0.296891 -0.797557 -2.614125 6 6 0 0.296204 -2.238459 -2.346689 7 1 0 1.196010 -3.843309 -1.252395 8 1 0 1.155907 1.098348 -2.110187 9 1 0 -0.414418 -0.443815 -3.355504 10 1 0 -0.449292 -2.826460 -2.875844 11 6 0 3.175715 -2.501974 -0.053963 12 1 0 3.160091 -3.561201 0.179081 13 1 0 3.859618 -1.890832 0.501528 14 6 0 2.846367 0.330758 -0.182795 15 1 0 3.410858 0.019719 0.693145 16 1 0 2.690853 1.392524 -0.283153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477697 0.000000 3 C 2.518076 1.473856 0.000000 4 C 2.842953 2.526090 1.482284 0.000000 5 C 2.444542 2.868507 2.464855 1.344080 0.000000 6 C 1.343059 2.461674 2.862791 2.442325 1.465510 7 H 1.087425 2.178079 3.475016 3.929251 3.455333 8 H 3.929875 3.484411 2.184316 1.087592 2.141569 9 H 3.387995 3.951424 3.473357 2.138966 1.086617 10 H 2.136407 3.468564 3.946544 3.386443 2.177553 11 C 2.478016 1.347987 2.448886 3.762386 4.212730 12 H 2.707364 2.112057 3.435065 4.636954 4.861856 13 H 3.458783 2.117017 2.679270 4.138269 4.857527 14 C 3.766666 2.463071 1.358948 2.483724 3.699228 15 H 4.196204 2.766477 2.169742 3.492469 4.615491 16 H 4.601855 3.430583 2.092640 2.664046 3.995114 6 7 8 9 10 6 C 0.000000 7 H 2.140718 0.000000 8 H 3.453882 5.015714 0.000000 9 H 2.177944 4.309652 2.528833 0.000000 10 H 1.086976 2.525190 4.308946 2.430697 0.000000 11 C 3.690206 2.674818 4.611941 5.293888 4.605321 12 H 4.041165 2.446697 5.564970 5.915108 4.785401 13 H 4.575052 3.739414 4.802739 5.936155 5.554165 14 C 4.217421 4.614169 2.676133 4.615058 5.299237 15 H 4.903165 4.859389 3.755917 5.589200 5.978225 16 H 4.814204 5.530636 2.404299 4.738585 5.863650 11 12 13 14 15 11 C 0.000000 12 H 1.084672 0.000000 13 H 1.072281 1.839413 0.000000 14 C 2.854722 3.921316 2.535831 0.000000 15 H 2.640530 3.626311 1.971880 1.087504 0.000000 16 H 3.931251 4.997322 3.572417 1.077777 1.831981 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698826 -1.417409 -0.098116 2 6 0 -0.608356 -0.742634 0.041688 3 6 0 -0.612011 0.730510 -0.003982 4 6 0 0.697201 1.419417 0.088427 5 6 0 1.851950 0.732086 0.062387 6 6 0 1.850799 -0.727557 -0.068614 7 1 0 0.656109 -2.498413 -0.208107 8 1 0 0.652605 2.503128 0.168672 9 1 0 2.825637 1.210478 0.124125 10 1 0 2.824228 -1.205515 -0.142831 11 6 0 -1.766381 -1.423483 0.153442 12 1 0 -1.779937 -2.499823 0.019935 13 1 0 -2.714096 -0.922018 0.165942 14 6 0 -1.778999 1.419510 -0.104758 15 1 0 -2.737070 0.976486 -0.366474 16 1 0 -1.725650 2.493037 -0.184108 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2910282 2.3242075 1.3699406 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.8641659722 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_xylylene_minopt_test1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001883 -0.000051 -0.002260 Ang= 0.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.934266240277E-01 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 1.0038 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 0.008870834 0.000606224 0.003213323 2 6 -0.001765413 -0.005245217 0.002948341 3 6 0.012377446 0.012748813 0.000347161 4 6 0.008805858 -0.000801809 0.006599817 5 6 -0.000851479 -0.004833396 0.000632814 6 6 -0.002200162 0.004596330 -0.002629996 7 1 -0.001350697 -0.001188314 -0.001348158 8 1 -0.001138438 0.000282875 -0.001443327 9 1 -0.000146875 0.001589027 -0.000368513 10 1 -0.000460982 -0.001444016 0.000394717 11 6 -0.021009796 -0.006747751 0.004428121 12 1 0.008681596 0.001445724 -0.002738209 13 1 0.008379459 -0.002676559 -0.000547110 14 6 -0.030246876 -0.003763376 -0.000969797 15 1 0.003550446 0.001460270 -0.009823666 16 1 0.008505078 0.003971177 0.001304483 ------------------------------------------------------------------- Cartesian Forces: Max 0.030246876 RMS 0.007126155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014486624 RMS 0.004707343 Search for a local minimum. Step number 7 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 6 DE= 3.96D-03 DEPred=-6.45D-03 R=-6.14D-01 Trust test=-6.14D-01 RLast= 6.78D-01 DXMaxT set to 1.20D+00 ITU= -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.64250. Iteration 1 RMS(Cart)= 0.05436700 RMS(Int)= 0.00477408 Iteration 2 RMS(Cart)= 0.00516798 RMS(Int)= 0.00111165 Iteration 3 RMS(Cart)= 0.00003494 RMS(Int)= 0.00111116 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00111116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79244 -0.00353 0.00576 0.00000 0.00570 2.79815 R2 2.53801 0.00234 0.00116 0.00000 0.00118 2.53919 R3 2.05494 0.00084 0.00183 0.00000 0.00183 2.05677 R4 2.78519 0.01412 0.01052 0.00000 0.01048 2.79566 R5 2.54733 0.00098 -0.00664 0.00000 -0.00664 2.54069 R6 2.80111 -0.00733 -0.00473 0.00000 -0.00476 2.79635 R7 2.56804 -0.01449 -0.04071 0.00000 -0.04071 2.52733 R8 2.53994 0.00120 0.00117 0.00000 0.00122 2.54116 R9 2.05525 0.00046 0.00307 0.00000 0.00307 2.05832 R10 2.76941 -0.00329 -0.00550 0.00000 -0.00543 2.76399 R11 2.05341 0.00086 0.00108 0.00000 0.00108 2.05449 R12 2.05409 0.00091 0.00075 0.00000 0.00075 2.05483 R13 2.04973 -0.00213 0.00171 0.00000 0.00171 2.05144 R14 2.02632 0.00354 0.01154 0.00000 0.01154 2.03786 R15 2.05508 -0.00649 0.01803 0.00000 0.01803 2.07312 R16 2.03670 0.00256 -0.01120 0.00000 -0.01120 2.02550 A1 2.12013 0.00119 0.00872 0.00000 0.00861 2.12875 A2 2.01392 0.00152 0.00986 0.00000 0.00992 2.02384 A3 2.14900 -0.00271 -0.01854 0.00000 -0.01848 2.13052 A4 2.04393 -0.00208 -0.00521 0.00000 -0.00488 2.03905 A5 2.13785 -0.00977 -0.03396 0.00000 -0.03346 2.10438 A6 2.10050 0.01194 0.03830 0.00000 0.03885 2.13935 A7 2.04926 -0.00150 -0.00305 0.00000 -0.00308 2.04618 A8 2.10737 0.01025 0.03240 0.00000 0.03245 2.13981 A9 2.12641 -0.00874 -0.02926 0.00000 -0.02921 2.09719 A10 2.11759 0.00189 0.00997 0.00000 0.00994 2.12753 A11 2.01693 0.00089 0.00607 0.00000 0.00609 2.02302 A12 2.14863 -0.00278 -0.01605 0.00000 -0.01604 2.13259 A13 2.10643 0.00085 -0.00238 0.00000 -0.00230 2.10413 A14 2.14553 -0.00186 -0.01170 0.00000 -0.01173 2.13379 A15 2.03116 0.00101 0.01407 0.00000 0.01404 2.04520 A16 2.11090 -0.00020 -0.00306 0.00000 -0.00302 2.10788 A17 2.14215 -0.00115 -0.01073 0.00000 -0.01074 2.13141 A18 2.03013 0.00135 0.01378 0.00000 0.01376 2.04389 A19 2.09640 0.00521 0.03176 0.00000 0.03450 2.13091 A20 2.12238 0.00466 0.05339 0.00000 0.05613 2.17851 A21 2.04256 -0.00737 -0.07213 0.00000 -0.06938 1.97318 A22 2.17468 -0.00227 -0.02133 0.00000 -0.01678 2.15790 A23 2.05778 0.01055 0.12064 0.00000 0.12519 2.18297 A24 2.01713 -0.00510 -0.07993 0.00000 -0.07538 1.94175 D1 0.16787 -0.00135 -0.03285 0.00000 -0.03292 0.13495 D2 -3.01922 0.00119 0.04097 0.00000 0.04195 -2.97728 D3 -2.99046 -0.00122 -0.02929 0.00000 -0.02956 -3.02003 D4 0.10563 0.00131 0.04453 0.00000 0.04530 0.15093 D5 -0.03353 0.00063 0.01355 0.00000 0.01370 -0.01982 D6 3.11232 0.00041 0.00610 0.00000 0.00605 3.11837 D7 3.12612 0.00045 0.00951 0.00000 0.00985 3.13597 D8 -0.01122 0.00023 0.00206 0.00000 0.00219 -0.00902 D9 -0.20896 0.00090 0.03309 0.00000 0.03308 -0.17588 D10 2.95114 0.00085 0.01740 0.00000 0.01742 2.96856 D11 2.97710 -0.00099 -0.04219 0.00000 -0.04139 2.93571 D12 -0.14598 -0.00104 -0.05787 0.00000 -0.05705 -0.20304 D13 -0.13261 0.00544 0.09054 0.00000 0.09054 -0.04207 D14 -3.04452 -0.00662 -0.09948 0.00000 -0.09940 3.13926 D15 2.96205 0.00768 0.16865 0.00000 0.16857 3.13062 D16 0.05014 -0.00438 -0.02138 0.00000 -0.02137 0.02877 D17 0.12821 0.00010 -0.01424 0.00000 -0.01408 0.11413 D18 -3.02208 -0.00019 -0.01523 0.00000 -0.01526 -3.03733 D19 -3.03211 0.00037 0.00140 0.00000 0.00187 -3.03025 D20 0.10079 0.00007 0.00042 0.00000 0.00069 0.10148 D21 -0.23622 0.00761 0.21652 0.00000 0.21651 -0.01971 D22 -3.08934 -0.00506 -0.03279 0.00000 -0.03267 -3.12201 D23 2.92471 0.00746 0.20022 0.00000 0.20010 3.12482 D24 0.07159 -0.00520 -0.04908 0.00000 -0.04908 0.02252 D25 0.00770 -0.00069 -0.00541 0.00000 -0.00547 0.00223 D26 3.13704 -0.00041 -0.00549 0.00000 -0.00561 3.13143 D27 -3.12453 -0.00039 -0.00449 0.00000 -0.00435 -3.12887 D28 0.00481 -0.00011 -0.00457 0.00000 -0.00448 0.00033 D29 -0.05875 -0.00010 0.00601 0.00000 0.00589 -0.05287 D30 3.07885 0.00010 0.01309 0.00000 0.01311 3.09196 D31 3.09432 -0.00034 0.00626 0.00000 0.00618 3.10051 D32 -0.05126 -0.00014 0.01335 0.00000 0.01341 -0.03785 Item Value Threshold Converged? Maximum Force 0.014487 0.000450 NO RMS Force 0.004707 0.000300 NO Maximum Displacement 0.192847 0.001800 NO RMS Displacement 0.054948 0.001200 NO Predicted change in Energy=-1.908325D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.165291 -2.773042 -1.465960 2 6 0 2.164921 -1.947237 -0.750906 3 6 0 2.060886 -0.480804 -0.916374 4 6 0 1.126760 0.019630 -1.949176 5 6 0 0.303717 -0.803959 -2.621916 6 6 0 0.303312 -2.240856 -2.348714 7 1 0 1.179948 -3.838213 -1.242805 8 1 0 1.140867 1.094812 -2.122896 9 1 0 -0.391355 -0.441455 -3.375204 10 1 0 -0.417583 -2.848074 -2.890904 11 6 0 3.133452 -2.526345 -0.020023 12 1 0 3.196506 -3.602929 0.104328 13 1 0 3.895667 -1.992882 0.525289 14 6 0 2.771714 0.379733 -0.179591 15 1 0 3.468151 0.072533 0.610418 16 1 0 2.715130 1.447493 -0.254068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480715 0.000000 3 C 2.521605 1.479401 0.000000 4 C 2.834431 2.526300 1.479766 0.000000 5 C 2.440457 2.876081 2.470010 1.344723 0.000000 6 C 1.343683 2.470787 2.870269 2.438748 1.462638 7 H 1.088394 2.188133 3.486374 3.922339 3.446219 8 H 3.923322 3.490717 2.187395 1.089217 2.134286 9 H 3.391851 3.960917 3.472878 2.133267 1.087187 10 H 2.131099 3.472812 3.955445 3.390512 2.184269 11 C 2.454639 1.344473 2.477515 3.772324 4.212346 12 H 2.698213 2.130003 3.475504 4.650125 4.861571 13 H 3.468239 2.150870 2.780503 4.223746 4.921438 14 C 3.765014 2.471718 1.337404 2.442740 3.668391 15 H 4.208540 2.762442 2.148876 3.469356 4.607588 16 H 4.656565 3.474733 2.141264 2.726738 4.060869 6 7 8 9 10 6 C 0.000000 7 H 2.131449 0.000000 8 H 3.446618 5.011070 0.000000 9 H 2.184969 4.307445 2.505214 0.000000 10 H 1.087370 2.499742 4.308707 2.455005 0.000000 11 C 3.676138 2.651861 4.637375 5.294173 4.577698 12 H 4.030289 2.436520 5.590613 5.913950 4.754247 13 H 4.607212 3.729147 4.912807 5.999945 5.568291 14 C 4.203045 4.631977 2.635799 4.570700 5.285979 15 H 4.911663 4.895329 3.732601 5.571817 5.990670 16 H 4.879377 5.592233 2.468847 4.791645 5.934534 11 12 13 14 15 11 C 0.000000 12 H 1.085575 0.000000 13 H 1.078388 1.805073 0.000000 14 C 2.932849 4.015303 2.718351 0.000000 15 H 2.695116 3.720073 2.110914 1.097046 0.000000 16 H 4.002644 5.085955 3.719845 1.071849 1.790221 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.687030 -1.414448 -0.106769 2 6 0 -0.625785 -0.738013 0.000317 3 6 0 -0.618024 0.741274 -0.016311 4 6 0 0.695994 1.412916 0.093058 5 6 0 1.850284 0.723341 0.073581 6 6 0 1.844236 -0.733081 -0.060988 7 1 0 0.657807 -2.497381 -0.211672 8 1 0 0.669928 2.498313 0.180395 9 1 0 2.819119 1.211549 0.144204 10 1 0 2.810049 -1.229386 -0.118104 11 6 0 -1.754791 -1.454458 0.140531 12 1 0 -1.752582 -2.540030 0.141646 13 1 0 -2.744128 -1.034074 0.226623 14 6 0 -1.736723 1.466617 -0.121386 15 1 0 -2.737730 1.028876 -0.220767 16 1 0 -1.775786 2.537241 -0.154523 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2239629 2.3499307 1.3667478 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6890976045 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_xylylene_minopt_test1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000666 -0.000017 -0.000836 Ang= 0.12 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001210 0.000025 0.001421 Ang= -0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.878350206386E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005635397 0.001286821 0.004446046 2 6 -0.000028344 -0.005655780 -0.001723760 3 6 -0.004259784 0.002676759 -0.006788156 4 6 0.002920301 -0.000393677 0.003600683 5 6 -0.000861535 -0.002885872 0.000713799 6 6 -0.001154201 0.003237828 -0.002221805 7 1 -0.000279146 -0.000592390 -0.000271014 8 1 -0.000368476 -0.000030333 -0.000577548 9 1 -0.000158843 0.000238412 -0.000590207 10 1 -0.000659123 -0.000359863 -0.000124187 11 6 -0.004883822 -0.004898679 0.001043463 12 1 0.001398656 0.002340527 -0.000363701 13 1 0.000117601 0.000662037 -0.001408352 14 6 0.007856294 0.000202952 0.012622941 15 1 -0.004541252 0.000967263 -0.005918860 16 1 -0.000733722 0.003203995 -0.002439344 ------------------------------------------------------------------- Cartesian Forces: Max 0.012622941 RMS 0.003424422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007416088 RMS 0.001799866 Search for a local minimum. Step number 8 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 6 8 ITU= 0 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00246 0.00260 0.00458 0.01444 0.01796 Eigenvalues --- 0.02144 0.02152 0.02154 0.02155 0.02156 Eigenvalues --- 0.02160 0.02178 0.02508 0.07476 0.15119 Eigenvalues --- 0.15849 0.15999 0.15999 0.16000 0.16060 Eigenvalues --- 0.16205 0.20544 0.21998 0.23657 0.24582 Eigenvalues --- 0.24790 0.29119 0.33689 0.33715 0.33723 Eigenvalues --- 0.33747 0.35046 0.37134 0.37223 0.37297 Eigenvalues --- 0.40460 0.42327 0.43757 0.46101 0.46427 Eigenvalues --- 0.47437 0.83167 RFO step: Lambda=-1.62485570D-03 EMin= 2.46173389D-03 Quartic linear search produced a step of -0.00158. Iteration 1 RMS(Cart)= 0.02940103 RMS(Int)= 0.00284016 Iteration 2 RMS(Cart)= 0.00243946 RMS(Int)= 0.00179152 Iteration 3 RMS(Cart)= 0.00000511 RMS(Int)= 0.00179152 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00179152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79815 -0.00452 0.00001 -0.01854 -0.01853 2.77962 R2 2.53919 0.00259 0.00000 0.00798 0.00796 2.54715 R3 2.05677 0.00052 0.00000 0.00142 0.00142 2.05818 R4 2.79566 0.00591 0.00001 0.01033 0.01037 2.80603 R5 2.54069 -0.00201 -0.00001 -0.01741 -0.01742 2.52327 R6 2.79635 -0.00303 0.00000 -0.00971 -0.00970 2.78665 R7 2.52733 0.00654 -0.00004 0.03266 0.03262 2.55995 R8 2.54116 0.00135 0.00000 0.00459 0.00458 2.54573 R9 2.05832 0.00006 0.00000 -0.00091 -0.00090 2.05742 R10 2.76399 -0.00207 0.00000 -0.00623 -0.00626 2.75773 R11 2.05449 0.00059 0.00000 0.00208 0.00209 2.05657 R12 2.05483 0.00070 0.00000 0.00266 0.00266 2.05749 R13 2.05144 -0.00228 0.00000 -0.00949 -0.00948 2.04195 R14 2.03786 -0.00030 0.00001 -0.00727 -0.00726 2.03060 R15 2.07312 -0.00742 0.00002 -0.03481 -0.03480 2.03832 R16 2.02550 0.00340 -0.00001 0.01507 0.01506 2.04056 A1 2.12875 -0.00010 0.00001 -0.00395 -0.00392 2.12483 A2 2.02384 0.00053 0.00001 -0.00031 -0.00032 2.02352 A3 2.13052 -0.00043 -0.00002 0.00430 0.00427 2.13479 A4 2.03905 0.00043 -0.00001 0.00644 0.00640 2.04546 A5 2.10438 -0.00196 -0.00003 0.00168 0.00150 2.10589 A6 2.13935 0.00153 0.00003 -0.00741 -0.00752 2.13184 A7 2.04618 -0.00105 0.00000 -0.00273 -0.00274 2.04344 A8 2.13981 0.00160 0.00003 -0.00655 -0.00663 2.13318 A9 2.09719 -0.00055 -0.00003 0.00933 0.00919 2.10638 A10 2.12753 0.00031 0.00001 -0.00209 -0.00205 2.12548 A11 2.02302 0.00053 0.00001 0.00182 0.00181 2.02483 A12 2.13259 -0.00084 -0.00001 0.00029 0.00026 2.13285 A13 2.10413 0.00046 0.00000 0.00261 0.00259 2.10672 A14 2.13379 -0.00032 -0.00001 0.00324 0.00322 2.13701 A15 2.04520 -0.00014 0.00001 -0.00575 -0.00575 2.03945 A16 2.10788 -0.00004 0.00000 0.00018 0.00015 2.10803 A17 2.13141 0.00001 -0.00001 0.00470 0.00467 2.13608 A18 2.04389 0.00003 0.00001 -0.00485 -0.00485 2.03904 A19 2.13091 0.00231 0.00002 0.01586 0.00722 2.13812 A20 2.17851 -0.00211 0.00004 -0.03470 -0.04333 2.13518 A21 1.97318 -0.00014 -0.00007 0.02668 0.01776 1.99093 A22 2.15790 -0.00021 -0.00003 0.00788 0.00785 2.16575 A23 2.18297 -0.00189 0.00010 -0.05627 -0.05618 2.12679 A24 1.94175 0.00214 -0.00008 0.04863 0.04855 1.99030 D1 0.13495 -0.00012 -0.00003 0.00197 0.00199 0.13694 D2 -2.97728 -0.00028 0.00003 -0.02442 -0.02444 -3.00171 D3 -3.02003 -0.00005 -0.00003 0.00518 0.00521 -3.01482 D4 0.15093 -0.00021 0.00004 -0.02120 -0.02122 0.12971 D5 -0.01982 -0.00002 0.00001 -0.00617 -0.00618 -0.02600 D6 3.11837 0.00012 0.00001 0.00619 0.00622 3.12459 D7 3.13597 -0.00010 0.00001 -0.00954 -0.00956 3.12641 D8 -0.00902 0.00004 0.00000 0.00281 0.00284 -0.00619 D9 -0.17588 0.00008 0.00003 0.00254 0.00254 -0.17334 D10 2.96856 -0.00017 0.00002 -0.02068 -0.02056 2.94801 D11 2.93571 0.00018 -0.00004 0.02967 0.02956 2.96526 D12 -0.20304 -0.00007 -0.00005 0.00645 0.00647 -0.19657 D13 -0.04207 0.00091 0.00008 0.18300 0.18227 0.14020 D14 3.13926 -0.00092 -0.00009 -0.07843 -0.07781 3.06145 D15 3.13062 0.00076 0.00015 0.15481 0.15426 -2.99830 D16 0.02877 -0.00107 -0.00002 -0.10662 -0.10583 -0.07706 D17 0.11413 -0.00006 -0.00001 -0.00406 -0.00408 0.11005 D18 -3.03733 -0.00007 -0.00001 -0.00208 -0.00209 -3.03943 D19 -3.03025 0.00018 0.00000 0.01854 0.01861 -3.01163 D20 0.10148 0.00018 0.00000 0.02052 0.02060 0.12208 D21 -0.01971 0.00058 0.00019 0.00572 0.00591 -0.01380 D22 -3.12201 -0.00077 -0.00003 -0.00342 -0.00344 -3.12545 D23 3.12482 0.00032 0.00018 -0.01814 -0.01797 3.10684 D24 0.02252 -0.00102 -0.00004 -0.02728 -0.02733 -0.00481 D25 0.00223 -0.00019 0.00000 -0.00074 -0.00070 0.00153 D26 3.13143 0.00002 0.00000 0.00898 0.00902 3.14045 D27 -3.12887 -0.00019 0.00000 -0.00285 -0.00282 -3.13169 D28 0.00033 0.00002 0.00000 0.00687 0.00690 0.00723 D29 -0.05287 0.00004 0.00001 0.00553 0.00552 -0.04735 D30 3.09196 -0.00009 0.00001 -0.00625 -0.00623 3.08573 D31 3.10051 -0.00016 0.00001 -0.00377 -0.00373 3.09677 D32 -0.03785 -0.00029 0.00001 -0.01554 -0.01548 -0.05334 Item Value Threshold Converged? Maximum Force 0.007416 0.000450 NO RMS Force 0.001800 0.000300 NO Maximum Displacement 0.123374 0.001800 NO RMS Displacement 0.029715 0.001200 NO Predicted change in Energy=-9.046639D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.159411 -2.776559 -1.452158 2 6 0 2.155527 -1.956682 -0.745667 3 6 0 2.067515 -0.484367 -0.917240 4 6 0 1.141298 0.017039 -1.949353 5 6 0 0.313412 -0.807003 -2.620438 6 6 0 0.303465 -2.239967 -2.344486 7 1 0 1.164336 -3.839979 -1.216899 8 1 0 1.162530 1.090628 -2.129104 9 1 0 -0.375026 -0.448519 -3.383275 10 1 0 -0.427484 -2.839359 -2.884741 11 6 0 3.094910 -2.528820 0.011386 12 1 0 3.246613 -3.598316 0.039042 13 1 0 3.878410 -1.962722 0.480756 14 6 0 2.781207 0.375959 -0.151995 15 1 0 3.449653 0.070941 0.637682 16 1 0 2.701609 1.446132 -0.272014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470909 0.000000 3 C 2.522881 1.484889 0.000000 4 C 2.837555 2.524499 1.474633 0.000000 5 C 2.441258 2.868783 2.466141 1.347144 0.000000 6 C 1.347896 2.463048 2.868977 2.439707 1.459326 7 H 1.089144 2.179754 3.487930 3.926017 3.448614 8 H 3.925990 3.490851 2.183626 1.088740 2.136215 9 H 3.391677 3.954140 3.471111 2.138250 1.088291 10 H 2.138802 3.467953 3.955005 3.390433 2.179278 11 C 2.439158 1.335257 2.469347 3.760650 4.198557 12 H 2.693580 2.121603 3.464307 4.632154 4.844371 13 H 3.433867 2.114823 2.723834 4.161330 4.864392 14 C 3.776111 2.486993 1.354666 2.459395 3.685462 15 H 4.209619 2.774828 2.153243 3.467587 4.606750 16 H 4.647820 3.478749 2.131952 2.700063 4.036731 6 7 8 9 10 6 C 0.000000 7 H 2.138362 0.000000 8 H 3.446337 5.014281 0.000000 9 H 2.179154 4.308691 2.511174 0.000000 10 H 1.088776 2.513331 4.306266 2.442826 0.000000 11 C 3.664114 2.637221 4.627763 5.281271 4.570694 12 H 4.023486 2.443699 5.570498 5.894891 4.756418 13 H 4.564986 3.711108 4.848745 5.942665 5.534961 14 C 4.217735 4.639227 2.653268 4.591595 5.301119 15 H 4.912445 4.894633 3.731729 5.573697 5.992453 16 H 4.861436 5.585605 2.438018 4.768158 5.914642 11 12 13 14 15 11 C 0.000000 12 H 1.080556 0.000000 13 H 1.074546 1.808161 0.000000 14 C 2.926233 4.005990 2.659634 0.000000 15 H 2.697562 3.723310 2.084285 1.078631 0.000000 16 H 4.004403 5.083330 3.683994 1.079820 1.810599 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.704322 -1.407507 -0.109724 2 6 0 -0.607644 -0.752239 0.004043 3 6 0 -0.627850 0.732477 -0.006199 4 6 0 0.671360 1.422268 0.097648 5 6 0 1.837004 0.747422 0.072079 6 6 0 1.854058 -0.705569 -0.062673 7 1 0 0.687638 -2.490538 -0.223748 8 1 0 0.630483 2.506471 0.188133 9 1 0 2.801725 1.245519 0.146841 10 1 0 2.831035 -1.181364 -0.130251 11 6 0 -1.723497 -1.477191 0.114620 12 1 0 -1.708462 -2.548786 0.252674 13 1 0 -2.687207 -1.028540 0.271540 14 6 0 -1.777519 1.438386 -0.128963 15 1 0 -2.752722 0.991000 -0.239741 16 1 0 -1.783885 2.517973 -0.150434 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2275731 2.3528938 1.3687301 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.7934198196 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_xylylene_minopt_test1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.000168 -0.000232 -0.007496 Ang= 0.86 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.889194529602E-01 A.U. after 12 cycles NFock= 11 Conv=0.99D-08 -V/T= 1.0036 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 -0.001827203 0.000355895 -0.002421561 2 6 -0.009048007 0.005721471 -0.002848198 3 6 0.005001657 0.008960481 0.008398892 4 6 0.001871955 -0.000906735 0.001336298 5 6 0.000759502 -0.000042575 0.000222218 6 6 0.000156731 -0.000739728 0.001138415 7 1 -0.000846045 -0.000450227 -0.000946287 8 1 -0.000649742 0.000220410 -0.000684965 9 1 0.000074016 0.000850715 0.000146965 10 1 0.000353452 -0.000627650 0.000412320 11 6 0.013852356 -0.006720723 -0.008315045 12 1 -0.002264482 -0.000245839 0.006358409 13 1 0.001266916 -0.000205113 0.006376817 14 6 -0.010394235 -0.006277564 -0.009032162 15 1 -0.000030825 0.000032265 -0.000864985 16 1 0.001723953 0.000074916 0.000722869 ------------------------------------------------------------------- Cartesian Forces: Max 0.013852356 RMS 0.004444321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014622704 RMS 0.002904318 Search for a local minimum. Step number 9 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 6 9 8 DE= 1.08D-03 DEPred=-9.05D-04 R=-1.20D+00 Trust test=-1.20D+00 RLast= 3.02D-01 DXMaxT set to 6.00D-01 ITU= -1 0 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.69581. Iteration 1 RMS(Cart)= 0.02097198 RMS(Int)= 0.00114028 Iteration 2 RMS(Cart)= 0.00116423 RMS(Int)= 0.00038035 Iteration 3 RMS(Cart)= 0.00000150 RMS(Int)= 0.00038035 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77962 0.00295 0.01289 0.00000 0.01289 2.79251 R2 2.54715 -0.00208 -0.00554 0.00000 -0.00554 2.54162 R3 2.05818 0.00023 -0.00099 0.00000 -0.00099 2.05720 R4 2.80603 0.00298 -0.00722 0.00000 -0.00722 2.79881 R5 2.52327 0.01462 0.01212 0.00000 0.01212 2.53539 R6 2.78665 -0.00179 0.00675 0.00000 0.00675 2.79340 R7 2.55995 -0.01369 -0.02270 0.00000 -0.02270 2.53725 R8 2.54573 -0.00101 -0.00318 0.00000 -0.00318 2.54255 R9 2.05742 0.00032 0.00063 0.00000 0.00063 2.05805 R10 2.75773 0.00001 0.00436 0.00000 0.00436 2.76209 R11 2.05657 0.00013 -0.00145 0.00000 -0.00145 2.05512 R12 2.05749 -0.00010 -0.00185 0.00000 -0.00185 2.05564 R13 2.04195 0.00009 0.00660 0.00000 0.00660 2.04855 R14 2.03060 0.00360 0.00505 0.00000 0.00505 2.03565 R15 2.03832 -0.00066 0.02421 0.00000 0.02421 2.06253 R16 2.04056 -0.00013 -0.01048 0.00000 -0.01048 2.03008 A1 2.12483 0.00074 0.00273 0.00000 0.00272 2.12755 A2 2.02352 0.00098 0.00022 0.00000 0.00022 2.02375 A3 2.13479 -0.00172 -0.00297 0.00000 -0.00297 2.13182 A4 2.04546 -0.00189 -0.00446 0.00000 -0.00445 2.04101 A5 2.10589 -0.00098 -0.00105 0.00000 -0.00102 2.10487 A6 2.13184 0.00287 0.00523 0.00000 0.00526 2.13710 A7 2.04344 0.00009 0.00190 0.00000 0.00190 2.04535 A8 2.13318 0.00227 0.00461 0.00000 0.00464 2.13782 A9 2.10638 -0.00235 -0.00639 0.00000 -0.00637 2.10001 A10 2.12548 0.00071 0.00143 0.00000 0.00142 2.12690 A11 2.02483 0.00059 -0.00126 0.00000 -0.00126 2.02358 A12 2.13285 -0.00130 -0.00018 0.00000 -0.00017 2.13267 A13 2.10672 0.00035 -0.00180 0.00000 -0.00180 2.10492 A14 2.13701 -0.00104 -0.00224 0.00000 -0.00224 2.13478 A15 2.03945 0.00069 0.00400 0.00000 0.00400 2.04345 A16 2.10803 -0.00005 -0.00011 0.00000 -0.00010 2.10793 A17 2.13608 -0.00082 -0.00325 0.00000 -0.00325 2.13283 A18 2.03904 0.00087 0.00338 0.00000 0.00338 2.04242 A19 2.13812 0.00182 -0.00502 0.00000 -0.00316 2.13496 A20 2.13518 0.00322 0.03015 0.00000 0.03201 2.16719 A21 1.99093 -0.00326 -0.01236 0.00000 -0.01049 1.98044 A22 2.16575 -0.00133 -0.00546 0.00000 -0.00546 2.16029 A23 2.12679 0.00240 0.03909 0.00000 0.03909 2.16588 A24 1.99030 -0.00105 -0.03378 0.00000 -0.03378 1.95652 D1 0.13694 0.00002 -0.00139 0.00000 -0.00140 0.13554 D2 -3.00171 -0.00017 0.01700 0.00000 0.01702 -2.98470 D3 -3.01482 -0.00003 -0.00362 0.00000 -0.00364 -3.01845 D4 0.12971 -0.00022 0.01477 0.00000 0.01478 0.14449 D5 -0.02600 0.00012 0.00430 0.00000 0.00431 -0.02170 D6 3.12459 -0.00005 -0.00433 0.00000 -0.00433 3.12026 D7 3.12641 0.00015 0.00665 0.00000 0.00666 3.13307 D8 -0.00619 -0.00002 -0.00197 0.00000 -0.00198 -0.00816 D9 -0.17334 -0.00024 -0.00176 0.00000 -0.00176 -0.17510 D10 2.94801 0.00008 0.01430 0.00000 0.01428 2.96229 D11 2.96526 -0.00005 -0.02057 0.00000 -0.02055 2.94471 D12 -0.19657 0.00027 -0.00450 0.00000 -0.00451 -0.20108 D13 0.14020 -0.00560 -0.12683 0.00000 -0.12679 0.01341 D14 3.06145 0.00415 0.05414 0.00000 0.05413 3.11557 D15 -2.99830 -0.00579 -0.10734 0.00000 -0.10732 -3.10562 D16 -0.07706 0.00396 0.07364 0.00000 0.07360 -0.00346 D17 0.11005 0.00043 0.00284 0.00000 0.00284 0.11289 D18 -3.03943 0.00022 0.00146 0.00000 0.00146 -3.03797 D19 -3.01163 0.00006 -0.01295 0.00000 -0.01297 -3.02460 D20 0.12208 -0.00014 -0.01433 0.00000 -0.01435 0.10773 D21 -0.01380 0.00029 -0.00412 0.00000 -0.00412 -0.01791 D22 -3.12545 -0.00088 0.00239 0.00000 0.00239 -3.12306 D23 3.10684 0.00065 0.01251 0.00000 0.01251 3.11935 D24 -0.00481 -0.00052 0.01902 0.00000 0.01902 0.01421 D25 0.00153 -0.00007 0.00049 0.00000 0.00048 0.00201 D26 3.14045 -0.00025 -0.00627 0.00000 -0.00628 3.13417 D27 -3.13169 0.00013 0.00196 0.00000 0.00195 -3.12974 D28 0.00723 -0.00005 -0.00480 0.00000 -0.00481 0.00242 D29 -0.04735 -0.00025 -0.00384 0.00000 -0.00384 -0.05118 D30 3.08573 -0.00010 0.00434 0.00000 0.00434 3.09006 D31 3.09677 -0.00008 0.00260 0.00000 0.00259 3.09936 D32 -0.05334 0.00007 0.01077 0.00000 0.01076 -0.04257 Item Value Threshold Converged? Maximum Force 0.014623 0.000450 NO RMS Force 0.002904 0.000300 NO Maximum Displacement 0.085480 0.001800 NO RMS Displacement 0.020797 0.001200 NO Predicted change in Energy=-2.770937D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.163470 -2.774012 -1.461782 2 6 0 2.162034 -1.949958 -0.749395 3 6 0 2.062837 -0.481726 -0.916777 4 6 0 1.131082 0.018957 -1.949363 5 6 0 0.306557 -0.804818 -2.621537 6 6 0 0.303278 -2.240517 -2.347438 7 1 0 1.175199 -3.838666 -1.234903 8 1 0 1.147338 1.093655 -2.124968 9 1 0 -0.386531 -0.443563 -3.377731 10 1 0 -0.420694 -2.845407 -2.888988 11 6 0 3.121765 -2.526996 -0.010463 12 1 0 3.212145 -3.603107 0.084276 13 1 0 3.890966 -1.984105 0.512988 14 6 0 2.774614 0.378814 -0.171414 15 1 0 3.462519 0.072294 0.618575 16 1 0 2.710808 1.447560 -0.259582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477731 0.000000 3 C 2.521996 1.481067 0.000000 4 C 2.835394 2.525749 1.478203 0.000000 5 C 2.440708 2.873856 2.468828 1.345461 0.000000 6 C 1.344966 2.468428 2.869875 2.439046 1.461633 7 H 1.088622 2.185584 3.486853 3.923474 3.446958 8 H 3.924146 3.490757 2.186250 1.089072 2.134876 9 H 3.391807 3.958858 3.472341 2.134785 1.087523 10 H 2.133446 3.471336 3.955317 3.390499 2.182757 11 C 2.449952 1.341670 2.475048 3.768823 4.208206 12 H 2.697177 2.128531 3.473620 4.646058 4.857395 13 H 3.458743 2.141024 2.764675 4.206232 4.905502 14 C 3.768441 2.476387 1.342655 2.447815 3.673607 15 H 4.208915 2.766244 2.150199 3.468825 4.607358 16 H 4.654160 3.476233 2.138672 2.718786 4.053697 6 7 8 9 10 6 C 0.000000 7 H 2.133555 0.000000 8 H 3.446540 5.012063 0.000000 9 H 2.183205 4.307834 2.507032 0.000000 10 H 1.087798 2.503884 4.307977 2.451304 0.000000 11 C 3.672518 2.647424 4.634501 5.290305 4.575621 12 H 4.028820 2.438211 5.586033 5.909203 4.755201 13 H 4.595573 3.724233 4.894784 5.983974 5.559289 14 C 4.207550 4.634250 2.641098 4.577074 5.290634 15 H 4.911937 4.895183 3.732328 5.572410 5.991271 16 H 4.874142 5.590485 2.459543 4.784632 5.928714 11 12 13 14 15 11 C 0.000000 12 H 1.084048 0.000000 13 H 1.077219 1.807141 0.000000 14 C 2.930895 4.014038 2.701487 0.000000 15 H 2.695942 3.722463 2.103209 1.091444 0.000000 16 H 4.003503 5.087123 3.710251 1.074274 1.796549 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.692054 -1.412455 -0.107693 2 6 0 -0.620408 -0.742213 0.001442 3 6 0 -0.620851 0.738781 -0.013214 4 6 0 0.688820 1.415719 0.094489 5 6 0 1.846452 0.730375 0.073139 6 6 0 1.847158 -0.725043 -0.061516 7 1 0 0.666441 -2.495434 -0.215391 8 1 0 0.658455 2.500779 0.182816 9 1 0 2.814142 1.221406 0.145033 10 1 0 2.816326 -1.215328 -0.121822 11 6 0 -1.745600 -1.461114 0.132593 12 1 0 -1.739682 -2.544284 0.175840 13 1 0 -2.728190 -1.032818 0.239744 14 6 0 -1.748882 1.458559 -0.123617 15 1 0 -2.742143 1.018004 -0.226546 16 1 0 -1.777796 2.532030 -0.153418 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2247793 2.3508254 1.3672573 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.7164177011 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_xylylene_minopt_test1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000040 -0.000066 -0.002191 Ang= 0.25 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.000129 0.000166 0.005305 Ang= -0.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.875873874878E-01 A.U. after 10 cycles NFock= 9 Conv=0.70D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003393582 0.001023881 0.002361117 2 6 -0.002590305 -0.002272011 -0.001879895 3 6 -0.001284899 0.004742969 -0.002073928 4 6 0.002606579 -0.000559791 0.002912489 5 6 -0.000367657 -0.002016351 0.000570717 6 6 -0.000734767 0.002019504 -0.001193714 7 1 -0.000454175 -0.000544055 -0.000477191 8 1 -0.000453536 0.000043747 -0.000608870 9 1 -0.000086734 0.000422431 -0.000363930 10 1 -0.000349214 -0.000436763 0.000042222 11 6 0.000833214 -0.005549471 -0.001915571 12 1 0.000200453 0.001803580 0.001673312 13 1 0.000285383 0.000360020 0.000846575 14 6 0.002175013 -0.001934590 0.006065875 15 1 -0.003179975 0.000700619 -0.004436749 16 1 0.000007037 0.002196280 -0.001522458 ------------------------------------------------------------------- Cartesian Forces: Max 0.006065875 RMS 0.002116272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005412331 RMS 0.001254164 Search for a local minimum. Step number 10 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 6 9 8 10 ITU= 0 -1 0 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00249 0.00328 0.00727 0.01596 0.01794 Eigenvalues --- 0.02141 0.02154 0.02155 0.02156 0.02159 Eigenvalues --- 0.02163 0.02180 0.04185 0.07648 0.13580 Eigenvalues --- 0.15709 0.15999 0.16000 0.16003 0.16094 Eigenvalues --- 0.16184 0.20162 0.21990 0.23488 0.24201 Eigenvalues --- 0.24784 0.29521 0.33713 0.33719 0.33725 Eigenvalues --- 0.33792 0.36339 0.37125 0.37216 0.39104 Eigenvalues --- 0.41440 0.42758 0.42993 0.45778 0.46659 Eigenvalues --- 0.47348 0.83651 RFO step: Lambda=-1.43043959D-03 EMin= 2.48596649D-03 Quartic linear search produced a step of 0.00031. Iteration 1 RMS(Cart)= 0.04082545 RMS(Int)= 0.00345628 Iteration 2 RMS(Cart)= 0.00297063 RMS(Int)= 0.00218739 Iteration 3 RMS(Cart)= 0.00001040 RMS(Int)= 0.00218737 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00218737 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79251 -0.00230 0.00000 -0.01865 -0.01866 2.77385 R2 2.54162 0.00115 0.00000 0.01116 0.01114 2.55275 R3 2.05720 0.00043 0.00000 0.00367 0.00367 2.06087 R4 2.79881 0.00496 0.00000 0.02146 0.02147 2.82028 R5 2.53539 0.00273 0.00000 -0.01316 -0.01316 2.52222 R6 2.79340 -0.00266 0.00000 -0.01334 -0.01332 2.78008 R7 2.53725 0.00015 0.00000 0.03165 0.03166 2.56891 R8 2.54255 0.00062 0.00000 0.00567 0.00568 2.54823 R9 2.05805 0.00013 0.00000 0.00081 0.00081 2.05886 R10 2.76209 -0.00144 0.00000 -0.00892 -0.00893 2.75316 R11 2.05512 0.00045 0.00000 0.00391 0.00391 2.05903 R12 2.05564 0.00045 0.00000 0.00440 0.00440 2.06004 R13 2.04855 -0.00163 0.00000 -0.01335 -0.01335 2.03521 R14 2.03565 0.00080 0.00000 -0.00087 -0.00088 2.03477 R15 2.06253 -0.00541 0.00000 -0.04319 -0.04320 2.01933 R16 2.03008 0.00231 0.00000 0.01956 0.01956 2.04964 A1 2.12755 0.00015 0.00000 -0.00045 -0.00047 2.12708 A2 2.02375 0.00067 0.00000 0.00797 0.00797 2.03172 A3 2.13182 -0.00082 0.00000 -0.00745 -0.00744 2.12438 A4 2.04101 -0.00025 0.00000 0.00469 0.00470 2.04570 A5 2.10487 -0.00165 0.00000 -0.01014 -0.01016 2.09471 A6 2.13710 0.00190 0.00000 0.00560 0.00559 2.14268 A7 2.04535 -0.00071 0.00000 -0.00546 -0.00557 2.03977 A8 2.13782 0.00180 0.00000 0.00466 0.00446 2.14228 A9 2.10001 -0.00109 0.00000 0.00067 0.00047 2.10048 A10 2.12690 0.00043 0.00000 0.00235 0.00240 2.12930 A11 2.02358 0.00055 0.00000 0.00854 0.00852 2.03209 A12 2.13267 -0.00098 0.00000 -0.01090 -0.01093 2.12174 A13 2.10492 0.00043 0.00000 0.00275 0.00274 2.10766 A14 2.13478 -0.00053 0.00000 -0.00307 -0.00310 2.13167 A15 2.04345 0.00011 0.00000 0.00042 0.00039 2.04384 A16 2.10793 -0.00005 0.00000 -0.00159 -0.00163 2.10630 A17 2.13283 -0.00024 0.00000 0.00002 0.00001 2.13284 A18 2.04242 0.00029 0.00000 0.00157 0.00156 2.04398 A19 2.13496 0.00183 0.00000 0.03053 0.02700 2.16196 A20 2.16719 -0.00081 0.00000 -0.02557 -0.02910 2.13809 A21 1.98044 -0.00098 0.00000 0.00006 -0.00348 1.97696 A22 2.16029 -0.00054 0.00000 -0.00198 -0.01194 2.14834 A23 2.16588 -0.00061 -0.00001 -0.02606 -0.03603 2.12985 A24 1.95652 0.00118 0.00000 0.03566 0.02545 1.98197 D1 0.13554 -0.00008 0.00000 -0.01319 -0.01319 0.12235 D2 -2.98470 -0.00025 0.00000 -0.02092 -0.02089 -3.00559 D3 -3.01845 -0.00004 0.00000 -0.00614 -0.00611 -3.02457 D4 0.14449 -0.00021 0.00000 -0.01387 -0.01382 0.13067 D5 -0.02170 0.00003 0.00000 0.00162 0.00163 -0.02007 D6 3.12026 0.00007 0.00000 0.01403 0.01402 3.13428 D7 3.13307 -0.00002 0.00000 -0.00598 -0.00593 3.12714 D8 -0.00816 0.00002 0.00000 0.00643 0.00646 -0.00170 D9 -0.17510 -0.00002 0.00000 0.01471 0.01469 -0.16041 D10 2.96229 -0.00009 0.00000 -0.01994 -0.01996 2.94233 D11 2.94471 0.00011 0.00000 0.02238 0.02242 2.96713 D12 -0.20108 0.00004 0.00000 -0.01227 -0.01223 -0.21331 D13 0.01341 -0.00102 0.00002 -0.12850 -0.12832 -0.11491 D14 3.11557 0.00054 -0.00001 0.03859 0.03840 -3.12921 D15 -3.10562 -0.00117 0.00001 -0.13664 -0.13644 3.04112 D16 -0.00346 0.00039 -0.00001 0.03045 0.03028 0.02681 D17 0.11289 0.00009 0.00000 -0.00586 -0.00581 0.10708 D18 -3.03797 0.00002 0.00000 -0.00676 -0.00672 -3.04469 D19 -3.02460 0.00015 0.00000 0.02799 0.02795 -2.99665 D20 0.10773 0.00008 0.00000 0.02709 0.02704 0.13477 D21 -0.01791 0.00049 0.00000 0.13083 0.12993 0.11201 D22 -3.12306 -0.00080 0.00000 -0.15129 -0.15028 3.00985 D23 3.11935 0.00042 0.00000 0.09511 0.09409 -3.06974 D24 0.01421 -0.00087 0.00000 -0.18701 -0.18611 -0.17190 D25 0.00201 -0.00015 0.00000 -0.00674 -0.00674 -0.00474 D26 3.13417 -0.00006 0.00000 0.00704 0.00704 3.14121 D27 -3.12974 -0.00009 0.00000 -0.00589 -0.00589 -3.13563 D28 0.00242 0.00000 0.00000 0.00790 0.00789 0.01031 D29 -0.05118 -0.00005 0.00000 0.00841 0.00842 -0.04277 D30 3.09006 -0.00009 0.00000 -0.00338 -0.00336 3.08670 D31 3.09936 -0.00014 0.00000 -0.00466 -0.00467 3.09469 D32 -0.04257 -0.00018 0.00000 -0.01645 -0.01645 -0.05902 Item Value Threshold Converged? Maximum Force 0.005412 0.000450 NO RMS Force 0.001254 0.000300 NO Maximum Displacement 0.149823 0.001800 NO RMS Displacement 0.040513 0.001200 NO Predicted change in Energy=-8.053939D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.191557 -2.780608 -1.485130 2 6 0 2.171985 -1.959917 -0.764138 3 6 0 2.062590 -0.478856 -0.911909 4 6 0 1.120002 0.020461 -1.925078 5 6 0 0.297443 -0.804625 -2.604039 6 6 0 0.315715 -2.240936 -2.360616 7 1 0 1.211065 -3.851555 -1.280135 8 1 0 1.113495 1.096978 -2.092647 9 1 0 -0.401745 -0.437185 -3.354596 10 1 0 -0.410142 -2.846171 -2.903933 11 6 0 3.119688 -2.544400 -0.028155 12 1 0 3.163091 -3.603295 0.163559 13 1 0 3.851662 -1.981450 0.525655 14 6 0 2.754549 0.391233 -0.129524 15 1 0 3.495749 0.080176 0.574565 16 1 0 2.760682 1.458556 -0.322380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467856 0.000000 3 C 2.526923 1.492429 0.000000 4 C 2.836311 2.525143 1.471157 0.000000 5 C 2.440472 2.869467 2.466814 1.348465 0.000000 6 C 1.350859 2.464437 2.873195 2.439362 1.456908 7 H 1.090565 2.183555 3.497968 3.926417 3.445462 8 H 3.925664 3.497134 2.185904 1.089500 2.131562 9 H 3.394870 3.956421 3.470073 2.137446 1.089593 10 H 2.140733 3.468651 3.960649 3.393681 2.181404 11 C 2.428221 1.334703 2.482931 3.765046 4.198459 12 H 2.698506 2.131573 3.482794 4.654914 4.868685 13 H 3.429004 2.117864 2.743202 4.180396 4.879792 14 C 3.786975 2.504001 1.359407 2.456263 3.686552 15 H 4.211380 2.776050 2.139174 3.449051 4.595166 16 H 4.667403 3.496809 2.142065 2.707137 4.049136 6 7 8 9 10 6 C 0.000000 7 H 2.136161 0.000000 8 H 3.442373 5.015743 0.000000 9 H 2.180886 4.308418 2.498424 0.000000 10 H 1.090124 2.505160 4.304425 2.450792 0.000000 11 C 3.659881 2.630390 4.641828 5.282618 4.562988 12 H 4.041662 2.440551 5.602131 5.925346 4.769773 13 H 4.571740 3.705526 4.881576 5.960921 5.538301 14 C 4.225399 4.659130 2.654239 4.587980 5.309745 15 H 4.910749 4.911028 3.717935 5.558455 5.993282 16 H 4.880421 5.613901 2.444956 4.773795 5.937105 11 12 13 14 15 11 C 0.000000 12 H 1.076985 0.000000 13 H 1.076756 1.798784 0.000000 14 C 2.959990 4.026047 2.694910 0.000000 15 H 2.719024 3.721229 2.092694 1.068585 0.000000 16 H 4.029778 5.101020 3.707161 1.084624 1.801323 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.703574 -1.407984 -0.088851 2 6 0 -0.607399 -0.755596 0.012836 3 6 0 -0.630418 0.736535 -0.006114 4 6 0 0.667694 1.422772 0.084912 5 6 0 1.835503 0.749040 0.059099 6 6 0 1.855531 -0.703209 -0.055575 7 1 0 0.698543 -2.494050 -0.187678 8 1 0 0.637502 2.508922 0.164764 9 1 0 2.798153 1.255044 0.126002 10 1 0 2.832134 -1.182734 -0.123925 11 6 0 -1.713023 -1.493646 0.132463 12 1 0 -1.728371 -2.568021 0.059121 13 1 0 -2.695345 -1.057695 0.198756 14 6 0 -1.777479 1.452480 -0.146332 15 1 0 -2.747660 1.004615 -0.152683 16 1 0 -1.798844 2.531568 -0.038987 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1996336 2.3584021 1.3642062 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6568598357 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_xylylene_minopt_test1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.000260 -0.000175 -0.005913 Ang= -0.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.897060434962E-01 A.U. after 13 cycles NFock= 12 Conv=0.54D-08 -V/T= 1.0036 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 -0.006503064 0.000380125 -0.005414815 2 6 -0.005909282 0.009231780 -0.005405742 3 6 0.006089561 0.008096070 0.012610899 4 6 -0.000741556 -0.000696597 -0.000495311 5 6 0.001342721 0.001444488 -0.000302340 6 6 0.001514160 -0.002953654 0.003281936 7 1 -0.000171623 0.000289908 -0.000742536 8 1 -0.000074624 0.000144303 -0.000084739 9 1 0.000237813 0.000307593 0.000576274 10 1 0.000997903 -0.000017181 0.000490103 11 6 0.002082003 -0.001564455 0.012919405 12 1 0.002670114 -0.001836065 -0.002982648 13 1 0.004306076 -0.000173791 0.000124707 14 6 -0.000780243 -0.009985216 -0.027437096 15 1 -0.000524881 -0.000826891 0.007476691 16 1 -0.004535079 -0.001840418 0.005385214 ------------------------------------------------------------------- Cartesian Forces: Max 0.027437096 RMS 0.005928135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019459522 RMS 0.003436873 Search for a local minimum. Step number 11 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 6 9 8 11 10 DE= 2.12D-03 DEPred=-8.05D-04 R=-2.63D+00 Trust test=-2.63D+00 RLast= 3.66D-01 DXMaxT set to 3.00D-01 ITU= -1 0 -1 0 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.79674. Iteration 1 RMS(Cart)= 0.03188477 RMS(Int)= 0.00175863 Iteration 2 RMS(Cart)= 0.00196803 RMS(Int)= 0.00035430 Iteration 3 RMS(Cart)= 0.00000312 RMS(Int)= 0.00035429 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035429 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77385 0.00485 0.01487 0.00000 0.01487 2.78872 R2 2.55275 -0.00482 -0.00887 0.00000 -0.00887 2.54388 R3 2.06087 -0.00043 -0.00292 0.00000 -0.00292 2.05794 R4 2.82028 -0.00396 -0.01711 0.00000 -0.01711 2.80317 R5 2.52222 0.01355 0.01049 0.00000 0.01049 2.53271 R6 2.78008 -0.00029 0.01061 0.00000 0.01061 2.79069 R7 2.56891 -0.01946 -0.02522 0.00000 -0.02522 2.54368 R8 2.54823 -0.00178 -0.00452 0.00000 -0.00452 2.54370 R9 2.05886 0.00016 -0.00064 0.00000 -0.00064 2.05821 R10 2.75316 0.00084 0.00712 0.00000 0.00712 2.76027 R11 2.05903 -0.00045 -0.00312 0.00000 -0.00312 2.05592 R12 2.06004 -0.00090 -0.00350 0.00000 -0.00350 2.05653 R13 2.03521 0.00138 0.01063 0.00000 0.01063 2.04584 R14 2.03477 0.00290 0.00070 0.00000 0.00070 2.03547 R15 2.01933 0.00480 0.03442 0.00000 0.03442 2.05375 R16 2.04964 -0.00279 -0.01558 0.00000 -0.01558 2.03406 A1 2.12708 0.00059 0.00038 0.00000 0.00038 2.12746 A2 2.03172 0.00029 -0.00635 0.00000 -0.00635 2.02537 A3 2.12438 -0.00088 0.00593 0.00000 0.00593 2.13031 A4 2.04570 -0.00154 -0.00374 0.00000 -0.00374 2.04196 A5 2.09471 0.00212 0.00810 0.00000 0.00810 2.10281 A6 2.14268 -0.00059 -0.00445 0.00000 -0.00445 2.13824 A7 2.03977 0.00116 0.00444 0.00000 0.00446 2.04423 A8 2.14228 -0.00097 -0.00355 0.00000 -0.00352 2.13876 A9 2.10048 -0.00020 -0.00037 0.00000 -0.00034 2.10014 A10 2.12930 -0.00005 -0.00191 0.00000 -0.00192 2.12738 A11 2.03209 0.00012 -0.00679 0.00000 -0.00678 2.02531 A12 2.12174 -0.00007 0.00871 0.00000 0.00871 2.13046 A13 2.10766 -0.00013 -0.00218 0.00000 -0.00218 2.10548 A14 2.13167 -0.00040 0.00247 0.00000 0.00248 2.13415 A15 2.04384 0.00054 -0.00031 0.00000 -0.00030 2.04354 A16 2.10630 0.00000 0.00130 0.00000 0.00131 2.10760 A17 2.13284 -0.00060 0.00000 0.00000 0.00000 2.13284 A18 2.04398 0.00061 -0.00124 0.00000 -0.00124 2.04274 A19 2.16196 -0.00066 -0.02151 0.00000 -0.02094 2.14102 A20 2.13809 0.00261 0.02318 0.00000 0.02376 2.16185 A21 1.97696 -0.00137 0.00278 0.00000 0.00335 1.98031 A22 2.14834 0.00124 0.00952 0.00000 0.01115 2.15950 A23 2.12985 0.00176 0.02871 0.00000 0.03035 2.16019 A24 1.98197 -0.00091 -0.02027 0.00000 -0.01863 1.96333 D1 0.12235 -0.00032 0.01051 0.00000 0.01051 0.13286 D2 -3.00559 0.00014 0.01665 0.00000 0.01664 -2.98895 D3 -3.02457 -0.00042 0.00487 0.00000 0.00487 -3.01970 D4 0.13067 0.00004 0.01101 0.00000 0.01100 0.14167 D5 -0.02007 0.00021 -0.00130 0.00000 -0.00130 -0.02137 D6 3.13428 -0.00008 -0.01117 0.00000 -0.01117 3.12311 D7 3.12714 0.00032 0.00472 0.00000 0.00472 3.13185 D8 -0.00170 0.00002 -0.00515 0.00000 -0.00515 -0.00686 D9 -0.16041 0.00031 -0.01171 0.00000 -0.01171 -0.17211 D10 2.94233 0.00020 0.01590 0.00000 0.01590 2.95823 D11 2.96713 -0.00014 -0.01786 0.00000 -0.01787 2.94926 D12 -0.21331 -0.00025 0.00974 0.00000 0.00974 -0.20358 D13 -0.11491 0.00334 0.10224 0.00000 0.10224 -0.01267 D14 -3.12921 -0.00248 -0.03060 0.00000 -0.03060 3.12338 D15 3.04112 0.00384 0.10871 0.00000 0.10871 -3.13336 D16 0.02681 -0.00198 -0.02412 0.00000 -0.02413 0.00269 D17 0.10708 -0.00009 0.00463 0.00000 0.00462 0.11170 D18 -3.04469 -0.00003 0.00535 0.00000 0.00535 -3.03934 D19 -2.99665 0.00004 -0.02227 0.00000 -0.02227 -3.01891 D20 0.13477 0.00009 -0.02154 0.00000 -0.02154 0.11323 D21 0.11201 -0.00488 -0.10352 0.00000 -0.10351 0.00850 D22 3.00985 0.00586 0.11973 0.00000 0.11971 3.12956 D23 -3.06974 -0.00496 -0.07497 0.00000 -0.07495 3.13850 D24 -0.17190 0.00577 0.14828 0.00000 0.14828 -0.02362 D25 -0.00474 0.00020 0.00537 0.00000 0.00537 0.00064 D26 3.14121 -0.00001 -0.00561 0.00000 -0.00561 3.13560 D27 -3.13563 0.00014 0.00469 0.00000 0.00469 -3.13094 D28 0.01031 -0.00007 -0.00629 0.00000 -0.00629 0.00402 D29 -0.04277 -0.00013 -0.00671 0.00000 -0.00671 -0.04948 D30 3.08670 0.00014 0.00268 0.00000 0.00267 3.08938 D31 3.09469 0.00007 0.00372 0.00000 0.00372 3.09841 D32 -0.05902 0.00034 0.01311 0.00000 0.01311 -0.04592 Item Value Threshold Converged? Maximum Force 0.019460 0.000450 NO RMS Force 0.003437 0.000300 NO Maximum Displacement 0.118524 0.001800 NO RMS Displacement 0.032276 0.001200 NO Predicted change in Energy=-1.684507D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.169122 -2.775469 -1.466625 2 6 0 2.164008 -1.952068 -0.752498 3 6 0 2.062747 -0.481204 -0.915922 4 6 0 1.128756 0.019264 -1.944532 5 6 0 0.304612 -0.804773 -2.618072 6 6 0 0.305738 -2.240676 -2.350213 7 1 0 1.182431 -3.841444 -1.244186 8 1 0 1.140398 1.094374 -2.118515 9 1 0 -0.389725 -0.442248 -3.373117 10 1 0 -0.418636 -2.845617 -2.892118 11 6 0 3.121306 -2.530609 -0.014155 12 1 0 3.202083 -3.604062 0.100838 13 1 0 3.883364 -1.983985 0.515626 14 6 0 2.770579 0.381399 -0.163082 15 1 0 3.470080 0.074434 0.609964 16 1 0 2.720523 1.451091 -0.271895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475725 0.000000 3 C 2.522993 1.483375 0.000000 4 C 2.835588 2.525637 1.476769 0.000000 5 C 2.440666 2.872978 2.468410 1.346070 0.000000 6 C 1.346166 2.467620 2.870542 2.439111 1.460674 7 H 1.089017 2.185175 3.489116 3.924084 3.446665 8 H 3.924471 3.492075 2.186185 1.089159 2.134210 9 H 3.392438 3.958377 3.471879 2.135330 1.087944 10 H 2.134930 3.470800 3.956395 3.391148 2.182484 11 C 2.445536 1.340254 2.476649 3.768085 4.206264 12 H 2.697488 2.129523 3.476224 4.648733 4.860436 13 H 3.452952 2.136666 2.760856 4.201577 4.900823 14 C 3.772228 2.482017 1.346060 2.449549 3.676271 15 H 4.210532 2.769267 2.148871 3.465587 4.605801 16 H 4.658116 3.481693 2.140375 2.716904 4.053405 6 7 8 9 10 6 C 0.000000 7 H 2.134091 0.000000 8 H 3.445708 5.012836 0.000000 9 H 2.182738 4.307964 2.505296 0.000000 10 H 1.088271 2.504150 4.307270 2.451199 0.000000 11 C 3.669965 2.643955 4.636036 5.288782 4.573083 12 H 4.031785 2.438122 5.590294 5.913250 4.758428 13 H 4.591114 3.720501 4.892735 5.979846 5.555388 14 C 4.211206 4.639332 2.643774 4.579327 5.294559 15 H 4.912783 4.899521 3.729919 5.570457 5.992778 16 H 4.876447 5.596607 2.456430 4.782881 5.931407 11 12 13 14 15 11 C 0.000000 12 H 1.082613 0.000000 13 H 1.077125 1.805780 0.000000 14 C 2.936832 4.017431 2.700736 0.000000 15 H 2.701373 3.723219 2.101616 1.086798 0.000000 16 H 4.010112 5.091700 3.711083 1.076377 1.798527 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694395 -1.411595 -0.103871 2 6 0 -0.617768 -0.744957 0.003760 3 6 0 -0.622735 0.738329 -0.011742 4 6 0 0.684610 1.417163 0.092564 5 6 0 1.844309 0.734149 0.070295 6 6 0 1.848901 -0.720668 -0.060304 7 1 0 0.672933 -2.495238 -0.209779 8 1 0 0.654305 2.502448 0.179202 9 1 0 2.811007 1.228204 0.141179 10 1 0 2.819591 -1.208783 -0.122253 11 6 0 -1.739037 -1.467762 0.132556 12 1 0 -1.737623 -2.550205 0.151659 13 1 0 -2.721900 -1.038366 0.231543 14 6 0 -1.754643 1.457434 -0.128143 15 1 0 -2.744229 1.015931 -0.211352 16 1 0 -1.782277 2.533453 -0.130892 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2194043 2.3523424 1.3665267 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6997727445 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_xylylene_minopt_test1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000061 -0.000034 -0.001190 Ang= -0.14 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.000201 0.000142 0.004723 Ang= 0.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.874421487584E-01 A.U. after 10 cycles NFock= 9 Conv=0.55D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001387005 0.000918166 0.000790275 2 6 -0.003177286 0.000077419 -0.002561062 3 6 0.000443229 0.005602842 0.001065495 4 6 0.001936223 -0.000589344 0.002228491 5 6 -0.000009506 -0.001317280 0.000390207 6 6 -0.000277013 0.001011067 -0.000252250 7 1 -0.000395773 -0.000372870 -0.000535826 8 1 -0.000377593 0.000060839 -0.000503404 9 1 -0.000018875 0.000400074 -0.000170900 10 1 -0.000072821 -0.000351752 0.000134938 11 6 0.001059081 -0.004793362 0.001138560 12 1 0.000699658 0.001172505 0.000657945 13 1 0.001049937 0.000247678 0.000647392 14 6 0.001512342 -0.003621947 -0.000745027 15 1 -0.002870355 0.000405024 -0.002087299 16 1 -0.000888252 0.001150941 -0.000197535 ------------------------------------------------------------------- Cartesian Forces: Max 0.005602842 RMS 0.001622463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004808565 RMS 0.001091435 Search for a local minimum. Step number 12 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 6 9 8 11 10 12 ITU= 0 -1 0 -1 0 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00251 0.00430 0.01538 0.01683 0.02118 Eigenvalues --- 0.02154 0.02154 0.02156 0.02158 0.02162 Eigenvalues --- 0.02178 0.03530 0.04397 0.07674 0.12145 Eigenvalues --- 0.15711 0.15999 0.16000 0.16006 0.16086 Eigenvalues --- 0.16199 0.20001 0.21982 0.23366 0.24091 Eigenvalues --- 0.24783 0.27947 0.33713 0.33720 0.33726 Eigenvalues --- 0.33779 0.36730 0.37123 0.37214 0.40038 Eigenvalues --- 0.42005 0.42282 0.44544 0.46103 0.46829 Eigenvalues --- 0.50375 0.85213 RFO step: Lambda=-7.90818652D-04 EMin= 2.50608325D-03 Quartic linear search produced a step of 0.00049. Iteration 1 RMS(Cart)= 0.04829729 RMS(Int)= 0.00209222 Iteration 2 RMS(Cart)= 0.00209476 RMS(Int)= 0.00038157 Iteration 3 RMS(Cart)= 0.00000421 RMS(Int)= 0.00038155 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78872 -0.00088 0.00000 -0.01154 -0.01155 2.77717 R2 2.54388 -0.00009 0.00000 0.00568 0.00566 2.54955 R3 2.05794 0.00025 0.00000 0.00313 0.00313 2.06107 R4 2.80317 0.00307 0.00000 0.03002 0.03002 2.83319 R5 2.53271 0.00481 0.00000 0.00998 0.00998 2.54270 R6 2.79069 -0.00220 0.00000 -0.01411 -0.01409 2.77659 R7 2.54368 -0.00420 0.00000 -0.00602 -0.00602 2.53767 R8 2.54370 0.00012 0.00000 0.00322 0.00324 2.54694 R9 2.05821 0.00014 0.00000 0.00142 0.00142 2.05963 R10 2.76027 -0.00098 0.00000 -0.01037 -0.01038 2.74989 R11 2.05592 0.00026 0.00000 0.00320 0.00320 2.05912 R12 2.05653 0.00018 0.00000 0.00316 0.00316 2.05969 R13 2.04584 -0.00104 0.00000 -0.01021 -0.01021 2.03563 R14 2.03547 0.00119 0.00000 0.00605 0.00605 2.04152 R15 2.05375 -0.00345 0.00000 -0.03069 -0.03069 2.02306 R16 2.03406 0.00121 0.00000 0.01143 0.01144 2.04549 A1 2.12746 0.00024 0.00000 0.00485 0.00482 2.13228 A2 2.02537 0.00060 0.00000 0.01004 0.01005 2.03542 A3 2.13031 -0.00083 0.00000 -0.01484 -0.01483 2.11548 A4 2.04196 -0.00051 0.00000 -0.00145 -0.00151 2.04046 A5 2.10281 -0.00088 0.00000 -0.02653 -0.02652 2.07629 A6 2.13824 0.00139 0.00000 0.02782 0.02782 2.16606 A7 2.04423 -0.00031 0.00000 -0.00758 -0.00765 2.03658 A8 2.13876 0.00121 0.00000 0.02723 0.02713 2.16589 A9 2.10014 -0.00090 0.00000 -0.01988 -0.01995 2.08019 A10 2.12738 0.00032 0.00000 0.00697 0.00701 2.13439 A11 2.02531 0.00047 0.00000 0.00886 0.00884 2.03415 A12 2.13046 -0.00079 0.00000 -0.01585 -0.01586 2.11459 A13 2.10548 0.00030 0.00000 0.00185 0.00184 2.10732 A14 2.13415 -0.00050 0.00000 -0.00735 -0.00736 2.12679 A15 2.04354 0.00020 0.00000 0.00555 0.00553 2.04907 A16 2.10760 -0.00004 0.00000 -0.00239 -0.00241 2.10519 A17 2.13284 -0.00032 0.00000 -0.00447 -0.00446 2.12838 A18 2.04274 0.00035 0.00000 0.00685 0.00686 2.04960 A19 2.14102 0.00121 0.00000 0.03166 0.03162 2.17264 A20 2.16185 -0.00019 0.00000 -0.00416 -0.00421 2.15764 A21 1.98031 -0.00102 0.00000 -0.02758 -0.02763 1.95268 A22 2.15950 -0.00041 0.00000 -0.00833 -0.01014 2.14936 A23 2.16019 -0.00041 0.00000 0.00880 0.00699 2.16718 A24 1.96333 0.00084 0.00000 0.00139 -0.00042 1.96291 D1 0.13286 -0.00013 0.00000 -0.01881 -0.01884 0.11402 D2 -2.98895 -0.00017 0.00000 -0.00999 -0.01025 -2.99920 D3 -3.01970 -0.00012 0.00000 -0.01315 -0.01306 -3.03276 D4 0.14167 -0.00016 0.00000 -0.00433 -0.00446 0.13721 D5 -0.02137 0.00007 0.00000 0.00914 0.00916 -0.01221 D6 3.12311 0.00004 0.00000 0.01260 0.01262 3.13573 D7 3.13185 0.00005 0.00000 0.00298 0.00295 3.13481 D8 -0.00686 0.00002 0.00000 0.00644 0.00641 -0.00044 D9 -0.17211 0.00005 0.00000 0.01539 0.01539 -0.15673 D10 2.95823 -0.00003 0.00000 -0.00808 -0.00834 2.94990 D11 2.94926 0.00006 0.00000 0.00570 0.00562 2.95488 D12 -0.20358 -0.00002 0.00000 -0.01776 -0.01811 -0.22168 D13 -0.01267 -0.00013 -0.00001 -0.09527 -0.09526 -0.10793 D14 3.12338 -0.00006 0.00000 -0.11447 -0.11444 3.00894 D15 -3.13336 -0.00015 -0.00001 -0.08557 -0.08560 3.06423 D16 0.00269 -0.00008 0.00000 -0.10476 -0.10478 -0.10209 D17 0.11170 0.00005 0.00000 -0.00244 -0.00242 0.10928 D18 -3.03934 0.00001 0.00000 -0.00487 -0.00479 -3.04414 D19 -3.01891 0.00012 0.00000 0.02016 0.01977 -2.99914 D20 0.11323 0.00008 0.00000 0.01772 0.01739 0.13062 D21 0.00850 -0.00057 0.00001 -0.10405 -0.10392 -0.09542 D22 3.12956 0.00051 -0.00001 0.01644 0.01640 -3.13722 D23 3.13850 -0.00064 0.00001 -0.12815 -0.12812 3.01038 D24 -0.02362 0.00044 -0.00002 -0.00766 -0.00779 -0.03141 D25 0.00064 -0.00008 0.00000 -0.00812 -0.00817 -0.00753 D26 3.13560 -0.00005 0.00000 0.00118 0.00118 3.13678 D27 -3.13094 -0.00004 0.00000 -0.00568 -0.00583 -3.13676 D28 0.00402 -0.00001 0.00000 0.00362 0.00353 0.00755 D29 -0.04948 -0.00007 0.00000 0.00403 0.00411 -0.04537 D30 3.08938 -0.00004 0.00000 0.00073 0.00078 3.09016 D31 3.09841 -0.00010 0.00000 -0.00476 -0.00479 3.09362 D32 -0.04592 -0.00007 0.00000 -0.00806 -0.00812 -0.05404 Item Value Threshold Converged? Maximum Force 0.004809 0.000450 NO RMS Force 0.001091 0.000300 NO Maximum Displacement 0.175900 0.001800 NO RMS Displacement 0.048522 0.001200 NO Predicted change in Energy=-4.298496D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.184964 -2.772500 -1.467914 2 6 0 2.176984 -1.957936 -0.752264 3 6 0 2.083094 -0.471159 -0.920981 4 6 0 1.144276 0.019455 -1.939211 5 6 0 0.309493 -0.803090 -2.604851 6 6 0 0.311120 -2.234683 -2.343921 7 1 0 1.190457 -3.843233 -1.260393 8 1 0 1.145655 1.093234 -2.126039 9 1 0 -0.387081 -0.430948 -3.355588 10 1 0 -0.419605 -2.843057 -2.876741 11 6 0 3.123035 -2.576135 -0.022000 12 1 0 3.156957 -3.637427 0.159348 13 1 0 3.955924 -2.062622 0.435934 14 6 0 2.767460 0.415274 -0.179907 15 1 0 3.376997 0.134267 0.654114 16 1 0 2.697656 1.488966 -0.298086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469616 0.000000 3 C 2.530206 1.499262 0.000000 4 C 2.831746 2.526936 1.469311 0.000000 5 C 2.436729 2.872850 2.468047 1.347783 0.000000 6 C 1.349162 2.468078 2.876572 2.437022 1.455179 7 H 1.090672 2.187641 3.504695 3.922153 3.438915 8 H 3.921552 3.501505 2.185928 1.089912 2.127080 9 H 3.393745 3.960229 3.468529 2.134020 1.089638 10 H 2.136450 3.469743 3.964140 3.393916 2.183340 11 C 2.425973 1.345536 2.514074 3.785270 4.210799 12 H 2.699044 2.147574 3.513623 4.672004 4.876711 13 H 3.436100 2.141823 2.807395 4.228679 4.912154 14 C 3.784859 2.511650 1.342875 2.426222 3.661471 15 H 4.213942 2.791997 2.126417 3.423968 4.572644 16 H 4.670848 3.515467 2.146573 2.695504 4.034601 6 7 8 9 10 6 C 0.000000 7 H 2.129483 0.000000 8 H 3.437870 5.011991 0.000000 9 H 2.182754 4.303738 2.486805 0.000000 10 H 1.089943 2.491031 4.302090 2.459395 0.000000 11 C 3.662618 2.621834 4.669184 5.294861 4.557532 12 H 4.041390 2.434162 5.625609 5.932663 4.758220 13 H 4.587134 3.700799 4.941735 5.991635 5.543298 14 C 4.211750 4.667899 2.622463 4.555455 5.295944 15 H 4.898953 4.926135 3.691579 5.528604 5.978762 16 H 4.873044 5.624058 2.430375 4.748683 5.927327 11 12 13 14 15 11 C 0.000000 12 H 1.077209 0.000000 13 H 1.080325 1.787417 0.000000 14 C 3.016603 4.085485 2.816323 0.000000 15 H 2.804979 3.810366 2.282341 1.070556 0.000000 16 H 4.096610 5.167214 3.838724 1.082429 1.789803 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.678612 -1.413768 -0.098611 2 6 0 -0.627173 -0.747448 0.004887 3 6 0 -0.626138 0.751808 0.000626 4 6 0 0.683289 1.411091 0.098712 5 6 0 1.840899 0.721680 0.064488 6 6 0 1.839869 -0.727827 -0.063864 7 1 0 0.666471 -2.499569 -0.200858 8 1 0 0.676239 2.497135 0.190175 9 1 0 2.808305 1.218358 0.133393 10 1 0 2.806500 -1.226287 -0.135547 11 6 0 -1.735007 -1.500806 0.129881 12 1 0 -1.751848 -2.575968 0.065675 13 1 0 -2.715648 -1.094014 0.329800 14 6 0 -1.730779 1.505016 -0.124903 15 1 0 -2.700456 1.094442 -0.317898 16 1 0 -1.730991 2.587421 -0.132029 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1450099 2.3767410 1.3615134 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.5056012159 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_xylylene_minopt_test1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.001188 0.000125 0.002924 Ang= -0.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.885797084300E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 1.0036 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 -0.006134846 0.000296659 -0.001419230 2 6 0.003563045 0.004668652 0.001571018 3 6 0.001528875 -0.006845452 0.000389642 4 6 -0.001722971 -0.000422786 -0.004515446 5 6 0.000308374 0.002112817 -0.000714521 6 6 0.000821934 -0.002828112 0.001843308 7 1 0.000379928 0.000223049 -0.000126246 8 1 0.000255719 0.000322055 0.000019552 9 1 -0.000043300 -0.000141686 0.000499671 10 1 0.000758997 0.000289405 0.000028000 11 6 0.001355726 0.006967281 -0.001037164 12 1 -0.000671585 -0.001079619 -0.002134943 13 1 -0.001706675 0.001275853 0.001876137 14 6 -0.004919888 -0.001645739 0.003506505 15 1 0.006025007 -0.001374556 0.001806263 16 1 0.000201659 -0.001817822 -0.001592545 ------------------------------------------------------------------- Cartesian Forces: Max 0.006967281 RMS 0.002583088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011543899 RMS 0.002466039 Search for a local minimum. Step number 13 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 6 9 8 11 10 13 12 DE= 1.14D-03 DEPred=-4.30D-04 R=-2.65D+00 Trust test=-2.65D+00 RLast= 2.81D-01 DXMaxT set to 1.50D-01 ITU= -1 0 -1 0 -1 0 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.79510. Iteration 1 RMS(Cart)= 0.03874849 RMS(Int)= 0.00130518 Iteration 2 RMS(Cart)= 0.00132551 RMS(Int)= 0.00006212 Iteration 3 RMS(Cart)= 0.00000165 RMS(Int)= 0.00006210 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006210 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77717 0.00313 0.00918 0.00000 0.00918 2.78635 R2 2.54955 -0.00215 -0.00450 0.00000 -0.00450 2.54505 R3 2.06107 -0.00024 -0.00249 0.00000 -0.00249 2.05859 R4 2.83319 -0.01154 -0.02387 0.00000 -0.02387 2.80933 R5 2.54270 -0.00471 -0.00794 0.00000 -0.00794 2.53476 R6 2.77659 0.00363 0.01121 0.00000 0.01120 2.78780 R7 2.53767 -0.00047 0.00479 0.00000 0.00479 2.54245 R8 2.54694 -0.00052 -0.00257 0.00000 -0.00258 2.54437 R9 2.05963 0.00031 -0.00113 0.00000 -0.00113 2.05850 R10 2.74989 0.00182 0.00826 0.00000 0.00826 2.75815 R11 2.05912 -0.00036 -0.00255 0.00000 -0.00255 2.05657 R12 2.05969 -0.00068 -0.00251 0.00000 -0.00251 2.05718 R13 2.03563 0.00068 0.00812 0.00000 0.00812 2.04375 R14 2.04152 0.00009 -0.00481 0.00000 -0.00481 2.03671 R15 2.02306 0.00520 0.02440 0.00000 0.02440 2.04746 R16 2.04549 -0.00164 -0.00909 0.00000 -0.00909 2.03640 A1 2.13228 -0.00035 -0.00383 0.00000 -0.00383 2.12845 A2 2.03542 -0.00007 -0.00799 0.00000 -0.00799 2.02742 A3 2.11548 0.00042 0.01179 0.00000 0.01179 2.12727 A4 2.04046 0.00111 0.00120 0.00000 0.00121 2.04166 A5 2.07629 0.00587 0.02108 0.00000 0.02108 2.09737 A6 2.16606 -0.00696 -0.02212 0.00000 -0.02212 2.14394 A7 2.03658 0.00137 0.00608 0.00000 0.00609 2.04268 A8 2.16589 -0.00693 -0.02157 0.00000 -0.02156 2.14433 A9 2.08019 0.00558 0.01586 0.00000 0.01587 2.09606 A10 2.13439 -0.00095 -0.00557 0.00000 -0.00558 2.12881 A11 2.03415 0.00023 -0.00703 0.00000 -0.00702 2.02712 A12 2.11459 0.00072 0.01261 0.00000 0.01262 2.12721 A13 2.10732 -0.00085 -0.00147 0.00000 -0.00147 2.10586 A14 2.12679 0.00049 0.00585 0.00000 0.00586 2.13265 A15 2.04907 0.00035 -0.00440 0.00000 -0.00440 2.04467 A16 2.10519 -0.00038 0.00192 0.00000 0.00192 2.10711 A17 2.12838 0.00015 0.00354 0.00000 0.00354 2.13192 A18 2.04960 0.00023 -0.00545 0.00000 -0.00546 2.04414 A19 2.17264 -0.00183 -0.02514 0.00000 -0.02513 2.14751 A20 2.15764 -0.00007 0.00335 0.00000 0.00335 2.16099 A21 1.95268 0.00193 0.02197 0.00000 0.02197 1.97465 A22 2.14936 0.00148 0.00806 0.00000 0.00836 2.15772 A23 2.16718 -0.00189 -0.00556 0.00000 -0.00526 2.16192 A24 1.96291 0.00072 0.00034 0.00000 0.00063 1.96354 D1 0.11402 0.00041 0.01498 0.00000 0.01499 0.12901 D2 -2.99920 0.00014 0.00815 0.00000 0.00819 -2.99101 D3 -3.03276 0.00010 0.01038 0.00000 0.01037 -3.02239 D4 0.13721 -0.00017 0.00355 0.00000 0.00357 0.14078 D5 -0.01221 0.00004 -0.00729 0.00000 -0.00729 -0.01949 D6 3.13573 -0.00023 -0.01004 0.00000 -0.01004 3.12569 D7 3.13481 0.00037 -0.00235 0.00000 -0.00235 3.13246 D8 -0.00044 0.00010 -0.00510 0.00000 -0.00510 -0.00554 D9 -0.15673 -0.00057 -0.01223 0.00000 -0.01224 -0.16896 D10 2.94990 0.00023 0.00663 0.00000 0.00667 2.95657 D11 2.95488 -0.00004 -0.00447 0.00000 -0.00445 2.95043 D12 -0.22168 0.00075 0.01440 0.00000 0.01445 -0.20723 D13 -0.10793 0.00152 0.07574 0.00000 0.07574 -0.03219 D14 3.00894 0.00247 0.09099 0.00000 0.09099 3.09992 D15 3.06423 0.00106 0.06806 0.00000 0.06807 3.13229 D16 -0.10209 0.00202 0.08331 0.00000 0.08331 -0.01878 D17 0.10928 0.00042 0.00192 0.00000 0.00192 0.11120 D18 -3.04414 0.00038 0.00381 0.00000 0.00380 -3.04034 D19 -2.99914 -0.00007 -0.01572 0.00000 -0.01565 -3.01480 D20 0.13062 -0.00012 -0.01383 0.00000 -0.01378 0.11685 D21 -0.09542 0.00281 0.08263 0.00000 0.08262 -0.01280 D22 -3.13722 -0.00140 -0.01304 0.00000 -0.01305 3.13292 D23 3.01038 0.00354 0.10186 0.00000 0.10187 3.11225 D24 -0.03141 -0.00067 0.00619 0.00000 0.00620 -0.02521 D25 -0.00753 0.00002 0.00649 0.00000 0.00650 -0.00103 D26 3.13678 -0.00010 -0.00094 0.00000 -0.00094 3.13584 D27 -3.13676 0.00007 0.00463 0.00000 0.00466 -3.13211 D28 0.00755 -0.00004 -0.00280 0.00000 -0.00279 0.00476 D29 -0.04537 0.00002 -0.00327 0.00000 -0.00328 -0.04865 D30 3.09016 0.00028 -0.00062 0.00000 -0.00063 3.08953 D31 3.09362 0.00013 0.00381 0.00000 0.00382 3.09744 D32 -0.05404 0.00039 0.00645 0.00000 0.00646 -0.04757 Item Value Threshold Converged? Maximum Force 0.011544 0.000450 NO RMS Force 0.002466 0.000300 NO Maximum Displacement 0.140684 0.001800 NO RMS Displacement 0.038622 0.001200 NO Predicted change in Energy=-8.030635D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.172320 -2.774885 -1.466967 2 6 0 2.166633 -1.953276 -0.752562 3 6 0 2.066853 -0.479149 -0.917074 4 6 0 1.131844 0.019282 -1.943551 5 6 0 0.305507 -0.804466 -2.615455 6 6 0 0.306760 -2.239485 -2.348994 7 1 0 1.184059 -3.841855 -1.247575 8 1 0 1.141385 1.094137 -2.120186 9 1 0 -0.389322 -0.439986 -3.369605 10 1 0 -0.418941 -2.845139 -2.889014 11 6 0 3.121753 -2.539950 -0.015852 12 1 0 3.192484 -3.611435 0.112876 13 1 0 3.898722 -1.999255 0.499491 14 6 0 2.769903 0.388408 -0.166618 15 1 0 3.451444 0.086467 0.619665 16 1 0 2.715983 1.458992 -0.277081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474474 0.000000 3 C 2.524475 1.486631 0.000000 4 C 2.834808 2.525912 1.475239 0.000000 5 C 2.439864 2.872964 2.468332 1.346420 0.000000 6 C 1.346781 2.467719 2.871777 2.438684 1.459549 7 H 1.089356 2.185685 3.492327 3.923709 3.445095 8 H 3.923898 3.494031 2.186137 1.089313 2.132762 9 H 3.392715 3.958771 3.471201 2.135065 1.088291 10 H 2.135243 3.470596 3.957982 3.391717 2.182661 11 C 2.441561 1.341336 2.484335 3.771662 4.207265 12 H 2.697552 2.133271 3.484116 4.653734 4.863898 13 H 3.449903 2.137729 2.770041 4.206966 4.903223 14 C 3.774865 2.488122 1.345407 2.444787 3.673282 15 H 4.211386 2.773860 2.144431 3.457620 4.599639 16 H 4.660948 3.488759 2.141810 2.712818 4.049892 6 7 8 9 10 6 C 0.000000 7 H 2.133159 0.000000 8 H 3.444124 5.012713 0.000000 9 H 2.182745 4.307117 2.501528 0.000000 10 H 1.088613 2.501474 4.306229 2.452878 0.000000 11 C 3.668517 2.639461 4.642916 5.290100 4.569979 12 H 4.033666 2.436738 5.597855 5.917356 4.758250 13 H 4.590618 3.717098 4.902518 5.982353 5.553350 14 C 4.211373 4.645266 2.639423 4.574502 5.294903 15 H 4.910400 4.905032 3.722708 5.562635 5.990411 16 H 4.876055 5.602467 2.451431 4.776268 5.930892 11 12 13 14 15 11 C 0.000000 12 H 1.081505 0.000000 13 H 1.077781 1.802046 0.000000 14 C 2.953271 4.031804 2.723760 0.000000 15 H 2.722250 3.741440 2.136524 1.083470 0.000000 16 H 4.027956 5.107676 3.736497 1.077617 1.796909 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.691448 -1.411937 -0.102783 2 6 0 -0.619520 -0.745584 0.004027 3 6 0 -0.623524 0.740983 -0.009199 4 6 0 0.684153 1.416037 0.093817 5 6 0 1.843550 0.731906 0.069085 6 6 0 1.847227 -0.721825 -0.061049 7 1 0 0.672076 -2.496034 -0.207926 8 1 0 0.658419 2.501515 0.181447 9 1 0 2.810312 1.226664 0.139534 10 1 0 2.817184 -1.211896 -0.125018 11 6 0 -1.737972 -1.474859 0.132116 12 1 0 -1.739830 -2.556361 0.133776 13 1 0 -2.720985 -1.049452 0.251809 14 6 0 -1.750063 1.466954 -0.127503 15 1 0 -2.736362 1.031180 -0.233441 16 1 0 -1.772611 2.544329 -0.131242 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2040501 2.3571866 1.3654547 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6579802556 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_xylylene_minopt_test1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000237 0.000022 0.000511 Ang= -0.06 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000952 -0.000103 -0.002413 Ang= 0.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.873612090897E-01 A.U. after 8 cycles NFock= 7 Conv=0.74D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000149088 0.000794482 0.000334910 2 6 -0.001728037 0.001083018 -0.001686606 3 6 0.000687799 0.003048460 0.000969638 4 6 0.001203361 -0.000554218 0.000862200 5 6 0.000056584 -0.000616468 0.000166057 6 6 -0.000045793 0.000224910 0.000187188 7 1 -0.000238037 -0.000247774 -0.000454269 8 1 -0.000248708 0.000110970 -0.000393403 9 1 -0.000022804 0.000289286 -0.000033226 10 1 0.000098628 -0.000220482 0.000114856 11 6 0.001010207 -0.002286753 0.000718021 12 1 0.000457263 0.000738778 0.000051058 13 1 0.000454992 0.000396658 0.000861529 14 6 0.000194026 -0.003328003 0.000260830 15 1 -0.001044001 0.000047399 -0.001456302 16 1 -0.000686390 0.000519738 -0.000502481 ------------------------------------------------------------------- Cartesian Forces: Max 0.003328003 RMS 0.000981075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003530227 RMS 0.000656394 Search for a local minimum. Step number 14 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 6 9 8 11 10 13 12 14 ITU= 0 -1 0 -1 0 -1 0 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00261 0.01309 0.01538 0.01842 0.02097 Eigenvalues --- 0.02154 0.02156 0.02158 0.02160 0.02167 Eigenvalues --- 0.02188 0.04118 0.04446 0.07379 0.12599 Eigenvalues --- 0.15747 0.15999 0.16000 0.16007 0.16084 Eigenvalues --- 0.16224 0.21386 0.21983 0.23890 0.24776 Eigenvalues --- 0.25713 0.30363 0.33714 0.33722 0.33740 Eigenvalues --- 0.33820 0.36761 0.37127 0.37241 0.39969 Eigenvalues --- 0.42004 0.43841 0.44296 0.46377 0.48257 Eigenvalues --- 0.49730 0.84229 RFO step: Lambda=-2.36316589D-04 EMin= 2.61309236D-03 Quartic linear search produced a step of -0.00043. Iteration 1 RMS(Cart)= 0.01406249 RMS(Int)= 0.00020554 Iteration 2 RMS(Cart)= 0.00022396 RMS(Int)= 0.00001676 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00001676 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78635 -0.00007 0.00000 -0.00367 -0.00366 2.78269 R2 2.54505 -0.00052 0.00000 0.00010 0.00010 2.54515 R3 2.05859 0.00015 0.00000 0.00099 0.00099 2.05958 R4 2.80933 -0.00006 0.00000 0.00386 0.00387 2.81319 R5 2.53476 0.00277 0.00000 0.02011 0.02011 2.55487 R6 2.78780 -0.00103 0.00000 -0.00549 -0.00549 2.78230 R7 2.54245 -0.00353 0.00000 -0.00752 -0.00752 2.53493 R8 2.54437 -0.00001 0.00000 0.00068 0.00067 2.54503 R9 2.05850 0.00017 0.00000 0.00048 0.00048 2.05898 R10 2.75815 -0.00041 0.00000 -0.00246 -0.00246 2.75568 R11 2.05657 0.00013 0.00000 0.00108 0.00108 2.05765 R12 2.05718 0.00000 0.00000 0.00066 0.00066 2.05784 R13 2.04375 -0.00070 0.00000 -0.00457 -0.00457 2.03918 R14 2.03671 0.00094 0.00000 0.00267 0.00267 2.03938 R15 2.04746 -0.00173 0.00000 -0.01504 -0.01503 2.03243 R16 2.03640 0.00060 0.00000 0.00638 0.00638 2.04278 A1 2.12845 0.00010 0.00000 -0.00006 -0.00005 2.12840 A2 2.02742 0.00047 0.00000 0.00461 0.00460 2.03203 A3 2.12727 -0.00057 0.00000 -0.00456 -0.00457 2.12270 A4 2.04166 -0.00016 0.00000 -0.00040 -0.00044 2.04123 A5 2.09737 0.00054 0.00000 0.00373 0.00367 2.10105 A6 2.14394 -0.00038 0.00000 -0.00297 -0.00303 2.14091 A7 2.04268 0.00005 0.00000 -0.00062 -0.00062 2.04205 A8 2.14433 -0.00050 0.00000 -0.00366 -0.00367 2.14066 A9 2.09606 0.00045 0.00000 0.00438 0.00437 2.10043 A10 2.12881 0.00005 0.00000 -0.00058 -0.00059 2.12822 A11 2.02712 0.00043 0.00000 0.00470 0.00470 2.03182 A12 2.12721 -0.00048 0.00000 -0.00414 -0.00413 2.12307 A13 2.10586 0.00006 0.00000 0.00100 0.00098 2.10684 A14 2.13265 -0.00030 0.00000 -0.00196 -0.00195 2.13069 A15 2.04467 0.00023 0.00000 0.00097 0.00098 2.04565 A16 2.10711 -0.00012 0.00000 -0.00058 -0.00059 2.10653 A17 2.13192 -0.00022 0.00000 -0.00114 -0.00114 2.13078 A18 2.04414 0.00033 0.00000 0.00173 0.00173 2.04588 A19 2.14751 0.00058 0.00000 0.00728 0.00727 2.15478 A20 2.16099 -0.00017 0.00000 -0.00895 -0.00895 2.15204 A21 1.97465 -0.00042 0.00000 0.00167 0.00167 1.97632 A22 2.15772 -0.00009 0.00000 -0.00014 -0.00015 2.15756 A23 2.16192 -0.00074 0.00000 -0.01902 -0.01903 2.14289 A24 1.96354 0.00083 0.00000 0.01919 0.01917 1.98271 D1 0.12901 -0.00002 0.00000 0.00177 0.00177 0.13078 D2 -2.99101 -0.00012 0.00000 -0.01660 -0.01664 -3.00765 D3 -3.02239 -0.00007 0.00000 0.00030 0.00030 -3.02209 D4 0.14078 -0.00017 0.00000 -0.01808 -0.01812 0.12266 D5 -0.01949 0.00007 0.00000 0.00466 0.00465 -0.01484 D6 3.12569 -0.00001 0.00000 0.00202 0.00201 3.12771 D7 3.13246 0.00011 0.00000 0.00617 0.00615 3.13861 D8 -0.00554 0.00004 0.00000 0.00353 0.00351 -0.00202 D9 -0.16896 -0.00008 0.00000 -0.00951 -0.00951 -0.17847 D10 2.95657 0.00000 0.00000 -0.00235 -0.00236 2.95421 D11 2.95043 0.00003 0.00000 0.00949 0.00945 2.95988 D12 -0.20723 0.00012 0.00000 0.01665 0.01660 -0.19063 D13 -0.03219 0.00021 0.00001 0.04364 0.04365 0.01146 D14 3.09992 0.00044 0.00001 0.04304 0.04306 -3.14021 D15 3.13229 0.00010 0.00001 0.02410 0.02411 -3.12678 D16 -0.01878 0.00034 0.00001 0.02351 0.02351 0.00474 D17 0.11120 0.00013 0.00000 0.01139 0.01139 0.12259 D18 -3.04034 0.00009 0.00000 0.00858 0.00858 -3.03176 D19 -3.01480 0.00006 0.00000 0.00452 0.00449 -3.01031 D20 0.11685 0.00002 0.00000 0.00170 0.00167 0.11852 D21 -0.01280 0.00011 0.00001 0.01380 0.01381 0.00101 D22 3.13292 0.00013 0.00000 0.00248 0.00247 3.13539 D23 3.11225 0.00019 0.00001 0.02113 0.02114 3.13340 D24 -0.02521 0.00021 0.00000 0.00981 0.00981 -0.01540 D25 -0.00103 -0.00006 0.00000 -0.00526 -0.00526 -0.00629 D26 3.13584 -0.00005 0.00000 -0.00265 -0.00265 3.13319 D27 -3.13211 -0.00003 0.00000 -0.00234 -0.00236 -3.13446 D28 0.00476 -0.00002 0.00000 0.00027 0.00025 0.00502 D29 -0.04865 -0.00004 0.00000 -0.00321 -0.00321 -0.05186 D30 3.08953 0.00003 0.00000 -0.00070 -0.00070 3.08882 D31 3.09744 -0.00005 0.00000 -0.00569 -0.00569 3.09175 D32 -0.04757 0.00002 0.00000 -0.00317 -0.00318 -0.05075 Item Value Threshold Converged? Maximum Force 0.003530 0.000450 NO RMS Force 0.000656 0.000300 NO Maximum Displacement 0.066534 0.001800 NO RMS Displacement 0.014087 0.001200 NO Predicted change in Energy=-1.191961D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.172635 -2.773519 -1.470306 2 6 0 2.169119 -1.954940 -0.759452 3 6 0 2.066441 -0.478309 -0.918131 4 6 0 1.135537 0.020629 -1.943918 5 6 0 0.304721 -0.801834 -2.612572 6 6 0 0.302744 -2.235620 -2.346618 7 1 0 1.182592 -3.842493 -1.258085 8 1 0 1.145090 1.094866 -2.125802 9 1 0 -0.390037 -0.434324 -3.366141 10 1 0 -0.426641 -2.840710 -2.882999 11 6 0 3.125648 -2.543169 -0.006535 12 1 0 3.220039 -3.612135 0.106740 13 1 0 3.877539 -1.989650 0.534699 14 6 0 2.770870 0.381057 -0.166669 15 1 0 3.458985 0.075078 0.601190 16 1 0 2.702103 1.453474 -0.283902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472537 0.000000 3 C 2.524237 1.488677 0.000000 4 C 2.834245 2.524702 1.472331 0.000000 5 C 2.438357 2.870485 2.465655 1.346773 0.000000 6 C 1.346836 2.466015 2.870425 2.438518 1.458245 7 H 1.089882 2.187402 3.494923 3.923811 3.442513 8 H 3.923625 3.495262 2.186832 1.089568 2.130876 9 H 3.392340 3.956814 3.468281 2.134731 1.088862 10 H 2.134923 3.468718 3.956905 3.392570 2.182896 11 C 2.451520 1.351979 2.493306 3.779822 4.216789 12 H 2.717023 2.144999 3.493138 4.663402 4.877656 13 H 3.457022 2.143533 2.770369 4.207533 4.907265 14 C 3.768976 2.484025 1.341427 2.441892 3.669273 15 H 4.199166 2.763345 2.133952 3.446585 4.587659 16 H 4.649118 3.482457 2.130281 2.694963 4.031942 6 7 8 9 10 6 C 0.000000 7 H 2.130980 0.000000 8 H 3.442447 5.013167 0.000000 9 H 2.182669 4.304960 2.496693 0.000000 10 H 1.088963 2.496706 4.304932 2.454681 0.000000 11 C 3.679587 2.651431 4.652870 5.300399 4.580538 12 H 4.052699 2.463129 5.607630 5.932288 4.778275 13 H 4.598004 3.729589 4.904975 5.987303 5.561557 14 C 4.206046 4.642434 2.644029 4.570865 5.289831 15 H 4.898035 4.897574 3.718946 5.551052 5.978250 16 H 4.860158 5.595106 2.438337 4.756607 5.914757 11 12 13 14 15 11 C 0.000000 12 H 1.079087 0.000000 13 H 1.079193 1.802196 0.000000 14 C 2.950019 4.027666 2.708669 0.000000 15 H 2.708443 3.727884 2.107774 1.075515 0.000000 16 H 4.028583 5.106981 3.729190 1.080995 1.804503 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.678656 -1.417370 -0.099453 2 6 0 -0.624010 -0.739631 0.010527 3 6 0 -0.614041 0.748877 -0.009568 4 6 0 0.697221 1.410047 0.096285 5 6 0 1.850185 0.714621 0.067041 6 6 0 1.840864 -0.737652 -0.064466 7 1 0 0.654001 -2.502318 -0.200068 8 1 0 0.686682 2.495744 0.187443 9 1 0 2.821383 1.201902 0.137416 10 1 0 2.805752 -1.237806 -0.132850 11 6 0 -1.761985 -1.460215 0.127225 12 1 0 -1.782915 -2.538703 0.156470 13 1 0 -2.740700 -1.013009 0.209571 14 6 0 -1.733359 1.478580 -0.128262 15 1 0 -2.716324 1.051113 -0.216478 16 1 0 -1.729068 2.559527 -0.137477 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2077644 2.3546090 1.3650349 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6582195224 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_xylylene_minopt_test1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.000060 0.000168 0.005035 Ang= 0.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.874524071164E-01 A.U. after 12 cycles NFock= 11 Conv=0.87D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000912713 -0.000210562 -0.000368646 2 6 0.006445080 -0.003826255 0.006632848 3 6 -0.000207816 -0.003601013 -0.000655960 4 6 -0.000857977 -0.000113352 -0.000262985 5 6 -0.000181215 0.000250441 -0.000405929 6 6 -0.000279734 -0.000305697 -0.000041799 7 1 0.000064118 0.000025753 -0.000063834 8 1 0.000005027 0.000114158 -0.000150862 9 1 0.000085022 0.000127374 0.000074327 10 1 0.000085491 -0.000038185 0.000206799 11 6 -0.007493379 0.004908612 -0.006519986 12 1 -0.000604524 0.000398012 0.000131316 13 1 0.000256080 -0.000147648 -0.000201789 14 6 0.000064028 0.002616591 -0.001214445 15 1 0.001192434 0.000042568 0.001899082 16 1 0.000514652 -0.000240796 0.000941863 ------------------------------------------------------------------- Cartesian Forces: Max 0.007493379 RMS 0.002300342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011462951 RMS 0.001470498 Search for a local minimum. Step number 15 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 6 9 8 11 10 13 12 15 14 DE= 9.12D-05 DEPred=-1.19D-04 R=-7.65D-01 Trust test=-7.65D-01 RLast= 9.45D-02 DXMaxT set to 7.50D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.64063. Iteration 1 RMS(Cart)= 0.00902926 RMS(Int)= 0.00008469 Iteration 2 RMS(Cart)= 0.00009133 RMS(Int)= 0.00000386 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000386 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78269 -0.00024 0.00234 0.00000 0.00234 2.78503 R2 2.54515 0.00005 -0.00007 0.00000 -0.00007 2.54508 R3 2.05958 -0.00004 -0.00064 0.00000 -0.00064 2.05894 R4 2.81319 -0.00117 -0.00248 0.00000 -0.00248 2.81071 R5 2.55487 -0.01146 -0.01288 0.00000 -0.01288 2.54199 R6 2.78230 0.00109 0.00352 0.00000 0.00352 2.78582 R7 2.53493 0.00339 0.00482 0.00000 0.00482 2.53975 R8 2.54503 0.00014 -0.00043 0.00000 -0.00043 2.54461 R9 2.05898 0.00014 -0.00031 0.00000 -0.00031 2.05868 R10 2.75568 0.00031 0.00158 0.00000 0.00158 2.75726 R11 2.05765 -0.00006 -0.00069 0.00000 -0.00069 2.05696 R12 2.05784 -0.00014 -0.00042 0.00000 -0.00042 2.05742 R13 2.03918 -0.00043 0.00293 0.00000 0.00293 2.04211 R14 2.03938 0.00000 -0.00171 0.00000 -0.00171 2.03767 R15 2.03243 0.00211 0.00963 0.00000 0.00963 2.04206 R16 2.04278 -0.00037 -0.00409 0.00000 -0.00409 2.03870 A1 2.12840 0.00009 0.00003 0.00000 0.00003 2.12843 A2 2.03203 -0.00006 -0.00295 0.00000 -0.00295 2.02908 A3 2.12270 -0.00003 0.00292 0.00000 0.00293 2.12563 A4 2.04123 0.00062 0.00028 0.00000 0.00029 2.04151 A5 2.10105 -0.00056 -0.00235 0.00000 -0.00234 2.09871 A6 2.14091 -0.00006 0.00194 0.00000 0.00195 2.14286 A7 2.04205 -0.00048 0.00040 0.00000 0.00040 2.04245 A8 2.14066 0.00030 0.00235 0.00000 0.00235 2.14302 A9 2.10043 0.00018 -0.00280 0.00000 -0.00280 2.09764 A10 2.12822 0.00021 0.00038 0.00000 0.00038 2.12860 A11 2.03182 -0.00001 -0.00301 0.00000 -0.00301 2.02881 A12 2.12307 -0.00019 0.00265 0.00000 0.00265 2.12572 A13 2.10684 -0.00021 -0.00063 0.00000 -0.00062 2.10621 A14 2.13069 -0.00006 0.00125 0.00000 0.00125 2.13194 A15 2.04565 0.00027 -0.00063 0.00000 -0.00063 2.04503 A16 2.10653 -0.00019 0.00038 0.00000 0.00038 2.10690 A17 2.13078 -0.00006 0.00073 0.00000 0.00073 2.13151 A18 2.04588 0.00026 -0.00111 0.00000 -0.00111 2.04477 A19 2.15478 -0.00058 -0.00466 0.00000 -0.00466 2.15012 A20 2.15204 0.00045 0.00573 0.00000 0.00573 2.15778 A21 1.97632 0.00013 -0.00107 0.00000 -0.00107 1.97525 A22 2.15756 0.00021 0.00010 0.00000 0.00010 2.15767 A23 2.14289 0.00092 0.01219 0.00000 0.01220 2.15509 A24 1.98271 -0.00113 -0.01228 0.00000 -0.01228 1.97043 D1 0.13078 -0.00021 -0.00114 0.00000 -0.00114 0.12964 D2 -3.00765 0.00003 0.01066 0.00000 0.01067 -2.99698 D3 -3.02209 -0.00013 -0.00019 0.00000 -0.00019 -3.02228 D4 0.12266 0.00012 0.01161 0.00000 0.01162 0.13428 D5 -0.01484 0.00017 -0.00298 0.00000 -0.00298 -0.01782 D6 3.12771 0.00014 -0.00129 0.00000 -0.00129 3.12642 D7 3.13861 0.00008 -0.00394 0.00000 -0.00394 3.13468 D8 -0.00202 0.00006 -0.00225 0.00000 -0.00225 -0.00427 D9 -0.17847 0.00024 0.00609 0.00000 0.00609 -0.17238 D10 2.95421 0.00011 0.00151 0.00000 0.00152 2.95572 D11 2.95988 -0.00001 -0.00605 0.00000 -0.00605 2.95383 D12 -0.19063 -0.00015 -0.01064 0.00000 -0.01062 -0.20125 D13 0.01146 -0.00054 -0.02796 0.00000 -0.02796 -0.01650 D14 -3.14021 -0.00040 -0.02758 0.00000 -0.02758 3.11540 D15 -3.12678 -0.00028 -0.01544 0.00000 -0.01544 3.14096 D16 0.00474 -0.00015 -0.01506 0.00000 -0.01506 -0.01033 D17 0.12259 -0.00013 -0.00729 0.00000 -0.00729 0.11529 D18 -3.03176 -0.00006 -0.00549 0.00000 -0.00549 -3.03726 D19 -3.01031 0.00000 -0.00287 0.00000 -0.00287 -3.01318 D20 0.11852 0.00007 -0.00107 0.00000 -0.00107 0.11746 D21 0.00101 -0.00027 -0.00885 0.00000 -0.00885 -0.00784 D22 3.13539 0.00028 -0.00158 0.00000 -0.00158 3.13381 D23 3.13340 -0.00041 -0.01355 0.00000 -0.01355 3.11985 D24 -0.01540 0.00014 -0.00628 0.00000 -0.00629 -0.02169 D25 -0.00629 -0.00002 0.00337 0.00000 0.00337 -0.00292 D26 3.13319 0.00002 0.00170 0.00000 0.00170 3.13489 D27 -3.13446 -0.00010 0.00151 0.00000 0.00151 -3.13295 D28 0.00502 -0.00006 -0.00016 0.00000 -0.00016 0.00486 D29 -0.05186 0.00001 0.00206 0.00000 0.00206 -0.04980 D30 3.08882 0.00004 0.00045 0.00000 0.00045 3.08928 D31 3.09175 -0.00002 0.00365 0.00000 0.00365 3.09539 D32 -0.05075 0.00000 0.00204 0.00000 0.00204 -0.04871 Item Value Threshold Converged? Maximum Force 0.011463 0.000450 NO RMS Force 0.001470 0.000300 NO Maximum Displacement 0.042492 0.001800 NO RMS Displacement 0.009026 0.001200 NO Predicted change in Energy=-4.142124D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.172419 -2.774395 -1.468156 2 6 0 2.167506 -1.953869 -0.755024 3 6 0 2.066691 -0.478840 -0.917451 4 6 0 1.133167 0.019769 -1.943692 5 6 0 0.305223 -0.803525 -2.614430 6 6 0 0.305308 -2.238101 -2.348143 7 1 0 1.183525 -3.842090 -1.251334 8 1 0 1.142715 1.094403 -2.122220 9 1 0 -0.389576 -0.437959 -3.368379 10 1 0 -0.421715 -2.843555 -2.886861 11 6 0 3.123149 -2.541106 -0.012489 12 1 0 3.202340 -3.611787 0.110578 13 1 0 3.891225 -1.995714 0.512213 14 6 0 2.770235 0.385776 -0.166625 15 1 0 3.454170 0.082351 0.613046 16 1 0 2.711004 1.457046 -0.279537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473777 0.000000 3 C 2.524395 1.487366 0.000000 4 C 2.834612 2.525477 1.474194 0.000000 5 C 2.439324 2.872069 2.467372 1.346548 0.000000 6 C 1.346801 2.467104 2.871298 2.438628 1.459081 7 H 1.089545 2.186303 3.493267 3.923754 3.444172 8 H 3.923809 3.494479 2.186389 1.089405 2.132086 9 H 3.392582 3.958065 3.470153 2.134946 1.088496 10 H 2.135128 3.469919 3.957602 3.392027 2.182746 11 C 2.445145 1.345161 2.487569 3.774606 4.210699 12 H 2.704479 2.137485 3.487392 4.657221 4.868808 13 H 3.452550 2.139824 2.770157 4.207199 4.904754 14 C 3.772754 2.486651 1.343977 2.443751 3.671848 15 H 4.206992 2.770074 2.140667 3.453676 4.595350 16 H 4.656731 3.486519 2.137692 2.706427 4.043474 6 7 8 9 10 6 C 0.000000 7 H 2.132378 0.000000 8 H 3.443526 5.012891 0.000000 9 H 2.182717 4.306348 2.499792 0.000000 10 H 1.088739 2.499763 4.305767 2.453525 0.000000 11 C 3.672509 2.643754 4.646505 5.293813 4.573789 12 H 4.040436 2.446111 5.601399 5.922685 4.765354 13 H 4.593385 3.721672 4.903404 5.984216 5.556436 14 C 4.209467 4.644254 2.641085 4.573201 5.293090 15 H 4.905963 4.902344 3.721392 5.558493 5.986047 16 H 4.870381 5.599859 2.446737 4.769233 5.925135 11 12 13 14 15 11 C 0.000000 12 H 1.080636 0.000000 13 H 1.078288 1.802100 0.000000 14 C 2.952108 4.030393 2.718259 0.000000 15 H 2.717240 3.736649 2.125920 1.080611 0.000000 16 H 4.028200 5.107511 3.733810 1.078831 1.799663 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.686841 -1.413912 -0.101594 2 6 0 -0.621145 -0.743437 0.006349 3 6 0 -0.620116 0.743846 -0.009338 4 6 0 0.688875 1.413893 0.094709 5 6 0 1.845965 0.725678 0.068359 6 6 0 1.844952 -0.727543 -0.062275 7 1 0 0.665553 -2.498320 -0.205108 8 1 0 0.668616 2.499476 0.183611 9 1 0 2.814334 1.217741 0.138787 10 1 0 2.813097 -1.221255 -0.127825 11 6 0 -1.746640 -1.469620 0.130361 12 1 0 -1.755251 -2.550159 0.141995 13 1 0 -2.728285 -1.036288 0.236670 14 6 0 -1.744052 1.471179 -0.127790 15 1 0 -2.729187 1.038376 -0.227340 16 1 0 -1.756964 2.549917 -0.133474 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2053584 2.3562696 1.3652967 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6577872439 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_xylylene_minopt_test1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000022 0.000061 0.001815 Ang= 0.21 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000038 -0.000107 -0.003220 Ang= -0.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.873188127394E-01 A.U. after 7 cycles NFock= 6 Conv=0.79D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000236995 0.000435411 0.000081342 2 6 0.001288076 -0.000730549 0.001337165 3 6 0.000376208 0.000664797 0.000398132 4 6 0.000464662 -0.000398410 0.000460953 5 6 -0.000028146 -0.000304643 -0.000038625 6 6 -0.000128596 0.000034099 0.000104975 7 1 -0.000129967 -0.000148140 -0.000313840 8 1 -0.000157584 0.000111687 -0.000306185 9 1 0.000016199 0.000231274 0.000005468 10 1 0.000093507 -0.000154821 0.000147963 11 6 -0.002115177 0.000344660 -0.001925984 12 1 0.000071291 0.000625968 0.000086748 13 1 0.000374230 0.000197425 0.000479274 14 6 0.000156830 -0.001198934 -0.000281043 15 1 -0.000257396 0.000053199 -0.000251904 16 1 -0.000261129 0.000236977 0.000015559 ------------------------------------------------------------------- Cartesian Forces: Max 0.002115177 RMS 0.000594706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002446798 RMS 0.000368909 Search for a local minimum. Step number 16 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 6 9 8 11 10 13 12 15 14 16 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00266 0.01519 0.01624 0.01891 0.02054 Eigenvalues --- 0.02155 0.02156 0.02158 0.02161 0.02167 Eigenvalues --- 0.02199 0.04342 0.04441 0.09206 0.12558 Eigenvalues --- 0.15811 0.16000 0.16000 0.16009 0.16056 Eigenvalues --- 0.16242 0.21580 0.21976 0.23954 0.24799 Eigenvalues --- 0.25877 0.31580 0.33714 0.33722 0.33734 Eigenvalues --- 0.33887 0.37053 0.37137 0.37214 0.40645 Eigenvalues --- 0.42190 0.44008 0.46262 0.46396 0.48868 Eigenvalues --- 0.73776 0.83528 RFO step: Lambda=-3.08962277D-05 EMin= 2.65523509D-03 Quartic linear search produced a step of -0.00001. Iteration 1 RMS(Cart)= 0.00407949 RMS(Int)= 0.00001478 Iteration 2 RMS(Cart)= 0.00001591 RMS(Int)= 0.00000153 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78503 -0.00013 0.00000 -0.00062 -0.00062 2.78441 R2 2.54508 -0.00032 0.00000 -0.00064 -0.00064 2.54445 R3 2.05894 0.00008 0.00000 0.00040 0.00040 2.05934 R4 2.81071 -0.00046 0.00000 -0.00021 -0.00021 2.81051 R5 2.54199 -0.00245 0.00000 -0.00323 -0.00323 2.53876 R6 2.78582 -0.00028 0.00000 -0.00123 -0.00123 2.78459 R7 2.53975 -0.00106 0.00000 -0.00109 -0.00109 2.53866 R8 2.54461 0.00004 0.00000 0.00023 0.00023 2.54484 R9 2.05868 0.00016 0.00000 0.00059 0.00059 2.05927 R10 2.75726 -0.00015 0.00000 -0.00082 -0.00083 2.75644 R11 2.05696 0.00006 0.00000 0.00035 0.00035 2.05731 R12 2.05742 -0.00005 0.00000 -0.00005 -0.00005 2.05737 R13 2.04211 -0.00061 0.00000 -0.00210 -0.00210 2.04001 R14 2.03767 0.00060 0.00000 0.00220 0.00220 2.03986 R15 2.04206 -0.00036 0.00000 -0.00245 -0.00245 2.03961 R16 2.03870 0.00025 0.00000 0.00142 0.00142 2.04011 A1 2.12843 0.00010 0.00000 0.00063 0.00063 2.12905 A2 2.02908 0.00028 0.00000 0.00259 0.00259 2.03167 A3 2.12563 -0.00038 0.00000 -0.00322 -0.00322 2.12241 A4 2.04151 0.00012 0.00000 0.00030 0.00030 2.04181 A5 2.09871 0.00014 0.00000 0.00070 0.00070 2.09941 A6 2.14286 -0.00026 0.00000 -0.00098 -0.00098 2.14188 A7 2.04245 -0.00014 0.00000 -0.00089 -0.00089 2.04156 A8 2.14302 -0.00021 0.00000 -0.00101 -0.00101 2.14200 A9 2.09764 0.00035 0.00000 0.00193 0.00193 2.09957 A10 2.12860 0.00011 0.00000 0.00059 0.00059 2.12919 A11 2.02881 0.00027 0.00000 0.00251 0.00251 2.03132 A12 2.12572 -0.00037 0.00000 -0.00310 -0.00310 2.12262 A13 2.10621 -0.00004 0.00000 0.00001 0.00000 2.10622 A14 2.13194 -0.00021 0.00000 -0.00182 -0.00181 2.13013 A15 2.04503 0.00025 0.00000 0.00181 0.00181 2.04684 A16 2.10690 -0.00015 0.00000 -0.00068 -0.00068 2.10622 A17 2.13151 -0.00016 0.00000 -0.00150 -0.00150 2.13001 A18 2.04477 0.00031 0.00000 0.00219 0.00219 2.04695 A19 2.15012 0.00016 0.00000 0.00275 0.00275 2.15287 A20 2.15778 0.00006 0.00000 0.00017 0.00017 2.15795 A21 1.97525 -0.00022 0.00000 -0.00289 -0.00290 1.97236 A22 2.15767 0.00002 0.00000 -0.00022 -0.00022 2.15744 A23 2.15509 -0.00015 0.00000 -0.00101 -0.00102 2.15407 A24 1.97043 0.00013 0.00000 0.00123 0.00123 1.97166 D1 0.12964 -0.00009 0.00000 -0.00404 -0.00404 0.12561 D2 -2.99698 -0.00006 0.00000 -0.00521 -0.00521 -3.00219 D3 -3.02228 -0.00009 0.00000 -0.00425 -0.00425 -3.02653 D4 0.13428 -0.00007 0.00000 -0.00542 -0.00542 0.12886 D5 -0.01782 0.00010 0.00000 0.00527 0.00527 -0.01255 D6 3.12642 0.00005 0.00000 0.00217 0.00217 3.12859 D7 3.13468 0.00010 0.00000 0.00545 0.00545 3.14013 D8 -0.00427 0.00004 0.00000 0.00236 0.00236 -0.00192 D9 -0.17238 0.00003 0.00000 -0.00039 -0.00039 -0.17277 D10 2.95572 0.00004 0.00000 0.00218 0.00217 2.95790 D11 2.95383 0.00001 0.00000 0.00084 0.00084 2.95467 D12 -0.20125 0.00002 0.00000 0.00340 0.00340 -0.19785 D13 -0.01650 -0.00006 0.00000 -0.00298 -0.00298 -0.01948 D14 3.11540 0.00014 0.00000 0.00118 0.00118 3.11658 D15 3.14096 -0.00004 0.00000 -0.00424 -0.00424 3.13672 D16 -0.01033 0.00016 0.00000 -0.00008 -0.00008 -0.01041 D17 0.11529 0.00004 0.00000 0.00385 0.00385 0.11914 D18 -3.03726 0.00004 0.00000 0.00362 0.00362 -3.03364 D19 -3.01318 0.00004 0.00000 0.00138 0.00137 -3.01180 D20 0.11746 0.00004 0.00000 0.00115 0.00115 0.11860 D21 -0.00784 -0.00002 0.00000 0.00543 0.00543 -0.00241 D22 3.13381 0.00018 0.00000 0.01093 0.01093 -3.13845 D23 3.11985 -0.00002 0.00000 0.00805 0.00805 3.12790 D24 -0.02169 0.00018 0.00000 0.01355 0.01355 -0.00814 D25 -0.00292 -0.00005 0.00000 -0.00298 -0.00298 -0.00590 D26 3.13489 -0.00003 0.00000 -0.00196 -0.00196 3.13293 D27 -3.13295 -0.00005 0.00000 -0.00277 -0.00277 -3.13572 D28 0.00486 -0.00003 0.00000 -0.00176 -0.00176 0.00310 D29 -0.04980 -0.00002 0.00000 -0.00171 -0.00171 -0.05151 D30 3.08928 0.00003 0.00000 0.00123 0.00123 3.09051 D31 3.09539 -0.00004 0.00000 -0.00267 -0.00267 3.09272 D32 -0.04871 0.00002 0.00000 0.00027 0.00027 -0.04844 Item Value Threshold Converged? Maximum Force 0.002447 0.000450 NO RMS Force 0.000369 0.000300 NO Maximum Displacement 0.013221 0.001800 NO RMS Displacement 0.004081 0.001200 NO Predicted change in Energy=-1.545994D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.173648 -2.774086 -1.469876 2 6 0 2.167774 -1.953789 -0.755824 3 6 0 2.067074 -0.478773 -0.917442 4 6 0 1.134788 0.018965 -1.944296 5 6 0 0.304700 -0.803762 -2.613323 6 6 0 0.303922 -2.237850 -2.346799 7 1 0 1.185424 -3.843048 -1.258330 8 1 0 1.144379 1.093169 -2.127277 9 1 0 -0.390012 -0.435918 -3.366509 10 1 0 -0.423088 -2.844827 -2.883764 11 6 0 3.121317 -2.539459 -0.012445 12 1 0 3.201286 -3.608404 0.115358 13 1 0 3.888808 -1.992973 0.514360 14 6 0 2.772125 0.383936 -0.166871 15 1 0 3.459613 0.078967 0.607255 16 1 0 2.705628 1.456257 -0.272720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473447 0.000000 3 C 2.524254 1.487257 0.000000 4 C 2.833323 2.524140 1.473543 0.000000 5 C 2.438179 2.871221 2.467305 1.346672 0.000000 6 C 1.346464 2.466949 2.871606 2.438353 1.458645 7 H 1.089757 2.187881 3.494547 3.922788 3.442229 8 H 3.922843 3.494592 2.187708 1.089719 2.130645 9 H 3.392532 3.957509 3.469443 2.134156 1.088679 10 H 2.133928 3.469098 3.957971 3.392769 2.183748 11 C 2.443885 1.343453 2.485332 3.771456 4.208389 12 H 2.705619 2.136553 3.485356 4.655147 4.868463 13 H 3.452453 2.139360 2.767955 4.204464 4.903311 14 C 3.771745 2.485370 1.343399 2.444037 3.672049 15 H 4.204763 2.767477 2.138911 3.452365 4.593998 16 H 4.655744 3.485841 2.137231 2.706937 4.043583 6 7 8 9 10 6 C 0.000000 7 H 2.130369 0.000000 8 H 3.442419 5.012284 0.000000 9 H 2.183646 4.305224 2.495628 0.000000 10 H 1.088712 2.495154 4.305465 2.457026 0.000000 11 C 3.671225 2.645611 4.645081 5.291886 4.571710 12 H 4.041702 2.450668 5.600452 5.923300 4.765907 13 H 4.593213 3.724714 4.902490 5.982797 5.555659 14 C 4.209261 4.645029 2.644950 4.572631 5.292996 15 H 4.904332 4.902504 3.723786 5.556575 5.984242 16 H 4.869951 5.600453 2.451268 4.768107 5.925009 11 12 13 14 15 11 C 0.000000 12 H 1.079525 0.000000 13 H 1.079450 1.800418 0.000000 14 C 2.948223 4.025247 2.713071 0.000000 15 H 2.711941 3.728995 2.117965 1.079314 0.000000 16 H 4.025703 5.103633 3.730496 1.079582 1.799938 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.688504 -1.412783 -0.099171 2 6 0 -0.620037 -0.743843 0.007054 3 6 0 -0.621092 0.743321 -0.009554 4 6 0 0.686826 1.413820 0.095859 5 6 0 1.844967 0.727228 0.067157 6 6 0 1.845824 -0.725521 -0.063862 7 1 0 0.671476 -2.497916 -0.197995 8 1 0 0.668467 2.499498 0.187793 9 1 0 2.811984 1.222426 0.137007 10 1 0 2.813479 -1.220012 -0.130328 11 6 0 -1.744048 -1.469519 0.128963 12 1 0 -1.755536 -2.548945 0.137842 13 1 0 -2.727241 -1.036253 0.232994 14 6 0 -1.746426 1.467563 -0.127101 15 1 0 -2.729853 1.032668 -0.220147 16 1 0 -1.759883 2.546940 -0.143234 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2098963 2.3566074 1.3661321 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6943620366 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_xylylene_minopt_test1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000045 -0.000001 -0.000547 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.873045001224E-01 A.U. after 12 cycles NFock= 11 Conv=0.24D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000167341 -0.000098324 0.000206111 2 6 0.000192746 -0.000173468 0.000311766 3 6 0.000330661 0.000284611 -0.000217244 4 6 -0.000117927 0.000001855 0.000255818 5 6 -0.000153097 0.000003790 -0.000106564 6 6 -0.000288036 0.000063791 -0.000281919 7 1 0.000071384 -0.000048239 -0.000042149 8 1 0.000032961 0.000034669 -0.000066404 9 1 0.000033468 0.000036948 0.000000535 10 1 -0.000007853 -0.000003895 0.000045020 11 6 -0.000331704 0.000010232 -0.000268254 12 1 0.000076529 0.000006281 -0.000033520 13 1 0.000104966 0.000046971 0.000206386 14 6 -0.000298635 -0.000088561 -0.000202439 15 1 0.000134697 -0.000007771 0.000305576 16 1 0.000052499 -0.000068889 -0.000112719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000331704 RMS 0.000164444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000404962 RMS 0.000092467 Search for a local minimum. Step number 17 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 6 9 8 11 10 13 12 15 14 16 17 DE= -1.43D-05 DEPred=-1.55D-05 R= 9.26D-01 TightC=F SS= 1.41D+00 RLast= 2.78D-02 DXNew= 1.2613D-01 8.3435D-02 Trust test= 9.26D-01 RLast= 2.78D-02 DXMaxT set to 8.34D-02 ITU= 1 0 -1 0 -1 0 -1 0 -1 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00329 0.01543 0.01631 0.01751 0.01940 Eigenvalues --- 0.02155 0.02156 0.02159 0.02162 0.02172 Eigenvalues --- 0.02226 0.04318 0.04439 0.09220 0.11839 Eigenvalues --- 0.15618 0.15990 0.16000 0.16003 0.16163 Eigenvalues --- 0.16374 0.21561 0.21985 0.24089 0.24796 Eigenvalues --- 0.26018 0.32202 0.33698 0.33721 0.33723 Eigenvalues --- 0.34030 0.36236 0.37126 0.37149 0.40706 Eigenvalues --- 0.42251 0.43993 0.46223 0.47622 0.49474 Eigenvalues --- 0.73692 0.80542 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 RFO step: Lambda=-2.30102950D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.93103 0.06897 Iteration 1 RMS(Cart)= 0.01157202 RMS(Int)= 0.00014642 Iteration 2 RMS(Cart)= 0.00015325 RMS(Int)= 0.00000218 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000218 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78441 0.00009 0.00004 0.00012 0.00016 2.78457 R2 2.54445 0.00040 0.00004 0.00024 0.00028 2.54473 R3 2.05934 0.00004 -0.00003 0.00057 0.00054 2.05988 R4 2.81051 0.00014 0.00001 0.00128 0.00129 2.81180 R5 2.53876 -0.00019 0.00022 -0.00306 -0.00284 2.53592 R6 2.78459 0.00007 0.00008 -0.00081 -0.00073 2.78386 R7 2.53866 -0.00017 0.00008 -0.00153 -0.00145 2.53720 R8 2.54484 0.00013 -0.00002 0.00034 0.00033 2.54517 R9 2.05927 0.00005 -0.00004 0.00075 0.00071 2.05998 R10 2.75644 0.00007 0.00006 -0.00064 -0.00059 2.75585 R11 2.05731 -0.00001 -0.00002 0.00035 0.00032 2.05763 R12 2.05737 -0.00001 0.00000 -0.00003 -0.00003 2.05734 R13 2.04001 0.00000 0.00014 -0.00194 -0.00180 2.03821 R14 2.03986 0.00020 -0.00015 0.00300 0.00285 2.04271 R15 2.03961 0.00031 0.00017 -0.00138 -0.00121 2.03839 R16 2.04011 -0.00006 -0.00010 0.00118 0.00108 2.04120 A1 2.12905 0.00005 -0.00004 0.00133 0.00128 2.13034 A2 2.03167 -0.00005 -0.00018 0.00244 0.00226 2.03393 A3 2.12241 0.00000 0.00022 -0.00377 -0.00355 2.11887 A4 2.04181 -0.00005 -0.00002 -0.00011 -0.00014 2.04168 A5 2.09941 -0.00003 -0.00005 -0.00085 -0.00090 2.09851 A6 2.14188 0.00008 0.00007 0.00093 0.00100 2.14287 A7 2.04156 0.00002 0.00006 -0.00099 -0.00094 2.04062 A8 2.14200 0.00003 0.00007 0.00092 0.00099 2.14300 A9 2.09957 -0.00005 -0.00013 0.00005 -0.00008 2.09948 A10 2.12919 0.00010 -0.00004 0.00145 0.00141 2.13060 A11 2.03132 -0.00003 -0.00017 0.00243 0.00225 2.03358 A12 2.12262 -0.00007 0.00021 -0.00387 -0.00365 2.11896 A13 2.10622 -0.00004 0.00000 -0.00018 -0.00018 2.10603 A14 2.13013 -0.00003 0.00013 -0.00222 -0.00210 2.12803 A15 2.04684 0.00007 -0.00013 0.00241 0.00229 2.04912 A16 2.10622 -0.00006 0.00005 -0.00088 -0.00084 2.10538 A17 2.13001 0.00001 0.00010 -0.00172 -0.00161 2.12839 A18 2.04695 0.00005 -0.00015 0.00260 0.00245 2.04941 A19 2.15287 0.00001 -0.00019 0.00304 0.00285 2.15572 A20 2.15795 0.00007 -0.00001 0.00168 0.00166 2.15960 A21 1.97236 -0.00008 0.00020 -0.00469 -0.00449 1.96786 A22 2.15744 0.00015 0.00002 0.00020 0.00022 2.15766 A23 2.15407 -0.00013 0.00007 0.00042 0.00049 2.15456 A24 1.97166 -0.00002 -0.00008 -0.00063 -0.00072 1.97094 D1 0.12561 -0.00007 0.00028 -0.00791 -0.00763 0.11798 D2 -3.00219 -0.00004 0.00036 -0.00550 -0.00514 -3.00733 D3 -3.02653 -0.00007 0.00029 -0.00781 -0.00752 -3.03405 D4 0.12886 -0.00004 0.00037 -0.00540 -0.00503 0.12383 D5 -0.01255 0.00002 -0.00036 0.00606 0.00569 -0.00686 D6 3.12859 0.00003 -0.00015 0.00365 0.00350 3.13209 D7 3.14013 0.00002 -0.00038 0.00591 0.00554 -3.13752 D8 -0.00192 0.00003 -0.00016 0.00351 0.00335 0.00143 D9 -0.17277 0.00007 0.00003 0.00448 0.00451 -0.16826 D10 2.95790 0.00001 -0.00015 0.00198 0.00183 2.95972 D11 2.95467 0.00005 -0.00006 0.00199 0.00193 2.95660 D12 -0.19785 -0.00002 -0.00023 -0.00052 -0.00075 -0.19861 D13 -0.01948 0.00005 0.00021 0.02167 0.02188 0.00240 D14 3.11658 0.00008 -0.00008 0.02916 0.02908 -3.13753 D15 3.13672 0.00008 0.00029 0.02424 0.02453 -3.12193 D16 -0.01041 0.00011 0.00001 0.03173 0.03173 0.02133 D17 0.11914 -0.00003 -0.00027 0.00085 0.00058 0.11972 D18 -3.03364 0.00000 -0.00025 0.00214 0.00189 -3.03175 D19 -3.01180 0.00003 -0.00009 0.00329 0.00319 -3.00862 D20 0.11860 0.00006 -0.00008 0.00457 0.00449 0.12310 D21 -0.00241 -0.00006 -0.00037 -0.02726 -0.02763 -0.03004 D22 -3.13845 -0.00007 -0.00075 -0.02487 -0.02563 3.11911 D23 3.12790 -0.00012 -0.00056 -0.02986 -0.03041 3.09749 D24 -0.00814 -0.00013 -0.00093 -0.02747 -0.02840 -0.03655 D25 -0.00590 0.00000 0.00021 -0.00305 -0.00284 -0.00874 D26 3.13293 0.00002 0.00014 -0.00079 -0.00066 3.13227 D27 -3.13572 -0.00004 0.00019 -0.00445 -0.00425 -3.13998 D28 0.00310 -0.00002 0.00012 -0.00219 -0.00207 0.00103 D29 -0.05151 0.00002 0.00012 -0.00045 -0.00033 -0.05184 D30 3.09051 0.00001 -0.00009 0.00185 0.00177 3.09228 D31 3.09272 -0.00001 0.00018 -0.00259 -0.00241 3.09031 D32 -0.04844 -0.00002 -0.00002 -0.00030 -0.00032 -0.04876 Item Value Threshold Converged? Maximum Force 0.000405 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.042653 0.001800 NO RMS Displacement 0.011574 0.001200 NO Predicted change in Energy=-1.221220D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.175769 -2.773942 -1.471583 2 6 0 2.169009 -1.953942 -0.755784 3 6 0 2.069361 -0.478274 -0.918376 4 6 0 1.134979 0.018183 -1.943390 5 6 0 0.301679 -0.803741 -2.609757 6 6 0 0.301691 -2.237732 -2.344412 7 1 0 1.189354 -3.844450 -1.266587 8 1 0 1.144064 1.091971 -2.131024 9 1 0 -0.394012 -0.433034 -3.360878 10 1 0 -0.425667 -2.846529 -2.878809 11 6 0 3.120902 -2.540440 -0.013660 12 1 0 3.214811 -3.609080 0.098192 13 1 0 3.874222 -1.994704 0.536931 14 6 0 2.773905 0.384900 -0.169243 15 1 0 3.442285 0.082226 0.621445 16 1 0 2.725034 1.456992 -0.291568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473532 0.000000 3 C 2.524804 1.487939 0.000000 4 C 2.832001 2.523669 1.473157 0.000000 5 C 2.437450 2.871777 2.468075 1.346846 0.000000 6 C 1.346612 2.468027 2.872965 2.438102 1.458334 7 H 1.090044 2.189672 3.496684 3.921856 3.440637 8 H 3.921881 3.495624 2.189146 1.090096 2.128973 9 H 3.393155 3.958378 3.469304 2.133233 1.088849 10 H 2.133109 3.469337 3.959431 3.393701 2.185042 11 C 2.442050 1.341949 2.485313 3.770186 4.207596 12 H 2.705429 2.135991 3.485314 4.653042 4.867161 13 H 3.452968 2.140216 2.770380 4.207988 4.907454 14 C 3.772057 2.485983 1.342629 2.442982 3.671632 15 H 4.204231 2.768388 2.137787 3.450528 4.592278 16 H 4.657624 3.486995 2.137300 2.706836 4.044449 6 7 8 9 10 6 C 0.000000 7 H 2.128660 0.000000 8 H 3.441229 5.011742 0.000000 9 H 2.184981 4.304749 2.490755 0.000000 10 H 1.088699 2.490663 4.305233 2.461372 0.000000 11 C 3.670421 2.645967 4.646023 5.291470 4.569565 12 H 4.041433 2.453670 5.599757 5.922503 4.764148 13 H 4.596105 3.725956 4.909105 5.987450 5.557152 14 C 4.209680 4.647835 2.646680 4.570695 5.293501 15 H 4.903249 4.905012 3.725250 5.553519 5.982512 16 H 4.872140 5.604843 2.452815 4.766688 5.927988 11 12 13 14 15 11 C 0.000000 12 H 1.078573 0.000000 13 H 1.080958 1.798200 0.000000 14 C 2.949954 4.027133 2.715124 0.000000 15 H 2.717540 3.735141 2.123053 1.078671 0.000000 16 H 4.026588 5.104594 3.731120 1.080154 1.799451 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.689437 -1.411975 -0.096129 2 6 0 -0.620201 -0.744538 0.007172 3 6 0 -0.622636 0.743323 -0.007873 4 6 0 0.685135 1.413496 0.096031 5 6 0 1.844345 0.728512 0.064089 6 6 0 1.846665 -0.724034 -0.065695 7 1 0 0.676575 -2.497982 -0.188967 8 1 0 0.669347 2.499317 0.191183 9 1 0 2.809898 1.227129 0.132513 10 1 0 2.813547 -1.219832 -0.133428 11 6 0 -1.741583 -1.471696 0.127883 12 1 0 -1.751919 -2.549806 0.157774 13 1 0 -2.730493 -1.041902 0.204059 14 6 0 -1.747176 1.467341 -0.125610 15 1 0 -2.727396 1.033168 -0.244747 16 1 0 -1.763481 2.547343 -0.117597 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2089159 2.3573691 1.3660512 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6947586097 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_xylylene_minopt_test1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000034 0.000007 -0.000405 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.873457359133E-01 A.U. after 12 cycles NFock= 11 Conv=0.99D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000161908 -0.000302617 -0.000383389 2 6 -0.001165123 0.000591479 -0.000661732 3 6 -0.000643931 -0.000574516 -0.000126667 4 6 0.000071175 0.000213116 -0.000684740 5 6 -0.000089507 0.000166593 -0.000094987 6 6 -0.000070301 0.000014471 -0.000219025 7 1 0.000228923 0.000118063 0.000249541 8 1 0.000163772 -0.000035955 0.000255849 9 1 -0.000045475 -0.000183562 0.000087574 10 1 -0.000090983 0.000177082 -0.000024644 11 6 0.001261848 0.000125923 0.001625744 12 1 -0.000274126 -0.000530256 0.000187191 13 1 0.000013422 -0.000090066 -0.000768411 14 6 -0.000029451 0.000736742 0.000213798 15 1 0.000852419 -0.000132072 0.000130590 16 1 -0.000344568 -0.000294424 0.000213310 ------------------------------------------------------------------- Cartesian Forces: Max 0.001625744 RMS 0.000477331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001503865 RMS 0.000299558 Search for a local minimum. Step number 18 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 6 9 8 11 10 13 12 15 14 16 17 18 DE= 4.12D-05 DEPred=-1.22D-05 R=-3.38D+00 Trust test=-3.38D+00 RLast= 8.10D-02 DXMaxT set to 5.00D-02 ITU= -1 1 0 -1 0 -1 0 -1 0 -1 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.01205 0.01534 0.01660 0.01683 0.01894 Eigenvalues --- 0.02155 0.02156 0.02161 0.02166 0.02228 Eigenvalues --- 0.02250 0.04182 0.04450 0.09058 0.11283 Eigenvalues --- 0.15517 0.15986 0.16000 0.16003 0.16184 Eigenvalues --- 0.16516 0.21578 0.21976 0.23873 0.24789 Eigenvalues --- 0.25654 0.31918 0.33650 0.33720 0.33723 Eigenvalues --- 0.33914 0.35834 0.37125 0.37148 0.41052 Eigenvalues --- 0.42210 0.43960 0.46193 0.47657 0.49583 Eigenvalues --- 0.71499 0.81035 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 RFO step: Lambda=-1.83654251D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.18562 0.80029 0.01409 Iteration 1 RMS(Cart)= 0.00936573 RMS(Int)= 0.00010044 Iteration 2 RMS(Cart)= 0.00010585 RMS(Int)= 0.00000119 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78457 0.00003 -0.00012 0.00018 0.00006 2.78463 R2 2.54473 0.00044 -0.00022 0.00077 0.00055 2.54528 R3 2.05988 -0.00007 -0.00045 0.00010 -0.00035 2.05954 R4 2.81180 -0.00020 -0.00105 0.00011 -0.00094 2.81086 R5 2.53592 0.00150 0.00236 -0.00015 0.00221 2.53813 R6 2.78386 0.00020 0.00061 0.00011 0.00072 2.78459 R7 2.53720 0.00076 0.00120 -0.00022 0.00098 2.53818 R8 2.54517 0.00011 -0.00027 0.00025 -0.00002 2.54515 R9 2.05998 -0.00008 -0.00059 0.00013 -0.00045 2.05953 R10 2.75585 0.00010 0.00049 0.00011 0.00059 2.75645 R11 2.05763 -0.00009 -0.00027 -0.00004 -0.00031 2.05732 R12 2.05734 -0.00003 0.00002 -0.00007 -0.00005 2.05730 R13 2.03821 0.00052 0.00149 0.00000 0.00149 2.03970 R14 2.04271 -0.00043 -0.00235 0.00048 -0.00187 2.04085 R15 2.03839 0.00066 0.00102 0.00072 0.00174 2.04013 R16 2.04120 -0.00030 -0.00090 -0.00010 -0.00100 2.04019 A1 2.13034 -0.00007 -0.00105 0.00034 -0.00071 2.12963 A2 2.03393 -0.00032 -0.00188 -0.00036 -0.00224 2.03169 A3 2.11887 0.00040 0.00293 0.00003 0.00296 2.12182 A4 2.04168 -0.00001 0.00011 -0.00005 0.00006 2.04173 A5 2.09851 0.00021 0.00072 0.00017 0.00088 2.09939 A6 2.14287 -0.00020 -0.00080 -0.00013 -0.00093 2.14195 A7 2.04062 0.00019 0.00078 0.00014 0.00092 2.04155 A8 2.14300 -0.00022 -0.00079 -0.00022 -0.00101 2.14199 A9 2.09948 0.00002 0.00004 0.00004 0.00008 2.09956 A10 2.13060 -0.00009 -0.00116 0.00037 -0.00079 2.12981 A11 2.03358 -0.00025 -0.00187 -0.00011 -0.00198 2.03159 A12 2.11896 0.00034 0.00302 -0.00025 0.00277 2.12174 A13 2.10603 -0.00005 0.00015 -0.00018 -0.00003 2.10601 A14 2.12803 0.00020 0.00174 -0.00014 0.00160 2.12962 A15 2.04912 -0.00015 -0.00189 0.00032 -0.00157 2.04755 A16 2.10538 0.00004 0.00069 -0.00017 0.00053 2.10591 A17 2.12839 0.00017 0.00134 0.00000 0.00133 2.12972 A18 2.04941 -0.00021 -0.00203 0.00018 -0.00185 2.04755 A19 2.15572 -0.00013 -0.00236 0.00008 -0.00228 2.15344 A20 2.15960 -0.00011 -0.00135 0.00016 -0.00119 2.15841 A21 1.96786 0.00023 0.00370 -0.00024 0.00346 1.97132 A22 2.15766 0.00018 -0.00017 0.00105 0.00087 2.15853 A23 2.15456 -0.00020 -0.00039 -0.00134 -0.00172 2.15284 A24 1.97094 0.00001 0.00057 0.00029 0.00086 1.97180 D1 0.11798 -0.00004 0.00627 -0.00349 0.00278 0.12076 D2 -3.00733 -0.00005 0.00426 -0.00246 0.00180 -3.00553 D3 -3.03405 0.00003 0.00618 -0.00293 0.00325 -3.03080 D4 0.12383 0.00002 0.00417 -0.00190 0.00227 0.12610 D5 -0.00686 0.00001 -0.00471 0.00149 -0.00322 -0.01008 D6 3.13209 0.00008 -0.00288 0.00200 -0.00088 3.13121 D7 -3.13752 -0.00006 -0.00459 0.00091 -0.00368 -3.14120 D8 0.00143 0.00001 -0.00276 0.00142 -0.00134 0.00009 D9 -0.16826 0.00001 -0.00367 0.00328 -0.00039 -0.16865 D10 2.95972 0.00003 -0.00152 0.00045 -0.00107 2.95865 D11 2.95660 0.00002 -0.00158 0.00222 0.00064 2.95724 D12 -0.19861 0.00005 0.00057 -0.00061 -0.00004 -0.19865 D13 0.00240 -0.00025 -0.01777 -0.00127 -0.01904 -0.01664 D14 -3.13753 -0.00052 -0.02370 -0.00098 -0.02468 3.12098 D15 -3.12193 -0.00026 -0.01992 -0.00017 -0.02009 3.14116 D16 0.02133 -0.00053 -0.02584 0.00011 -0.02573 -0.00440 D17 0.11972 0.00003 -0.00053 -0.00123 -0.00176 0.11796 D18 -3.03175 -0.00003 -0.00159 -0.00034 -0.00193 -3.03368 D19 -3.00862 0.00000 -0.00262 0.00153 -0.00109 -3.00970 D20 0.12310 -0.00006 -0.00368 0.00242 -0.00125 0.12185 D21 -0.03004 0.00046 0.02243 0.00235 0.02478 -0.00526 D22 3.11911 0.00032 0.02072 0.00165 0.02237 3.14148 D23 3.09749 0.00049 0.02465 -0.00057 0.02408 3.12158 D24 -0.03655 0.00034 0.02294 -0.00127 0.02167 -0.01487 D25 -0.00874 -0.00004 0.00236 -0.00082 0.00154 -0.00720 D26 3.13227 -0.00007 0.00056 0.00013 0.00069 3.13296 D27 -3.13998 0.00002 0.00350 -0.00176 0.00174 -3.13823 D28 0.00103 0.00000 0.00171 -0.00082 0.00089 0.00192 D29 -0.05184 0.00004 0.00029 0.00075 0.00104 -0.05080 D30 3.09228 -0.00003 -0.00146 0.00027 -0.00119 3.09109 D31 3.09031 0.00006 0.00200 -0.00015 0.00185 3.09217 D32 -0.04876 0.00000 0.00025 -0.00063 -0.00038 -0.04914 Item Value Threshold Converged? Maximum Force 0.001504 0.000450 NO RMS Force 0.000300 0.000300 YES Maximum Displacement 0.031798 0.001800 NO RMS Displacement 0.009368 0.001200 NO Predicted change in Energy=-4.482777D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.175052 -2.774244 -1.471439 2 6 0 2.168185 -1.954000 -0.755702 3 6 0 2.068537 -0.478856 -0.918510 4 6 0 1.134705 0.018784 -1.944001 5 6 0 0.303083 -0.803430 -2.612083 6 6 0 0.303278 -2.237762 -2.346850 7 1 0 1.188487 -3.843771 -1.262325 8 1 0 1.144697 1.092913 -2.128212 9 1 0 -0.392343 -0.434516 -3.364096 10 1 0 -0.424194 -2.845027 -2.882785 11 6 0 3.120630 -2.539675 -0.011525 12 1 0 3.202625 -3.608548 0.114218 13 1 0 3.885556 -1.993239 0.520104 14 6 0 2.772923 0.383795 -0.167698 15 1 0 3.457677 0.080075 0.609724 16 1 0 2.708487 1.455904 -0.277322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473565 0.000000 3 C 2.524451 1.487443 0.000000 4 C 2.833011 2.524285 1.473540 0.000000 5 C 2.438342 2.872032 2.467867 1.346835 0.000000 6 C 1.346904 2.467823 2.872289 2.438352 1.458649 7 H 1.089861 2.188083 3.495046 3.922615 3.442305 8 H 3.922649 3.494995 2.187994 1.089856 2.130390 9 H 3.393112 3.958391 3.469696 2.134017 1.088687 10 H 2.134126 3.469703 3.958642 3.393066 2.184109 11 C 2.443695 1.343118 2.485256 3.771482 4.209040 12 H 2.705813 2.136435 3.485348 4.655115 4.869163 13 H 3.452976 2.139763 2.768487 4.205619 4.905135 14 C 3.771756 2.485306 1.343148 2.443817 3.672142 15 H 4.205801 2.768509 2.139536 3.452748 4.594789 16 H 4.655265 3.485430 2.136341 2.705535 4.042482 6 7 8 9 10 6 C 0.000000 7 H 2.130506 0.000000 8 H 3.442264 5.012238 0.000000 9 H 2.184119 4.305751 2.494583 0.000000 10 H 1.088675 2.494819 4.305598 2.458300 0.000000 11 C 3.671834 2.645438 4.645468 5.292675 4.571996 12 H 4.042540 2.450909 5.600651 5.924268 4.766425 13 H 4.594772 3.725010 4.904102 5.984735 5.556900 14 C 4.209562 4.645531 2.645294 4.572254 5.293255 15 H 4.905500 4.904117 3.724515 5.556862 5.985212 16 H 4.869409 5.600641 2.450101 4.766236 5.924536 11 12 13 14 15 11 C 0.000000 12 H 1.079362 0.000000 13 H 1.079970 1.800101 0.000000 14 C 2.948215 4.025286 2.713174 0.000000 15 H 2.713419 3.730485 2.118901 1.079592 0.000000 16 H 4.025564 5.103543 3.730679 1.079623 1.800289 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.687992 -1.413069 -0.097071 2 6 0 -0.620686 -0.743798 0.007004 3 6 0 -0.621143 0.743569 -0.008016 4 6 0 0.687266 1.413382 0.095604 5 6 0 1.845576 0.726820 0.065362 6 6 0 1.846051 -0.726077 -0.064046 7 1 0 0.671016 -2.498570 -0.192967 8 1 0 0.669855 2.499113 0.188721 9 1 0 2.812391 1.222599 0.134000 10 1 0 2.813211 -1.221334 -0.131391 11 6 0 -1.744730 -1.469058 0.127370 12 1 0 -1.756781 -2.548289 0.139121 13 1 0 -2.729086 -1.035859 0.225935 14 6 0 -1.745830 1.468215 -0.126393 15 1 0 -2.729746 1.034731 -0.223957 16 1 0 -1.757832 2.547706 -0.138341 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2099645 2.3561874 1.3658538 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6865924015 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_xylylene_minopt_test1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000030 -0.000002 0.000586 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.873008479218E-01 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000133498 0.000060551 -0.000093727 2 6 -0.000046396 0.000007369 -0.000170975 3 6 -0.000123817 -0.000080094 -0.000057780 4 6 -0.000056047 -0.000025113 -0.000055031 5 6 0.000041503 0.000022446 0.000009005 6 6 0.000065132 -0.000039707 0.000119462 7 1 0.000062564 0.000020254 -0.000017498 8 1 0.000026638 -0.000004500 0.000026830 9 1 0.000002739 -0.000020372 0.000031088 10 1 0.000023532 0.000021783 0.000007761 11 6 0.000061697 0.000026084 0.000182288 12 1 0.000013423 -0.000085164 0.000000550 13 1 -0.000019013 -0.000027410 -0.000026980 14 6 -0.000055878 0.000158567 -0.000063667 15 1 0.000091970 -0.000010343 0.000093176 16 1 0.000045452 -0.000024351 0.000015496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000182288 RMS 0.000068314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000163858 RMS 0.000043480 Search for a local minimum. Step number 19 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 6 9 8 11 10 13 12 15 14 16 17 18 19 DE= -4.49D-05 DEPred=-4.48D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 6.60D-02 DXNew= 8.4090D-02 1.9810D-01 Trust test= 1.00D+00 RLast= 6.60D-02 DXMaxT set to 8.41D-02 ITU= 1 -1 1 0 -1 0 -1 0 -1 0 -1 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.01317 0.01550 0.01677 0.01751 0.01917 Eigenvalues --- 0.02153 0.02156 0.02163 0.02176 0.02223 Eigenvalues --- 0.02293 0.04360 0.04459 0.09435 0.12703 Eigenvalues --- 0.15408 0.15973 0.16000 0.16010 0.16170 Eigenvalues --- 0.16358 0.21538 0.21984 0.24087 0.24795 Eigenvalues --- 0.26166 0.31548 0.33600 0.33719 0.33723 Eigenvalues --- 0.33902 0.36112 0.37142 0.37149 0.40912 Eigenvalues --- 0.42285 0.44093 0.46262 0.48997 0.50754 Eigenvalues --- 0.74353 0.83519 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 RFO step: Lambda=-2.47896667D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.91922 0.01146 0.04188 0.02744 Iteration 1 RMS(Cart)= 0.00093274 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78463 -0.00004 0.00000 -0.00008 -0.00008 2.78456 R2 2.54528 -0.00015 -0.00005 -0.00021 -0.00026 2.54502 R3 2.05954 -0.00002 -0.00002 -0.00003 -0.00005 2.05949 R4 2.81086 0.00004 -0.00001 0.00004 0.00004 2.81090 R5 2.53813 0.00016 0.00011 -0.00001 0.00010 2.53822 R6 2.78459 -0.00003 0.00003 -0.00008 -0.00006 2.78453 R7 2.53818 0.00015 0.00005 0.00004 0.00009 2.53827 R8 2.54515 -0.00007 -0.00003 -0.00008 -0.00011 2.54504 R9 2.05953 -0.00001 -0.00003 0.00002 -0.00001 2.05952 R10 2.75645 -0.00002 0.00002 -0.00006 -0.00005 2.75640 R11 2.05732 -0.00003 -0.00001 -0.00008 -0.00009 2.05723 R12 2.05730 -0.00003 0.00001 -0.00010 -0.00010 2.05720 R13 2.03970 0.00009 0.00006 0.00014 0.00020 2.03990 R14 2.04085 -0.00004 -0.00011 0.00005 -0.00006 2.04079 R15 2.04013 0.00013 0.00001 0.00039 0.00040 2.04054 R16 2.04019 -0.00003 -0.00003 -0.00007 -0.00011 2.04009 A1 2.12963 0.00002 -0.00005 0.00014 0.00009 2.12972 A2 2.03169 -0.00005 -0.00005 -0.00024 -0.00029 2.03140 A3 2.12182 0.00003 0.00010 0.00010 0.00019 2.12202 A4 2.04173 -0.00002 0.00000 -0.00006 -0.00006 2.04167 A5 2.09939 -0.00002 -0.00003 -0.00006 -0.00009 2.09931 A6 2.14195 0.00005 0.00003 0.00013 0.00016 2.14211 A7 2.04155 -0.00001 0.00001 0.00002 0.00004 2.04159 A8 2.14199 0.00004 0.00004 0.00007 0.00011 2.14210 A9 2.09956 -0.00003 -0.00005 -0.00009 -0.00015 2.09942 A10 2.12981 -0.00002 -0.00005 0.00004 -0.00001 2.12980 A11 2.03159 -0.00003 -0.00007 -0.00014 -0.00020 2.03139 A12 2.12174 0.00005 0.00011 0.00010 0.00022 2.12195 A13 2.10601 0.00001 0.00001 -0.00004 -0.00002 2.10598 A14 2.12962 0.00001 0.00007 -0.00001 0.00005 2.12968 A15 2.04755 -0.00002 -0.00008 0.00005 -0.00003 2.04752 A16 2.10591 0.00002 0.00003 0.00001 0.00005 2.10595 A17 2.12972 -0.00001 0.00005 -0.00006 -0.00001 2.12971 A18 2.04755 -0.00002 -0.00008 0.00005 -0.00003 2.04752 A19 2.15344 -0.00001 -0.00009 0.00008 -0.00001 2.15343 A20 2.15841 0.00001 -0.00002 0.00013 0.00010 2.15851 A21 1.97132 0.00000 0.00011 -0.00020 -0.00009 1.97123 A22 2.15853 0.00001 -0.00008 0.00019 0.00011 2.15864 A23 2.15284 0.00003 0.00013 0.00004 0.00017 2.15301 A24 1.97180 -0.00004 -0.00005 -0.00022 -0.00028 1.97152 D1 0.12076 -0.00002 0.00042 -0.00143 -0.00101 0.11975 D2 -3.00553 -0.00004 0.00035 -0.00229 -0.00194 -3.00747 D3 -3.03080 -0.00002 0.00037 -0.00163 -0.00125 -3.03205 D4 0.12610 -0.00004 0.00031 -0.00249 -0.00218 0.12392 D5 -0.01008 0.00001 -0.00028 0.00095 0.00067 -0.00940 D6 3.13121 0.00000 -0.00023 0.00049 0.00026 3.13147 D7 -3.14120 0.00002 -0.00024 0.00117 0.00093 -3.14027 D8 0.00009 0.00001 -0.00019 0.00071 0.00052 0.00061 D9 -0.16865 0.00001 -0.00027 0.00085 0.00058 -0.16807 D10 2.95865 0.00002 -0.00010 0.00101 0.00091 2.95956 D11 2.95724 0.00003 -0.00021 0.00174 0.00153 2.95877 D12 -0.19865 0.00004 -0.00004 0.00190 0.00186 -0.19679 D13 -0.01664 0.00002 0.00010 0.00071 0.00082 -0.01583 D14 3.12098 0.00000 -0.00005 0.00042 0.00037 3.12135 D15 3.14116 0.00000 0.00004 -0.00020 -0.00016 3.14100 D16 -0.00440 -0.00002 -0.00012 -0.00049 -0.00061 -0.00501 D17 0.11796 0.00000 0.00000 0.00018 0.00017 0.11814 D18 -3.03368 0.00000 -0.00007 0.00008 0.00001 -3.03367 D19 -3.00970 -0.00001 -0.00017 0.00002 -0.00015 -3.00986 D20 0.12185 -0.00001 -0.00024 -0.00008 -0.00032 0.12153 D21 -0.00526 0.00000 -0.00024 0.00018 -0.00006 -0.00532 D22 3.14148 -0.00003 -0.00033 -0.00016 -0.00049 3.14099 D23 3.12158 0.00001 -0.00006 0.00035 0.00029 3.12187 D24 -0.01487 -0.00002 -0.00015 0.00001 -0.00014 -0.01502 D25 -0.00720 -0.00001 0.00015 -0.00070 -0.00055 -0.00775 D26 3.13296 -0.00001 0.00004 -0.00057 -0.00053 3.13243 D27 -3.13823 -0.00001 0.00023 -0.00060 -0.00037 -3.13860 D28 0.00192 -0.00001 0.00012 -0.00047 -0.00035 0.00158 D29 -0.05080 0.00000 -0.00001 0.00014 0.00012 -0.05067 D30 3.09109 0.00001 -0.00006 0.00058 0.00052 3.09160 D31 3.09217 0.00000 0.00009 0.00001 0.00010 3.09227 D32 -0.04914 0.00001 0.00005 0.00045 0.00050 -0.04864 Item Value Threshold Converged? Maximum Force 0.000164 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.003058 0.001800 NO RMS Displacement 0.000933 0.001200 YES Predicted change in Energy=-3.597131D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.175590 -2.774254 -1.472163 2 6 0 2.168359 -1.954023 -0.755990 3 6 0 2.068530 -0.478859 -0.918681 4 6 0 1.134446 0.018803 -1.943888 5 6 0 0.302631 -0.803357 -2.611677 6 6 0 0.303341 -2.237743 -2.346874 7 1 0 1.190105 -3.843906 -1.263913 8 1 0 1.144485 1.092970 -2.127851 9 1 0 -0.393327 -0.434440 -3.363132 10 1 0 -0.423968 -2.845036 -2.882892 11 6 0 3.119959 -2.539789 -0.010710 12 1 0 3.201846 -3.608783 0.114980 13 1 0 3.884471 -1.993529 0.521631 14 6 0 2.773250 0.383947 -0.168272 15 1 0 3.458606 0.080405 0.608986 16 1 0 2.709062 1.455998 -0.278056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473523 0.000000 3 C 2.524385 1.487462 0.000000 4 C 2.832911 2.524306 1.473510 0.000000 5 C 2.438234 2.872029 2.467780 1.346776 0.000000 6 C 1.346767 2.467731 2.872160 2.438264 1.458625 7 H 1.089833 2.187835 3.494905 3.922498 3.442241 8 H 3.922540 3.494923 2.187830 1.089853 2.130461 9 H 3.392932 3.958352 3.469590 2.133957 1.088641 10 H 2.133952 3.469550 3.958468 3.392928 2.184024 11 C 2.443642 1.343170 2.485426 3.771715 4.209224 12 H 2.705767 2.136566 3.485582 4.655369 4.869346 13 H 3.452938 2.139841 2.768819 4.206055 4.905478 14 C 3.771854 2.485440 1.343197 2.443731 3.672040 15 H 4.206236 2.768898 2.139825 3.452923 4.594985 16 H 4.655369 3.485546 2.136435 2.705539 4.042447 6 7 8 9 10 6 C 0.000000 7 H 2.130473 0.000000 8 H 3.442259 5.012108 0.000000 9 H 2.184039 4.305628 2.494748 0.000000 10 H 1.088623 2.494808 4.305581 2.458158 0.000000 11 C 3.671815 2.644915 4.645613 5.292863 4.571873 12 H 4.042500 2.450251 5.600849 5.924439 4.766243 13 H 4.594829 3.724469 4.904462 5.985122 5.556842 14 C 4.209515 4.645592 2.644908 4.572099 5.293175 15 H 4.905773 4.904494 3.724341 5.556992 5.985466 16 H 4.869417 5.600726 2.449781 4.766158 5.924521 11 12 13 14 15 11 C 0.000000 12 H 1.079468 0.000000 13 H 1.079938 1.800108 0.000000 14 C 2.948435 4.025645 2.713516 0.000000 15 H 2.713691 3.730962 2.119007 1.079806 0.000000 16 H 4.025746 5.103854 3.730995 1.079568 1.800255 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.687888 -1.413114 -0.096177 2 6 0 -0.620741 -0.743749 0.007321 3 6 0 -0.620991 0.743635 -0.007912 4 6 0 0.687481 1.413316 0.095333 5 6 0 1.845661 0.726664 0.064751 6 6 0 1.845898 -0.726268 -0.063987 7 1 0 0.670595 -2.498703 -0.190699 8 1 0 0.669979 2.499056 0.188294 9 1 0 2.812546 1.222311 0.132622 10 1 0 2.812946 -1.221653 -0.131153 11 6 0 -1.744962 -1.469060 0.126305 12 1 0 -1.756995 -2.548397 0.138031 13 1 0 -2.729421 -1.035991 0.224068 14 6 0 -1.745598 1.468578 -0.125782 15 1 0 -2.729915 1.035355 -0.222831 16 1 0 -1.757556 2.548017 -0.137445 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2098613 2.3563331 1.3657941 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6869555281 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_xylylene_minopt_test1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 0.000000 0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.873003105753E-01 A.U. after 9 cycles NFock= 8 Conv=0.95D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005902 -0.000017458 -0.000017480 2 6 -0.000027953 0.000032085 -0.000050050 3 6 -0.000012315 -0.000061498 -0.000018992 4 6 -0.000034135 0.000025764 -0.000006708 5 6 -0.000002396 0.000015777 -0.000009082 6 6 -0.000015976 -0.000005092 0.000011393 7 1 0.000029049 -0.000006687 -0.000011766 8 1 0.000009133 -0.000001189 0.000010725 9 1 -0.000006292 -0.000009576 0.000005144 10 1 -0.000005220 0.000004245 -0.000009173 11 6 0.000050519 0.000013390 0.000113789 12 1 -0.000001129 -0.000031693 -0.000002730 13 1 -0.000022110 -0.000014268 -0.000019340 14 6 0.000011933 0.000064563 -0.000024420 15 1 0.000011374 -0.000002471 0.000016057 16 1 0.000021420 -0.000005893 0.000012634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113789 RMS 0.000027803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000084423 RMS 0.000018298 Search for a local minimum. Step number 20 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 6 9 8 11 10 13 12 15 14 16 17 18 19 20 DE= -5.37D-07 DEPred=-3.60D-07 R= 1.49D+00 Trust test= 1.49D+00 RLast= 4.85D-03 DXMaxT set to 8.41D-02 ITU= 0 1 -1 1 0 -1 0 -1 0 -1 0 -1 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00525 0.01523 0.01704 0.01752 0.01879 Eigenvalues --- 0.02071 0.02156 0.02160 0.02170 0.02283 Eigenvalues --- 0.02336 0.04434 0.04478 0.09439 0.11876 Eigenvalues --- 0.15670 0.15996 0.16001 0.16037 0.16188 Eigenvalues --- 0.16705 0.21663 0.21990 0.24082 0.24807 Eigenvalues --- 0.26261 0.32522 0.33691 0.33722 0.33810 Eigenvalues --- 0.33975 0.36314 0.37132 0.37156 0.41036 Eigenvalues --- 0.42307 0.44740 0.46333 0.49547 0.59842 Eigenvalues --- 0.74485 0.81421 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.07550219D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.26777 -1.03995 -0.03857 -0.18237 -0.00688 Iteration 1 RMS(Cart)= 0.00302197 RMS(Int)= 0.00000275 Iteration 2 RMS(Cart)= 0.00000454 RMS(Int)= 0.00000068 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78456 0.00002 -0.00006 0.00004 -0.00002 2.78454 R2 2.54502 0.00002 -0.00015 0.00011 -0.00005 2.54497 R3 2.05949 0.00000 -0.00004 0.00006 0.00002 2.05950 R4 2.81090 0.00001 0.00007 -0.00001 0.00006 2.81096 R5 2.53822 0.00008 0.00007 0.00012 0.00018 2.53841 R6 2.78453 0.00002 -0.00005 0.00003 -0.00003 2.78450 R7 2.53827 0.00006 0.00006 0.00007 0.00013 2.53840 R8 2.54504 0.00001 -0.00008 0.00008 0.00000 2.54504 R9 2.05952 0.00000 0.00003 0.00000 0.00003 2.05955 R10 2.75640 0.00002 -0.00004 0.00003 0.00000 2.75640 R11 2.05723 0.00000 -0.00012 0.00002 -0.00009 2.05714 R12 2.05720 0.00001 -0.00014 0.00007 -0.00007 2.05713 R13 2.03990 0.00003 0.00024 0.00002 0.00026 2.04016 R14 2.04079 -0.00003 0.00005 -0.00013 -0.00008 2.04071 R15 2.04054 0.00002 0.00066 -0.00017 0.00050 2.04103 R16 2.04009 -0.00001 -0.00015 0.00004 -0.00011 2.03998 A1 2.12972 0.00000 0.00020 0.00001 0.00021 2.12993 A2 2.03140 -0.00001 -0.00043 0.00000 -0.00043 2.03097 A3 2.12202 0.00001 0.00023 -0.00001 0.00022 2.12223 A4 2.04167 0.00000 -0.00009 0.00011 0.00002 2.04170 A5 2.09931 0.00000 -0.00007 0.00000 -0.00007 2.09924 A6 2.14211 0.00000 0.00017 -0.00011 0.00007 2.14218 A7 2.04159 0.00001 0.00008 0.00013 0.00020 2.04179 A8 2.14210 0.00000 0.00009 -0.00010 -0.00001 2.14209 A9 2.09942 -0.00001 -0.00017 -0.00003 -0.00020 2.09922 A10 2.12980 -0.00001 0.00007 -0.00002 0.00005 2.12985 A11 2.03139 -0.00001 -0.00027 -0.00002 -0.00028 2.03111 A12 2.12195 0.00002 0.00019 0.00004 0.00023 2.12218 A13 2.10598 0.00000 -0.00007 0.00003 -0.00004 2.10595 A14 2.12968 0.00001 0.00002 0.00005 0.00007 2.12975 A15 2.04752 -0.00001 0.00005 -0.00008 -0.00004 2.04748 A16 2.10595 0.00000 0.00001 0.00002 0.00003 2.10599 A17 2.12971 0.00001 -0.00003 0.00004 0.00002 2.12973 A18 2.04752 -0.00001 0.00001 -0.00007 -0.00005 2.04747 A19 2.15343 -0.00001 0.00002 0.00002 0.00005 2.15348 A20 2.15851 0.00000 0.00017 -0.00005 0.00012 2.15863 A21 1.97123 0.00001 -0.00020 0.00003 -0.00017 1.97106 A22 2.15864 -0.00001 0.00038 -0.00029 0.00009 2.15873 A23 2.15301 0.00003 -0.00009 0.00040 0.00030 2.15331 A24 1.97152 -0.00002 -0.00028 -0.00010 -0.00039 1.97114 D1 0.11975 -0.00002 -0.00212 -0.00205 -0.00417 0.11558 D2 -3.00747 -0.00003 -0.00306 -0.00256 -0.00561 -3.01308 D3 -3.03205 -0.00002 -0.00230 -0.00177 -0.00407 -3.03612 D4 0.12392 -0.00003 -0.00323 -0.00228 -0.00551 0.11841 D5 -0.00940 0.00001 0.00124 0.00067 0.00191 -0.00750 D6 3.13147 0.00001 0.00081 0.00050 0.00131 3.13278 D7 -3.14027 0.00000 0.00143 0.00038 0.00181 -3.13846 D8 0.00061 0.00000 0.00100 0.00021 0.00121 0.00182 D9 -0.16807 0.00002 0.00149 0.00206 0.00356 -0.16451 D10 2.95956 0.00002 0.00127 0.00215 0.00342 2.96298 D11 2.95877 0.00003 0.00245 0.00259 0.00504 2.96381 D12 -0.19679 0.00003 0.00223 0.00267 0.00490 -0.19189 D13 -0.01583 0.00001 0.00082 0.00035 0.00117 -0.01466 D14 3.12135 0.00000 0.00036 0.00046 0.00081 3.12216 D15 3.14100 0.00000 -0.00017 -0.00019 -0.00036 3.14064 D16 -0.00501 -0.00001 -0.00063 -0.00009 -0.00072 -0.00573 D17 0.11814 -0.00001 -0.00004 -0.00084 -0.00088 0.11725 D18 -3.03367 -0.00001 -0.00005 -0.00063 -0.00068 -3.03435 D19 -3.00986 -0.00001 0.00017 -0.00092 -0.00075 -3.01060 D20 0.12153 -0.00001 0.00017 -0.00071 -0.00055 0.12098 D21 -0.00532 0.00000 0.00038 -0.00008 0.00031 -0.00501 D22 3.14099 -0.00001 -0.00030 0.00012 -0.00018 3.14081 D23 3.12187 0.00000 0.00015 0.00001 0.00017 3.12203 D24 -0.01502 -0.00001 -0.00053 0.00021 -0.00032 -0.01533 D25 -0.00775 -0.00001 -0.00090 -0.00058 -0.00148 -0.00922 D26 3.13243 0.00000 -0.00065 -0.00008 -0.00073 3.13170 D27 -3.13860 -0.00001 -0.00089 -0.00079 -0.00169 -3.14029 D28 0.00158 0.00000 -0.00064 -0.00030 -0.00094 0.00064 D29 -0.05067 0.00001 0.00032 0.00070 0.00102 -0.04965 D30 3.09160 0.00001 0.00073 0.00087 0.00159 3.09320 D31 3.09227 0.00000 0.00008 0.00023 0.00031 3.09258 D32 -0.04864 0.00000 0.00048 0.00040 0.00088 -0.04776 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.009471 0.001800 NO RMS Displacement 0.003022 0.001200 NO Predicted change in Energy=-5.477725D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.177462 -2.774529 -1.474571 2 6 0 2.168682 -1.954095 -0.756509 3 6 0 2.068912 -0.478918 -0.919417 4 6 0 1.133386 0.018962 -1.943182 5 6 0 0.300895 -0.803053 -2.610306 6 6 0 0.303588 -2.237798 -2.347484 7 1 0 1.194724 -3.844654 -1.268925 8 1 0 1.143268 1.093240 -2.126599 9 1 0 -0.396571 -0.433927 -3.360185 10 1 0 -0.423279 -2.845206 -2.883894 11 6 0 3.117971 -2.539728 -0.008008 12 1 0 3.199587 -3.608829 0.118135 13 1 0 3.880917 -1.993485 0.526511 14 6 0 2.774938 0.383967 -0.170205 15 1 0 3.461754 0.080476 0.606148 16 1 0 2.711153 1.455981 -0.280013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473514 0.000000 3 C 2.524423 1.487495 0.000000 4 C 2.832867 2.524478 1.473495 0.000000 5 C 2.438234 2.872297 2.467803 1.346775 0.000000 6 C 1.346742 2.467846 2.872178 2.438236 1.458622 7 H 1.089842 2.187551 3.494931 3.922489 3.442321 8 H 3.922493 3.494978 2.187643 1.089868 2.130608 9 H 3.392866 3.958606 3.469578 2.133957 1.088591 10 H 2.133907 3.469598 3.958473 3.392876 2.183957 11 C 2.443668 1.343268 2.485585 3.772317 4.209978 12 H 2.705874 2.136799 3.485869 4.656080 4.870234 13 H 3.452973 2.139962 2.769112 4.206929 4.906455 14 C 3.772188 2.485525 1.343265 2.443639 3.672056 15 H 4.206951 2.769178 2.140159 3.453139 4.595348 16 H 4.655791 3.485676 2.136619 2.705643 4.042627 6 7 8 9 10 6 C 0.000000 7 H 2.130586 0.000000 8 H 3.442335 5.012090 0.000000 9 H 2.183973 4.305653 2.495010 0.000000 10 H 1.088584 2.494986 4.305685 2.458014 0.000000 11 C 3.672201 2.644167 4.646110 5.293722 4.572143 12 H 4.042995 2.449290 5.601493 5.925458 4.766598 13 H 4.595304 3.723714 4.905260 5.986278 5.557193 14 C 4.209723 4.646020 2.644408 4.572022 5.293417 15 H 4.906358 4.905300 3.724107 5.557254 5.986108 16 H 4.869785 5.601270 2.449433 4.766251 5.924953 11 12 13 14 15 11 C 0.000000 12 H 1.079606 0.000000 13 H 1.079898 1.800089 0.000000 14 C 2.948215 4.025653 2.713094 0.000000 15 H 2.713088 3.730665 2.117393 1.080068 0.000000 16 H 4.025566 5.103860 3.730635 1.079509 1.800194 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.687628 -1.413451 -0.093116 2 6 0 -0.620949 -0.743618 0.007844 3 6 0 -0.620654 0.743801 -0.007246 4 6 0 0.688087 1.413230 0.093994 5 6 0 1.846100 0.726339 0.062544 6 6 0 1.845814 -0.726842 -0.063324 7 1 0 0.669786 -2.499366 -0.183805 8 1 0 0.670641 2.499033 0.186400 9 1 0 2.813165 1.221815 0.128258 10 1 0 2.812668 -1.222612 -0.129830 11 6 0 -1.745849 -1.468696 0.122861 12 1 0 -1.758292 -2.548171 0.134116 13 1 0 -2.730478 -1.035507 0.217897 14 6 0 -1.745215 1.469213 -0.123442 15 1 0 -2.730135 1.036348 -0.218875 16 1 0 -1.757128 2.548596 -0.134855 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2101173 2.3562274 1.3654891 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6839076878 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_xylylene_minopt_test1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000002 0.000152 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872995532614E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000054580 -0.000037389 0.000008597 2 6 0.000002428 0.000037789 0.000055059 3 6 0.000066984 -0.000039219 0.000045954 4 6 -0.000023338 0.000029602 0.000005143 5 6 0.000030099 0.000012540 0.000002014 6 6 -0.000013289 0.000007795 -0.000001051 7 1 -0.000023238 -0.000011554 -0.000011096 8 1 -0.000030637 -0.000006530 0.000008949 9 1 -0.000016874 0.000003705 -0.000012902 10 1 -0.000012852 -0.000012925 -0.000024787 11 6 0.000006979 -0.000013089 0.000010451 12 1 -0.000022966 0.000039689 -0.000014344 13 1 -0.000023900 0.000004117 -0.000010116 14 6 0.000094658 -0.000031592 0.000015347 15 1 -0.000079889 0.000008830 -0.000078519 16 1 -0.000008745 0.000008231 0.000001301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094658 RMS 0.000032070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109722 RMS 0.000022184 Search for a local minimum. Step number 21 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 6 9 8 11 10 13 12 15 14 16 17 18 19 20 21 DE= -7.57D-07 DEPred=-5.48D-07 R= 1.38D+00 Trust test= 1.38D+00 RLast= 1.40D-02 DXMaxT set to 8.41D-02 ITU= 0 0 1 -1 1 0 -1 0 -1 0 -1 0 -1 0 -1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00263 0.01527 0.01711 0.01749 0.01879 Eigenvalues --- 0.02154 0.02157 0.02173 0.02210 0.02285 Eigenvalues --- 0.02521 0.04433 0.04471 0.09684 0.12164 Eigenvalues --- 0.15622 0.16000 0.16003 0.16043 0.16207 Eigenvalues --- 0.17437 0.21723 0.21989 0.24102 0.24850 Eigenvalues --- 0.26143 0.32951 0.33719 0.33722 0.33982 Eigenvalues --- 0.34251 0.36418 0.37149 0.37251 0.41736 Eigenvalues --- 0.42313 0.45383 0.46317 0.50520 0.61570 Eigenvalues --- 0.74781 0.85175 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-8.76012715D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.79338 -1.17241 0.34551 0.00704 0.02649 Iteration 1 RMS(Cart)= 0.00362172 RMS(Int)= 0.00000339 Iteration 2 RMS(Cart)= 0.00000572 RMS(Int)= 0.00000099 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78454 0.00003 0.00001 -0.00001 0.00000 2.78454 R2 2.54497 0.00004 0.00003 -0.00012 -0.00008 2.54489 R3 2.05950 0.00001 0.00003 0.00000 0.00003 2.05953 R4 2.81096 -0.00003 0.00003 0.00000 0.00003 2.81099 R5 2.53841 -0.00005 0.00011 -0.00003 0.00008 2.53849 R6 2.78450 0.00003 -0.00001 0.00001 0.00000 2.78451 R7 2.53840 -0.00004 0.00007 0.00001 0.00008 2.53849 R8 2.54504 0.00000 0.00003 -0.00012 -0.00009 2.54495 R9 2.05955 -0.00001 0.00002 -0.00002 0.00000 2.05955 R10 2.75640 0.00002 0.00001 -0.00004 -0.00003 2.75636 R11 2.05714 0.00002 -0.00004 0.00002 -0.00002 2.05712 R12 2.05713 0.00003 -0.00002 0.00001 -0.00001 2.05712 R13 2.04016 -0.00004 0.00013 -0.00008 0.00004 2.04020 R14 2.04071 -0.00002 -0.00005 0.00002 -0.00004 2.04068 R15 2.04103 -0.00011 0.00021 -0.00014 0.00007 2.04110 R16 2.03998 0.00001 -0.00004 0.00002 -0.00003 2.03995 A1 2.12993 -0.00002 0.00012 0.00007 0.00019 2.13012 A2 2.03097 0.00004 -0.00022 0.00008 -0.00013 2.03084 A3 2.12223 -0.00002 0.00009 -0.00015 -0.00006 2.12218 A4 2.04170 0.00002 0.00004 0.00008 0.00012 2.04181 A5 2.09924 0.00000 -0.00003 -0.00006 -0.00009 2.09914 A6 2.14218 -0.00001 0.00000 -0.00001 -0.00001 2.14216 A7 2.04179 0.00000 0.00014 0.00007 0.00020 2.04199 A8 2.14209 0.00000 -0.00004 0.00002 -0.00001 2.14208 A9 2.09922 0.00000 -0.00010 -0.00009 -0.00019 2.09903 A10 2.12985 0.00000 0.00004 0.00006 0.00009 2.12994 A11 2.03111 0.00002 -0.00014 0.00005 -0.00009 2.03102 A12 2.12218 -0.00002 0.00011 -0.00011 0.00000 2.12218 A13 2.10595 0.00001 -0.00001 0.00003 0.00001 2.10596 A14 2.12975 0.00000 0.00004 -0.00002 0.00002 2.12977 A15 2.04748 -0.00001 -0.00002 -0.00001 -0.00003 2.04745 A16 2.10599 0.00000 0.00001 0.00002 0.00003 2.10602 A17 2.12973 0.00001 0.00002 -0.00002 0.00000 2.12973 A18 2.04747 0.00000 -0.00003 0.00000 -0.00003 2.04744 A19 2.15348 -0.00002 0.00004 -0.00009 -0.00005 2.15343 A20 2.15863 -0.00001 0.00005 -0.00003 0.00002 2.15866 A21 1.97106 0.00003 -0.00010 0.00012 0.00002 1.97109 A22 2.15873 -0.00003 -0.00001 0.00005 0.00004 2.15877 A23 2.15331 0.00001 0.00022 -0.00023 -0.00001 2.15330 A24 1.97114 0.00002 -0.00021 0.00018 -0.00003 1.97111 D1 0.11558 -0.00001 -0.00281 -0.00187 -0.00469 0.11089 D2 -3.01308 -0.00001 -0.00364 -0.00200 -0.00564 -3.01872 D3 -3.03612 -0.00001 -0.00266 -0.00174 -0.00440 -3.04052 D4 0.11841 0.00000 -0.00349 -0.00187 -0.00536 0.11305 D5 -0.00750 0.00000 0.00121 0.00038 0.00160 -0.00590 D6 3.13278 0.00000 0.00088 0.00025 0.00113 3.13391 D7 -3.13846 -0.00001 0.00106 0.00024 0.00130 -3.13716 D8 0.00182 -0.00001 0.00072 0.00011 0.00083 0.00265 D9 -0.16451 0.00003 0.00250 0.00237 0.00487 -0.15964 D10 2.96298 0.00003 0.00236 0.00234 0.00470 2.96768 D11 2.96381 0.00002 0.00335 0.00250 0.00585 2.96965 D12 -0.19189 0.00002 0.00321 0.00247 0.00568 -0.18621 D13 -0.01466 -0.00001 0.00068 -0.00005 0.00062 -0.01403 D14 3.12216 0.00000 0.00056 0.00012 0.00068 3.12284 D15 3.14064 0.00000 -0.00020 -0.00019 -0.00039 3.14025 D16 -0.00573 0.00001 -0.00032 -0.00001 -0.00033 -0.00606 D17 0.11725 -0.00003 -0.00072 -0.00154 -0.00227 0.11499 D18 -3.03435 -0.00002 -0.00053 -0.00141 -0.00194 -3.03629 D19 -3.01060 -0.00002 -0.00058 -0.00152 -0.00210 -3.01270 D20 0.12098 -0.00002 -0.00039 -0.00139 -0.00178 0.11921 D21 -0.00501 0.00000 0.00017 0.00019 0.00036 -0.00465 D22 3.14081 0.00001 -0.00003 0.00022 0.00019 3.14100 D23 3.12203 -0.00001 0.00002 0.00016 0.00019 3.12222 D24 -0.01533 0.00001 -0.00017 0.00019 0.00002 -0.01531 D25 -0.00922 0.00001 -0.00094 0.00004 -0.00090 -0.01012 D26 3.13170 0.00001 -0.00039 -0.00001 -0.00040 3.13130 D27 -3.14029 0.00000 -0.00115 -0.00010 -0.00124 -3.14153 D28 0.00064 0.00000 -0.00059 -0.00015 -0.00074 -0.00011 D29 -0.04965 0.00001 0.00074 0.00059 0.00133 -0.04832 D30 3.09320 0.00001 0.00106 0.00072 0.00178 3.09498 D31 3.09258 0.00001 0.00021 0.00064 0.00086 3.09344 D32 -0.04776 0.00001 0.00053 0.00077 0.00130 -0.04646 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.010561 0.001800 NO RMS Displacement 0.003622 0.001200 NO Predicted change in Energy=-3.522867D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.179560 -2.774872 -1.477202 2 6 0 2.168814 -1.954161 -0.756752 3 6 0 2.069377 -0.478989 -0.920077 4 6 0 1.131847 0.019173 -1.941872 5 6 0 0.299133 -0.802745 -2.608743 6 6 0 0.304263 -2.237934 -2.348492 7 1 0 1.199371 -3.845516 -1.274436 8 1 0 1.140717 1.093643 -2.124221 9 1 0 -0.400029 -0.433309 -3.356873 10 1 0 -0.421760 -2.845551 -2.885801 11 6 0 3.115583 -2.539606 -0.004848 12 1 0 3.196692 -3.608699 0.121889 13 1 0 3.876712 -1.993247 0.532099 14 6 0 2.777396 0.383901 -0.172674 15 1 0 3.465965 0.080429 0.602184 16 1 0 2.713745 1.455887 -0.282681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473513 0.000000 3 C 2.524528 1.487512 0.000000 4 C 2.832823 2.524650 1.473497 0.000000 5 C 2.438201 2.872514 2.467828 1.346729 0.000000 6 C 1.346697 2.467937 2.872261 2.438190 1.458604 7 H 1.089856 2.187474 3.495137 3.922481 3.442276 8 H 3.922442 3.495148 2.187589 1.089869 2.130566 9 H 3.392813 3.958860 3.469586 2.133919 1.088581 10 H 2.133863 3.469654 3.958592 3.392837 2.183920 11 C 2.443637 1.343309 2.485625 3.772880 4.210623 12 H 2.705768 2.136829 3.485916 4.656624 4.870891 13 H 3.452950 2.139996 2.769161 4.207690 4.907266 14 C 3.772628 2.485568 1.343310 2.443547 3.672104 15 H 4.207641 2.769271 2.140253 3.453126 4.595528 16 H 4.656172 3.485702 2.136640 2.705451 4.042566 6 7 8 9 10 6 C 0.000000 7 H 2.130525 0.000000 8 H 3.442290 5.012073 0.000000 9 H 2.183926 4.305553 2.494977 0.000000 10 H 1.088581 2.494894 4.305646 2.457904 0.000000 11 C 3.672491 2.643695 4.646756 5.294533 4.572340 12 H 4.043257 2.448488 5.602148 5.926321 4.766738 13 H 4.595658 3.723255 4.906180 5.987322 5.557457 14 C 4.210058 4.646720 2.644048 4.571978 5.293866 15 H 4.906899 4.906342 3.723797 5.557334 5.986803 16 H 4.870061 5.601945 2.448858 4.766058 5.925369 11 12 13 14 15 11 C 0.000000 12 H 1.079629 0.000000 13 H 1.079879 1.800106 0.000000 14 C 2.947783 4.025348 2.712201 0.000000 15 H 2.712165 3.729994 2.115126 1.080105 0.000000 16 H 4.025250 5.103621 3.729999 1.079495 1.800196 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.687583 -1.413742 -0.089698 2 6 0 -0.621056 -0.743558 0.008063 3 6 0 -0.620467 0.743882 -0.006591 4 6 0 0.688517 1.413258 0.091848 5 6 0 1.846395 0.726241 0.060152 6 6 0 1.845831 -0.727234 -0.062064 7 1 0 0.669657 -2.499991 -0.176453 8 1 0 0.671269 2.499196 0.182704 9 1 0 2.813591 1.221756 0.123431 10 1 0 2.812602 -1.223331 -0.127254 11 6 0 -1.746522 -1.468491 0.118859 12 1 0 -1.759179 -2.547995 0.129404 13 1 0 -2.731372 -1.035184 0.210804 14 6 0 -1.745159 1.469582 -0.120206 15 1 0 -2.730449 1.036973 -0.213373 16 1 0 -1.756845 2.548955 -0.131450 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2105889 2.3561845 1.3651734 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6828930962 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_xylylene_minopt_test1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 0.000002 0.000087 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872989240686E-01 A.U. after 10 cycles NFock= 9 Conv=0.69D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000097397 -0.000061360 0.000053522 2 6 0.000009875 0.000049257 0.000073028 3 6 0.000080156 -0.000029791 0.000080768 4 6 0.000023591 0.000053696 0.000030917 5 6 0.000005202 -0.000016986 -0.000022371 6 6 -0.000035689 0.000024140 -0.000041653 7 1 -0.000042526 -0.000011564 0.000003310 8 1 -0.000046839 0.000000502 0.000018587 9 1 -0.000019623 0.000008279 -0.000021266 10 1 -0.000011729 -0.000018209 -0.000032257 11 6 -0.000012173 -0.000023400 -0.000029961 12 1 -0.000020381 0.000052108 -0.000016497 13 1 -0.000020468 0.000008142 -0.000002439 14 6 0.000094687 -0.000058775 -0.000002105 15 1 -0.000091206 0.000010329 -0.000093833 16 1 -0.000010274 0.000013633 0.000002249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097397 RMS 0.000043050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000128361 RMS 0.000030074 Search for a local minimum. Step number 22 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 6 9 8 11 10 13 12 15 14 16 17 18 19 20 21 22 DE= -6.29D-07 DEPred=-3.52D-07 R= 1.79D+00 Trust test= 1.79D+00 RLast= 1.58D-02 DXMaxT set to 8.41D-02 ITU= 0 0 0 1 -1 1 0 -1 0 -1 0 -1 0 -1 0 -1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00110 0.01529 0.01726 0.01747 0.01900 Eigenvalues --- 0.02156 0.02160 0.02171 0.02271 0.02301 Eigenvalues --- 0.02990 0.04421 0.04482 0.09559 0.12386 Eigenvalues --- 0.15676 0.16000 0.16003 0.16043 0.16207 Eigenvalues --- 0.17402 0.21720 0.21988 0.24188 0.24851 Eigenvalues --- 0.26197 0.33197 0.33720 0.33733 0.33980 Eigenvalues --- 0.34360 0.36280 0.37151 0.37237 0.41407 Eigenvalues --- 0.42350 0.45081 0.46406 0.50227 0.64245 Eigenvalues --- 0.74927 0.89387 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-1.34135961D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.40852 -1.29619 -0.28388 0.17035 0.00119 Iteration 1 RMS(Cart)= 0.00749770 RMS(Int)= 0.00001374 Iteration 2 RMS(Cart)= 0.00002322 RMS(Int)= 0.00000406 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000406 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78454 0.00003 0.00001 -0.00004 -0.00003 2.78451 R2 2.54489 0.00009 -0.00008 0.00006 -0.00001 2.54487 R3 2.05953 0.00001 0.00005 0.00001 0.00005 2.05958 R4 2.81099 -0.00004 0.00005 -0.00001 0.00003 2.81102 R5 2.53849 -0.00008 0.00011 0.00000 0.00011 2.53860 R6 2.78451 0.00003 0.00001 0.00000 0.00001 2.78451 R7 2.53849 -0.00008 0.00012 0.00002 0.00014 2.53863 R8 2.54495 0.00005 -0.00010 0.00011 0.00001 2.54496 R9 2.05955 0.00000 0.00001 0.00001 0.00002 2.05958 R10 2.75636 0.00002 -0.00004 -0.00002 -0.00006 2.75630 R11 2.05712 0.00003 -0.00002 0.00003 0.00001 2.05713 R12 2.05712 0.00003 0.00000 0.00002 0.00002 2.05714 R13 2.04020 -0.00006 0.00006 -0.00001 0.00005 2.04025 R14 2.04068 -0.00001 -0.00005 -0.00002 -0.00006 2.04061 R15 2.04110 -0.00013 0.00008 -0.00003 0.00006 2.04116 R16 2.03995 0.00001 -0.00003 -0.00001 -0.00004 2.03991 A1 2.13012 -0.00002 0.00028 0.00006 0.00033 2.13045 A2 2.03084 0.00004 -0.00018 -0.00001 -0.00018 2.03066 A3 2.12218 -0.00002 -0.00009 -0.00005 -0.00014 2.12204 A4 2.04181 0.00003 0.00018 0.00013 0.00029 2.04211 A5 2.09914 -0.00002 -0.00012 -0.00019 -0.00031 2.09884 A6 2.14216 -0.00001 -0.00004 0.00006 0.00003 2.14219 A7 2.04199 0.00001 0.00030 0.00011 0.00039 2.04238 A8 2.14208 0.00000 -0.00004 0.00007 0.00004 2.14211 A9 2.09903 -0.00001 -0.00026 -0.00017 -0.00043 2.09861 A10 2.12994 0.00000 0.00014 0.00006 0.00020 2.13014 A11 2.03102 0.00002 -0.00012 -0.00004 -0.00015 2.03087 A12 2.12218 -0.00002 -0.00002 -0.00002 -0.00004 2.12214 A13 2.10596 0.00000 0.00002 0.00000 0.00002 2.10598 A14 2.12977 0.00000 0.00003 0.00002 0.00005 2.12982 A15 2.04745 0.00000 -0.00005 -0.00002 -0.00007 2.04738 A16 2.10602 -0.00001 0.00004 0.00001 0.00004 2.10606 A17 2.12973 0.00001 0.00000 0.00001 0.00001 2.12974 A18 2.04744 0.00000 -0.00004 -0.00001 -0.00005 2.04739 A19 2.15343 -0.00002 -0.00005 -0.00003 -0.00008 2.15335 A20 2.15866 -0.00001 0.00003 0.00002 0.00005 2.15870 A21 1.97109 0.00002 0.00003 0.00001 0.00004 1.97112 A22 2.15877 -0.00003 0.00005 -0.00004 0.00000 2.15877 A23 2.15330 0.00001 -0.00001 0.00009 0.00007 2.15337 A24 1.97111 0.00002 -0.00004 -0.00004 -0.00008 1.97103 D1 0.11089 0.00000 -0.00690 -0.00179 -0.00869 0.10220 D2 -3.01872 0.00001 -0.00824 -0.00219 -0.01044 -3.02916 D3 -3.04052 0.00000 -0.00645 -0.00175 -0.00820 -3.04872 D4 0.11305 0.00001 -0.00779 -0.00216 -0.00995 0.10310 D5 -0.00590 -0.00002 0.00235 -0.00014 0.00221 -0.00369 D6 3.13391 -0.00001 0.00169 -0.00011 0.00159 3.13550 D7 -3.13716 -0.00002 0.00188 -0.00017 0.00170 -3.13546 D8 0.00265 -0.00001 0.00122 -0.00014 0.00108 0.00373 D9 -0.15964 0.00003 0.00716 0.00284 0.01000 -0.14965 D10 2.96768 0.00003 0.00685 0.00346 0.01031 2.97798 D11 2.96965 0.00002 0.00854 0.00325 0.01179 2.98144 D12 -0.18621 0.00002 0.00823 0.00387 0.01210 -0.17411 D13 -0.01403 -0.00001 0.00089 0.00043 0.00132 -0.01271 D14 3.12284 0.00000 0.00102 0.00050 0.00152 3.12436 D15 3.14025 0.00000 -0.00053 0.00000 -0.00053 3.13972 D16 -0.00606 0.00001 -0.00041 0.00007 -0.00034 -0.00640 D17 0.11499 -0.00003 -0.00332 -0.00217 -0.00549 0.10950 D18 -3.03629 -0.00003 -0.00281 -0.00211 -0.00492 -3.04121 D19 -3.01270 -0.00004 -0.00302 -0.00278 -0.00579 -3.01850 D20 0.11921 -0.00003 -0.00251 -0.00272 -0.00523 0.11398 D21 -0.00465 -0.00001 0.00052 -0.00007 0.00045 -0.00421 D22 3.14100 0.00001 0.00031 -0.00009 0.00021 3.14122 D23 3.12222 0.00000 0.00020 0.00057 0.00077 3.12299 D24 -0.01531 0.00001 -0.00001 0.00055 0.00054 -0.01477 D25 -0.01012 0.00002 -0.00134 0.00025 -0.00109 -0.01121 D26 3.13130 0.00001 -0.00056 0.00015 -0.00041 3.13089 D27 -3.14153 0.00001 -0.00188 0.00019 -0.00168 3.13997 D28 -0.00011 0.00001 -0.00109 0.00009 -0.00100 -0.00111 D29 -0.04832 0.00001 0.00197 0.00098 0.00294 -0.04537 D30 3.09498 0.00000 0.00260 0.00094 0.00354 3.09852 D31 3.09344 0.00001 0.00122 0.00107 0.00229 3.09573 D32 -0.04646 0.00001 0.00185 0.00104 0.00289 -0.04357 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.021597 0.001800 NO RMS Displacement 0.007498 0.001200 NO Predicted change in Energy=-6.650104D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.183648 -2.775552 -1.482227 2 6 0 2.168856 -1.954230 -0.756977 3 6 0 2.070071 -0.479086 -0.921080 4 6 0 1.128341 0.019670 -1.938720 5 6 0 0.295723 -0.802215 -2.605759 6 6 0 0.305988 -2.238321 -2.350944 7 1 0 1.208193 -3.847127 -1.284816 8 1 0 1.134446 1.094653 -2.118206 9 1 0 -0.406732 -0.432180 -3.350506 10 1 0 -0.417898 -2.846453 -2.890571 11 6 0 3.110586 -2.539386 0.001557 12 1 0 3.190776 -3.608462 0.129226 13 1 0 3.867972 -1.992851 0.543528 14 6 0 2.782727 0.383824 -0.177986 15 1 0 3.475210 0.080354 0.593417 16 1 0 2.719479 1.455766 -0.288439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473497 0.000000 3 C 2.524755 1.487527 0.000000 4 C 2.832792 2.524969 1.473501 0.000000 5 C 2.438194 2.872936 2.467969 1.346733 0.000000 6 C 1.346689 2.468140 2.872527 2.438179 1.458573 7 H 1.089884 2.187361 3.495546 3.922511 3.442235 8 H 3.922419 3.495516 2.187501 1.089881 2.130557 9 H 3.392810 3.959378 3.469707 2.133954 1.088585 10 H 2.133871 3.469810 3.958954 3.392866 2.183869 11 C 2.443457 1.343368 2.485712 3.773955 4.211806 12 H 2.705381 2.136858 3.485989 4.657616 4.872012 13 H 3.452811 2.140047 2.769297 4.209201 4.908827 14 C 3.773560 2.485672 1.343384 2.443314 3.672323 15 H 4.209009 2.769414 2.140348 3.452998 4.595954 16 H 4.657033 3.485798 2.136730 2.705091 4.042653 6 7 8 9 10 6 C 0.000000 7 H 2.130460 0.000000 8 H 3.442270 5.012102 0.000000 9 H 2.183858 4.305452 2.494997 0.000000 10 H 1.088592 2.494788 4.305652 2.457718 0.000000 11 C 3.672965 2.642734 4.648092 5.296052 4.572624 12 H 4.043579 2.446858 5.603458 5.927847 4.766798 13 H 4.596298 3.722312 4.908123 5.989348 5.557909 14 C 4.210894 4.648137 2.643210 4.572023 5.294979 15 H 4.908104 4.908384 3.723020 5.557580 5.988377 16 H 4.870846 5.603341 2.447607 4.765899 5.926493 11 12 13 14 15 11 C 0.000000 12 H 1.079655 0.000000 13 H 1.079846 1.800122 0.000000 14 C 2.947012 4.024827 2.710521 0.000000 15 H 2.710403 3.728772 2.110670 1.080134 0.000000 16 H 4.024711 5.103232 3.728829 1.079472 1.800156 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.687655 -1.414221 -0.083068 2 6 0 -0.621157 -0.743497 0.008229 3 6 0 -0.620252 0.743965 -0.005613 4 6 0 0.689104 1.413467 0.086892 5 6 0 1.846895 0.726278 0.055546 6 6 0 1.846018 -0.727793 -0.058960 7 1 0 0.669725 -2.501060 -0.162494 8 1 0 0.672120 2.499760 0.173600 9 1 0 2.814279 1.222019 0.114074 10 1 0 2.812734 -1.224445 -0.120851 11 6 0 -1.747500 -1.468394 0.110758 12 1 0 -1.760302 -2.547933 0.120142 13 1 0 -2.732884 -1.035081 0.196350 14 6 0 -1.745353 1.470103 -0.113094 15 1 0 -2.731300 1.037834 -0.201076 16 1 0 -1.756833 2.549460 -0.123885 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2114089 2.3561106 1.3645239 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6799262677 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_xylylene_minopt_test1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 0.000002 0.000092 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872979554000E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000113083 -0.000069938 0.000053482 2 6 -0.000003159 0.000067431 0.000111056 3 6 0.000107141 -0.000003793 0.000097825 4 6 0.000028253 0.000031856 0.000034854 5 6 0.000017864 -0.000020748 -0.000018398 6 6 -0.000028080 0.000035768 -0.000059583 7 1 -0.000071457 -0.000007279 0.000022539 8 1 -0.000070436 0.000002948 0.000027583 9 1 -0.000011958 0.000015086 -0.000023827 10 1 -0.000003592 -0.000021975 -0.000032929 11 6 -0.000028112 -0.000036497 -0.000081066 12 1 -0.000014740 0.000065313 -0.000017203 13 1 -0.000009748 0.000015986 0.000008655 14 6 0.000086758 -0.000103532 -0.000017131 15 1 -0.000096361 0.000010382 -0.000103674 16 1 -0.000015455 0.000018993 -0.000002185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113083 RMS 0.000053097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000138736 RMS 0.000036760 Search for a local minimum. Step number 23 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 6 9 8 11 10 13 12 15 14 16 17 18 19 20 21 22 23 DE= -9.69D-07 DEPred=-6.65D-07 R= 1.46D+00 Trust test= 1.46D+00 RLast= 3.19D-02 DXMaxT set to 8.41D-02 ITU= 0 0 0 0 1 -1 1 0 -1 0 -1 0 -1 0 -1 0 -1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00064 0.01523 0.01732 0.01752 0.01875 Eigenvalues --- 0.02155 0.02160 0.02173 0.02272 0.02287 Eigenvalues --- 0.03068 0.04433 0.04490 0.09640 0.13093 Eigenvalues --- 0.15674 0.15996 0.16001 0.16042 0.16220 Eigenvalues --- 0.17086 0.21699 0.21988 0.24330 0.24833 Eigenvalues --- 0.26083 0.33169 0.33714 0.33734 0.33839 Eigenvalues --- 0.34001 0.36214 0.37149 0.37214 0.41320 Eigenvalues --- 0.42344 0.44921 0.46416 0.50148 0.63057 Eigenvalues --- 0.74973 0.91167 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-1.91128711D-07. DidBck=F Rises=F RFO-DIIS coefs: 3.24346 -3.25616 -0.11124 1.63980 -0.51585 Iteration 1 RMS(Cart)= 0.01312503 RMS(Int)= 0.00003906 Iteration 2 RMS(Cart)= 0.00006802 RMS(Int)= 0.00000824 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000824 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78451 0.00003 -0.00009 0.00005 -0.00004 2.78447 R2 2.54487 0.00008 -0.00003 -0.00004 -0.00006 2.54481 R3 2.05958 0.00001 0.00005 0.00000 0.00005 2.05963 R4 2.81102 -0.00006 -0.00002 -0.00009 -0.00012 2.81090 R5 2.53860 -0.00011 0.00002 0.00016 0.00018 2.53878 R6 2.78451 0.00002 0.00001 0.00003 0.00004 2.78455 R7 2.53863 -0.00013 0.00013 0.00002 0.00015 2.53878 R8 2.54496 0.00003 0.00005 -0.00016 -0.00011 2.54485 R9 2.05958 0.00000 0.00001 -0.00001 0.00000 2.05957 R10 2.75630 0.00001 -0.00011 -0.00003 -0.00014 2.75617 R11 2.05713 0.00003 0.00010 -0.00006 0.00004 2.05716 R12 2.05714 0.00003 0.00008 -0.00003 0.00006 2.05720 R13 2.04025 -0.00007 -0.00013 0.00013 0.00001 2.04026 R14 2.04061 0.00001 -0.00005 -0.00007 -0.00012 2.04049 R15 2.04116 -0.00014 -0.00029 0.00022 -0.00008 2.04108 R16 2.03991 0.00002 0.00000 -0.00007 -0.00006 2.03984 A1 2.13045 -0.00003 0.00035 0.00004 0.00037 2.13082 A2 2.03066 0.00006 0.00006 -0.00011 -0.00005 2.03061 A3 2.12204 -0.00003 -0.00040 0.00008 -0.00032 2.12172 A4 2.04211 0.00003 0.00048 0.00014 0.00059 2.04270 A5 2.09884 -0.00002 -0.00057 -0.00010 -0.00065 2.09818 A6 2.14219 -0.00002 0.00010 -0.00004 0.00007 2.14227 A7 2.04238 0.00000 0.00047 0.00017 0.00061 2.04299 A8 2.14211 0.00000 0.00017 -0.00005 0.00013 2.14224 A9 2.09861 0.00000 -0.00062 -0.00012 -0.00072 2.09788 A10 2.13014 0.00000 0.00028 0.00010 0.00036 2.13050 A11 2.03087 0.00003 -0.00004 -0.00010 -0.00014 2.03073 A12 2.12214 -0.00003 -0.00023 0.00000 -0.00022 2.12192 A13 2.10598 0.00000 0.00006 0.00003 0.00008 2.10606 A14 2.12982 -0.00001 0.00003 -0.00002 0.00001 2.12983 A15 2.04738 0.00001 -0.00009 -0.00001 -0.00009 2.04729 A16 2.10606 -0.00001 0.00004 0.00005 0.00009 2.10614 A17 2.12974 0.00000 0.00000 -0.00001 0.00000 2.12973 A18 2.04739 0.00001 -0.00004 -0.00004 -0.00008 2.04731 A19 2.15335 -0.00001 -0.00020 -0.00001 -0.00021 2.15314 A20 2.15870 -0.00001 0.00000 0.00001 0.00001 2.15871 A21 1.97112 0.00002 0.00020 0.00000 0.00020 1.97133 A22 2.15877 -0.00003 -0.00007 -0.00006 -0.00013 2.15864 A23 2.15337 0.00001 -0.00007 0.00029 0.00022 2.15359 A24 1.97103 0.00003 0.00015 -0.00023 -0.00009 1.97095 D1 0.10220 0.00001 -0.01058 -0.00253 -0.01311 0.08910 D2 -3.02916 0.00003 -0.01239 -0.00222 -0.01461 -3.04377 D3 -3.04872 0.00002 -0.01002 -0.00200 -0.01202 -3.06074 D4 0.10310 0.00004 -0.01183 -0.00169 -0.01352 0.08958 D5 -0.00369 -0.00003 0.00155 -0.00037 0.00119 -0.00250 D6 3.13550 -0.00002 0.00108 0.00007 0.00115 3.13665 D7 -3.13546 -0.00004 0.00096 -0.00092 0.00004 -3.13542 D8 0.00373 -0.00002 0.00049 -0.00048 0.00001 0.00373 D9 -0.14965 0.00003 0.01380 0.00428 0.01808 -0.13157 D10 2.97798 0.00003 0.01499 0.00432 0.01931 2.99730 D11 2.98144 0.00001 0.01565 0.00396 0.01962 3.00106 D12 -0.17411 0.00001 0.01684 0.00401 0.02085 -0.15326 D13 -0.01271 -0.00001 0.00145 0.00022 0.00166 -0.01105 D14 3.12436 0.00000 0.00199 0.00011 0.00210 3.12646 D15 3.13972 0.00001 -0.00047 0.00054 0.00007 3.13979 D16 -0.00640 0.00002 0.00007 0.00044 0.00051 -0.00590 D17 0.10950 -0.00005 -0.00894 -0.00346 -0.01240 0.09711 D18 -3.04121 -0.00004 -0.00831 -0.00303 -0.01134 -3.05254 D19 -3.01850 -0.00005 -0.01010 -0.00350 -0.01360 -3.03210 D20 0.11398 -0.00004 -0.00948 -0.00307 -0.01254 0.10144 D21 -0.00421 0.00000 0.00026 0.00027 0.00054 -0.00367 D22 3.14122 0.00001 0.00024 -0.00027 -0.00004 3.14118 D23 3.12299 0.00000 0.00150 0.00032 0.00182 3.12481 D24 -0.01477 0.00001 0.00147 -0.00023 0.00124 -0.01353 D25 -0.01121 0.00003 -0.00015 0.00060 0.00045 -0.01077 D26 3.13089 0.00002 0.00005 0.00068 0.00073 3.13162 D27 3.13997 0.00002 -0.00081 0.00015 -0.00067 3.13930 D28 -0.00111 0.00002 -0.00061 0.00023 -0.00039 -0.00150 D29 -0.04537 0.00001 0.00417 0.00143 0.00560 -0.03978 D30 3.09852 0.00000 0.00462 0.00101 0.00563 3.10414 D31 3.09573 0.00002 0.00398 0.00135 0.00533 3.10106 D32 -0.04357 0.00001 0.00443 0.00093 0.00536 -0.03821 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.035992 0.001800 NO RMS Displacement 0.013125 0.001200 NO Predicted change in Energy=-6.721222D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.190038 -2.776627 -1.489988 2 6 0 2.168115 -1.954191 -0.756435 3 6 0 2.070727 -0.479191 -0.922082 4 6 0 1.121295 0.020575 -1.932071 5 6 0 0.290586 -0.801526 -2.601109 6 6 0 0.310022 -2.239174 -2.356127 7 1 0 1.221110 -3.849433 -1.300187 8 1 0 1.120772 1.096659 -2.104929 9 1 0 -0.416955 -0.430553 -3.340585 10 1 0 -0.409166 -2.848309 -2.900939 11 6 0 3.101852 -2.538981 0.012362 12 1 0 3.180735 -3.608042 0.141012 13 1 0 3.852970 -1.992158 0.562574 14 6 0 2.792498 0.383695 -0.187667 15 1 0 3.492348 0.080106 0.576955 16 1 0 2.730439 1.455552 -0.299286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473478 0.000000 3 C 2.525142 1.487464 0.000000 4 C 2.832756 2.525402 1.473521 0.000000 5 C 2.438161 2.873426 2.468184 1.346677 0.000000 6 C 1.346655 2.468348 2.872996 2.438125 1.458501 7 H 1.089910 2.187334 3.496190 3.922526 3.442094 8 H 3.922409 3.496148 2.187429 1.089879 2.130377 9 H 3.392816 3.960037 3.469882 2.133926 1.088605 10 H 2.133864 3.469975 3.959604 3.392862 2.183775 11 C 2.443065 1.343463 2.485788 3.775547 4.213336 12 H 2.704493 2.136827 3.485971 4.658951 4.873265 13 H 3.452479 2.140085 2.769416 4.211460 4.910914 14 C 3.775123 2.485772 1.343462 2.442892 3.672739 15 H 4.211153 2.769456 2.140311 3.452629 4.596591 16 H 4.658535 3.485906 2.136896 2.704531 4.042978 6 7 8 9 10 6 C 0.000000 7 H 2.130265 0.000000 8 H 3.442120 5.012136 0.000000 9 H 2.183750 4.305256 2.494759 0.000000 10 H 1.088622 2.494486 4.305475 2.457417 0.000000 11 C 3.673410 2.641451 4.650320 5.298087 4.572774 12 H 4.043574 2.444473 5.605524 5.929698 4.766345 13 H 4.596990 3.721026 4.911341 5.992122 5.558302 14 C 4.212404 4.650412 2.641757 4.572142 5.297013 15 H 4.910115 4.911564 3.721593 5.557926 5.991092 16 H 4.872372 5.605599 2.445441 4.765814 5.928654 11 12 13 14 15 11 C 0.000000 12 H 1.079659 0.000000 13 H 1.079781 1.800193 0.000000 14 C 2.945801 4.024018 2.707793 0.000000 15 H 2.707558 3.726873 2.103458 1.080094 0.000000 16 H 4.023849 5.102608 3.726873 1.079438 1.800043 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.688176 -1.414763 -0.072654 2 6 0 -0.621068 -0.743498 0.007486 3 6 0 -0.620190 0.743916 -0.004632 4 6 0 0.689602 1.414044 0.076845 5 6 0 1.847364 0.726789 0.048450 6 6 0 1.846511 -0.728235 -0.052199 7 1 0 0.670688 -2.502340 -0.141748 8 1 0 0.672919 2.501069 0.153885 9 1 0 2.814855 1.223189 0.099510 10 1 0 2.813357 -1.225541 -0.106924 11 6 0 -1.748379 -1.468766 0.097209 12 1 0 -1.760840 -2.548323 0.105250 13 1 0 -2.734679 -1.035767 0.172371 14 6 0 -1.746245 1.470443 -0.099758 15 1 0 -2.733077 1.038360 -0.177675 16 1 0 -1.757847 2.549778 -0.109147 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2127457 2.3561476 1.3635324 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6775211050 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_xylylene_minopt_test1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000008 0.000000 -0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872958433993E-01 A.U. after 10 cycles NFock= 9 Conv=0.83D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000119535 -0.000069511 0.000071845 2 6 0.000024446 0.000024117 0.000128171 3 6 0.000082482 0.000073570 0.000093660 4 6 0.000080864 0.000028965 0.000068528 5 6 -0.000021425 -0.000057665 -0.000060400 6 6 -0.000060965 0.000046531 -0.000090734 7 1 -0.000069303 -0.000009893 0.000032286 8 1 -0.000074006 0.000019343 0.000028943 9 1 -0.000007192 0.000021471 -0.000022930 10 1 0.000003740 -0.000023165 -0.000025521 11 6 -0.000075839 -0.000039876 -0.000135726 12 1 -0.000000216 0.000068886 -0.000004234 13 1 0.000017252 0.000024612 0.000030881 14 6 0.000080406 -0.000140983 -0.000027989 15 1 -0.000070898 0.000007673 -0.000077231 16 1 -0.000028883 0.000025924 -0.000009548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140983 RMS 0.000061834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000142121 RMS 0.000039469 Search for a local minimum. Step number 24 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 6 9 8 11 10 13 12 15 14 16 17 18 19 20 21 22 23 24 DE= -2.11D-06 DEPred=-6.72D-08 R= 3.14D+01 TightC=F SS= 1.41D+00 RLast= 5.47D-02 DXNew= 1.4142D-01 1.6419D-01 Trust test= 3.14D+01 RLast= 5.47D-02 DXMaxT set to 1.41D-01 ITU= 1 0 0 0 0 1 -1 1 0 -1 0 -1 0 -1 0 -1 0 -1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00028 0.01520 0.01707 0.01752 0.01873 Eigenvalues --- 0.02154 0.02159 0.02172 0.02277 0.02302 Eigenvalues --- 0.02433 0.04413 0.04484 0.09665 0.13676 Eigenvalues --- 0.15747 0.15999 0.16004 0.16043 0.16199 Eigenvalues --- 0.16631 0.21708 0.21988 0.24385 0.24820 Eigenvalues --- 0.26209 0.32400 0.33661 0.33725 0.33766 Eigenvalues --- 0.33990 0.36689 0.37152 0.37193 0.41283 Eigenvalues --- 0.42356 0.44843 0.46630 0.49732 0.63275 Eigenvalues --- 0.74989 0.88264 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-2.63080135D-07. DidBck=F Rises=F RFO-DIIS coefs: 3.46262 -1.25855 -4.24693 2.39256 0.65030 Iteration 1 RMS(Cart)= 0.03059787 RMS(Int)= 0.00021691 Iteration 2 RMS(Cart)= 0.00037081 RMS(Int)= 0.00005742 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005742 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78447 0.00003 -0.00011 0.00006 -0.00007 2.78440 R2 2.54481 0.00012 0.00011 0.00003 0.00018 2.54499 R3 2.05963 0.00001 0.00009 0.00004 0.00013 2.05976 R4 2.81090 -0.00003 -0.00040 0.00017 -0.00029 2.81061 R5 2.53878 -0.00013 0.00023 -0.00004 0.00019 2.53897 R6 2.78455 0.00001 0.00011 -0.00009 -0.00001 2.78454 R7 2.53878 -0.00014 0.00020 -0.00005 0.00014 2.53892 R8 2.54485 0.00009 0.00001 0.00009 0.00012 2.54497 R9 2.05957 0.00001 -0.00001 0.00012 0.00011 2.05969 R10 2.75617 0.00001 -0.00030 -0.00005 -0.00030 2.75587 R11 2.05716 0.00003 0.00023 -0.00007 0.00016 2.05732 R12 2.05720 0.00002 0.00023 -0.00010 0.00013 2.05733 R13 2.04026 -0.00007 -0.00023 0.00001 -0.00022 2.04004 R14 2.04049 0.00004 -0.00022 0.00027 0.00005 2.04054 R15 2.04108 -0.00010 -0.00065 0.00030 -0.00036 2.04072 R16 2.03984 0.00003 -0.00006 0.00008 0.00002 2.03987 A1 2.13082 -0.00002 0.00059 0.00017 0.00065 2.13147 A2 2.03061 0.00004 0.00034 -0.00019 0.00021 2.03082 A3 2.12172 -0.00003 -0.00092 0.00002 -0.00084 2.12088 A4 2.04270 0.00003 0.00144 0.00000 0.00122 2.04392 A5 2.09818 -0.00001 -0.00165 0.00015 -0.00139 2.09679 A6 2.14227 -0.00003 0.00022 -0.00015 0.00018 2.14245 A7 2.04299 0.00000 0.00123 0.00000 0.00098 2.04397 A8 2.14224 -0.00002 0.00042 -0.00023 0.00031 2.14255 A9 2.09788 0.00002 -0.00160 0.00023 -0.00124 2.09664 A10 2.13050 0.00001 0.00081 0.00021 0.00086 2.13136 A11 2.03073 0.00003 -0.00007 -0.00004 -0.00003 2.03070 A12 2.12192 -0.00004 -0.00072 -0.00017 -0.00082 2.12110 A13 2.10606 -0.00001 0.00021 -0.00005 0.00010 2.10617 A14 2.12983 -0.00001 -0.00003 -0.00017 -0.00017 2.12966 A15 2.04729 0.00002 -0.00018 0.00022 0.00007 2.04736 A16 2.10614 -0.00002 0.00014 -0.00006 0.00004 2.10618 A17 2.12973 0.00000 0.00000 -0.00014 -0.00012 2.12962 A18 2.04731 0.00002 -0.00014 0.00020 0.00008 2.04739 A19 2.15314 0.00001 -0.00052 0.00039 -0.00013 2.15301 A20 2.15871 -0.00001 -0.00006 -0.00002 -0.00009 2.15863 A21 1.97133 0.00000 0.00058 -0.00036 0.00022 1.97155 A22 2.15864 -0.00001 -0.00049 0.00037 -0.00012 2.15852 A23 2.15359 -0.00002 0.00046 -0.00047 0.00000 2.15359 A24 1.97095 0.00003 0.00003 0.00010 0.00013 1.97107 D1 0.08910 0.00002 -0.02577 -0.00169 -0.02746 0.06164 D2 -3.04377 0.00004 -0.02773 -0.00178 -0.02952 -3.07329 D3 -3.06074 0.00002 -0.02342 -0.00147 -0.02490 -3.08564 D4 0.08958 0.00004 -0.02539 -0.00157 -0.02696 0.06262 D5 -0.00250 -0.00003 -0.00052 0.00016 -0.00037 -0.00287 D6 3.13665 -0.00002 0.00047 0.00012 0.00059 3.13724 D7 -3.13542 -0.00004 -0.00299 -0.00007 -0.00306 -3.13848 D8 0.00373 -0.00002 -0.00200 -0.00010 -0.00211 0.00163 D9 -0.13157 0.00002 0.03943 0.00263 0.04206 -0.08951 D10 2.99730 0.00002 0.04345 0.00293 0.04638 3.04368 D11 3.00106 0.00000 0.04144 0.00273 0.04416 3.04522 D12 -0.15326 0.00001 0.04546 0.00303 0.04849 -0.10477 D13 -0.01105 -0.00001 0.00303 0.00002 0.00305 -0.00800 D14 3.12646 0.00000 0.00439 0.00013 0.00452 3.13098 D15 3.13979 0.00001 0.00094 -0.00008 0.00087 3.14065 D16 -0.00590 0.00002 0.00231 0.00003 0.00234 -0.00355 D17 0.09711 -0.00004 -0.02966 -0.00223 -0.03190 0.06520 D18 -3.05254 -0.00004 -0.02750 -0.00201 -0.02951 -3.08205 D19 -3.03210 -0.00005 -0.03359 -0.00252 -0.03612 -3.06822 D20 0.10144 -0.00005 -0.03142 -0.00230 -0.03372 0.06771 D21 -0.00367 0.00000 0.00057 0.00040 0.00097 -0.00270 D22 3.14118 0.00001 -0.00030 0.00035 0.00005 3.14123 D23 3.12481 0.00000 0.00473 0.00071 0.00544 3.13024 D24 -0.01353 0.00002 0.00386 0.00066 0.00451 -0.00902 D25 -0.01077 0.00003 0.00349 0.00072 0.00421 -0.00655 D26 3.13162 0.00002 0.00299 0.00040 0.00339 3.13501 D27 3.13930 0.00003 0.00120 0.00049 0.00169 3.14099 D28 -0.00150 0.00002 0.00071 0.00016 0.00087 -0.00063 D29 -0.03978 0.00001 0.01261 0.00038 0.01298 -0.02679 D30 3.10414 0.00000 0.01167 0.00041 0.01207 3.11622 D31 3.10106 0.00002 0.01308 0.00069 0.01377 3.11483 D32 -0.03821 0.00001 0.01214 0.00072 0.01286 -0.02535 Item Value Threshold Converged? Maximum Force 0.000142 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.080696 0.001800 NO RMS Displacement 0.030597 0.001200 NO Predicted change in Energy=-3.467778D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.203992 -2.778737 -1.506529 2 6 0 2.165573 -1.953965 -0.754101 3 6 0 2.071571 -0.479297 -0.923270 4 6 0 1.104186 0.022518 -1.915031 5 6 0 0.279880 -0.800332 -2.591161 6 6 0 0.320483 -2.241106 -2.369143 7 1 0 1.248217 -3.853784 -1.332262 8 1 0 1.086082 1.101178 -2.070374 9 1 0 -0.438454 -0.427263 -3.319211 10 1 0 -0.386600 -2.852556 -2.927188 11 6 0 3.081428 -2.538006 0.036637 12 1 0 3.157890 -3.606893 0.167213 13 1 0 3.818148 -1.990396 0.605276 14 6 0 2.815653 0.383107 -0.210741 15 1 0 3.533340 0.079140 0.536736 16 1 0 2.755998 1.454797 -0.325356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473443 0.000000 3 C 2.525927 1.487312 0.000000 4 C 2.832642 2.526021 1.473514 0.000000 5 C 2.438134 2.874282 2.468822 1.346742 0.000000 6 C 1.346751 2.468839 2.874166 2.438114 1.458345 7 H 1.089978 2.187493 3.497477 3.922510 3.441812 8 H 3.922444 3.497395 2.187450 1.089939 2.130005 9 H 3.393063 3.961258 3.470370 2.133955 1.088688 10 H 2.133941 3.470354 3.961143 3.393075 2.183743 11 C 2.442146 1.343563 2.485863 3.778197 4.215863 12 H 2.702770 2.136746 3.485842 4.661122 4.875279 13 H 3.451813 2.140150 2.769550 4.215372 4.914551 14 C 3.778065 2.485910 1.343539 2.442079 3.673836 15 H 4.215240 2.769578 2.140149 3.451834 4.598066 16 H 4.661191 3.485983 2.136975 2.703142 4.043593 6 7 8 9 10 6 C 0.000000 7 H 2.129917 0.000000 8 H 3.441840 5.012260 0.000000 9 H 2.183722 4.305099 2.493980 0.000000 10 H 1.088693 2.493767 4.305222 2.457320 0.000000 11 C 3.674064 2.639284 4.654520 5.301559 4.572791 12 H 4.043433 2.440539 5.609377 5.932865 4.765264 13 H 4.598227 3.718981 4.917430 5.996970 5.558915 14 C 4.215574 4.654666 2.639181 4.572581 5.301229 15 H 4.914278 4.917605 3.718959 5.558770 5.996628 16 H 4.875295 5.609661 2.441056 4.765485 5.932853 11 12 13 14 15 11 C 0.000000 12 H 1.079544 0.000000 13 H 1.079807 1.800251 0.000000 14 C 2.943592 4.022446 2.702665 0.000000 15 H 2.702550 3.723486 2.090166 1.079904 0.000000 16 H 4.022364 5.101454 3.723384 1.079450 1.799971 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.689559 -1.415482 -0.050063 2 6 0 -0.620649 -0.743623 0.004646 3 6 0 -0.620482 0.743667 -0.003439 4 6 0 0.689883 1.415324 0.051914 5 6 0 1.848017 0.728231 0.033407 6 6 0 1.847825 -0.728506 -0.035058 7 1 0 0.673434 -2.504281 -0.098104 8 1 0 0.673740 2.503925 0.103441 9 1 0 2.815398 1.226426 0.068308 10 1 0 2.815044 -1.226911 -0.071545 11 6 0 -1.749187 -1.470069 0.066613 12 1 0 -1.760733 -2.549537 0.072220 13 1 0 -2.737415 -1.037957 0.118274 14 6 0 -1.748641 1.470457 -0.067703 15 1 0 -2.736982 1.038513 -0.120613 16 1 0 -1.760435 2.549825 -0.073878 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2152250 2.3561504 1.3616992 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6721418119 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_xylylene_minopt_test1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000011 -0.000003 -0.000199 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872919092039E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017412 -0.000001249 -0.000027666 2 6 0.000042957 -0.000090837 0.000072637 3 6 -0.000007764 0.000150062 -0.000000491 4 6 0.000010016 -0.000039673 0.000015257 5 6 -0.000010384 -0.000020213 -0.000017616 6 6 -0.000001425 0.000014983 -0.000029907 7 1 -0.000014126 0.000004090 0.000026128 8 1 -0.000027391 0.000014909 0.000016296 9 1 0.000018440 0.000008208 -0.000000728 10 1 0.000011929 -0.000002246 0.000008751 11 6 -0.000077725 0.000015754 -0.000091414 12 1 0.000022831 0.000016969 0.000017223 13 1 0.000032780 0.000011796 0.000033580 14 6 0.000022790 -0.000098625 -0.000022002 15 1 0.000010999 -0.000003624 0.000009534 16 1 -0.000016518 0.000019697 -0.000009583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000150062 RMS 0.000039646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063873 RMS 0.000020677 Search for a local minimum. Step number 25 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 6 9 8 11 10 13 12 15 14 16 17 18 19 20 21 22 23 24 25 DE= -3.93D-06 DEPred=-3.47D-07 R= 1.13D+01 TightC=F SS= 1.41D+00 RLast= 1.28D-01 DXNew= 2.3784D-01 3.8344D-01 Trust test= 1.13D+01 RLast= 1.28D-01 DXMaxT set to 2.38D-01 ITU= 1 1 0 0 0 0 1 -1 1 0 -1 0 -1 0 -1 0 -1 0 -1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00021 0.01364 0.01559 0.01745 0.01790 Eigenvalues --- 0.01975 0.02156 0.02162 0.02180 0.02288 Eigenvalues --- 0.02315 0.04405 0.04479 0.09652 0.13412 Eigenvalues --- 0.15793 0.16001 0.16020 0.16053 0.16198 Eigenvalues --- 0.16787 0.21779 0.21989 0.24277 0.24863 Eigenvalues --- 0.26650 0.32252 0.33703 0.33724 0.33813 Eigenvalues --- 0.33990 0.37052 0.37188 0.37247 0.41331 Eigenvalues --- 0.42365 0.44886 0.46651 0.49693 0.62119 Eigenvalues --- 0.74995 0.85848 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-8.38796637D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.86030 -1.48170 0.00200 2.23767 -1.61828 Iteration 1 RMS(Cart)= 0.02010346 RMS(Int)= 0.00009944 Iteration 2 RMS(Cart)= 0.00016033 RMS(Int)= 0.00004138 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78440 0.00002 -0.00002 0.00000 -0.00004 2.78436 R2 2.54499 0.00001 0.00007 -0.00004 0.00005 2.54504 R3 2.05976 0.00000 0.00009 -0.00002 0.00007 2.05983 R4 2.81061 0.00004 -0.00014 0.00018 0.00000 2.81061 R5 2.53897 -0.00006 0.00011 -0.00006 0.00004 2.53901 R6 2.78454 -0.00001 -0.00003 -0.00004 -0.00010 2.78444 R7 2.53892 -0.00006 0.00008 -0.00003 0.00005 2.53897 R8 2.54497 0.00001 0.00003 -0.00001 0.00004 2.54501 R9 2.05969 0.00001 0.00009 0.00002 0.00011 2.05980 R10 2.75587 -0.00001 -0.00019 -0.00003 -0.00018 2.75570 R11 2.05732 -0.00001 0.00007 -0.00006 0.00001 2.05733 R12 2.05733 -0.00001 0.00006 -0.00006 0.00000 2.05733 R13 2.04004 -0.00001 -0.00015 0.00006 -0.00009 2.03995 R14 2.04054 0.00005 0.00010 0.00007 0.00017 2.04071 R15 2.04072 0.00001 -0.00018 0.00018 -0.00001 2.04072 R16 2.03987 0.00002 0.00004 0.00002 0.00007 2.03993 A1 2.13147 0.00000 0.00043 0.00004 0.00037 2.13184 A2 2.03082 -0.00001 0.00011 -0.00022 -0.00006 2.03076 A3 2.12088 0.00001 -0.00053 0.00018 -0.00030 2.12058 A4 2.04392 -0.00001 0.00069 -0.00004 0.00048 2.04440 A5 2.09679 0.00005 -0.00075 0.00020 -0.00047 2.09632 A6 2.14245 -0.00004 0.00007 -0.00015 0.00000 2.14245 A7 2.04397 -0.00001 0.00055 0.00003 0.00040 2.04437 A8 2.14255 -0.00006 0.00013 -0.00025 -0.00003 2.14252 A9 2.09664 0.00006 -0.00066 0.00023 -0.00035 2.09629 A10 2.13136 0.00001 0.00055 0.00002 0.00046 2.13183 A11 2.03070 0.00000 0.00001 -0.00009 -0.00003 2.03068 A12 2.12110 -0.00001 -0.00055 0.00007 -0.00043 2.12068 A13 2.10617 0.00000 0.00005 0.00001 0.00002 2.10618 A14 2.12966 -0.00001 -0.00015 -0.00004 -0.00017 2.12949 A15 2.04736 0.00001 0.00010 0.00003 0.00015 2.04751 A16 2.10618 0.00000 0.00001 0.00002 -0.00001 2.10618 A17 2.12962 -0.00001 -0.00011 -0.00004 -0.00013 2.12949 A18 2.04739 0.00001 0.00010 0.00001 0.00014 2.04752 A19 2.15301 0.00003 0.00000 0.00022 0.00022 2.15322 A20 2.15863 0.00000 -0.00007 0.00004 -0.00004 2.15859 A21 1.97155 -0.00003 0.00008 -0.00026 -0.00018 1.97137 A22 2.15852 0.00001 0.00004 0.00003 0.00007 2.15859 A23 2.15359 -0.00002 -0.00020 0.00007 -0.00013 2.15346 A24 1.97107 0.00001 0.00017 -0.00010 0.00007 1.97114 D1 0.06164 0.00001 -0.01768 -0.00040 -0.01809 0.04355 D2 -3.07329 0.00001 -0.01898 -0.00077 -0.01975 -3.09304 D3 -3.08564 0.00001 -0.01600 -0.00036 -0.01636 -3.10200 D4 0.06262 0.00002 -0.01730 -0.00073 -0.01803 0.04459 D5 -0.00287 -0.00001 0.00016 -0.00030 -0.00013 -0.00300 D6 3.13724 -0.00001 0.00063 0.00011 0.00074 3.13798 D7 -3.13848 -0.00002 -0.00161 -0.00034 -0.00195 -3.14043 D8 0.00163 -0.00001 -0.00114 0.00007 -0.00107 0.00055 D9 -0.08951 0.00001 0.02664 0.00094 0.02757 -0.06194 D10 3.04368 0.00001 0.02912 0.00131 0.03043 3.07411 D11 3.04522 0.00000 0.02796 0.00132 0.02928 3.07450 D12 -0.10477 0.00001 0.03045 0.00169 0.03214 -0.07263 D13 -0.00800 0.00000 0.00178 0.00044 0.00221 -0.00578 D14 3.13098 0.00000 0.00275 0.00037 0.00312 3.13410 D15 3.14065 0.00000 0.00040 0.00005 0.00045 3.14110 D16 -0.00355 0.00001 0.00138 -0.00003 0.00135 -0.00220 D17 0.06520 -0.00002 -0.02001 -0.00085 -0.02087 0.04434 D18 -3.08205 -0.00002 -0.01843 -0.00069 -0.01913 -3.10118 D19 -3.06822 -0.00002 -0.02243 -0.00121 -0.02365 -3.09186 D20 0.06771 -0.00002 -0.02085 -0.00105 -0.02191 0.04580 D21 -0.00270 0.00000 0.00081 -0.00007 0.00074 -0.00196 D22 3.14123 0.00000 0.00025 -0.00016 0.00009 3.14132 D23 3.13024 0.00000 0.00337 0.00031 0.00368 3.13393 D24 -0.00902 0.00001 0.00281 0.00023 0.00303 -0.00598 D25 -0.00655 0.00001 0.00256 0.00018 0.00274 -0.00382 D26 3.13501 0.00001 0.00207 0.00042 0.00249 3.13750 D27 3.14099 0.00001 0.00090 0.00001 0.00091 -3.14128 D28 -0.00063 0.00001 0.00041 0.00025 0.00066 0.00003 D29 -0.02679 0.00000 0.00802 0.00042 0.00845 -0.01834 D30 3.11622 -0.00001 0.00758 0.00004 0.00762 3.12383 D31 3.11483 0.00000 0.00850 0.00019 0.00869 3.12351 D32 -0.02535 0.00000 0.00805 -0.00020 0.00785 -0.01750 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.052500 0.001800 NO RMS Displacement 0.020103 0.001200 NO Predicted change in Energy=-6.532595D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.213316 -2.779876 -1.517470 2 6 0 2.164016 -1.953880 -0.752702 3 6 0 2.072112 -0.479340 -0.924104 4 6 0 1.093049 0.023587 -1.903691 5 6 0 0.272910 -0.799636 -2.584459 6 6 0 0.327432 -2.242111 -2.377602 7 1 0 1.266453 -3.856148 -1.353323 8 1 0 1.063638 1.103660 -2.047473 9 1 0 -0.452300 -0.425357 -3.305042 10 1 0 -0.371849 -2.854807 -2.944047 11 6 0 3.067762 -2.537166 0.052434 12 1 0 3.143017 -3.605896 0.184590 13 1 0 3.794666 -1.988837 0.633058 14 6 0 2.830657 0.382354 -0.226063 15 1 0 3.559978 0.077890 0.509859 16 1 0 2.772528 1.453970 -0.342467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473421 0.000000 3 C 2.526278 1.487311 0.000000 4 C 2.832496 2.526286 1.473462 0.000000 5 C 2.438069 2.874699 2.469109 1.346762 0.000000 6 C 1.346778 2.469093 2.874705 2.438062 1.458251 7 H 1.090013 2.187462 3.498021 3.922412 3.441670 8 H 3.922393 3.497973 2.187434 1.089999 2.129822 9 H 3.393148 3.961809 3.470510 2.133879 1.088694 10 H 2.133890 3.470487 3.961813 3.393143 2.183746 11 C 2.441818 1.343586 2.485879 3.779335 4.217038 12 H 2.702418 2.136848 3.485885 4.662235 4.876499 13 H 3.451649 2.140227 2.769572 4.217071 4.916237 14 C 3.779315 2.485910 1.343566 2.441810 3.674399 15 H 4.217073 2.769631 2.140210 3.451653 4.598877 16 H 4.662320 3.485974 2.136953 2.702604 4.043928 6 7 8 9 10 6 C 0.000000 7 H 2.129794 0.000000 8 H 3.441681 5.012253 0.000000 9 H 2.183740 4.305072 2.493480 0.000000 10 H 1.088692 2.493415 4.305105 2.457441 0.000000 11 C 3.674444 2.638291 4.656365 5.303133 4.572824 12 H 4.043793 2.439118 5.611225 5.934616 4.765164 13 H 4.598906 3.718121 4.920092 5.999152 5.559266 14 C 4.216999 4.656432 2.638215 4.572780 5.303084 15 H 4.916217 4.920199 3.718046 5.559235 5.999120 16 H 4.876606 5.611367 2.439276 4.765316 5.934718 11 12 13 14 15 11 C 0.000000 12 H 1.079497 0.000000 13 H 1.079898 1.800181 0.000000 14 C 2.942342 4.021486 2.699991 0.000000 15 H 2.700006 3.721551 2.083655 1.079901 0.000000 16 H 4.021477 5.100715 3.721470 1.079485 1.800037 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.690141 -1.415807 -0.035113 2 6 0 -0.620487 -0.743665 0.002924 3 6 0 -0.620519 0.743636 -0.002627 4 6 0 0.690137 1.415808 0.035529 5 6 0 1.848407 0.728761 0.023462 6 6 0 1.848416 -0.728723 -0.023841 7 1 0 0.674453 -2.505173 -0.069236 8 1 0 0.674339 2.505133 0.070456 9 1 0 2.815681 1.227796 0.047945 10 1 0 2.815685 -1.227745 -0.048682 11 6 0 -1.749704 -1.470440 0.046389 12 1 0 -1.761319 -2.549867 0.050397 13 1 0 -2.738812 -1.038533 0.082453 14 6 0 -1.749678 1.470431 -0.046641 15 1 0 -2.738790 1.038545 -0.082970 16 1 0 -1.761509 2.549843 -0.050851 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2166180 2.3560232 1.3608790 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6699054487 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_xylylene_minopt_test1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 -0.000001 -0.000056 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872909128811E-01 A.U. after 11 cycles NFock= 10 Conv=0.34D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000041749 0.000003741 -0.000046428 2 6 0.000033066 -0.000099303 0.000039336 3 6 -0.000017372 0.000116282 -0.000013568 4 6 -0.000016674 -0.000021209 -0.000011914 5 6 0.000007942 0.000000444 -0.000006513 6 6 0.000008785 -0.000003077 0.000014162 7 1 0.000006749 0.000007236 0.000010843 8 1 -0.000002995 0.000002272 0.000011462 9 1 0.000009145 -0.000001348 0.000002048 10 1 0.000004517 0.000003446 0.000006440 11 6 -0.000036166 0.000034871 -0.000033458 12 1 0.000014171 -0.000001982 0.000010988 13 1 0.000014262 -0.000001011 0.000013619 14 6 0.000004159 -0.000043807 -0.000008811 15 1 0.000015362 -0.000002856 0.000014745 16 1 -0.000003201 0.000006300 -0.000002951 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116282 RMS 0.000028541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056711 RMS 0.000013972 Search for a local minimum. Step number 26 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 6 9 8 11 10 13 12 15 14 16 17 18 19 20 21 22 23 24 25 26 DE= -9.96D-07 DEPred=-6.53D-07 R= 1.53D+00 Trust test= 1.53D+00 RLast= 8.40D-02 DXMaxT set to 2.38D-01 ITU= 0 1 1 0 0 0 0 1 -1 1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00011 0.00944 0.01544 0.01735 0.01774 Eigenvalues --- 0.01961 0.02156 0.02161 0.02177 0.02284 Eigenvalues --- 0.02319 0.04410 0.04480 0.09668 0.13477 Eigenvalues --- 0.15897 0.16001 0.16025 0.16065 0.16202 Eigenvalues --- 0.16852 0.21860 0.21989 0.24199 0.24864 Eigenvalues --- 0.26380 0.32267 0.33712 0.33723 0.33836 Eigenvalues --- 0.33996 0.37111 0.37192 0.37440 0.41400 Eigenvalues --- 0.42379 0.44923 0.46605 0.49734 0.62206 Eigenvalues --- 0.75050 0.86321 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-2.52000585D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.01641 -1.29105 0.37885 0.11495 -0.21916 Iteration 1 RMS(Cart)= 0.01509870 RMS(Int)= 0.00005518 Iteration 2 RMS(Cart)= 0.00009023 RMS(Int)= 0.00002155 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78436 0.00002 -0.00003 0.00004 0.00000 2.78436 R2 2.54504 -0.00002 -0.00001 -0.00003 -0.00003 2.54501 R3 2.05983 -0.00001 0.00005 -0.00002 0.00003 2.05986 R4 2.81061 0.00006 0.00007 0.00012 0.00017 2.81078 R5 2.53901 -0.00002 0.00003 -0.00003 0.00001 2.53901 R6 2.78444 0.00000 -0.00009 0.00002 -0.00007 2.78437 R7 2.53897 -0.00002 0.00006 -0.00002 0.00004 2.53901 R8 2.54501 -0.00001 0.00000 0.00000 0.00001 2.54502 R9 2.05980 0.00000 0.00009 -0.00003 0.00006 2.05986 R10 2.75570 0.00000 -0.00013 0.00003 -0.00008 2.75562 R11 2.05733 -0.00001 -0.00003 0.00001 -0.00002 2.05731 R12 2.05733 -0.00001 -0.00003 0.00001 -0.00002 2.05731 R13 2.03995 0.00000 -0.00002 0.00001 -0.00001 2.03995 R14 2.04071 0.00002 0.00013 -0.00003 0.00011 2.04082 R15 2.04072 0.00002 0.00010 0.00000 0.00009 2.04081 R16 2.03993 0.00001 0.00005 -0.00001 0.00003 2.03996 A1 2.13184 0.00000 0.00031 -0.00003 0.00023 2.13206 A2 2.03076 -0.00001 -0.00016 -0.00004 -0.00018 2.03058 A3 2.12058 0.00001 -0.00014 0.00007 -0.00004 2.12054 A4 2.04440 -0.00001 0.00028 -0.00001 0.00018 2.04458 A5 2.09632 0.00004 -0.00023 0.00008 -0.00010 2.09622 A6 2.14245 -0.00003 -0.00004 -0.00008 -0.00007 2.14237 A7 2.04437 -0.00001 0.00029 0.00001 0.00021 2.04458 A8 2.14252 -0.00004 -0.00010 -0.00008 -0.00013 2.14239 A9 2.09629 0.00005 -0.00018 0.00007 -0.00007 2.09621 A10 2.13183 0.00000 0.00031 -0.00003 0.00023 2.13206 A11 2.03068 -0.00001 -0.00007 -0.00005 -0.00010 2.03058 A12 2.12068 0.00001 -0.00024 0.00009 -0.00013 2.12054 A13 2.10618 0.00001 0.00000 0.00003 0.00001 2.10620 A14 2.12949 -0.00001 -0.00011 0.00004 -0.00007 2.12942 A15 2.04751 0.00000 0.00011 -0.00006 0.00006 2.04757 A16 2.10618 0.00001 0.00000 0.00004 0.00001 2.10619 A17 2.12949 -0.00001 -0.00010 0.00002 -0.00006 2.12942 A18 2.04752 0.00000 0.00010 -0.00006 0.00005 2.04757 A19 2.15322 0.00002 0.00021 -0.00003 0.00019 2.15341 A20 2.15859 0.00000 0.00000 0.00003 0.00003 2.15862 A21 1.97137 -0.00002 -0.00021 0.00000 -0.00022 1.97115 A22 2.15859 0.00001 0.00009 -0.00001 0.00008 2.15867 A23 2.15346 -0.00001 -0.00010 0.00002 -0.00007 2.15338 A24 1.97114 0.00000 0.00001 -0.00001 -0.00001 1.97113 D1 0.04355 0.00000 -0.01411 -0.00020 -0.01431 0.02924 D2 -3.09304 0.00000 -0.01578 -0.00009 -0.01587 -3.10890 D3 -3.10200 0.00000 -0.01284 -0.00012 -0.01296 -3.11497 D4 0.04459 0.00000 -0.01451 0.00000 -0.01451 0.03008 D5 -0.00300 0.00000 0.00057 0.00028 0.00085 -0.00215 D6 3.13798 0.00000 0.00106 0.00002 0.00108 3.13906 D7 -3.14043 0.00000 -0.00076 0.00019 -0.00057 -3.14100 D8 0.00055 0.00000 -0.00027 -0.00007 -0.00035 0.00021 D9 -0.06194 0.00000 0.02054 0.00012 0.02066 -0.04128 D10 3.07411 0.00000 0.02246 0.00025 0.02271 3.09681 D11 3.07450 0.00000 0.02226 0.00000 0.02226 3.09676 D12 -0.07263 0.00000 0.02418 0.00013 0.02430 -0.04833 D13 -0.00578 0.00000 0.00188 0.00000 0.00187 -0.00391 D14 3.13410 0.00000 0.00248 -0.00002 0.00245 3.13655 D15 3.14110 0.00000 0.00011 0.00012 0.00023 3.14133 D16 -0.00220 0.00000 0.00071 0.00010 0.00081 -0.00139 D17 0.04434 0.00000 -0.01494 -0.00014 -0.01508 0.02926 D18 -3.10118 0.00000 -0.01360 -0.00020 -0.01380 -3.11498 D19 -3.09186 -0.00001 -0.01681 -0.00026 -0.01707 -3.10893 D20 0.04580 -0.00001 -0.01546 -0.00032 -0.01579 0.03002 D21 -0.00196 0.00000 0.00064 -0.00009 0.00055 -0.00141 D22 3.14132 0.00000 0.00012 -0.00012 0.00000 3.14132 D23 3.13393 0.00000 0.00261 0.00004 0.00265 3.13658 D24 -0.00598 0.00000 0.00209 0.00001 0.00210 -0.00388 D25 -0.00382 0.00001 0.00144 0.00021 0.00165 -0.00217 D26 3.13750 0.00000 0.00159 -0.00005 0.00153 3.13903 D27 -3.14128 0.00001 0.00002 0.00028 0.00030 -3.14098 D28 0.00003 0.00000 0.00017 0.00001 0.00019 0.00022 D29 -0.01834 0.00000 0.00625 -0.00029 0.00597 -0.01238 D30 3.12383 0.00000 0.00579 -0.00004 0.00575 3.12958 D31 3.12351 0.00000 0.00611 -0.00003 0.00607 3.12959 D32 -0.01750 0.00000 0.00564 0.00022 0.00586 -0.01163 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.039552 0.001800 NO RMS Displacement 0.015099 0.001200 NO Predicted change in Energy=-1.782814D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.220615 -2.780653 -1.525949 2 6 0 2.163030 -1.953880 -0.751827 3 6 0 2.072616 -0.479352 -0.924887 4 6 0 1.084941 0.024312 -1.895350 5 6 0 0.267606 -0.799140 -2.579215 6 6 0 0.332470 -2.242715 -2.383616 7 1 0 1.281049 -3.857749 -1.369822 8 1 0 1.047524 1.105264 -2.030656 9 1 0 -0.462924 -0.424140 -3.294010 10 1 0 -0.361209 -2.856134 -2.956113 11 6 0 3.057316 -2.536428 0.064334 12 1 0 3.131739 -3.605049 0.197813 13 1 0 3.776540 -1.987494 0.653988 14 6 0 2.841724 0.381657 -0.237603 15 1 0 3.579523 0.076687 0.489679 16 1 0 2.784825 1.453218 -0.355268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473419 0.000000 3 C 2.526493 1.487400 0.000000 4 C 2.832436 2.526492 1.473423 0.000000 5 C 2.438030 2.874961 2.469236 1.346767 0.000000 6 C 1.346763 2.469232 2.874969 2.438037 1.458210 7 H 1.090029 2.187356 3.498302 3.922376 3.441626 8 H 3.922377 3.498302 2.187361 1.090030 2.129775 9 H 3.393155 3.962125 3.470556 2.133834 1.088683 10 H 2.133832 3.470551 3.962131 3.393161 2.183732 11 C 2.441745 1.343588 2.485911 3.779948 4.217701 12 H 2.702476 2.136954 3.485998 4.662936 4.877322 13 H 3.451663 2.140295 2.769602 4.217960 4.917154 14 C 3.779952 2.485918 1.343586 2.441742 3.674712 15 H 4.218008 2.769656 2.140315 3.451673 4.599346 16 H 4.662929 3.486001 2.136945 2.702449 4.044186 6 7 8 9 10 6 C 0.000000 7 H 2.129769 0.000000 8 H 3.441634 5.012258 0.000000 9 H 2.183732 4.305068 2.493310 0.000000 10 H 1.088682 2.493304 4.305075 2.457461 0.000000 11 C 3.674713 2.637768 4.657270 5.303992 4.572924 12 H 4.044210 2.438522 5.612226 5.935707 4.765376 13 H 4.599325 3.717679 4.921382 6.000319 5.559527 14 C 4.217707 4.657273 2.637764 4.572924 5.303996 15 H 4.917195 4.921435 3.717672 5.559543 6.000358 16 H 4.877310 5.612222 2.438486 4.765349 5.935692 11 12 13 14 15 11 C 0.000000 12 H 1.079494 0.000000 13 H 1.079955 1.800097 0.000000 14 C 2.941575 4.020886 2.698462 0.000000 15 H 2.698515 3.720333 2.080062 1.079951 0.000000 16 H 4.020894 5.100227 3.720295 1.079502 1.800089 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.690409 -1.416017 -0.023511 2 6 0 -0.620437 -0.743704 0.001849 3 6 0 -0.620454 0.743691 -0.001874 4 6 0 0.690383 1.416028 0.023515 5 6 0 1.848675 0.728945 0.015798 6 6 0 1.848689 -0.728922 -0.015792 7 1 0 0.674781 -2.505693 -0.046473 8 1 0 0.674737 2.505704 0.046465 9 1 0 2.815928 1.228327 0.032246 10 1 0 2.815948 -1.228288 -0.032242 11 6 0 -1.750120 -1.470475 0.030989 12 1 0 -1.762021 -2.549900 0.033746 13 1 0 -2.739654 -1.038567 0.055090 14 6 0 -1.750144 1.470448 -0.030981 15 1 0 -2.739690 1.038575 -0.055071 16 1 0 -1.762030 2.549881 -0.033720 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2174013 2.3558710 1.3604428 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6680868801 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_xylylene_minopt_test1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872906188700E-01 A.U. after 10 cycles NFock= 9 Conv=0.65D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017740 -0.000004859 -0.000014203 2 6 0.000015085 -0.000042217 0.000014036 3 6 0.000007330 0.000044017 0.000000734 4 6 -0.000020171 -0.000004215 -0.000014055 5 6 0.000006247 0.000009749 0.000014015 6 6 0.000014618 -0.000002655 0.000004357 7 1 0.000002920 0.000004664 0.000001475 8 1 0.000002871 -0.000004931 0.000002707 9 1 0.000002414 -0.000002689 -0.000002876 10 1 -0.000003318 0.000002260 0.000001304 11 6 -0.000007378 0.000024995 -0.000005016 12 1 0.000001477 -0.000001637 0.000000877 13 1 -0.000001808 -0.000003871 -0.000000372 14 6 -0.000001964 -0.000018667 -0.000002666 15 1 -0.000001899 0.000000370 -0.000002101 16 1 0.000001316 -0.000000312 0.000001783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044017 RMS 0.000012199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021051 RMS 0.000006228 Search for a local minimum. Step number 27 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 9 8 11 10 13 12 15 14 16 17 18 19 20 21 22 23 24 25 26 27 DE= -2.94D-07 DEPred=-1.78D-07 R= 1.65D+00 Trust test= 1.65D+00 RLast= 6.32D-02 DXMaxT set to 2.38D-01 ITU= 0 0 1 1 0 0 0 0 1 -1 1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 1 1 1 0 1 0 Eigenvalues --- 0.00006 0.00858 0.01543 0.01727 0.01771 Eigenvalues --- 0.01962 0.02151 0.02161 0.02170 0.02285 Eigenvalues --- 0.02325 0.04391 0.04482 0.09516 0.13171 Eigenvalues --- 0.15696 0.16000 0.16028 0.16062 0.16160 Eigenvalues --- 0.16994 0.21861 0.21988 0.24082 0.24835 Eigenvalues --- 0.25494 0.32265 0.33720 0.33724 0.33904 Eigenvalues --- 0.34007 0.37093 0.37146 0.37728 0.41100 Eigenvalues --- 0.42391 0.44985 0.46638 0.49153 0.62438 Eigenvalues --- 0.74985 0.85496 Eigenvalue 1 is 5.77D-05 Eigenvector: D12 D10 D11 D9 D19 1 -0.38448 -0.35703 -0.35535 -0.32790 0.26311 D2 D20 D4 D17 D1 1 0.25684 0.24235 0.23646 0.23479 0.23015 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-4.88247420D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.25846 -0.09329 -0.27584 0.30472 -0.19404 Iteration 1 RMS(Cart)= 0.00636625 RMS(Int)= 0.00001777 Iteration 2 RMS(Cart)= 0.00001605 RMS(Int)= 0.00001531 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001531 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78436 0.00001 -0.00001 0.00001 0.00000 2.78435 R2 2.54501 -0.00001 -0.00003 0.00001 -0.00002 2.54500 R3 2.05986 0.00000 0.00001 -0.00001 0.00000 2.05986 R4 2.81078 0.00002 0.00005 0.00003 0.00007 2.81085 R5 2.53901 -0.00002 0.00002 -0.00003 0.00000 2.53901 R6 2.78437 0.00000 -0.00003 0.00001 -0.00002 2.78435 R7 2.53901 -0.00001 0.00003 -0.00003 0.00001 2.53902 R8 2.54502 -0.00001 -0.00003 0.00000 -0.00002 2.54500 R9 2.05986 -0.00001 0.00002 -0.00002 0.00000 2.05986 R10 2.75562 0.00000 -0.00004 0.00001 -0.00002 2.75560 R11 2.05731 0.00000 -0.00001 0.00001 0.00000 2.05731 R12 2.05731 0.00000 -0.00001 0.00001 0.00000 2.05731 R13 2.03995 0.00000 0.00001 0.00000 0.00001 2.03996 R14 2.04082 0.00000 0.00003 -0.00002 0.00001 2.04083 R15 2.04081 0.00000 0.00005 -0.00003 0.00002 2.04083 R16 2.03996 0.00000 0.00000 -0.00001 0.00000 2.03996 A1 2.13206 0.00000 0.00012 -0.00003 0.00006 2.13212 A2 2.03058 0.00000 -0.00009 0.00001 -0.00006 2.03052 A3 2.12054 0.00001 -0.00003 0.00001 0.00000 2.12054 A4 2.04458 0.00000 0.00011 0.00001 0.00005 2.04464 A5 2.09622 0.00002 -0.00008 0.00003 -0.00002 2.09620 A6 2.14237 -0.00001 -0.00002 -0.00004 -0.00003 2.14234 A7 2.04458 0.00000 0.00013 0.00000 0.00007 2.04465 A8 2.14239 -0.00002 -0.00005 -0.00003 -0.00005 2.14234 A9 2.09621 0.00002 -0.00008 0.00003 -0.00002 2.09620 A10 2.13206 0.00000 0.00011 -0.00002 0.00006 2.13212 A11 2.03058 0.00000 -0.00005 -0.00001 -0.00004 2.03054 A12 2.12054 0.00000 -0.00006 0.00002 -0.00001 2.12053 A13 2.10620 0.00001 0.00001 0.00001 0.00001 2.10621 A14 2.12942 0.00000 -0.00002 0.00002 0.00000 2.12942 A15 2.04757 -0.00001 0.00001 -0.00003 -0.00001 2.04756 A16 2.10619 0.00001 0.00001 0.00002 0.00002 2.10620 A17 2.12942 0.00000 -0.00003 0.00002 0.00000 2.12942 A18 2.04757 -0.00001 0.00001 -0.00003 -0.00001 2.04756 A19 2.15341 0.00000 0.00006 -0.00003 0.00003 2.15344 A20 2.15862 0.00000 0.00001 0.00002 0.00003 2.15866 A21 1.97115 0.00000 -0.00007 0.00001 -0.00006 1.97109 A22 2.15867 0.00000 0.00002 -0.00002 0.00000 2.15867 A23 2.15338 0.00000 0.00000 0.00003 0.00003 2.15341 A24 1.97113 0.00000 -0.00002 -0.00001 -0.00003 1.97111 D1 0.02924 0.00000 -0.00619 0.00006 -0.00613 0.02310 D2 -3.10890 0.00000 -0.00693 0.00001 -0.00692 -3.11582 D3 -3.11497 0.00000 -0.00563 0.00003 -0.00560 -3.12056 D4 0.03008 0.00000 -0.00637 -0.00002 -0.00638 0.02369 D5 -0.00215 0.00000 0.00047 -0.00006 0.00041 -0.00174 D6 3.13906 0.00000 0.00056 0.00001 0.00057 3.13963 D7 -3.14100 0.00000 -0.00012 -0.00003 -0.00015 -3.14115 D8 0.00021 0.00000 -0.00003 0.00004 0.00001 0.00021 D9 -0.04128 0.00000 0.00875 -0.00004 0.00871 -0.03257 D10 3.09681 0.00000 0.00951 -0.00005 0.00946 3.10627 D11 3.09676 0.00000 0.00951 0.00001 0.00952 3.10628 D12 -0.04833 0.00000 0.01027 0.00000 0.01027 -0.03806 D13 -0.00391 0.00000 0.00083 0.00003 0.00087 -0.00304 D14 3.13655 0.00000 0.00106 0.00004 0.00110 3.13765 D15 3.14133 0.00000 0.00005 -0.00002 0.00003 3.14137 D16 -0.00139 0.00000 0.00027 0.00000 0.00027 -0.00113 D17 0.02926 0.00000 -0.00622 0.00001 -0.00620 0.02305 D18 -3.11498 0.00000 -0.00566 0.00004 -0.00562 -3.12060 D19 -3.10893 0.00000 -0.00696 0.00003 -0.00693 -3.11587 D20 0.03002 0.00000 -0.00640 0.00005 -0.00635 0.02366 D21 -0.00141 0.00000 0.00026 0.00004 0.00030 -0.00112 D22 3.14132 0.00000 0.00000 0.00006 0.00006 3.14137 D23 3.13658 0.00000 0.00104 0.00002 0.00107 3.13765 D24 -0.00388 0.00000 0.00079 0.00004 0.00083 -0.00305 D25 -0.00217 0.00000 0.00050 -0.00001 0.00049 -0.00168 D26 3.13903 0.00000 0.00057 0.00006 0.00063 3.13966 D27 -3.14098 0.00000 -0.00009 -0.00003 -0.00012 -3.14111 D28 0.00022 0.00000 -0.00001 0.00004 0.00002 0.00024 D29 -0.01238 0.00000 0.00259 0.00003 0.00262 -0.00976 D30 3.12958 0.00000 0.00250 -0.00003 0.00247 3.13206 D31 3.12959 0.00000 0.00252 -0.00003 0.00248 3.13207 D32 -0.01163 0.00000 0.00243 -0.00010 0.00233 -0.00930 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.016691 0.001800 NO RMS Displacement 0.006366 0.001200 NO Predicted change in Energy=-5.239536D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.223786 -2.780964 -1.529561 2 6 0 2.162694 -1.953879 -0.751525 3 6 0 2.072895 -0.479358 -0.925279 4 6 0 1.081591 0.024602 -1.891866 5 6 0 0.265327 -0.798936 -2.576887 6 6 0 0.334605 -2.242939 -2.386087 7 1 0 1.287401 -3.858378 -1.376912 8 1 0 1.040948 1.105869 -2.023703 9 1 0 -0.467479 -0.423702 -3.289225 10 1 0 -0.356803 -2.856599 -2.961071 11 6 0 3.052870 -2.536093 0.069352 12 1 0 3.126874 -3.604677 0.203397 13 1 0 3.768773 -1.986919 0.662821 14 6 0 2.846330 0.381354 -0.242488 15 1 0 3.587630 0.076133 0.481136 16 1 0 2.789944 1.452891 -0.360603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473417 0.000000 3 C 2.526565 1.487437 0.000000 4 C 2.832434 2.526568 1.473413 0.000000 5 C 2.438026 2.875038 2.469259 1.346758 0.000000 6 C 1.346755 2.469262 2.875035 2.438029 1.458201 7 H 1.090031 2.187318 3.498392 3.922380 3.441621 8 H 3.922381 3.498401 2.187325 1.090032 2.129761 9 H 3.393152 3.962218 3.470567 2.133825 1.088683 10 H 2.133824 3.470570 3.962216 3.393154 2.183717 11 C 2.441727 1.343587 2.485921 3.780142 4.217901 12 H 2.702478 2.136972 3.486029 4.663150 4.877562 13 H 3.451667 2.140317 2.769622 4.218244 4.917432 14 C 3.780140 2.485918 1.343589 2.441725 3.674790 15 H 4.218253 2.769629 2.140326 3.451670 4.599451 16 H 4.663137 3.486022 2.136962 2.702452 4.044296 6 7 8 9 10 6 C 0.000000 7 H 2.129764 0.000000 8 H 3.441621 5.012267 0.000000 9 H 2.183717 4.305060 2.493288 0.000000 10 H 1.088683 2.493296 4.305057 2.457422 0.000000 11 C 3.674790 2.637612 4.657531 5.304252 4.572970 12 H 4.044319 2.438319 5.612513 5.936024 4.765446 13 H 4.599444 3.717536 4.921765 6.000679 5.559614 14 C 4.217901 4.657521 2.637623 4.572970 5.304252 15 H 4.917441 4.921765 3.717548 5.559620 6.000688 16 H 4.877544 5.612495 2.438302 4.765421 5.936005 11 12 13 14 15 11 C 0.000000 12 H 1.079498 0.000000 13 H 1.079961 1.800069 0.000000 14 C 2.941326 4.020691 2.697999 0.000000 15 H 2.698010 3.719919 2.078943 1.079961 0.000000 16 H 4.020695 5.100060 3.719918 1.079501 1.800081 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.690475 -1.416097 -0.018545 2 6 0 -0.620426 -0.743716 0.001478 3 6 0 -0.620419 0.743718 -0.001479 4 6 0 0.690480 1.416095 0.018521 5 6 0 1.848757 0.728989 0.012459 6 6 0 1.848753 -0.728999 -0.012442 7 1 0 0.674848 -2.505865 -0.036666 8 1 0 0.674872 2.505866 0.036607 9 1 0 2.816027 1.228439 0.025496 10 1 0 2.816021 -1.228454 -0.025462 11 6 0 -1.750269 -1.470456 0.024431 12 1 0 -1.762253 -2.549886 0.026603 13 1 0 -2.739922 -1.038553 0.043424 14 6 0 -1.750262 1.470463 -0.024423 15 1 0 -2.739923 1.038575 -0.043399 16 1 0 -1.762213 2.549896 -0.026600 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2176390 2.3558321 1.3603137 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6676523460 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_xylylene_minopt_test1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872905566941E-01 A.U. after 10 cycles NFock= 9 Conv=0.33D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004234 -0.000006890 -0.000007360 2 6 0.000004999 -0.000014724 0.000010571 3 6 0.000011093 0.000017565 0.000006213 4 6 -0.000011062 0.000003007 -0.000008749 5 6 0.000005777 0.000003753 0.000004298 6 6 0.000003797 -0.000000883 0.000004909 7 1 0.000000024 0.000002684 -0.000000646 8 1 0.000000990 -0.000003302 0.000001147 9 1 -0.000000830 -0.000001373 -0.000000916 10 1 -0.000001524 0.000000972 -0.000000744 11 6 -0.000000135 0.000013278 -0.000000738 12 1 -0.000001175 -0.000000319 -0.000001339 13 1 -0.000003382 -0.000001524 -0.000002433 14 6 -0.000000400 -0.000012034 -0.000000373 15 1 -0.000003984 0.000000687 -0.000004274 16 1 0.000000046 -0.000000895 0.000000435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017565 RMS 0.000005890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012480 RMS 0.000003445 Search for a local minimum. Step number 28 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 9 8 11 10 13 12 15 14 16 17 18 19 20 21 22 23 24 25 26 27 28 DE= -6.22D-08 DEPred=-5.24D-08 R= 1.19D+00 Trust test= 1.19D+00 RLast= 2.66D-02 DXMaxT set to 2.38D-01 ITU= 0 0 0 1 1 0 0 0 0 1 -1 1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00003 0.00859 0.01549 0.01706 0.01776 Eigenvalues --- 0.01930 0.02144 0.02161 0.02175 0.02293 Eigenvalues --- 0.02348 0.04360 0.04483 0.09425 0.12142 Eigenvalues --- 0.15391 0.16000 0.16014 0.16043 0.16190 Eigenvalues --- 0.17179 0.21562 0.21986 0.23960 0.24875 Eigenvalues --- 0.25267 0.32346 0.33720 0.33723 0.33931 Eigenvalues --- 0.34034 0.37016 0.37111 0.37693 0.40047 Eigenvalues --- 0.42470 0.44892 0.46587 0.48821 0.62631 Eigenvalues --- 0.74529 0.83453 Eigenvalue 1 is 3.41D-05 Eigenvector: D12 D10 D11 D9 D19 1 -0.38444 -0.35661 -0.35560 -0.32777 0.26043 D2 D20 D4 D1 D17 1 0.25990 0.23999 0.23905 0.23284 0.23239 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-1.43460903D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.77678 -0.62041 -0.37826 0.32420 -0.10231 Iteration 1 RMS(Cart)= 0.00603571 RMS(Int)= 0.00001367 Iteration 2 RMS(Cart)= 0.00001440 RMS(Int)= 0.00001100 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78435 0.00000 0.00000 0.00000 0.00000 2.78435 R2 2.54500 0.00000 -0.00001 -0.00001 -0.00001 2.54499 R3 2.05986 0.00000 0.00001 -0.00001 0.00000 2.05986 R4 2.81085 0.00001 0.00005 -0.00002 0.00002 2.81087 R5 2.53901 -0.00001 0.00001 -0.00001 0.00000 2.53901 R6 2.78435 0.00001 -0.00001 0.00001 0.00000 2.78435 R7 2.53902 -0.00001 0.00001 -0.00001 0.00000 2.53902 R8 2.54500 -0.00001 -0.00001 -0.00001 -0.00001 2.54499 R9 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R10 2.75560 0.00000 -0.00002 -0.00001 -0.00001 2.75559 R11 2.05731 0.00000 0.00001 0.00000 0.00001 2.05732 R12 2.05731 0.00000 0.00001 -0.00001 0.00001 2.05732 R13 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R14 2.04083 0.00000 -0.00001 0.00000 -0.00001 2.04082 R15 2.04083 -0.00001 -0.00001 0.00000 -0.00001 2.04082 R16 2.03996 0.00000 -0.00001 0.00000 0.00000 2.03996 A1 2.13212 0.00000 0.00006 -0.00001 0.00003 2.13215 A2 2.03052 0.00000 -0.00004 0.00002 -0.00001 2.03051 A3 2.12054 0.00000 -0.00003 -0.00001 -0.00002 2.12052 A4 2.04464 0.00000 0.00009 0.00001 0.00005 2.04469 A5 2.09620 0.00001 -0.00007 0.00001 -0.00003 2.09617 A6 2.14234 -0.00001 -0.00002 -0.00002 -0.00002 2.14232 A7 2.04465 0.00000 0.00010 0.00000 0.00005 2.04470 A8 2.14234 -0.00001 -0.00002 -0.00002 -0.00002 2.14232 A9 2.09620 0.00001 -0.00007 0.00002 -0.00003 2.09617 A10 2.13212 0.00000 0.00007 0.00000 0.00004 2.13215 A11 2.03054 0.00000 -0.00005 0.00001 -0.00002 2.03052 A12 2.12053 0.00000 -0.00002 -0.00001 -0.00002 2.12051 A13 2.10621 0.00000 0.00002 0.00000 0.00001 2.10622 A14 2.12942 0.00000 0.00001 -0.00001 0.00001 2.12943 A15 2.04756 0.00000 -0.00002 0.00000 -0.00002 2.04754 A16 2.10620 0.00000 0.00002 0.00000 0.00001 2.10622 A17 2.12942 0.00000 0.00000 -0.00001 0.00000 2.12943 A18 2.04756 0.00000 -0.00002 0.00000 -0.00002 2.04754 A19 2.15344 0.00000 -0.00001 0.00000 -0.00001 2.15342 A20 2.15866 0.00000 0.00003 -0.00002 0.00001 2.15867 A21 1.97109 0.00000 -0.00002 0.00002 0.00000 1.97109 A22 2.15867 0.00000 -0.00002 0.00002 0.00000 2.15867 A23 2.15341 0.00000 0.00004 -0.00004 0.00000 2.15341 A24 1.97111 0.00000 -0.00002 0.00002 0.00000 1.97111 D1 0.02310 0.00000 -0.00580 -0.00013 -0.00593 0.01718 D2 -3.11582 0.00000 -0.00649 -0.00009 -0.00658 -3.12241 D3 -3.12056 0.00000 -0.00529 -0.00009 -0.00538 -3.12594 D4 0.02369 0.00000 -0.00599 -0.00005 -0.00604 0.01766 D5 -0.00174 0.00000 0.00045 0.00005 0.00050 -0.00124 D6 3.13963 0.00000 0.00051 0.00005 0.00055 3.14018 D7 -3.14115 0.00000 -0.00009 0.00001 -0.00008 -3.14122 D8 0.00021 0.00000 -0.00003 0.00000 -0.00002 0.00019 D9 -0.03257 0.00000 0.00818 0.00012 0.00830 -0.02427 D10 3.10627 0.00000 0.00889 0.00010 0.00899 3.11527 D11 3.10628 0.00000 0.00890 0.00008 0.00898 3.11526 D12 -0.03806 0.00000 0.00961 0.00006 0.00967 -0.02839 D13 -0.00304 0.00000 0.00079 -0.00002 0.00076 -0.00228 D14 3.13765 0.00000 0.00101 -0.00001 0.00100 3.13865 D15 3.14137 0.00000 0.00005 0.00002 0.00007 3.14144 D16 -0.00113 0.00000 0.00027 0.00003 0.00031 -0.00082 D17 0.02305 0.00000 -0.00581 -0.00004 -0.00585 0.01720 D18 -3.12060 0.00000 -0.00530 -0.00003 -0.00533 -3.12593 D19 -3.11587 0.00000 -0.00650 -0.00002 -0.00653 -3.12239 D20 0.02366 0.00000 -0.00599 -0.00001 -0.00600 0.01766 D21 -0.00112 0.00000 0.00025 0.00004 0.00029 -0.00082 D22 3.14137 0.00000 0.00003 0.00003 0.00007 3.14144 D23 3.13765 0.00000 0.00098 0.00003 0.00101 3.13866 D24 -0.00305 0.00000 0.00076 0.00002 0.00078 -0.00227 D25 -0.00168 0.00000 0.00046 -0.00004 0.00042 -0.00126 D26 3.13966 0.00000 0.00052 -0.00003 0.00050 3.14016 D27 -3.14111 0.00000 -0.00008 -0.00005 -0.00013 -3.14124 D28 0.00024 0.00000 -0.00001 -0.00004 -0.00005 0.00018 D29 -0.00976 0.00000 0.00242 0.00003 0.00245 -0.00731 D30 3.13206 0.00000 0.00236 0.00004 0.00240 3.13446 D31 3.13207 0.00000 0.00236 0.00002 0.00238 3.13445 D32 -0.00930 0.00000 0.00230 0.00003 0.00233 -0.00697 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.015767 0.001800 NO RMS Displacement 0.006036 0.001200 NO Predicted change in Energy=-3.411442D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.226833 -2.781246 -1.532978 2 6 0 2.162367 -1.953866 -0.751205 3 6 0 2.073183 -0.479374 -0.925635 4 6 0 1.078468 0.024865 -1.888562 5 6 0 0.263193 -0.798753 -2.574652 6 6 0 0.336636 -2.243136 -2.388385 7 1 0 1.293472 -3.858946 -1.383676 8 1 0 1.034785 1.106406 -2.017132 9 1 0 -0.471821 -0.423316 -3.284609 10 1 0 -0.352605 -2.857004 -2.965751 11 6 0 3.048634 -2.535785 0.074102 12 1 0 3.122196 -3.604338 0.208636 13 1 0 3.761363 -1.986384 0.671164 14 6 0 2.850677 0.381071 -0.247127 15 1 0 3.595255 0.075635 0.473025 16 1 0 2.794750 1.452578 -0.365717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473415 0.000000 3 C 2.526616 1.487449 0.000000 4 C 2.832439 2.526617 1.473413 0.000000 5 C 2.438025 2.875084 2.469276 1.346751 0.000000 6 C 1.346750 2.469277 2.875081 2.438025 1.458195 7 H 1.090032 2.187311 3.498465 3.922387 3.441610 8 H 3.922387 3.498467 2.187312 1.090032 2.129744 9 H 3.393151 3.962281 3.470584 2.133825 1.088687 10 H 2.133824 3.470585 3.962279 3.393151 2.183705 11 C 2.441703 1.343588 2.485921 3.780281 4.218039 12 H 2.702425 2.136967 3.486029 4.663280 4.877694 13 H 3.451651 2.140322 2.769620 4.218441 4.917620 14 C 3.780282 2.485919 1.343590 2.441703 3.674837 15 H 4.218441 2.769617 2.140324 3.451650 4.599513 16 H 4.663274 3.486024 2.136961 2.702414 4.044337 6 7 8 9 10 6 C 0.000000 7 H 2.129746 0.000000 8 H 3.441609 5.012275 0.000000 9 H 2.183705 4.305039 2.493273 0.000000 10 H 1.088687 2.493275 4.305038 2.457381 0.000000 11 C 3.674836 2.637512 4.657724 5.304439 4.572999 12 H 4.044346 2.438138 5.612703 5.936214 4.765448 13 H 4.599513 3.717438 4.922043 6.000931 5.559665 14 C 4.218039 4.657722 2.637516 4.573000 5.304438 15 H 4.917618 4.922040 3.717441 5.559665 6.000930 16 H 4.877685 5.612696 2.438130 4.765437 5.936204 11 12 13 14 15 11 C 0.000000 12 H 1.079499 0.000000 13 H 1.079957 1.800067 0.000000 14 C 2.941160 4.020563 2.697675 0.000000 15 H 2.697675 3.719663 2.078166 1.079956 0.000000 16 H 4.020564 5.099951 3.719667 1.079499 1.800074 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.690529 -1.416153 -0.013809 2 6 0 -0.620412 -0.743723 0.001099 3 6 0 -0.620407 0.743725 -0.001100 4 6 0 0.690533 1.416151 0.013819 5 6 0 1.848803 0.729035 0.009287 6 6 0 1.848800 -0.729041 -0.009293 7 1 0 0.674941 -2.505990 -0.027297 8 1 0 0.674952 2.505988 0.027319 9 1 0 2.816089 1.228539 0.019019 10 1 0 2.816084 -1.228548 -0.019033 11 6 0 -1.750360 -1.470464 0.018214 12 1 0 -1.762346 -2.549896 0.019840 13 1 0 -2.740097 -1.038575 0.032362 14 6 0 -1.750355 1.470470 -0.018216 15 1 0 -2.740093 1.038583 -0.032367 16 1 0 -1.762326 2.549901 -0.019845 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2177994 2.3558203 1.3602227 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6674774218 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_xylylene_minopt_test1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872905191456E-01 A.U. after 9 cycles NFock= 8 Conv=0.83D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002325 -0.000006336 -0.000001136 2 6 0.000005500 -0.000004839 0.000004022 3 6 0.000006789 0.000006524 0.000005463 4 6 -0.000005079 0.000005047 -0.000003927 5 6 0.000000272 -0.000000790 0.000000110 6 6 -0.000000792 0.000001033 -0.000000806 7 1 0.000000110 0.000001478 0.000000068 8 1 0.000000562 -0.000001327 0.000000594 9 1 -0.000000138 -0.000000462 0.000000252 10 1 0.000000237 0.000000458 -0.000000481 11 6 -0.000000890 0.000005990 0.000000110 12 1 -0.000000332 -0.000000376 -0.000000537 13 1 -0.000001645 -0.000000213 -0.000001265 14 6 -0.000001233 -0.000006616 -0.000001274 15 1 -0.000001372 0.000000052 -0.000001444 16 1 0.000000337 0.000000377 0.000000250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006789 RMS 0.000002898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006521 RMS 0.000001841 Search for a local minimum. Step number 29 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 9 8 11 10 13 12 15 14 16 17 18 19 20 21 22 23 24 25 26 27 28 29 DE= -3.75D-08 DEPred=-3.41D-08 R= 1.10D+00 Trust test= 1.10D+00 RLast= 2.52D-02 DXMaxT set to 2.38D-01 ITU= 0 0 0 0 1 1 0 0 0 0 1 -1 1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00002 0.00879 0.01550 0.01662 0.01782 Eigenvalues --- 0.01911 0.02152 0.02166 0.02176 0.02300 Eigenvalues --- 0.02369 0.04326 0.04483 0.09346 0.11116 Eigenvalues --- 0.15270 0.15999 0.16002 0.16044 0.16189 Eigenvalues --- 0.17154 0.21313 0.21983 0.23884 0.24872 Eigenvalues --- 0.25313 0.32450 0.33660 0.33721 0.33838 Eigenvalues --- 0.34000 0.36154 0.37095 0.37201 0.39744 Eigenvalues --- 0.42511 0.44763 0.46474 0.49025 0.62914 Eigenvalues --- 0.74050 0.82487 Eigenvalue 1 is 2.46D-05 Eigenvector: D12 D11 D10 D9 D2 1 -0.38442 -0.35641 -0.35602 -0.32801 0.25995 D19 D4 D20 D17 D1 1 0.25984 0.23945 0.23906 0.23261 0.23234 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-4.11413787D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.85811 -0.65714 -0.21032 0.06151 -0.05216 Iteration 1 RMS(Cart)= 0.00755713 RMS(Int)= 0.00001597 Iteration 2 RMS(Cart)= 0.00002259 RMS(Int)= 0.00000967 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000967 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78435 0.00000 -0.00001 0.00001 0.00000 2.78435 R2 2.54499 0.00000 -0.00001 0.00001 0.00001 2.54500 R3 2.05986 0.00000 0.00000 0.00000 0.00000 2.05987 R4 2.81087 0.00000 0.00003 -0.00001 0.00001 2.81089 R5 2.53901 -0.00001 0.00000 0.00000 0.00001 2.53902 R6 2.78435 0.00001 -0.00001 0.00001 0.00000 2.78434 R7 2.53902 -0.00001 0.00001 0.00000 0.00000 2.53902 R8 2.54499 0.00000 -0.00001 0.00002 0.00001 2.54500 R9 2.05986 0.00000 0.00001 0.00000 0.00001 2.05987 R10 2.75559 0.00000 -0.00002 0.00000 -0.00001 2.75558 R11 2.05732 0.00000 0.00001 0.00000 0.00000 2.05732 R12 2.05732 0.00000 0.00001 0.00000 0.00000 2.05732 R13 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R14 2.04082 0.00000 0.00000 0.00000 0.00000 2.04082 R15 2.04082 0.00000 -0.00001 0.00001 0.00000 2.04083 R16 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 A1 2.13215 0.00000 0.00006 0.00000 0.00003 2.13219 A2 2.03051 0.00000 -0.00002 0.00000 -0.00001 2.03050 A3 2.12052 0.00000 -0.00003 0.00000 -0.00002 2.12050 A4 2.04469 0.00000 0.00008 0.00000 0.00004 2.04474 A5 2.09617 0.00000 -0.00006 -0.00001 -0.00004 2.09612 A6 2.14232 0.00000 -0.00002 0.00000 0.00000 2.14232 A7 2.04470 0.00000 0.00008 0.00001 0.00004 2.04474 A8 2.14232 0.00000 -0.00003 0.00001 0.00000 2.14232 A9 2.09617 0.00000 -0.00005 -0.00001 -0.00004 2.09613 A10 2.13215 0.00000 0.00006 0.00000 0.00004 2.13219 A11 2.03052 0.00000 -0.00002 0.00000 -0.00002 2.03050 A12 2.12051 0.00000 -0.00004 0.00001 -0.00002 2.12049 A13 2.10622 0.00000 0.00001 0.00000 0.00000 2.10622 A14 2.12943 0.00000 0.00000 0.00000 0.00000 2.12943 A15 2.04754 0.00000 -0.00001 0.00000 0.00000 2.04754 A16 2.10622 0.00000 0.00001 0.00000 0.00000 2.10622 A17 2.12943 0.00000 0.00000 0.00000 0.00000 2.12942 A18 2.04754 0.00000 -0.00001 0.00000 0.00000 2.04754 A19 2.15342 0.00000 0.00000 0.00000 0.00000 2.15343 A20 2.15867 0.00000 0.00002 -0.00001 0.00001 2.15868 A21 1.97109 0.00000 -0.00002 0.00001 -0.00001 1.97108 A22 2.15867 0.00000 0.00000 0.00000 0.00000 2.15867 A23 2.15341 0.00000 0.00000 0.00001 0.00001 2.15342 A24 1.97111 0.00000 0.00000 -0.00001 -0.00001 1.97110 D1 0.01718 0.00000 -0.00713 -0.00018 -0.00730 0.00987 D2 -3.12241 0.00000 -0.00792 -0.00025 -0.00818 -3.13058 D3 -3.12594 0.00000 -0.00647 -0.00019 -0.00666 -3.13260 D4 0.01766 0.00000 -0.00727 -0.00026 -0.00753 0.01013 D5 -0.00124 0.00000 0.00050 0.00002 0.00051 -0.00072 D6 3.14018 0.00000 0.00062 -0.00002 0.00060 3.14078 D7 -3.14122 0.00000 -0.00019 0.00003 -0.00016 -3.14139 D8 0.00019 0.00000 -0.00007 -0.00001 -0.00008 0.00011 D9 -0.02427 0.00000 0.01012 0.00024 0.01035 -0.01392 D10 3.11527 0.00000 0.01099 0.00025 0.01125 3.12651 D11 3.11526 0.00000 0.01093 0.00031 0.01125 3.12651 D12 -0.02839 0.00000 0.01181 0.00033 0.01214 -0.01625 D13 -0.00228 0.00000 0.00093 0.00006 0.00099 -0.00129 D14 3.13865 0.00000 0.00122 0.00005 0.00127 3.13992 D15 3.14144 0.00000 0.00009 -0.00002 0.00006 3.14150 D16 -0.00082 0.00000 0.00038 -0.00003 0.00035 -0.00047 D17 0.01720 0.00000 -0.00722 -0.00015 -0.00737 0.00983 D18 -3.12593 0.00000 -0.00657 -0.00014 -0.00671 -3.13264 D19 -3.12239 0.00000 -0.00807 -0.00017 -0.00824 -3.13063 D20 0.01766 0.00000 -0.00742 -0.00015 -0.00758 0.01009 D21 -0.00082 0.00000 0.00034 0.00000 0.00035 -0.00047 D22 3.14144 0.00000 0.00007 -0.00001 0.00006 3.14150 D23 3.13866 0.00000 0.00125 0.00002 0.00127 3.13992 D24 -0.00227 0.00000 0.00097 0.00001 0.00098 -0.00129 D25 -0.00126 0.00000 0.00059 -0.00001 0.00058 -0.00068 D26 3.14016 0.00000 0.00067 -0.00002 0.00065 3.14081 D27 -3.14124 0.00000 -0.00009 -0.00002 -0.00011 -3.14135 D28 0.00018 0.00000 -0.00001 -0.00004 -0.00005 0.00013 D29 -0.00731 0.00000 0.00302 0.00008 0.00310 -0.00421 D30 3.13446 0.00000 0.00290 0.00011 0.00301 3.13747 D31 3.13445 0.00000 0.00294 0.00010 0.00303 3.13749 D32 -0.00697 0.00000 0.00282 0.00013 0.00295 -0.00402 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.019617 0.001800 NO RMS Displacement 0.007557 0.001200 NO Predicted change in Energy=-2.424200D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.230641 -2.781570 -1.537208 2 6 0 2.161973 -1.953844 -0.750799 3 6 0 2.073547 -0.479397 -0.926059 4 6 0 1.074563 0.025176 -1.884379 5 6 0 0.260550 -0.798540 -2.571855 6 6 0 0.339209 -2.243366 -2.391276 7 1 0 1.301041 -3.859598 -1.392044 8 1 0 1.027050 1.107043 -2.008809 9 1 0 -0.477213 -0.422857 -3.278828 10 1 0 -0.347277 -2.857484 -2.971654 11 6 0 3.043310 -2.535417 0.080017 12 1 0 3.116314 -3.603933 0.215166 13 1 0 3.752063 -1.985742 0.681545 14 6 0 2.856098 0.380721 -0.252967 15 1 0 3.604778 0.075022 0.462809 16 1 0 2.800740 1.452190 -0.372164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473413 0.000000 3 C 2.526656 1.487457 0.000000 4 C 2.832439 2.526655 1.473411 0.000000 5 C 2.438027 2.875131 2.469303 1.346755 0.000000 6 C 1.346754 2.469303 2.875131 2.438027 1.458190 7 H 1.090034 2.187304 3.498524 3.922392 3.441606 8 H 3.922393 3.498523 2.187303 1.090035 2.129739 9 H 3.393160 3.962342 3.470605 2.133830 1.088689 10 H 2.133829 3.470605 3.962342 3.393159 2.183700 11 C 2.441675 1.343592 2.485930 3.780404 4.218166 12 H 2.702380 2.136972 3.486041 4.663397 4.877817 13 H 3.451633 2.140330 2.769636 4.218621 4.917796 14 C 3.780405 2.485928 1.343593 2.441676 3.674883 15 H 4.218615 2.769627 2.140328 3.451633 4.599583 16 H 4.663395 3.486037 2.136969 2.702378 4.044378 6 7 8 9 10 6 C 0.000000 7 H 2.129740 0.000000 8 H 3.441605 5.012284 0.000000 9 H 2.183700 4.305036 2.493261 0.000000 10 H 1.088689 2.493262 4.305035 2.457367 0.000000 11 C 3.674880 2.637408 4.657898 5.304605 4.573019 12 H 4.044378 2.437971 5.612876 5.936385 4.765445 13 H 4.599584 3.717339 4.922298 6.001161 5.559711 14 C 4.218166 4.657897 2.637412 4.573022 5.304606 15 H 4.917791 4.922288 3.717344 5.559711 6.001156 16 H 4.877815 5.612873 2.437972 4.765445 5.936384 11 12 13 14 15 11 C 0.000000 12 H 1.079500 0.000000 13 H 1.079958 1.800063 0.000000 14 C 2.941052 4.020488 2.697446 0.000000 15 H 2.697438 3.719494 2.077568 1.079958 0.000000 16 H 4.020487 5.099894 3.719502 1.079499 1.800069 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.690571 -1.416198 -0.007923 2 6 0 -0.620404 -0.743727 0.000631 3 6 0 -0.620403 0.743730 -0.000639 4 6 0 0.690572 1.416197 0.007903 5 6 0 1.848849 0.729075 0.005337 6 6 0 1.848847 -0.729077 -0.005321 7 1 0 0.675009 -2.506093 -0.015667 8 1 0 0.675014 2.506093 0.015611 9 1 0 2.816141 1.228633 0.010940 10 1 0 2.816138 -1.228637 -0.010907 11 6 0 -1.750431 -1.470488 0.010441 12 1 0 -1.762418 -2.549922 0.011377 13 1 0 -2.740246 -1.038621 0.018548 14 6 0 -1.750431 1.470490 -0.010431 15 1 0 -2.740244 1.038616 -0.018523 16 1 0 -1.762415 2.549922 -0.011370 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179075 2.3558072 1.3601404 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6670696835 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_xylylene_minopt_test1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872904920010E-01 A.U. after 10 cycles NFock= 9 Conv=0.32D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005137 -0.000002761 -0.000005647 2 6 0.000002678 0.000000112 0.000003937 3 6 0.000005092 0.000000513 0.000003666 4 6 -0.000007281 0.000001502 -0.000006588 5 6 0.000003119 0.000001043 0.000003657 6 6 0.000002993 0.000000080 0.000002427 7 1 -0.000000271 0.000001560 -0.000000177 8 1 0.000000551 -0.000001913 -0.000000199 9 1 0.000000401 -0.000000202 0.000001220 10 1 0.000001047 0.000000501 0.000000352 11 6 0.000000318 0.000003840 0.000000350 12 1 -0.000000602 0.000000280 -0.000000658 13 1 -0.000001401 0.000000461 -0.000001347 14 6 -0.000000057 -0.000005015 0.000000469 15 1 -0.000001357 -0.000000206 -0.000001257 16 1 -0.000000094 0.000000205 -0.000000205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007281 RMS 0.000002600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005418 RMS 0.000001824 Search for a local minimum. Step number 30 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 9 8 11 10 13 12 15 14 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 DE= -2.71D-08 DEPred=-2.42D-08 R= 1.12D+00 Trust test= 1.12D+00 RLast= 3.16D-02 DXMaxT set to 2.38D-01 ITU= 0 0 0 0 0 1 1 0 0 0 0 1 -1 1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00002 0.00888 0.01548 0.01633 0.01790 Eigenvalues --- 0.01905 0.02153 0.02172 0.02177 0.02295 Eigenvalues --- 0.02377 0.04328 0.04486 0.09348 0.10863 Eigenvalues --- 0.15236 0.15994 0.16003 0.16044 0.16189 Eigenvalues --- 0.17121 0.21175 0.21975 0.23611 0.24822 Eigenvalues --- 0.24970 0.32546 0.33278 0.33722 0.33760 Eigenvalues --- 0.33985 0.35494 0.37074 0.37174 0.39619 Eigenvalues --- 0.42511 0.44728 0.46444 0.49969 0.62973 Eigenvalues --- 0.73758 0.82487 Eigenvalue 1 is 1.84D-05 Eigenvector: D12 D10 D11 D9 D19 1 -0.38394 -0.35657 -0.35593 -0.32856 0.26042 D2 D20 D4 D17 D1 1 0.25903 0.23964 0.23808 0.23319 0.23242 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-3.91814057D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.09335 0.60280 -0.64222 -0.04880 -0.00514 Iteration 1 RMS(Cart)= 0.00540529 RMS(Int)= 0.00000976 Iteration 2 RMS(Cart)= 0.00001155 RMS(Int)= 0.00000728 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000728 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78435 0.00000 0.00000 0.00001 0.00000 2.78435 R2 2.54500 0.00000 -0.00001 0.00000 -0.00001 2.54499 R3 2.05987 0.00000 0.00000 0.00000 0.00000 2.05987 R4 2.81089 0.00000 0.00002 -0.00002 0.00000 2.81089 R5 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R6 2.78434 0.00000 0.00000 0.00001 0.00000 2.78435 R7 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R8 2.54500 -0.00001 -0.00001 0.00000 -0.00001 2.54499 R9 2.05987 0.00000 0.00000 0.00000 0.00000 2.05987 R10 2.75558 0.00000 -0.00001 0.00000 0.00000 2.75558 R11 2.05732 0.00000 0.00000 -0.00001 0.00000 2.05732 R12 2.05732 0.00000 0.00001 -0.00001 0.00000 2.05732 R13 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R14 2.04082 0.00000 0.00000 0.00000 0.00000 2.04082 R15 2.04083 0.00000 0.00000 0.00000 0.00000 2.04083 R16 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 A1 2.13219 0.00000 0.00003 0.00000 0.00001 2.13220 A2 2.03050 0.00000 -0.00001 0.00000 0.00000 2.03050 A3 2.12050 0.00000 -0.00002 0.00000 -0.00001 2.12049 A4 2.04474 0.00000 0.00005 0.00000 0.00002 2.04476 A5 2.09612 0.00000 -0.00003 0.00000 -0.00001 2.09611 A6 2.14232 0.00000 -0.00002 0.00000 -0.00001 2.14232 A7 2.04474 0.00000 0.00004 0.00000 0.00002 2.04476 A8 2.14232 0.00000 -0.00002 0.00000 0.00000 2.14232 A9 2.09613 0.00000 -0.00003 0.00000 -0.00001 2.09611 A10 2.13219 0.00000 0.00003 -0.00001 0.00001 2.13220 A11 2.03050 0.00000 -0.00002 0.00000 0.00000 2.03050 A12 2.12049 0.00000 -0.00001 0.00000 -0.00001 2.12049 A13 2.10622 0.00000 0.00001 0.00000 0.00000 2.10622 A14 2.12943 0.00000 0.00000 -0.00001 0.00000 2.12942 A15 2.04754 0.00000 -0.00001 0.00001 0.00000 2.04754 A16 2.10622 0.00000 0.00001 0.00000 0.00000 2.10623 A17 2.12942 0.00000 0.00000 -0.00001 0.00000 2.12942 A18 2.04754 0.00000 -0.00001 0.00001 0.00000 2.04754 A19 2.15343 0.00000 -0.00001 0.00000 0.00000 2.15342 A20 2.15868 0.00000 0.00001 -0.00001 0.00000 2.15867 A21 1.97108 0.00000 0.00000 0.00001 0.00001 1.97109 A22 2.15867 0.00000 0.00000 0.00000 0.00000 2.15867 A23 2.15342 0.00000 0.00000 0.00000 0.00000 2.15342 A24 1.97110 0.00000 0.00000 0.00000 0.00000 1.97110 D1 0.00987 0.00000 -0.00521 -0.00006 -0.00527 0.00460 D2 -3.13058 0.00000 -0.00580 -0.00008 -0.00588 -3.13646 D3 -3.13260 0.00000 -0.00473 -0.00006 -0.00480 -3.13740 D4 0.01013 0.00000 -0.00532 -0.00008 -0.00540 0.00473 D5 -0.00072 0.00000 0.00042 -0.00002 0.00040 -0.00032 D6 3.14078 0.00000 0.00048 -0.00002 0.00046 3.14123 D7 -3.14139 0.00000 -0.00008 -0.00002 -0.00010 -3.14149 D8 0.00011 0.00000 -0.00003 -0.00002 -0.00004 0.00007 D9 -0.01392 0.00000 0.00732 0.00010 0.00742 -0.00649 D10 3.12651 0.00000 0.00794 0.00010 0.00804 3.13455 D11 3.12651 0.00000 0.00793 0.00012 0.00805 3.13455 D12 -0.01625 0.00000 0.00854 0.00012 0.00866 -0.00759 D13 -0.00129 0.00000 0.00068 0.00001 0.00069 -0.00061 D14 3.13992 0.00000 0.00089 0.00000 0.00089 3.14081 D15 3.14150 0.00000 0.00006 -0.00001 0.00005 3.14155 D16 -0.00047 0.00000 0.00026 -0.00001 0.00025 -0.00022 D17 0.00983 0.00000 -0.00517 -0.00007 -0.00524 0.00458 D18 -3.13264 0.00000 -0.00471 -0.00006 -0.00477 -3.13741 D19 -3.13063 0.00000 -0.00577 -0.00007 -0.00584 -3.13648 D20 0.01009 0.00000 -0.00531 -0.00006 -0.00537 0.00471 D21 -0.00047 0.00000 0.00026 0.00000 0.00026 -0.00022 D22 3.14150 0.00000 0.00005 -0.00001 0.00005 3.14155 D23 3.13992 0.00000 0.00089 0.00000 0.00089 3.14081 D24 -0.00129 0.00000 0.00069 -0.00001 0.00068 -0.00060 D25 -0.00068 0.00000 0.00038 -0.00002 0.00037 -0.00031 D26 3.14081 0.00000 0.00045 -0.00001 0.00044 3.14124 D27 -3.14135 0.00000 -0.00011 -0.00002 -0.00013 -3.14148 D28 0.00013 0.00000 -0.00004 -0.00002 -0.00006 0.00007 D29 -0.00421 0.00000 0.00217 0.00007 0.00223 -0.00198 D30 3.13747 0.00000 0.00212 0.00006 0.00218 3.13965 D31 3.13749 0.00000 0.00211 0.00006 0.00217 3.13965 D32 -0.00402 0.00000 0.00205 0.00006 0.00211 -0.00191 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.013973 0.001800 NO RMS Displacement 0.005405 0.001200 NO Predicted change in Energy=-8.808384D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.233389 -2.781786 -1.540240 2 6 0 2.161694 -1.953826 -0.750507 3 6 0 2.073819 -0.479418 -0.926368 4 6 0 1.071793 0.025386 -1.881387 5 6 0 0.258663 -0.798395 -2.569821 6 6 0 0.341061 -2.243515 -2.393325 7 1 0 1.306497 -3.860030 -1.398051 8 1 0 1.021571 1.107464 -2.002873 9 1 0 -0.481075 -0.422553 -3.274642 10 1 0 -0.343462 -2.857792 -2.975849 11 6 0 3.039483 -2.535143 0.084239 12 1 0 3.112082 -3.603631 0.219831 13 1 0 3.745366 -1.985259 0.688939 14 6 0 2.859958 0.380453 -0.257152 15 1 0 3.611539 0.074555 0.455492 16 1 0 2.805007 1.451894 -0.376788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473413 0.000000 3 C 2.526669 1.487457 0.000000 4 C 2.832438 2.526668 1.473412 0.000000 5 C 2.438025 2.875144 2.469306 1.346751 0.000000 6 C 1.346751 2.469306 2.875143 2.438024 1.458188 7 H 1.090034 2.187302 3.498543 3.922392 3.441600 8 H 3.922392 3.498543 2.187301 1.090034 2.129732 9 H 3.393157 3.962358 3.470606 2.133825 1.088688 10 H 2.133825 3.470606 3.962358 3.393156 2.183696 11 C 2.441668 1.343594 2.485928 3.780449 4.218209 12 H 2.702363 2.136972 3.486039 4.663438 4.877858 13 H 3.451626 2.140330 2.769629 4.218680 4.917851 14 C 3.780449 2.485927 1.343594 2.441668 3.674895 15 H 4.218676 2.769623 2.140329 3.451627 4.599602 16 H 4.663437 3.486036 2.136970 2.702364 4.044386 6 7 8 9 10 6 C 0.000000 7 H 2.129732 0.000000 8 H 3.441599 5.012285 0.000000 9 H 2.183696 4.305027 2.493250 0.000000 10 H 1.088689 2.493250 4.305026 2.457357 0.000000 11 C 3.674894 2.637376 4.657960 5.304663 4.573025 12 H 4.044385 2.437913 5.612937 5.936444 4.765441 13 H 4.599602 3.717308 4.922383 6.001236 5.559721 14 C 4.218208 4.657960 2.637376 4.573026 5.304662 15 H 4.917848 4.922377 3.717310 5.559722 6.001232 16 H 4.877857 5.612936 2.437915 4.765443 5.936444 11 12 13 14 15 11 C 0.000000 12 H 1.079501 0.000000 13 H 1.079956 1.800067 0.000000 14 C 2.940999 4.020448 2.697337 0.000000 15 H 2.697332 3.719414 2.077315 1.079958 0.000000 16 H 4.020446 5.099860 3.719417 1.079499 1.800068 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.690588 -1.416215 -0.003694 2 6 0 -0.620400 -0.743727 0.000295 3 6 0 -0.620399 0.743729 -0.000297 4 6 0 0.690591 1.416214 0.003688 5 6 0 1.848863 0.729088 0.002492 6 6 0 1.848861 -0.729091 -0.002487 7 1 0 0.675038 -2.506132 -0.007306 8 1 0 0.675043 2.506131 0.007289 9 1 0 2.816157 1.228666 0.005123 10 1 0 2.816155 -1.228670 -0.005113 11 6 0 -1.750461 -1.470490 0.004873 12 1 0 -1.762448 -2.549925 0.005310 13 1 0 -2.740301 -1.038622 0.008657 14 6 0 -1.750459 1.470493 -0.004871 15 1 0 -2.740298 1.038621 -0.008648 16 1 0 -1.762446 2.549925 -0.005310 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179619 2.3558059 1.3601125 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6670741893 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_xylylene_minopt_test1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872904822407E-01 A.U. after 9 cycles NFock= 8 Conv=0.71D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003229 -0.000003282 -0.000002527 2 6 0.000003785 0.000000038 0.000003149 3 6 0.000003253 0.000000604 0.000003651 4 6 -0.000003168 0.000003049 -0.000003751 5 6 0.000000861 -0.000001183 0.000000337 6 6 -0.000000050 0.000000885 0.000000657 7 1 0.000000010 0.000000911 0.000000081 8 1 0.000000339 -0.000001017 0.000000054 9 1 -0.000000210 0.000000052 0.000001007 10 1 0.000001027 0.000000149 -0.000000202 11 6 -0.000000844 0.000002115 -0.000000810 12 1 -0.000000248 0.000000725 -0.000000335 13 1 -0.000000612 0.000000561 -0.000000506 14 6 0.000000140 -0.000003748 0.000000167 15 1 -0.000000920 -0.000000213 -0.000000852 16 1 -0.000000135 0.000000354 -0.000000118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003785 RMS 0.000001711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003610 RMS 0.000001206 Search for a local minimum. Step number 31 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 9 8 11 10 13 12 15 14 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 DE= -9.76D-09 DEPred=-8.81D-09 R= 1.11D+00 Trust test= 1.11D+00 RLast= 2.26D-02 DXMaxT set to 2.38D-01 ITU= 0 0 0 0 0 0 1 1 0 0 0 0 1 -1 1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00001 0.00840 0.01548 0.01620 0.01795 Eigenvalues --- 0.01909 0.02155 0.02174 0.02181 0.02298 Eigenvalues --- 0.02392 0.04310 0.04485 0.09408 0.11069 Eigenvalues --- 0.15253 0.15982 0.16001 0.16046 0.16192 Eigenvalues --- 0.17045 0.21074 0.21969 0.23557 0.24840 Eigenvalues --- 0.24956 0.32378 0.33060 0.33722 0.33752 Eigenvalues --- 0.33975 0.35513 0.37084 0.37181 0.39610 Eigenvalues --- 0.42549 0.44692 0.46430 0.50251 0.63431 Eigenvalues --- 0.73479 0.81742 Eigenvalue 1 is 1.48D-05 Eigenvector: D12 D11 D10 D9 D19 1 -0.38431 -0.35621 -0.35618 -0.32807 0.25981 D2 D20 D4 D17 D1 1 0.25970 0.23920 0.23910 0.23249 0.23235 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-1.72429308D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.30027 -0.21956 0.09366 -0.16694 -0.00744 Iteration 1 RMS(Cart)= 0.00332573 RMS(Int)= 0.00000427 Iteration 2 RMS(Cart)= 0.00000437 RMS(Int)= 0.00000349 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000349 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78435 0.00000 0.00000 0.00001 0.00000 2.78435 R2 2.54499 0.00000 0.00000 0.00000 0.00000 2.54499 R3 2.05987 0.00000 0.00000 0.00000 0.00000 2.05986 R4 2.81089 0.00000 0.00001 0.00000 0.00000 2.81088 R5 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R6 2.78435 0.00000 0.00000 0.00001 0.00000 2.78435 R7 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R8 2.54499 0.00000 0.00000 0.00000 0.00000 2.54499 R9 2.05987 0.00000 0.00000 0.00000 0.00000 2.05986 R10 2.75558 0.00000 0.00000 0.00000 0.00000 2.75557 R11 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R12 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R13 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R14 2.04082 0.00000 0.00000 0.00000 0.00000 2.04082 R15 2.04083 0.00000 0.00000 0.00000 0.00000 2.04082 R16 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 A1 2.13220 0.00000 0.00001 0.00000 0.00000 2.13220 A2 2.03050 0.00000 0.00000 0.00000 0.00000 2.03050 A3 2.12049 0.00000 -0.00001 0.00000 0.00000 2.12049 A4 2.04476 0.00000 0.00002 0.00000 0.00001 2.04476 A5 2.09611 0.00000 -0.00001 0.00001 0.00000 2.09611 A6 2.14232 0.00000 -0.00001 -0.00001 -0.00001 2.14231 A7 2.04476 0.00000 0.00002 0.00000 0.00001 2.04476 A8 2.14232 0.00000 0.00000 -0.00001 -0.00001 2.14231 A9 2.09611 0.00000 -0.00001 0.00001 0.00000 2.09611 A10 2.13220 0.00000 0.00001 0.00000 0.00000 2.13220 A11 2.03050 0.00000 -0.00001 0.00000 0.00000 2.03050 A12 2.12049 0.00000 -0.00001 0.00000 0.00000 2.12049 A13 2.10622 0.00000 0.00000 0.00000 0.00000 2.10623 A14 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A15 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 A16 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A17 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A18 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 A19 2.15342 0.00000 0.00000 0.00000 0.00000 2.15342 A20 2.15867 0.00000 0.00000 -0.00001 0.00000 2.15867 A21 1.97109 0.00000 0.00000 0.00000 0.00000 1.97110 A22 2.15867 0.00000 0.00000 0.00000 0.00000 2.15867 A23 2.15342 0.00000 0.00000 0.00000 0.00000 2.15342 A24 1.97110 0.00000 0.00000 0.00000 0.00000 1.97110 D1 0.00460 0.00000 -0.00325 0.00002 -0.00323 0.00136 D2 -3.13646 0.00000 -0.00362 0.00001 -0.00361 -3.14008 D3 -3.13740 0.00000 -0.00296 0.00001 -0.00295 -3.14035 D4 0.00473 0.00000 -0.00333 0.00000 -0.00333 0.00140 D5 -0.00032 0.00000 0.00025 -0.00001 0.00024 -0.00008 D6 3.14123 0.00000 0.00029 -0.00002 0.00026 3.14150 D7 -3.14149 0.00000 -0.00006 0.00000 -0.00006 -3.14155 D8 0.00007 0.00000 -0.00002 -0.00001 -0.00004 0.00003 D9 -0.00649 0.00000 0.00458 -0.00002 0.00456 -0.00193 D10 3.13455 0.00000 0.00496 -0.00001 0.00495 3.13950 D11 3.13455 0.00000 0.00496 -0.00001 0.00495 3.13950 D12 -0.00759 0.00000 0.00534 -0.00001 0.00534 -0.00225 D13 -0.00061 0.00000 0.00043 0.00000 0.00043 -0.00018 D14 3.14081 0.00000 0.00055 0.00000 0.00055 3.14136 D15 3.14155 0.00000 0.00003 0.00000 0.00003 3.14158 D16 -0.00022 0.00000 0.00016 -0.00001 0.00015 -0.00007 D17 0.00458 0.00000 -0.00324 0.00002 -0.00322 0.00137 D18 -3.13741 0.00000 -0.00295 0.00001 -0.00293 -3.14035 D19 -3.13648 0.00000 -0.00361 0.00001 -0.00360 -3.14007 D20 0.00471 0.00000 -0.00332 0.00000 -0.00331 0.00140 D21 -0.00022 0.00000 0.00016 -0.00001 0.00015 -0.00007 D22 3.14155 0.00000 0.00003 0.00000 0.00003 3.14158 D23 3.14081 0.00000 0.00055 0.00000 0.00055 3.14136 D24 -0.00060 0.00000 0.00043 0.00000 0.00043 -0.00018 D25 -0.00031 0.00000 0.00023 -0.00001 0.00022 -0.00009 D26 3.14124 0.00000 0.00027 -0.00002 0.00025 3.14150 D27 -3.14148 0.00000 -0.00007 0.00000 -0.00007 -3.14155 D28 0.00007 0.00000 -0.00003 -0.00001 -0.00004 0.00003 D29 -0.00198 0.00000 0.00137 0.00001 0.00137 -0.00060 D30 3.13965 0.00000 0.00133 0.00002 0.00135 3.14100 D31 3.13965 0.00000 0.00133 0.00002 0.00135 3.14100 D32 -0.00191 0.00000 0.00130 0.00003 0.00132 -0.00058 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.008568 0.001800 NO RMS Displacement 0.003326 0.001200 NO Predicted change in Energy=-2.351587D-09 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4734 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3468 -DE/DX = 0.0 ! ! R3 R(1,7) 1.09 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4875 -DE/DX = 0.0 ! ! R5 R(2,11) 1.3436 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4734 -DE/DX = 0.0 ! ! R7 R(3,14) 1.3436 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3468 -DE/DX = 0.0 ! ! R9 R(4,8) 1.09 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4582 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0887 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0887 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0795 -DE/DX = 0.0 ! ! R14 R(11,13) 1.08 -DE/DX = 0.0 ! ! R15 R(14,15) 1.08 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0795 -DE/DX = 0.0 ! ! A1 A(2,1,6) 122.1658 -DE/DX = 0.0 ! ! A2 A(2,1,7) 116.3391 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.4951 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.1559 -DE/DX = 0.0 ! ! A5 A(1,2,11) 120.0984 -DE/DX = 0.0 ! ! A6 A(3,2,11) 122.7457 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.1559 -DE/DX = 0.0 ! ! A8 A(2,3,14) 122.7457 -DE/DX = 0.0 ! ! A9 A(4,3,14) 120.0985 -DE/DX = 0.0 ! ! A10 A(3,4,5) 122.1659 -DE/DX = 0.0 ! ! A11 A(3,4,8) 116.339 -DE/DX = 0.0 ! ! A12 A(5,4,8) 121.4951 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.6777 -DE/DX = 0.0 ! ! A14 A(4,5,9) 122.007 -DE/DX = 0.0 ! ! A15 A(6,5,9) 117.3153 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.6778 -DE/DX = 0.0 ! ! A17 A(1,6,10) 122.0069 -DE/DX = 0.0 ! ! A18 A(5,6,10) 117.3152 -DE/DX = 0.0 ! ! A19 A(2,11,12) 123.3819 -DE/DX = 0.0 ! ! A20 A(2,11,13) 123.6829 -DE/DX = 0.0 ! ! A21 A(12,11,13) 112.9352 -DE/DX = 0.0 ! ! A22 A(3,14,15) 123.6826 -DE/DX = 0.0 ! ! A23 A(3,14,16) 123.382 -DE/DX = 0.0 ! ! A24 A(15,14,16) 112.9354 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.2635 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) -179.706 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.7597 -DE/DX = 0.0 ! ! D4 D(7,1,2,11) 0.2707 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0186 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.9795 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.9942 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.0039 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.3719 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) 179.5967 -DE/DX = 0.0 ! ! D11 D(11,2,3,4) 179.5967 -DE/DX = 0.0 ! ! D12 D(11,2,3,14) -0.4347 -DE/DX = 0.0 ! ! D13 D(1,2,11,12) -0.0347 -DE/DX = 0.0 ! ! D14 D(1,2,11,13) 179.9551 -DE/DX = 0.0 ! ! D15 D(3,2,11,12) 179.9975 -DE/DX = 0.0 ! ! D16 D(3,2,11,13) -0.0127 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 0.2627 -DE/DX = 0.0 ! ! D18 D(2,3,4,8) -179.7604 -DE/DX = 0.0 ! ! D19 D(14,3,4,5) -179.7068 -DE/DX = 0.0 ! ! D20 D(14,3,4,8) 0.2701 -DE/DX = 0.0 ! ! D21 D(2,3,14,15) -0.0125 -DE/DX = 0.0 ! ! D22 D(2,3,14,16) 179.9977 -DE/DX = 0.0 ! ! D23 D(4,3,14,15) 179.9552 -DE/DX = 0.0 ! ! D24 D(4,3,14,16) -0.0346 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) -0.0178 -DE/DX = 0.0 ! ! D26 D(3,4,5,9) 179.98 -DE/DX = 0.0 ! ! D27 D(8,4,5,6) -179.9935 -DE/DX = 0.0 ! ! D28 D(8,4,5,9) 0.0043 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) -0.1132 -DE/DX = 0.0 ! ! D30 D(4,5,6,10) 179.8886 -DE/DX = 0.0 ! ! D31 D(9,5,6,1) 179.8889 -DE/DX = 0.0 ! ! D32 D(9,5,6,10) -0.1093 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.233389 -2.781786 -1.540240 2 6 0 2.161694 -1.953826 -0.750507 3 6 0 2.073819 -0.479418 -0.926368 4 6 0 1.071793 0.025386 -1.881387 5 6 0 0.258663 -0.798395 -2.569821 6 6 0 0.341061 -2.243515 -2.393325 7 1 0 1.306497 -3.860030 -1.398051 8 1 0 1.021571 1.107464 -2.002873 9 1 0 -0.481075 -0.422553 -3.274642 10 1 0 -0.343462 -2.857792 -2.975849 11 6 0 3.039483 -2.535143 0.084239 12 1 0 3.112082 -3.603631 0.219831 13 1 0 3.745366 -1.985259 0.688939 14 6 0 2.859958 0.380453 -0.257152 15 1 0 3.611539 0.074555 0.455492 16 1 0 2.805007 1.451894 -0.376788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473413 0.000000 3 C 2.526669 1.487457 0.000000 4 C 2.832438 2.526668 1.473412 0.000000 5 C 2.438025 2.875144 2.469306 1.346751 0.000000 6 C 1.346751 2.469306 2.875143 2.438024 1.458188 7 H 1.090034 2.187302 3.498543 3.922392 3.441600 8 H 3.922392 3.498543 2.187301 1.090034 2.129732 9 H 3.393157 3.962358 3.470606 2.133825 1.088688 10 H 2.133825 3.470606 3.962358 3.393156 2.183696 11 C 2.441668 1.343594 2.485928 3.780449 4.218209 12 H 2.702363 2.136972 3.486039 4.663438 4.877858 13 H 3.451626 2.140330 2.769629 4.218680 4.917851 14 C 3.780449 2.485927 1.343594 2.441668 3.674895 15 H 4.218676 2.769623 2.140329 3.451627 4.599602 16 H 4.663437 3.486036 2.136970 2.702364 4.044386 6 7 8 9 10 6 C 0.000000 7 H 2.129732 0.000000 8 H 3.441599 5.012285 0.000000 9 H 2.183696 4.305027 2.493250 0.000000 10 H 1.088689 2.493250 4.305026 2.457357 0.000000 11 C 3.674894 2.637376 4.657960 5.304663 4.573025 12 H 4.044385 2.437913 5.612937 5.936444 4.765441 13 H 4.599602 3.717308 4.922383 6.001236 5.559721 14 C 4.218208 4.657960 2.637376 4.573026 5.304662 15 H 4.917848 4.922377 3.717310 5.559722 6.001232 16 H 4.877857 5.612936 2.437915 4.765443 5.936444 11 12 13 14 15 11 C 0.000000 12 H 1.079501 0.000000 13 H 1.079956 1.800067 0.000000 14 C 2.940999 4.020448 2.697337 0.000000 15 H 2.697332 3.719414 2.077315 1.079958 0.000000 16 H 4.020446 5.099860 3.719417 1.079499 1.800068 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.690588 -1.416215 -0.003694 2 6 0 -0.620400 -0.743727 0.000295 3 6 0 -0.620399 0.743729 -0.000297 4 6 0 0.690591 1.416214 0.003688 5 6 0 1.848863 0.729088 0.002492 6 6 0 1.848861 -0.729091 -0.002487 7 1 0 0.675038 -2.506132 -0.007306 8 1 0 0.675043 2.506131 0.007289 9 1 0 2.816157 1.228666 0.005123 10 1 0 2.816155 -1.228670 -0.005113 11 6 0 -1.750461 -1.470490 0.004873 12 1 0 -1.762448 -2.549925 0.005310 13 1 0 -2.740301 -1.038622 0.008657 14 6 0 -1.750459 1.470493 -0.004871 15 1 0 -2.740298 1.038621 -0.008648 16 1 0 -1.762446 2.549925 -0.005310 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179619 2.3558059 1.3601125 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.08633 -1.00942 -0.98690 -0.89955 -0.83293 Alpha occ. eigenvalues -- -0.76413 -0.71657 -0.62562 -0.60220 -0.58933 Alpha occ. eigenvalues -- -0.52462 -0.52046 -0.50334 -0.48949 -0.48380 Alpha occ. eigenvalues -- -0.44508 -0.42334 -0.39635 -0.39491 -0.31570 Alpha virt. eigenvalues -- -0.02502 0.04200 0.04229 0.09830 0.14375 Alpha virt. eigenvalues -- 0.14644 0.15761 0.17105 0.19249 0.20048 Alpha virt. eigenvalues -- 0.20136 0.21488 0.21791 0.22057 0.22226 Alpha virt. eigenvalues -- 0.22520 0.22715 0.23028 0.23122 0.24284 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08633 -1.00942 -0.98690 -0.89955 -0.83293 1 1 C 1S 0.35014 0.13723 0.37811 -0.28293 -0.21153 2 1PX -0.00345 0.17979 -0.03911 -0.19295 0.15748 3 1PY 0.11790 0.05533 0.00093 -0.01403 -0.01200 4 1PZ 0.00041 -0.00004 0.00024 0.00032 -0.00007 5 2 C 1S 0.39200 -0.30081 0.30431 0.14478 -0.16613 6 1PX 0.05118 0.18270 0.00277 -0.16519 -0.24532 7 1PY 0.04422 -0.01645 -0.20405 -0.09606 -0.06975 8 1PZ -0.00004 -0.00037 0.00014 0.00086 0.00068 9 3 C 1S 0.39200 -0.30081 -0.30431 -0.14477 -0.16613 10 1PX 0.05118 0.18270 -0.00277 0.16519 -0.24532 11 1PY -0.04422 0.01645 -0.20405 -0.09606 0.06975 12 1PZ 0.00004 0.00037 0.00014 0.00086 -0.00068 13 4 C 1S 0.35014 0.13723 -0.37811 0.28293 -0.21153 14 1PX -0.00345 0.17979 0.03911 0.19295 0.15748 15 1PY -0.11790 -0.05534 0.00093 -0.01403 0.01200 16 1PZ -0.00041 0.00004 0.00024 0.00032 0.00007 17 5 C 1S 0.33428 0.36962 -0.17345 0.28918 0.28444 18 1PX -0.11561 -0.02840 0.08439 -0.07219 0.19075 19 1PY -0.04673 -0.06062 -0.11961 0.18980 -0.12393 20 1PZ -0.00024 -0.00022 -0.00023 0.00060 -0.00033 21 6 C 1S 0.33428 0.36962 0.17345 -0.28918 0.28444 22 1PX -0.11561 -0.02840 -0.08439 0.07219 0.19075 23 1PY 0.04673 0.06062 -0.11961 0.18980 0.12393 24 1PZ 0.00024 0.00022 -0.00023 0.00061 0.00033 25 7 H 1S 0.10973 0.03187 0.17483 -0.11644 -0.08729 26 8 H 1S 0.10973 0.03187 -0.17483 0.11644 -0.08729 27 9 H 1S 0.09871 0.14314 -0.06984 0.14222 0.19345 28 10 H 1S 0.09871 0.14314 0.06984 -0.14223 0.19345 29 11 C 1S 0.18953 -0.33457 0.30696 0.34885 0.29556 30 1PX 0.08808 -0.06596 0.11074 0.03693 -0.10975 31 1PY 0.06204 -0.08584 0.00853 0.00932 -0.00963 32 1PZ -0.00034 0.00038 -0.00040 -0.00006 0.00030 33 12 H 1S 0.06310 -0.11399 0.13960 0.15522 0.14323 34 13 H 1S 0.06830 -0.14965 0.09082 0.13843 0.19991 35 14 C 1S 0.18953 -0.33457 -0.30695 -0.34884 0.29556 36 1PX 0.08808 -0.06596 -0.11074 -0.03693 -0.10975 37 1PY -0.06204 0.08584 0.00853 0.00932 0.00963 38 1PZ 0.00034 -0.00038 -0.00040 -0.00006 -0.00030 39 15 H 1S 0.06830 -0.14965 -0.09082 -0.13843 0.19991 40 16 H 1S 0.06310 -0.11399 -0.13960 -0.15522 0.14323 6 7 8 9 10 O O O O O Eigenvalues -- -0.76413 -0.71657 -0.62562 -0.60220 -0.58933 1 1 C 1S -0.27468 -0.14275 0.00850 0.07179 0.17402 2 1PX -0.03763 0.28508 -0.06669 0.28398 -0.02426 3 1PY 0.20850 0.01812 -0.28320 -0.09944 -0.21996 4 1PZ 0.00051 -0.00019 -0.00076 -0.00104 -0.00124 5 2 C 1S 0.22572 -0.19670 0.09983 -0.02533 -0.21254 6 1PX -0.03482 -0.16371 -0.13656 -0.17010 0.14839 7 1PY 0.30888 0.11170 -0.08513 0.25906 0.08051 8 1PZ 0.00004 0.00107 0.00001 0.00006 -0.00154 9 3 C 1S 0.22572 0.19670 0.09983 -0.02533 0.21254 10 1PX -0.03483 0.16371 -0.13656 -0.17010 -0.14839 11 1PY -0.30888 0.11170 0.08513 -0.25906 0.08052 12 1PZ -0.00003 0.00107 -0.00001 -0.00006 -0.00154 13 4 C 1S -0.27468 0.14275 0.00850 0.07179 -0.17402 14 1PX -0.03763 -0.28508 -0.06669 0.28398 0.02425 15 1PY -0.20850 0.01812 0.28320 0.09944 -0.21996 16 1PZ -0.00051 -0.00019 0.00075 0.00104 -0.00124 17 5 C 1S 0.09115 -0.23902 0.02955 -0.02954 0.18601 18 1PX 0.10723 -0.08585 0.35387 -0.11230 0.14405 19 1PY -0.20439 -0.14436 0.13956 0.30650 0.08102 20 1PZ -0.00056 -0.00062 0.00062 0.00111 0.00016 21 6 C 1S 0.09115 0.23902 0.02955 -0.02954 -0.18601 22 1PX 0.10723 0.08585 0.35387 -0.11230 -0.14405 23 1PY 0.20439 -0.14436 -0.13956 -0.30650 0.08103 24 1PZ 0.00056 -0.00062 -0.00062 -0.00111 0.00016 25 7 H 1S -0.25025 -0.07866 0.18662 0.09022 0.24462 26 8 H 1S -0.25025 0.07866 0.18662 0.09021 -0.24463 27 9 H 1S 0.04313 -0.19636 0.26435 0.01025 0.20805 28 10 H 1S 0.04313 0.19636 0.26435 0.01025 -0.20805 29 11 C 1S -0.17155 0.25638 -0.08905 -0.03320 0.03288 30 1PX 0.05834 -0.21607 0.26023 -0.18566 -0.26359 31 1PY 0.17951 -0.06772 0.09440 0.29040 -0.24924 32 1PZ -0.00027 0.00110 -0.00123 0.00032 0.00068 33 12 H 1S -0.18708 0.16678 -0.10405 -0.19947 0.19282 34 13 H 1S -0.07727 0.21247 -0.18369 0.17962 0.11030 35 14 C 1S -0.17155 -0.25638 -0.08905 -0.03320 -0.03288 36 1PX 0.05834 0.21607 0.26023 -0.18566 0.26359 37 1PY -0.17951 -0.06772 -0.09440 -0.29041 -0.24923 38 1PZ 0.00027 0.00110 0.00123 -0.00032 0.00068 39 15 H 1S -0.07727 -0.21247 -0.18369 0.17962 -0.11030 40 16 H 1S -0.18708 -0.16678 -0.10405 -0.19947 -0.19282 11 12 13 14 15 O O O O O Eigenvalues -- -0.52462 -0.52046 -0.50334 -0.48949 -0.48380 1 1 C 1S 0.06601 -0.02590 0.07047 -0.00050 -0.07025 2 1PX 0.03296 0.20802 0.10470 0.00066 0.19900 3 1PY 0.45476 0.05472 -0.10564 -0.00167 0.16508 4 1PZ 0.00215 0.00046 0.00263 0.36466 0.00039 5 2 C 1S 0.04424 -0.05556 0.00971 -0.00090 0.06538 6 1PX 0.17412 -0.31506 -0.15115 0.00144 -0.01677 7 1PY 0.01939 -0.23686 0.04274 -0.00018 0.17648 8 1PZ 0.00030 0.00110 0.00496 0.41185 0.00040 9 3 C 1S -0.04423 -0.05556 -0.00971 0.00091 0.06538 10 1PX -0.17412 -0.31506 0.15115 -0.00143 -0.01677 11 1PY 0.01938 0.23686 0.04274 -0.00019 -0.17648 12 1PZ 0.00030 -0.00110 0.00496 0.41186 -0.00043 13 4 C 1S -0.06601 -0.02590 -0.07048 0.00050 -0.07025 14 1PX -0.03296 0.20802 -0.10469 -0.00065 0.19900 15 1PY 0.45476 -0.05472 -0.10564 -0.00168 -0.16508 16 1PZ 0.00214 -0.00046 0.00263 0.36466 -0.00041 17 5 C 1S -0.02979 0.05117 0.06319 -0.00003 -0.01585 18 1PX 0.30937 -0.28028 0.13708 -0.00073 -0.01295 19 1PY 0.02599 -0.07378 0.01607 -0.00124 0.39484 20 1PZ 0.00122 -0.00061 0.00312 0.35646 0.00132 21 6 C 1S 0.02979 0.05117 -0.06319 0.00003 -0.01585 22 1PX -0.30936 -0.28029 -0.13708 0.00073 -0.01295 23 1PY 0.02599 0.07378 0.01606 -0.00127 -0.39484 24 1PZ 0.00122 0.00061 0.00311 0.35646 -0.00134 25 7 H 1S -0.29602 -0.06035 0.10469 0.00021 -0.16438 26 8 H 1S 0.29602 -0.06035 -0.10469 -0.00022 -0.16438 27 9 H 1S 0.19271 -0.18435 0.13433 -0.00029 0.12224 28 10 H 1S -0.19271 -0.18436 -0.13433 0.00030 0.12224 29 11 C 1S 0.02313 0.02342 0.03964 -0.00068 0.02881 30 1PX -0.14706 0.33692 -0.17542 0.00398 0.13743 31 1PY -0.02948 0.12029 0.45636 -0.00490 -0.29349 32 1PZ 0.00118 -0.00142 0.00339 0.26507 -0.00006 33 12 H 1S 0.02594 -0.08295 -0.30746 0.00335 0.23307 34 13 H 1S 0.09670 -0.18693 0.24678 -0.00349 -0.18451 35 14 C 1S -0.02313 0.02342 -0.03964 0.00068 0.02881 36 1PX 0.14705 0.33692 0.17543 -0.00398 0.13743 37 1PY -0.02948 -0.12030 0.45636 -0.00489 0.29348 38 1PZ 0.00118 0.00142 0.00339 0.26507 0.00005 39 15 H 1S -0.09669 -0.18693 -0.24678 0.00348 -0.18451 40 16 H 1S -0.02594 -0.08295 0.30746 -0.00334 0.23307 16 17 18 19 20 O O O O O Eigenvalues -- -0.44508 -0.42334 -0.39635 -0.39491 -0.31570 1 1 C 1S -0.02342 -0.02986 -0.00030 -0.00022 -0.00009 2 1PX 0.34208 0.11533 0.00085 0.00125 -0.00031 3 1PY -0.04998 -0.29126 -0.00089 -0.00329 0.00093 4 1PZ -0.00233 -0.00349 0.22555 0.43019 -0.36637 5 2 C 1S -0.06393 0.02316 -0.00002 0.00020 -0.00015 6 1PX -0.29204 -0.12197 -0.00175 0.00050 0.00057 7 1PY 0.01288 0.37175 -0.00013 0.00238 -0.00020 8 1PZ -0.00025 -0.00184 -0.36022 0.34968 0.23239 9 3 C 1S 0.06393 0.02316 0.00002 0.00020 -0.00015 10 1PX 0.29204 -0.12197 0.00175 0.00050 0.00057 11 1PY 0.01289 -0.37175 -0.00014 -0.00239 0.00020 12 1PZ -0.00025 0.00185 -0.36022 -0.34968 -0.23239 13 4 C 1S 0.02342 -0.02986 0.00030 -0.00021 -0.00009 14 1PX -0.34208 0.11533 -0.00085 0.00125 -0.00031 15 1PY -0.04998 0.29126 -0.00089 0.00329 -0.00093 16 1PZ -0.00233 0.00349 0.22555 -0.43019 0.36637 17 5 C 1S 0.02577 0.01980 -0.00013 -0.00005 -0.00003 18 1PX 0.29238 -0.06094 -0.00005 0.00013 -0.00017 19 1PY -0.00807 -0.28095 -0.00163 -0.00059 -0.00124 20 1PZ -0.00177 0.00030 0.44475 -0.26139 0.32264 21 6 C 1S -0.02577 0.01980 0.00013 -0.00005 -0.00003 22 1PX -0.29238 -0.06095 0.00005 0.00012 -0.00016 23 1PY -0.00807 0.28095 -0.00163 0.00059 0.00124 24 1PZ -0.00177 -0.00029 0.44475 0.26139 -0.32264 25 7 H 1S 0.02508 0.24151 -0.00010 0.00158 0.00022 26 8 H 1S -0.02508 0.24152 0.00010 0.00158 0.00022 27 9 H 1S 0.23253 -0.14931 0.00017 -0.00078 0.00005 28 10 H 1S -0.23253 -0.14932 -0.00017 -0.00079 0.00005 29 11 C 1S 0.03692 -0.02482 0.00026 -0.00016 0.00028 30 1PX 0.30502 0.02256 -0.00130 0.00120 0.00206 31 1PY -0.06927 -0.20296 0.00046 -0.00049 0.00048 32 1PZ -0.00234 -0.00179 -0.34865 0.35258 0.45571 33 12 H 1S 0.07535 0.16740 -0.00035 0.00057 -0.00014 34 13 H 1S -0.21116 -0.11551 0.00017 -0.00031 -0.00003 35 14 C 1S -0.03691 -0.02482 -0.00026 -0.00016 0.00028 36 1PX -0.30502 0.02256 0.00130 0.00120 0.00206 37 1PY -0.06928 0.20296 0.00046 0.00049 -0.00048 38 1PZ -0.00234 0.00180 -0.34865 -0.35258 -0.45571 39 15 H 1S 0.21116 -0.11551 -0.00017 -0.00031 -0.00003 40 16 H 1S -0.07535 0.16740 0.00035 0.00057 -0.00014 21 22 23 24 25 V V V V V Eigenvalues -- -0.02502 0.04200 0.04229 0.09830 0.14375 1 1 C 1S -0.00023 -0.00032 -0.00027 -0.00028 0.06725 2 1PX -0.00018 0.00094 0.00055 0.00064 -0.08138 3 1PY 0.00107 -0.00169 -0.00102 0.00103 0.18337 4 1PZ -0.36675 0.42617 0.24830 -0.34502 0.00127 5 2 C 1S 0.00017 -0.00005 0.00006 -0.00011 0.11685 6 1PX -0.00085 -0.00106 0.00142 0.00241 -0.11671 7 1PY 0.00010 -0.00067 0.00027 0.00010 0.49728 8 1PZ -0.24650 -0.37392 0.35492 0.44468 -0.00026 9 3 C 1S -0.00017 0.00005 0.00006 -0.00011 -0.11685 10 1PX 0.00085 0.00106 0.00142 0.00241 0.11671 11 1PY 0.00010 -0.00067 -0.00027 -0.00009 0.49728 12 1PZ -0.24650 -0.37394 -0.35491 -0.44468 -0.00026 13 4 C 1S 0.00023 0.00032 -0.00027 -0.00028 -0.06725 14 1PX 0.00019 -0.00094 0.00055 0.00064 0.08137 15 1PY 0.00107 -0.00168 0.00102 -0.00103 0.18336 16 1PZ -0.36675 0.42616 -0.24832 0.34502 0.00127 17 5 C 1S -0.00007 -0.00008 -0.00016 -0.00030 -0.08020 18 1PX -0.00022 0.00040 -0.00026 0.00080 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0.31041 0.26767 0.00018 39 15 H 1S 0.00004 -0.00021 0.00005 0.00008 0.09178 40 16 H 1S -0.00005 0.00018 -0.00005 -0.00013 -0.15361 26 27 28 29 30 V V V V V Eigenvalues -- 0.14644 0.15761 0.17105 0.19249 0.20048 1 1 C 1S -0.17193 -0.11848 -0.15499 0.27683 0.20990 2 1PX 0.39285 0.16417 0.36036 0.15759 0.21168 3 1PY -0.15109 -0.12359 -0.02858 0.28534 0.10621 4 1PZ -0.00037 -0.00045 -0.00067 0.00116 0.00022 5 2 C 1S 0.15666 0.38186 0.19690 -0.19125 -0.22528 6 1PX 0.40170 0.17094 0.25988 0.01507 0.23259 7 1PY -0.11702 0.27453 -0.14155 0.12324 0.07170 8 1PZ -0.00264 -0.00041 -0.00051 -0.00072 -0.00080 9 3 C 1S 0.15666 -0.38186 -0.19690 -0.19125 0.22530 10 1PX 0.40170 -0.17094 -0.25988 0.01507 -0.23260 11 1PY 0.11702 0.27453 -0.14154 -0.12324 0.07171 12 1PZ 0.00264 -0.00041 -0.00050 0.00072 -0.00080 13 4 C 1S -0.17193 0.11848 0.15499 0.27683 -0.20989 14 1PX 0.39284 -0.16417 -0.36036 0.15759 -0.21167 15 1PY 0.15109 -0.12359 -0.02858 -0.28534 0.10622 16 1PZ 0.00037 -0.00044 -0.00067 -0.00115 0.00022 17 5 C 1S 0.00991 0.18148 -0.15367 -0.17693 0.34075 18 1PX 0.12789 -0.03523 -0.12018 0.35713 -0.15424 19 1PY -0.01622 -0.36607 0.37411 -0.11152 0.03257 20 1PZ 0.00052 -0.00133 0.00126 0.00026 -0.00001 21 6 C 1S 0.00991 -0.18148 0.15367 -0.17693 -0.34074 22 1PX 0.12789 0.03523 0.12018 0.35713 0.15426 23 1PY 0.01622 -0.36607 0.37411 0.11152 0.03256 24 1PZ -0.00051 -0.00133 0.00126 -0.00025 -0.00001 25 7 H 1S -0.00560 -0.03587 0.13242 0.06891 -0.06646 26 8 H 1S -0.00561 0.03587 -0.13242 0.06891 0.06644 27 9 H 1S -0.16746 0.07648 0.07826 -0.12998 -0.15808 28 10 H 1S -0.16746 -0.07648 -0.07826 -0.12998 0.15805 29 11 C 1S 0.05397 -0.06419 -0.03831 0.12452 0.16854 30 1PX 0.15191 -0.03533 0.01821 0.07722 0.26126 31 1PY 0.01332 0.01907 -0.05302 0.17329 0.14089 32 1PZ 0.00000 -0.00002 -0.00023 -0.00012 -0.00112 33 12 H 1S -0.05629 0.11025 -0.04015 0.09038 0.00850 34 13 H 1S 0.13984 0.01124 0.10520 -0.11194 0.05390 35 14 C 1S 0.05397 0.06419 0.03831 0.12452 -0.16854 36 1PX 0.15191 0.03533 -0.01821 0.07722 -0.26129 37 1PY -0.01332 0.01907 -0.05302 -0.17328 0.14090 38 1PZ -0.00001 -0.00002 -0.00023 0.00012 -0.00112 39 15 H 1S 0.13984 -0.01124 -0.10520 -0.11194 -0.05391 40 16 H 1S -0.05629 -0.11024 0.04015 0.09037 -0.00850 31 32 33 34 35 V V V V V Eigenvalues -- 0.20136 0.21488 0.21791 0.22057 0.22226 1 1 C 1S -0.18048 -0.12860 -0.09894 0.24164 0.24896 2 1PX -0.04120 -0.18371 0.09763 -0.03298 0.07290 3 1PY 0.10583 -0.07670 0.31518 -0.10427 -0.15763 4 1PZ 0.00066 -0.00001 0.00083 -0.00027 -0.00062 5 2 C 1S -0.19101 -0.19741 0.12510 -0.12204 0.00952 6 1PX 0.19716 0.23359 -0.15778 -0.05907 -0.04709 7 1PY 0.12609 0.12597 -0.10030 0.13763 -0.04840 8 1PZ -0.00136 -0.00059 0.00050 0.00026 0.00012 9 3 C 1S -0.19099 0.19741 0.12510 -0.12203 -0.00953 10 1PX 0.19714 -0.23359 -0.15778 -0.05908 0.04708 11 1PY -0.12609 0.12597 0.10031 -0.13762 -0.04840 12 1PZ 0.00136 -0.00059 -0.00050 -0.00026 0.00012 13 4 C 1S -0.18050 0.12859 -0.09894 0.24164 -0.24897 14 1PX -0.04121 0.18371 0.09764 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0.08089 0.11750 0.14967 0.34659 -0.24098 35 14 C 1S 0.10842 -0.09440 -0.08030 -0.02374 0.01529 36 1PX 0.26000 -0.27727 -0.04064 0.30880 0.18291 37 1PY -0.15050 0.15908 0.31130 0.23105 0.19498 38 1PZ 0.00081 -0.00127 -0.00032 0.00113 0.00069 39 15 H 1S 0.08089 -0.11751 0.14966 0.34659 0.24102 40 16 H 1S 0.05270 -0.06952 -0.24820 -0.19819 -0.21130 36 37 38 39 40 V V V V V Eigenvalues -- 0.22520 0.22715 0.23028 0.23122 0.24284 1 1 C 1S 0.11376 -0.02153 -0.19937 -0.08229 0.10520 2 1PX 0.19610 -0.05009 0.02007 -0.17391 0.01005 3 1PY -0.09221 -0.33534 0.13873 -0.00873 0.08481 4 1PZ -0.00048 -0.00104 0.00035 0.00035 0.00019 5 2 C 1S 0.09614 0.03257 -0.08512 -0.14635 0.00817 6 1PX 0.03172 0.10863 0.09601 0.10370 -0.20770 7 1PY -0.05698 0.05357 -0.23321 0.14370 -0.06725 8 1PZ -0.00023 -0.00018 -0.00024 -0.00059 0.00055 9 3 C 1S 0.09614 -0.03257 0.08518 -0.14632 -0.00817 10 1PX 0.03173 -0.10863 -0.09605 0.10366 0.20770 11 1PY 0.05699 0.05357 -0.23315 -0.14379 -0.06725 12 1PZ 0.00023 -0.00018 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40 16 H 1S 0.84360 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169429 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.937887 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937887 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.169429 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.138147 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138147 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 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 0.849264 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849264 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.853872 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853872 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366009 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843597 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.841795 0.000000 0.000000 0.000000 14 C 0.000000 4.366009 0.000000 0.000000 15 H 0.000000 0.000000 0.841795 0.000000 16 H 0.000000 0.000000 0.000000 0.843597 Mulliken charges: 1 1 C -0.169429 2 C 0.062113 3 C 0.062113 4 C -0.169429 5 C -0.138147 6 C -0.138147 7 H 0.150736 8 H 0.150736 9 H 0.146128 10 H 0.146128 11 C -0.366009 12 H 0.156403 13 H 0.158205 14 C -0.366009 15 H 0.158205 16 H 0.156403 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018693 2 C 0.062113 3 C 0.062113 4 C -0.018693 5 C 0.007981 6 C 0.007981 11 C -0.051402 14 C -0.051401 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2468 Y= 0.0000 Z= 0.0000 Tot= 0.2468 N-N= 1.866670741893D+02 E-N=-3.231311776339D+02 KE=-2.480823337804D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.086328 -1.081329 2 O -1.009416 -1.000126 3 O -0.986899 -0.982691 4 O -0.899553 -0.888583 5 O -0.832934 -0.832210 6 O -0.764127 -0.752324 7 O -0.716569 -0.712475 8 O -0.625623 -0.604289 9 O -0.602196 -0.556581 10 O -0.589331 -0.589827 11 O -0.524620 -0.505932 12 O -0.520457 -0.476455 13 O -0.503340 -0.506245 14 O -0.489486 -0.472688 15 O -0.483804 -0.468013 16 O -0.445084 -0.422618 17 O -0.423343 -0.419224 18 O -0.396353 -0.399899 19 O -0.394914 -0.395011 20 O -0.315701 -0.337596 21 V -0.025021 -0.291015 22 V 0.042000 -0.252205 23 V 0.042292 -0.247879 24 V 0.098301 -0.215645 25 V 0.143746 -0.196678 26 V 0.146437 -0.192305 27 V 0.157607 -0.207694 28 V 0.171053 -0.177257 29 V 0.192485 -0.180380 30 V 0.200485 -0.188858 31 V 0.201358 -0.206632 32 V 0.214877 -0.188860 33 V 0.217908 -0.200721 34 V 0.220574 -0.217472 35 V 0.222265 -0.214186 36 V 0.225201 -0.215830 37 V 0.227154 -0.182117 38 V 0.230282 -0.198173 39 V 0.231217 -0.221342 40 V 0.242843 -0.220054 Total kinetic energy from orbitals=-2.480823337804D+01 1|1| IMPERIAL COLLEGE-CHWS-281|FOpt|RPM6|ZDO|C8H8|LH3115|20-Feb-2018|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gf print||Title Card Required||0,1|C,1.2333885612,-2.7817857357,-1.540239 6138|C,2.1616938814,-1.9538262152,-0.7505070037|C,2.073818586,-0.47941 8285,-0.9263677|C,1.071793195,0.0253858711,-1.8813867752|C,0.258663349 9,-0.7983951297,-2.5698212209|C,0.3410611011,-2.2435146471,-2.39332452 01|H,1.3064973939,-3.8600303822,-1.3980513708|H,1.0215709614,1.1074642 918,-2.0028733766|H,-0.4810746472,-0.4225531625,-3.2746423525|H,-0.343 4618304,-2.8577918438,-2.9758491854|C,3.039483021,-2.5351427236,0.0842 39128|H,3.1120821895,-3.6036308366,0.2198305221|H,3.7453663432,-1.9852 586465,0.6889389385|C,2.8599576028,0.3804532258,-0.2571517793|H,3.6115 389667,0.0745547553,0.4554919129|H,2.8050071945,1.451893694,-0.3767880 733||Version=EM64W-G09RevD.01|State=1-A|HF=0.0872905|RMSD=7.142e-009|R MSF=1.711e-006|Dipole=-0.0714976,-0.0119709,-0.0646235|PG=C01 [X(C8H8) ]||@ HE THAT WALD REACHE THE SWEITE ROSE SULD NOW AND THEN BE SCRATCHED WT THE SCHARPE BREERES. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 0 hours 1 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 11:10:39 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_xylylene_minopt_test1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.2333885612,-2.7817857357,-1.5402396138 C,0,2.1616938814,-1.9538262152,-0.7505070037 C,0,2.073818586,-0.479418285,-0.9263677 C,0,1.071793195,0.0253858711,-1.8813867752 C,0,0.2586633499,-0.7983951297,-2.5698212209 C,0,0.3410611011,-2.2435146471,-2.3933245201 H,0,1.3064973939,-3.8600303822,-1.3980513708 H,0,1.0215709614,1.1074642918,-2.0028733766 H,0,-0.4810746472,-0.4225531625,-3.2746423525 H,0,-0.3434618304,-2.8577918438,-2.9758491854 C,0,3.039483021,-2.5351427236,0.084239128 H,0,3.1120821895,-3.6036308366,0.2198305221 H,0,3.7453663432,-1.9852586465,0.6889389385 C,0,2.8599576028,0.3804532258,-0.2571517793 H,0,3.6115389667,0.0745547553,0.4554919129 H,0,2.8050071945,1.451893694,-0.3767880733 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4734 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3468 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.09 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4875 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.3436 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4734 calculate D2E/DX2 analytically ! ! R7 R(3,14) 1.3436 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3468 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.09 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4582 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0887 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0887 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0795 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.08 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.08 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0795 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 122.1658 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 116.3391 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.4951 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.1559 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 120.0984 calculate D2E/DX2 analytically ! ! A6 A(3,2,11) 122.7457 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.1559 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 122.7457 calculate D2E/DX2 analytically ! ! A9 A(4,3,14) 120.0985 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 122.1659 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 116.339 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 121.4951 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.6777 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 122.007 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 117.3153 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.6778 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 122.0069 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 117.3152 calculate D2E/DX2 analytically ! ! A19 A(2,11,12) 123.3819 calculate D2E/DX2 analytically ! ! A20 A(2,11,13) 123.6829 calculate D2E/DX2 analytically ! ! A21 A(12,11,13) 112.9352 calculate D2E/DX2 analytically ! ! A22 A(3,14,15) 123.6826 calculate D2E/DX2 analytically ! ! A23 A(3,14,16) 123.382 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 112.9354 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.2635 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,11) -179.706 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.7597 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,11) 0.2707 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0186 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.9795 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.9942 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.0039 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.3719 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,14) 179.5967 calculate D2E/DX2 analytically ! ! D11 D(11,2,3,4) 179.5967 calculate D2E/DX2 analytically ! ! D12 D(11,2,3,14) -0.4347 calculate D2E/DX2 analytically ! ! D13 D(1,2,11,12) -0.0347 calculate D2E/DX2 analytically ! ! D14 D(1,2,11,13) 179.9551 calculate D2E/DX2 analytically ! ! D15 D(3,2,11,12) 179.9975 calculate D2E/DX2 analytically ! ! D16 D(3,2,11,13) -0.0127 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 0.2627 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,8) -179.7604 calculate D2E/DX2 analytically ! ! D19 D(14,3,4,5) -179.7068 calculate D2E/DX2 analytically ! ! D20 D(14,3,4,8) 0.2701 calculate D2E/DX2 analytically ! ! D21 D(2,3,14,15) -0.0125 calculate D2E/DX2 analytically ! ! D22 D(2,3,14,16) 179.9977 calculate D2E/DX2 analytically ! ! D23 D(4,3,14,15) 179.9552 calculate D2E/DX2 analytically ! ! D24 D(4,3,14,16) -0.0346 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,6) -0.0178 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,9) 179.98 calculate D2E/DX2 analytically ! ! D27 D(8,4,5,6) -179.9935 calculate D2E/DX2 analytically ! ! D28 D(8,4,5,9) 0.0043 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,1) -0.1132 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,10) 179.8886 calculate D2E/DX2 analytically ! ! D31 D(9,5,6,1) 179.8889 calculate D2E/DX2 analytically ! ! D32 D(9,5,6,10) -0.1093 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.233389 -2.781786 -1.540240 2 6 0 2.161694 -1.953826 -0.750507 3 6 0 2.073819 -0.479418 -0.926368 4 6 0 1.071793 0.025386 -1.881387 5 6 0 0.258663 -0.798395 -2.569821 6 6 0 0.341061 -2.243515 -2.393325 7 1 0 1.306497 -3.860030 -1.398051 8 1 0 1.021571 1.107464 -2.002873 9 1 0 -0.481075 -0.422553 -3.274642 10 1 0 -0.343462 -2.857792 -2.975849 11 6 0 3.039483 -2.535143 0.084239 12 1 0 3.112082 -3.603631 0.219831 13 1 0 3.745366 -1.985259 0.688939 14 6 0 2.859958 0.380453 -0.257152 15 1 0 3.611539 0.074555 0.455492 16 1 0 2.805007 1.451894 -0.376788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473413 0.000000 3 C 2.526669 1.487457 0.000000 4 C 2.832438 2.526668 1.473412 0.000000 5 C 2.438025 2.875144 2.469306 1.346751 0.000000 6 C 1.346751 2.469306 2.875143 2.438024 1.458188 7 H 1.090034 2.187302 3.498543 3.922392 3.441600 8 H 3.922392 3.498543 2.187301 1.090034 2.129732 9 H 3.393157 3.962358 3.470606 2.133825 1.088688 10 H 2.133825 3.470606 3.962358 3.393156 2.183696 11 C 2.441668 1.343594 2.485928 3.780449 4.218209 12 H 2.702363 2.136972 3.486039 4.663438 4.877858 13 H 3.451626 2.140330 2.769629 4.218680 4.917851 14 C 3.780449 2.485927 1.343594 2.441668 3.674895 15 H 4.218676 2.769623 2.140329 3.451627 4.599602 16 H 4.663437 3.486036 2.136970 2.702364 4.044386 6 7 8 9 10 6 C 0.000000 7 H 2.129732 0.000000 8 H 3.441599 5.012285 0.000000 9 H 2.183696 4.305027 2.493250 0.000000 10 H 1.088689 2.493250 4.305026 2.457357 0.000000 11 C 3.674894 2.637376 4.657960 5.304663 4.573025 12 H 4.044385 2.437913 5.612937 5.936444 4.765441 13 H 4.599602 3.717308 4.922383 6.001236 5.559721 14 C 4.218208 4.657960 2.637376 4.573026 5.304662 15 H 4.917848 4.922377 3.717310 5.559722 6.001232 16 H 4.877857 5.612936 2.437915 4.765443 5.936444 11 12 13 14 15 11 C 0.000000 12 H 1.079501 0.000000 13 H 1.079956 1.800067 0.000000 14 C 2.940999 4.020448 2.697337 0.000000 15 H 2.697332 3.719414 2.077315 1.079958 0.000000 16 H 4.020446 5.099860 3.719417 1.079499 1.800068 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.690588 -1.416215 -0.003694 2 6 0 -0.620400 -0.743727 0.000295 3 6 0 -0.620399 0.743729 -0.000297 4 6 0 0.690591 1.416214 0.003688 5 6 0 1.848863 0.729088 0.002492 6 6 0 1.848861 -0.729091 -0.002487 7 1 0 0.675038 -2.506132 -0.007306 8 1 0 0.675043 2.506131 0.007289 9 1 0 2.816157 1.228666 0.005123 10 1 0 2.816155 -1.228670 -0.005113 11 6 0 -1.750461 -1.470490 0.004873 12 1 0 -1.762448 -2.549925 0.005310 13 1 0 -2.740301 -1.038622 0.008657 14 6 0 -1.750459 1.470493 -0.004871 15 1 0 -2.740298 1.038621 -0.008648 16 1 0 -1.762446 2.549925 -0.005310 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179619 2.3558059 1.3601125 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.305022215970 -2.676258613125 -0.006981499171 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.172386160045 -1.405440976375 0.000558367941 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.172383324655 1.405444828668 -0.000560664099 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 1.305027152049 2.676255933334 0.006969252163 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 3.493844562356 1.377777340331 0.004709309937 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 3.493841125761 -1.377781692662 -0.004699543420 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 1.275637766840 -4.735903261361 -0.013807276156 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 1.275645916508 4.735901617330 0.013773590965 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 5.321765601326 2.321841504243 0.009680431822 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 5.321761109195 -2.321849433264 -0.009662455037 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 29 - 32 -3.307892544886 -2.778823734042 0.009209058039 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 33 - 33 -3.330544793294 -4.818659136460 0.010034125175 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 34 - 34 -5.178417492280 -1.962712018831 0.016358546150 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 35 - 38 -3.307888629837 2.778828991331 -0.009204522506 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 39 - 39 -5.178413510398 1.962708639567 -0.016341950750 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 -3.330540978176 4.818659624017 -0.010033565477 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6670741893 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_xylylene_minopt_test1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872904822405E-01 A.U. after 2 cycles NFock= 1 Conv=0.11D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.51D-01 Max=4.75D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.28D-02 Max=4.99D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=1.14D-02 Max=7.20D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.44D-03 Max=8.90D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.73D-04 Max=1.19D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=2.34D-05 Max=1.74D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 43 RMS=2.99D-06 Max=2.06D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 33 RMS=4.99D-07 Max=2.47D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 8 RMS=4.91D-08 Max=2.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=6.75D-09 Max=4.01D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 74.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.08633 -1.00942 -0.98690 -0.89955 -0.83293 Alpha occ. eigenvalues -- -0.76413 -0.71657 -0.62562 -0.60220 -0.58933 Alpha occ. eigenvalues -- -0.52462 -0.52046 -0.50334 -0.48949 -0.48380 Alpha occ. eigenvalues -- -0.44508 -0.42334 -0.39635 -0.39491 -0.31570 Alpha virt. eigenvalues -- -0.02502 0.04200 0.04229 0.09830 0.14375 Alpha virt. eigenvalues -- 0.14644 0.15761 0.17105 0.19249 0.20048 Alpha virt. eigenvalues -- 0.20136 0.21488 0.21791 0.22057 0.22226 Alpha virt. eigenvalues -- 0.22520 0.22715 0.23028 0.23122 0.24284 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08633 -1.00942 -0.98690 -0.89955 -0.83293 1 1 C 1S 0.35014 0.13723 0.37811 -0.28293 -0.21153 2 1PX -0.00345 0.17979 -0.03911 -0.19295 0.15748 3 1PY 0.11790 0.05533 0.00093 -0.01403 -0.01200 4 1PZ 0.00041 -0.00004 0.00024 0.00032 -0.00007 5 2 C 1S 0.39200 -0.30081 0.30431 0.14478 -0.16613 6 1PX 0.05118 0.18270 0.00277 -0.16519 -0.24532 7 1PY 0.04422 -0.01645 -0.20405 -0.09606 -0.06975 8 1PZ -0.00004 -0.00037 0.00014 0.00086 0.00068 9 3 C 1S 0.39200 -0.30081 -0.30431 -0.14477 -0.16613 10 1PX 0.05118 0.18270 -0.00277 0.16519 -0.24532 11 1PY -0.04422 0.01645 -0.20405 -0.09606 0.06975 12 1PZ 0.00004 0.00037 0.00014 0.00086 -0.00068 13 4 C 1S 0.35014 0.13723 -0.37811 0.28293 -0.21153 14 1PX -0.00345 0.17979 0.03911 0.19295 0.15748 15 1PY -0.11790 -0.05534 0.00093 -0.01403 0.01200 16 1PZ -0.00041 0.00004 0.00024 0.00032 0.00007 17 5 C 1S 0.33428 0.36962 -0.17345 0.28918 0.28444 18 1PX -0.11561 -0.02840 0.08439 -0.07219 0.19075 19 1PY -0.04673 -0.06062 -0.11961 0.18980 -0.12393 20 1PZ -0.00024 -0.00022 -0.00023 0.00060 -0.00033 21 6 C 1S 0.33428 0.36962 0.17345 -0.28918 0.28444 22 1PX -0.11561 -0.02840 -0.08439 0.07219 0.19075 23 1PY 0.04673 0.06062 -0.11961 0.18980 0.12393 24 1PZ 0.00024 0.00022 -0.00023 0.00061 0.00033 25 7 H 1S 0.10973 0.03187 0.17483 -0.11644 -0.08729 26 8 H 1S 0.10973 0.03187 -0.17483 0.11644 -0.08729 27 9 H 1S 0.09871 0.14314 -0.06984 0.14222 0.19345 28 10 H 1S 0.09871 0.14314 0.06984 -0.14223 0.19345 29 11 C 1S 0.18953 -0.33457 0.30696 0.34885 0.29556 30 1PX 0.08808 -0.06596 0.11074 0.03693 -0.10975 31 1PY 0.06204 -0.08584 0.00853 0.00932 -0.00963 32 1PZ -0.00034 0.00038 -0.00040 -0.00006 0.00030 33 12 H 1S 0.06310 -0.11399 0.13960 0.15522 0.14323 34 13 H 1S 0.06830 -0.14965 0.09082 0.13843 0.19991 35 14 C 1S 0.18953 -0.33457 -0.30695 -0.34884 0.29556 36 1PX 0.08808 -0.06596 -0.11074 -0.03693 -0.10975 37 1PY -0.06204 0.08584 0.00853 0.00932 0.00963 38 1PZ 0.00034 -0.00038 -0.00040 -0.00006 -0.00030 39 15 H 1S 0.06830 -0.14965 -0.09082 -0.13843 0.19991 40 16 H 1S 0.06310 -0.11399 -0.13960 -0.15522 0.14323 6 7 8 9 10 O O O O O Eigenvalues -- -0.76413 -0.71657 -0.62562 -0.60220 -0.58933 1 1 C 1S -0.27468 -0.14275 0.00850 0.07179 0.17402 2 1PX -0.03763 0.28508 -0.06669 0.28398 -0.02426 3 1PY 0.20850 0.01812 -0.28320 -0.09944 -0.21996 4 1PZ 0.00051 -0.00019 -0.00076 -0.00104 -0.00124 5 2 C 1S 0.22572 -0.19670 0.09983 -0.02533 -0.21254 6 1PX -0.03482 -0.16371 -0.13656 -0.17010 0.14839 7 1PY 0.30888 0.11170 -0.08513 0.25906 0.08051 8 1PZ 0.00004 0.00107 0.00001 0.00006 -0.00154 9 3 C 1S 0.22572 0.19670 0.09983 -0.02533 0.21254 10 1PX -0.03483 0.16371 -0.13656 -0.17010 -0.14839 11 1PY -0.30888 0.11170 0.08513 -0.25906 0.08052 12 1PZ -0.00003 0.00107 -0.00001 -0.00006 -0.00154 13 4 C 1S -0.27468 0.14275 0.00850 0.07179 -0.17402 14 1PX -0.03763 -0.28508 -0.06669 0.28398 0.02425 15 1PY -0.20850 0.01812 0.28320 0.09944 -0.21996 16 1PZ -0.00051 -0.00019 0.00075 0.00104 -0.00124 17 5 C 1S 0.09115 -0.23902 0.02955 -0.02954 0.18601 18 1PX 0.10723 -0.08585 0.35387 -0.11230 0.14405 19 1PY -0.20439 -0.14436 0.13956 0.30650 0.08102 20 1PZ -0.00056 -0.00062 0.00062 0.00111 0.00016 21 6 C 1S 0.09115 0.23902 0.02955 -0.02954 -0.18601 22 1PX 0.10723 0.08585 0.35387 -0.11230 -0.14405 23 1PY 0.20439 -0.14436 -0.13956 -0.30650 0.08103 24 1PZ 0.00056 -0.00062 -0.00062 -0.00111 0.00016 25 7 H 1S -0.25025 -0.07866 0.18662 0.09022 0.24462 26 8 H 1S -0.25025 0.07866 0.18662 0.09021 -0.24463 27 9 H 1S 0.04313 -0.19636 0.26435 0.01025 0.20805 28 10 H 1S 0.04313 0.19636 0.26435 0.01025 -0.20805 29 11 C 1S -0.17155 0.25638 -0.08905 -0.03320 0.03288 30 1PX 0.05834 -0.21607 0.26023 -0.18566 -0.26359 31 1PY 0.17951 -0.06772 0.09440 0.29040 -0.24924 32 1PZ -0.00027 0.00110 -0.00123 0.00032 0.00068 33 12 H 1S -0.18708 0.16678 -0.10405 -0.19947 0.19282 34 13 H 1S -0.07727 0.21247 -0.18369 0.17962 0.11030 35 14 C 1S -0.17155 -0.25638 -0.08905 -0.03320 -0.03288 36 1PX 0.05834 0.21607 0.26023 -0.18566 0.26359 37 1PY -0.17951 -0.06772 -0.09440 -0.29041 -0.24923 38 1PZ 0.00027 0.00110 0.00123 -0.00032 0.00068 39 15 H 1S -0.07727 -0.21247 -0.18369 0.17962 -0.11030 40 16 H 1S -0.18708 -0.16678 -0.10405 -0.19947 -0.19282 11 12 13 14 15 O O O O O Eigenvalues -- -0.52462 -0.52046 -0.50334 -0.48949 -0.48380 1 1 C 1S 0.06601 -0.02590 0.07047 -0.00050 -0.07025 2 1PX 0.03296 0.20802 0.10470 0.00066 0.19900 3 1PY 0.45476 0.05472 -0.10564 -0.00167 0.16508 4 1PZ 0.00215 0.00046 0.00263 0.36466 0.00039 5 2 C 1S 0.04424 -0.05556 0.00971 -0.00090 0.06538 6 1PX 0.17412 -0.31506 -0.15115 0.00144 -0.01677 7 1PY 0.01939 -0.23686 0.04274 -0.00018 0.17648 8 1PZ 0.00030 0.00110 0.00496 0.41185 0.00040 9 3 C 1S -0.04423 -0.05556 -0.00971 0.00091 0.06538 10 1PX -0.17412 -0.31506 0.15115 -0.00143 -0.01677 11 1PY 0.01938 0.23686 0.04274 -0.00019 -0.17648 12 1PZ 0.00030 -0.00110 0.00496 0.41186 -0.00043 13 4 C 1S -0.06601 -0.02590 -0.07048 0.00050 -0.07025 14 1PX -0.03296 0.20802 -0.10469 -0.00065 0.19900 15 1PY 0.45476 -0.05472 -0.10564 -0.00168 -0.16508 16 1PZ 0.00214 -0.00046 0.00263 0.36466 -0.00041 17 5 C 1S -0.02979 0.05117 0.06319 -0.00003 -0.01585 18 1PX 0.30937 -0.28028 0.13708 -0.00073 -0.01295 19 1PY 0.02599 -0.07378 0.01607 -0.00124 0.39484 20 1PZ 0.00122 -0.00061 0.00312 0.35646 0.00132 21 6 C 1S 0.02979 0.05117 -0.06319 0.00003 -0.01585 22 1PX -0.30936 -0.28029 -0.13708 0.00073 -0.01295 23 1PY 0.02599 0.07378 0.01606 -0.00127 -0.39484 24 1PZ 0.00122 0.00061 0.00311 0.35646 -0.00134 25 7 H 1S -0.29602 -0.06035 0.10469 0.00021 -0.16438 26 8 H 1S 0.29602 -0.06035 -0.10469 -0.00022 -0.16438 27 9 H 1S 0.19271 -0.18435 0.13433 -0.00029 0.12224 28 10 H 1S -0.19271 -0.18436 -0.13433 0.00030 0.12224 29 11 C 1S 0.02313 0.02342 0.03964 -0.00068 0.02881 30 1PX -0.14706 0.33692 -0.17542 0.00398 0.13743 31 1PY -0.02948 0.12029 0.45636 -0.00490 -0.29349 32 1PZ 0.00118 -0.00142 0.00339 0.26507 -0.00006 33 12 H 1S 0.02594 -0.08295 -0.30746 0.00335 0.23307 34 13 H 1S 0.09670 -0.18693 0.24678 -0.00349 -0.18451 35 14 C 1S -0.02313 0.02342 -0.03964 0.00068 0.02881 36 1PX 0.14705 0.33692 0.17543 -0.00398 0.13743 37 1PY -0.02948 -0.12030 0.45636 -0.00489 0.29348 38 1PZ 0.00118 0.00142 0.00339 0.26507 0.00005 39 15 H 1S -0.09669 -0.18693 -0.24678 0.00348 -0.18451 40 16 H 1S -0.02594 -0.08295 0.30746 -0.00334 0.23307 16 17 18 19 20 O O O O O Eigenvalues -- -0.44508 -0.42334 -0.39635 -0.39491 -0.31570 1 1 C 1S -0.02342 -0.02986 -0.00030 -0.00022 -0.00009 2 1PX 0.34208 0.11533 0.00085 0.00125 -0.00031 3 1PY -0.04998 -0.29126 -0.00089 -0.00329 0.00093 4 1PZ -0.00233 -0.00349 0.22555 0.43019 -0.36637 5 2 C 1S -0.06393 0.02316 -0.00002 0.00020 -0.00015 6 1PX -0.29204 -0.12197 -0.00175 0.00050 0.00057 7 1PY 0.01288 0.37175 -0.00013 0.00238 -0.00020 8 1PZ -0.00025 -0.00184 -0.36022 0.34968 0.23239 9 3 C 1S 0.06393 0.02316 0.00002 0.00020 -0.00015 10 1PX 0.29204 -0.12197 0.00175 0.00050 0.00057 11 1PY 0.01289 -0.37175 -0.00014 -0.00239 0.00020 12 1PZ -0.00025 0.00185 -0.36022 -0.34968 -0.23239 13 4 C 1S 0.02342 -0.02986 0.00030 -0.00021 -0.00009 14 1PX -0.34208 0.11533 -0.00085 0.00125 -0.00031 15 1PY -0.04998 0.29126 -0.00089 0.00329 -0.00093 16 1PZ -0.00233 0.00349 0.22555 -0.43019 0.36637 17 5 C 1S 0.02577 0.01980 -0.00013 -0.00005 -0.00003 18 1PX 0.29238 -0.06094 -0.00005 0.00013 -0.00017 19 1PY -0.00807 -0.28095 -0.00163 -0.00059 -0.00124 20 1PZ -0.00177 0.00030 0.44475 -0.26139 0.32264 21 6 C 1S -0.02577 0.01980 0.00013 -0.00005 -0.00003 22 1PX -0.29238 -0.06095 0.00005 0.00012 -0.00016 23 1PY -0.00807 0.28095 -0.00163 0.00059 0.00124 24 1PZ -0.00177 -0.00029 0.44475 0.26139 -0.32264 25 7 H 1S 0.02508 0.24151 -0.00010 0.00158 0.00022 26 8 H 1S -0.02508 0.24152 0.00010 0.00158 0.00022 27 9 H 1S 0.23253 -0.14931 0.00017 -0.00078 0.00005 28 10 H 1S -0.23253 -0.14932 -0.00017 -0.00079 0.00005 29 11 C 1S 0.03692 -0.02482 0.00026 -0.00016 0.00028 30 1PX 0.30502 0.02256 -0.00130 0.00120 0.00206 31 1PY -0.06927 -0.20296 0.00046 -0.00049 0.00048 32 1PZ -0.00234 -0.00179 -0.34865 0.35258 0.45571 33 12 H 1S 0.07535 0.16740 -0.00035 0.00057 -0.00014 34 13 H 1S -0.21116 -0.11551 0.00017 -0.00031 -0.00003 35 14 C 1S -0.03691 -0.02482 -0.00026 -0.00016 0.00028 36 1PX -0.30502 0.02256 0.00130 0.00120 0.00206 37 1PY -0.06928 0.20296 0.00046 0.00049 -0.00048 38 1PZ -0.00234 0.00180 -0.34865 -0.35258 -0.45571 39 15 H 1S 0.21116 -0.11551 -0.00017 -0.00031 -0.00003 40 16 H 1S -0.07535 0.16740 0.00035 0.00057 -0.00014 21 22 23 24 25 V V V V V Eigenvalues -- -0.02502 0.04200 0.04229 0.09830 0.14375 1 1 C 1S -0.00023 -0.00032 -0.00027 -0.00028 0.06725 2 1PX -0.00018 0.00094 0.00055 0.00064 -0.08138 3 1PY 0.00107 -0.00169 -0.00102 0.00103 0.18337 4 1PZ -0.36675 0.42617 0.24830 -0.34502 0.00127 5 2 C 1S 0.00017 -0.00005 0.00006 -0.00011 0.11685 6 1PX -0.00085 -0.00106 0.00142 0.00241 -0.11672 7 1PY 0.00010 -0.00067 0.00027 0.00010 0.49728 8 1PZ -0.24650 -0.37392 0.35492 0.44468 -0.00026 9 3 C 1S -0.00017 0.00005 0.00006 -0.00011 -0.11685 10 1PX 0.00085 0.00106 0.00142 0.00241 0.11671 11 1PY 0.00010 -0.00067 -0.00027 -0.00009 0.49728 12 1PZ -0.24650 -0.37394 -0.35491 -0.44468 -0.00026 13 4 C 1S 0.00023 0.00032 -0.00027 -0.00028 -0.06725 14 1PX 0.00019 -0.00094 0.00055 0.00064 0.08137 15 1PY 0.00107 -0.00168 0.00102 -0.00103 0.18336 16 1PZ -0.36675 0.42616 -0.24832 0.34502 0.00127 17 5 C 1S -0.00007 -0.00008 -0.00016 -0.00030 -0.08020 18 1PX -0.00022 0.00040 -0.00026 0.00080 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0.31041 0.26767 0.00018 39 15 H 1S 0.00004 -0.00021 0.00005 0.00008 0.09178 40 16 H 1S -0.00005 0.00018 -0.00005 -0.00013 -0.15361 26 27 28 29 30 V V V V V Eigenvalues -- 0.14644 0.15761 0.17105 0.19249 0.20048 1 1 C 1S -0.17193 -0.11848 -0.15499 0.27683 0.20990 2 1PX 0.39285 0.16417 0.36036 0.15759 0.21168 3 1PY -0.15109 -0.12359 -0.02858 0.28534 0.10621 4 1PZ -0.00037 -0.00045 -0.00067 0.00116 0.00022 5 2 C 1S 0.15666 0.38186 0.19690 -0.19125 -0.22528 6 1PX 0.40170 0.17094 0.25988 0.01507 0.23259 7 1PY -0.11702 0.27453 -0.14155 0.12324 0.07170 8 1PZ -0.00264 -0.00041 -0.00051 -0.00072 -0.00080 9 3 C 1S 0.15666 -0.38186 -0.19690 -0.19125 0.22530 10 1PX 0.40170 -0.17094 -0.25988 0.01507 -0.23260 11 1PY 0.11702 0.27453 -0.14154 -0.12324 0.07171 12 1PZ 0.00264 -0.00041 -0.00050 0.00072 -0.00080 13 4 C 1S -0.17193 0.11848 0.15499 0.27683 -0.20989 14 1PX 0.39284 -0.16417 -0.36036 0.15759 -0.21167 15 1PY 0.15109 -0.12359 -0.02858 -0.28534 0.10622 16 1PZ 0.00037 -0.00044 -0.00067 -0.00115 0.00022 17 5 C 1S 0.00991 0.18148 -0.15367 -0.17693 0.34075 18 1PX 0.12789 -0.03523 -0.12018 0.35713 -0.15424 19 1PY -0.01622 -0.36607 0.37411 -0.11152 0.03257 20 1PZ 0.00052 -0.00133 0.00126 0.00026 -0.00001 21 6 C 1S 0.00991 -0.18148 0.15367 -0.17693 -0.34074 22 1PX 0.12789 0.03523 0.12018 0.35713 0.15426 23 1PY 0.01622 -0.36607 0.37411 0.11152 0.03256 24 1PZ -0.00051 -0.00133 0.00126 -0.00025 -0.00001 25 7 H 1S -0.00560 -0.03587 0.13242 0.06891 -0.06646 26 8 H 1S -0.00561 0.03587 -0.13242 0.06891 0.06644 27 9 H 1S -0.16746 0.07648 0.07826 -0.12998 -0.15808 28 10 H 1S -0.16746 -0.07648 -0.07826 -0.12998 0.15805 29 11 C 1S 0.05397 -0.06419 -0.03831 0.12452 0.16854 30 1PX 0.15191 -0.03533 0.01821 0.07722 0.26126 31 1PY 0.01332 0.01907 -0.05302 0.17329 0.14089 32 1PZ 0.00000 -0.00002 -0.00023 -0.00012 -0.00112 33 12 H 1S -0.05629 0.11025 -0.04015 0.09038 0.00850 34 13 H 1S 0.13984 0.01124 0.10520 -0.11194 0.05390 35 14 C 1S 0.05397 0.06419 0.03831 0.12452 -0.16854 36 1PX 0.15191 0.03533 -0.01821 0.07722 -0.26129 37 1PY -0.01332 0.01907 -0.05302 -0.17328 0.14090 38 1PZ -0.00001 -0.00002 -0.00023 0.00012 -0.00112 39 15 H 1S 0.13984 -0.01124 -0.10520 -0.11194 -0.05391 40 16 H 1S -0.05629 -0.11024 0.04015 0.09037 -0.00850 31 32 33 34 35 V V V V V Eigenvalues -- 0.20136 0.21488 0.21791 0.22057 0.22226 1 1 C 1S -0.18048 -0.12860 -0.09894 0.24164 0.24896 2 1PX -0.04120 -0.18371 0.09763 -0.03298 0.07290 3 1PY 0.10583 -0.07670 0.31518 -0.10427 -0.15763 4 1PZ 0.00066 -0.00001 0.00083 -0.00027 -0.00062 5 2 C 1S -0.19101 -0.19741 0.12510 -0.12204 0.00952 6 1PX 0.19716 0.23359 -0.15778 -0.05907 -0.04709 7 1PY 0.12609 0.12597 -0.10030 0.13763 -0.04840 8 1PZ -0.00136 -0.00059 0.00050 0.00026 0.00012 9 3 C 1S -0.19099 0.19741 0.12510 -0.12203 -0.00953 10 1PX 0.19714 -0.23359 -0.15778 -0.05908 0.04708 11 1PY -0.12609 0.12597 0.10031 -0.13762 -0.04840 12 1PZ 0.00136 -0.00059 -0.00050 -0.00026 0.00012 13 4 C 1S -0.18050 0.12859 -0.09894 0.24164 -0.24897 14 1PX -0.04121 0.18371 0.09764 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0.08089 0.11750 0.14967 0.34659 -0.24098 35 14 C 1S 0.10842 -0.09440 -0.08030 -0.02374 0.01529 36 1PX 0.26000 -0.27727 -0.04064 0.30880 0.18291 37 1PY -0.15050 0.15908 0.31130 0.23105 0.19498 38 1PZ 0.00081 -0.00127 -0.00032 0.00113 0.00069 39 15 H 1S 0.08089 -0.11751 0.14966 0.34659 0.24102 40 16 H 1S 0.05270 -0.06952 -0.24820 -0.19819 -0.21130 36 37 38 39 40 V V V V V Eigenvalues -- 0.22520 0.22715 0.23028 0.23122 0.24284 1 1 C 1S 0.11376 -0.02153 -0.19937 -0.08229 0.10520 2 1PX 0.19610 -0.05009 0.02007 -0.17391 0.01005 3 1PY -0.09221 -0.33534 0.13873 -0.00873 0.08481 4 1PZ -0.00048 -0.00104 0.00035 0.00035 0.00019 5 2 C 1S 0.09614 0.03257 -0.08512 -0.14635 0.00817 6 1PX 0.03172 0.10863 0.09601 0.10370 -0.20770 7 1PY -0.05698 0.05357 -0.23321 0.14370 -0.06725 8 1PZ -0.00023 -0.00018 -0.00024 -0.00059 0.00055 9 3 C 1S 0.09614 -0.03257 0.08518 -0.14632 -0.00817 10 1PX 0.03173 -0.10863 -0.09605 0.10366 0.20770 11 1PY 0.05699 0.05357 -0.23315 -0.14379 -0.06725 12 1PZ 0.00023 -0.00018 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40 16 H 1S 0.84360 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169429 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.937887 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937887 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.169429 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.138147 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138147 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 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 0.849264 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849264 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.853872 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853872 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366009 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843597 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.841795 0.000000 0.000000 0.000000 14 C 0.000000 4.366009 0.000000 0.000000 15 H 0.000000 0.000000 0.841795 0.000000 16 H 0.000000 0.000000 0.000000 0.843597 Mulliken charges: 1 1 C -0.169429 2 C 0.062113 3 C 0.062113 4 C -0.169429 5 C -0.138147 6 C -0.138147 7 H 0.150736 8 H 0.150736 9 H 0.146128 10 H 0.146128 11 C -0.366009 12 H 0.156403 13 H 0.158205 14 C -0.366009 15 H 0.158205 16 H 0.156403 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018693 2 C 0.062113 3 C 0.062113 4 C -0.018693 5 C 0.007981 6 C 0.007981 11 C -0.051402 14 C -0.051401 APT charges: 1 1 C -0.193723 2 C 0.072238 3 C 0.072238 4 C -0.193724 5 C -0.153134 6 C -0.153134 7 H 0.172882 8 H 0.172882 9 H 0.178364 10 H 0.178364 11 C -0.463327 12 H 0.221132 13 H 0.165545 14 C -0.463326 15 H 0.165545 16 H 0.221132 Sum of APT charges = -0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.020842 2 C 0.072238 3 C 0.072238 4 C -0.020842 5 C 0.025230 6 C 0.025229 11 C -0.076650 14 C -0.076650 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2468 Y= 0.0000 Z= 0.0000 Tot= 0.2468 N-N= 1.866670741893D+02 E-N=-3.231311776414D+02 KE=-2.480823337416D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.086328 -1.081329 2 O -1.009416 -1.000126 3 O -0.986899 -0.982691 4 O -0.899553 -0.888583 5 O -0.832934 -0.832210 6 O -0.764127 -0.752324 7 O -0.716569 -0.712475 8 O -0.625623 -0.604289 9 O -0.602196 -0.556581 10 O -0.589331 -0.589827 11 O -0.524620 -0.505932 12 O -0.520457 -0.476455 13 O -0.503340 -0.506245 14 O -0.489486 -0.472688 15 O -0.483804 -0.468013 16 O -0.445084 -0.422618 17 O -0.423343 -0.419224 18 O -0.396353 -0.399899 19 O -0.394914 -0.395011 20 O -0.315701 -0.337596 21 V -0.025021 -0.291015 22 V 0.042000 -0.252205 23 V 0.042292 -0.247879 24 V 0.098301 -0.215645 25 V 0.143746 -0.196678 26 V 0.146437 -0.192305 27 V 0.157607 -0.207694 28 V 0.171053 -0.177257 29 V 0.192485 -0.180379 30 V 0.200485 -0.188858 31 V 0.201358 -0.206632 32 V 0.214877 -0.188860 33 V 0.217908 -0.200721 34 V 0.220574 -0.217472 35 V 0.222265 -0.214186 36 V 0.225201 -0.215830 37 V 0.227154 -0.182117 38 V 0.230282 -0.198173 39 V 0.231217 -0.221342 40 V 0.242843 -0.220054 Total kinetic energy from orbitals=-2.480823337416D+01 Exact polarizability: 107.319 0.000 101.900 0.000 -0.094 13.025 Approx polarizability: 84.768 0.000 65.482 0.000 -0.029 8.423 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 --- -0.7819 -0.1814 -0.0084 0.5039 2.1669 2.2319 Low frequencies --- 5.9043 194.4278 337.1212 Diagonal vibrational polarizability: 2.6955958 2.6605159 10.8003714 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 5.9025 194.4278 337.1212 Red. masses -- 3.1294 3.1732 2.5156 Frc consts -- 0.0001 0.0707 0.1684 IR Inten -- 0.0000 0.8177 0.0686 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.18 0.00 0.00 0.18 0.03 -0.03 0.00 2 6 0.00 0.00 0.01 0.00 0.00 0.15 0.06 0.00 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 0.15 0.06 0.00 0.00 4 6 0.00 0.00 0.18 0.00 0.00 0.18 0.03 0.03 0.00 5 6 0.00 0.00 0.12 0.00 0.00 -0.16 0.02 0.00 0.00 6 6 0.00 0.00 -0.12 0.00 0.00 -0.16 0.02 0.00 0.00 7 1 0.00 0.00 -0.35 0.00 0.00 0.40 0.02 -0.03 0.00 8 1 0.00 0.00 0.35 0.00 0.00 0.40 0.02 0.03 0.00 9 1 0.00 0.00 0.24 0.00 0.00 -0.34 0.03 -0.01 0.00 10 1 0.00 0.00 -0.24 0.00 0.00 -0.34 0.03 0.01 0.00 11 6 0.00 0.00 0.23 0.00 0.00 -0.13 -0.09 0.23 0.00 12 1 0.00 0.00 0.25 0.00 0.00 -0.22 -0.36 0.24 0.00 13 1 0.00 0.00 0.41 0.00 0.00 -0.28 0.01 0.49 0.00 14 6 0.00 0.00 -0.23 0.00 0.00 -0.13 -0.09 -0.23 0.00 15 1 0.00 0.00 -0.41 0.00 0.00 -0.28 0.01 -0.49 0.00 16 1 0.00 0.00 -0.25 0.00 0.00 -0.22 -0.36 -0.24 0.00 4 5 6 A A A Frequencies -- 386.2980 410.9309 419.8499 Red. masses -- 2.0942 2.2756 2.9207 Frc consts -- 0.1841 0.2264 0.3033 IR Inten -- 0.0000 9.3191 2.1056 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.09 0.00 0.00 -0.11 -0.07 0.02 0.00 2 6 0.00 0.00 0.10 0.00 0.00 0.20 0.02 0.19 0.00 3 6 0.00 0.00 -0.10 0.00 0.00 0.20 -0.02 0.19 0.00 4 6 0.00 0.00 -0.09 0.00 0.00 -0.11 0.07 0.02 0.00 5 6 0.00 0.00 0.17 0.00 0.00 0.04 0.00 -0.12 0.00 6 6 0.00 0.00 -0.17 0.00 0.00 0.04 0.00 -0.12 0.00 7 1 0.00 0.00 0.10 -0.01 0.00 -0.45 -0.22 0.02 0.01 8 1 0.00 0.00 -0.10 0.01 0.00 -0.45 0.22 0.02 0.01 9 1 0.00 0.00 0.58 0.00 0.00 -0.02 0.04 -0.18 0.00 10 1 0.00 0.00 -0.58 0.00 0.00 -0.02 -0.04 -0.18 0.00 11 6 0.00 0.00 -0.03 0.00 0.00 -0.06 0.17 -0.04 0.00 12 1 0.00 0.00 0.13 0.01 0.00 -0.47 0.47 -0.05 0.01 13 1 0.00 0.00 -0.30 0.00 -0.01 0.13 0.06 -0.32 0.00 14 6 0.00 0.00 0.03 0.00 0.00 -0.06 -0.17 -0.04 0.00 15 1 0.00 0.00 0.30 0.00 -0.01 0.13 -0.06 -0.32 0.00 16 1 0.00 0.00 -0.13 -0.01 0.00 -0.47 -0.47 -0.05 0.01 7 8 9 A A A Frequencies -- 473.5351 553.9537 576.4573 Red. masses -- 4.7280 6.8533 1.0732 Frc consts -- 0.6246 1.2391 0.2101 IR Inten -- 0.4066 0.8628 12.3111 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 -0.11 0.00 0.05 0.36 0.00 0.00 0.00 0.02 2 6 0.19 0.01 0.00 -0.17 0.02 0.00 0.00 0.00 -0.05 3 6 -0.19 0.01 0.00 -0.17 -0.02 0.00 0.00 0.00 -0.05 4 6 -0.18 -0.11 0.00 0.05 -0.36 0.00 0.00 0.00 0.02 5 6 -0.17 -0.12 0.00 0.29 -0.02 0.00 0.00 0.00 -0.01 6 6 0.17 -0.12 0.00 0.29 0.02 0.00 0.00 0.00 -0.01 7 1 0.08 -0.11 -0.01 0.04 0.33 -0.01 0.00 0.00 0.25 8 1 -0.08 -0.11 -0.01 0.04 -0.33 0.01 0.00 0.00 0.25 9 1 -0.24 0.04 0.00 0.16 0.20 0.00 0.00 0.00 0.11 10 1 0.24 0.04 0.00 0.16 -0.20 0.00 0.00 0.00 0.11 11 6 0.11 0.17 0.00 -0.16 -0.02 0.00 0.00 0.00 0.01 12 1 -0.13 0.18 -0.01 -0.16 -0.02 0.01 0.00 0.00 -0.43 13 1 0.20 0.40 0.00 -0.17 -0.03 -0.01 0.00 0.00 0.48 14 6 -0.11 0.17 0.00 -0.16 0.02 0.00 0.00 0.00 0.01 15 1 -0.20 0.40 0.00 -0.17 0.03 0.01 0.00 0.00 0.48 16 1 0.13 0.18 -0.01 -0.16 0.02 -0.01 0.00 0.00 -0.43 10 11 12 A A A Frequencies -- 594.9891 707.7361 805.4848 Red. masses -- 1.1189 2.6660 1.2633 Frc consts -- 0.2334 0.7868 0.4829 IR Inten -- 0.0003 0.0003 73.0167 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.05 0.00 0.00 -0.02 0.00 0.00 0.07 2 6 0.00 0.00 -0.03 0.00 0.00 0.26 0.00 0.00 -0.06 3 6 0.00 0.00 0.03 0.00 0.00 -0.26 0.00 0.00 -0.06 4 6 0.00 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 0.07 5 6 0.00 0.00 0.04 0.00 0.00 -0.07 0.00 0.00 0.05 6 6 0.00 0.00 -0.04 0.00 0.00 0.07 0.00 0.00 0.05 7 1 0.00 0.00 0.20 0.00 0.00 -0.48 0.00 0.00 -0.32 8 1 0.00 0.00 -0.20 0.00 0.00 0.48 0.00 0.00 -0.32 9 1 0.00 0.00 0.12 0.00 0.00 -0.06 0.00 0.00 -0.60 10 1 0.00 0.00 -0.12 0.00 0.00 0.06 0.00 0.00 -0.60 11 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 12 1 0.00 0.00 -0.45 0.00 0.00 -0.43 0.00 0.00 -0.06 13 1 0.00 0.00 0.48 0.00 0.00 0.08 0.00 0.00 0.16 14 6 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 15 1 0.00 0.00 -0.48 0.00 0.00 -0.08 0.00 0.00 0.16 16 1 0.00 0.00 0.45 0.00 0.00 0.43 0.00 0.00 -0.06 13 14 15 A A A Frequencies -- 817.6073 836.6650 895.7822 Red. masses -- 5.9926 3.4510 1.5248 Frc consts -- 2.3603 1.4233 0.7209 IR Inten -- 1.9429 0.7518 0.0002 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.23 0.00 -0.12 0.16 0.00 0.00 0.00 0.10 2 6 0.13 -0.01 0.00 0.05 0.16 0.00 0.00 0.00 -0.08 3 6 -0.13 -0.01 0.00 0.05 -0.16 0.00 0.00 0.00 0.08 4 6 0.07 -0.23 0.00 -0.12 -0.16 0.00 0.00 0.00 -0.10 5 6 0.31 0.17 0.00 -0.06 -0.02 0.00 0.00 0.00 -0.08 6 6 -0.31 0.17 0.00 -0.06 0.02 0.00 0.00 0.00 0.08 7 1 0.09 -0.21 0.01 -0.26 0.15 0.00 0.00 0.00 -0.56 8 1 -0.09 -0.21 0.01 -0.26 -0.15 0.00 0.00 0.00 0.56 9 1 0.34 0.05 0.02 -0.14 0.11 0.00 0.00 0.00 0.39 10 1 -0.34 0.05 0.02 -0.14 -0.11 0.00 0.00 0.00 -0.39 11 6 0.15 0.06 0.00 0.12 0.15 0.00 0.00 0.00 0.00 12 1 0.02 0.06 0.00 0.49 0.13 0.00 0.00 0.00 0.06 13 1 0.22 0.23 -0.01 0.03 -0.11 0.00 0.00 0.00 0.10 14 6 -0.15 0.06 0.00 0.12 -0.15 0.00 0.00 0.00 0.00 15 1 -0.22 0.23 -0.01 0.03 0.11 0.00 0.00 0.00 -0.10 16 1 -0.02 0.06 0.00 0.49 -0.13 0.00 0.00 0.00 -0.06 16 17 18 A A A Frequencies -- 951.4924 954.1774 958.9157 Red. masses -- 1.5681 1.5647 1.4495 Frc consts -- 0.8364 0.8394 0.7853 IR Inten -- 5.9332 2.6769 0.0357 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.08 0.00 -0.05 0.10 0.00 0.00 0.00 -0.11 2 6 0.03 -0.01 0.00 0.03 -0.02 0.00 0.00 0.00 0.02 3 6 0.03 0.01 0.00 -0.03 -0.02 0.00 0.00 0.00 0.02 4 6 -0.05 -0.08 0.00 0.05 0.10 0.00 0.00 0.00 -0.11 5 6 -0.04 -0.02 0.00 0.00 -0.02 0.00 0.00 0.00 0.08 6 6 -0.04 0.02 0.00 0.00 -0.02 0.00 0.00 0.00 0.08 7 1 -0.05 0.07 0.00 -0.11 0.08 0.00 0.00 0.00 0.54 8 1 -0.05 -0.07 0.00 0.11 0.08 0.00 0.00 0.00 0.54 9 1 -0.08 0.05 0.00 0.08 -0.16 0.00 0.00 0.00 -0.42 10 1 -0.08 -0.05 0.00 -0.08 -0.16 0.00 0.00 0.00 -0.42 11 6 0.09 -0.08 0.00 0.07 -0.08 0.00 0.00 0.00 0.01 12 1 -0.43 -0.04 0.00 -0.43 -0.04 0.00 0.00 0.00 -0.02 13 1 0.27 0.45 0.00 0.25 0.42 0.00 0.00 0.00 -0.10 14 6 0.09 0.08 0.00 -0.07 -0.08 0.00 0.00 0.00 0.01 15 1 0.27 -0.45 0.00 -0.25 0.42 0.00 0.00 0.00 -0.10 16 1 -0.43 0.04 0.00 0.43 -0.04 0.00 0.00 0.00 -0.02 19 20 21 A A A Frequencies -- 983.7668 1029.2114 1036.8001 Red. masses -- 1.6671 1.3926 1.3614 Frc consts -- 0.9506 0.8692 0.8622 IR Inten -- 0.0000 0.0015 187.9440 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.10 0.00 0.00 0.01 0.00 0.00 -0.01 2 6 0.00 0.00 0.02 0.00 0.00 -0.05 0.00 0.00 0.04 3 6 0.00 0.00 -0.02 0.00 0.00 0.05 0.00 0.00 0.04 4 6 0.00 0.00 0.10 0.00 0.00 -0.01 0.00 0.00 -0.01 5 6 0.00 0.00 -0.14 0.00 0.00 0.01 0.00 0.00 0.01 6 6 0.00 0.00 0.14 0.00 0.00 -0.01 0.00 0.00 0.01 7 1 0.00 0.00 0.37 0.00 0.00 -0.06 0.00 0.00 0.07 8 1 0.00 0.00 -0.37 0.00 0.00 0.06 0.00 0.00 0.07 9 1 0.00 0.00 0.57 0.00 0.00 -0.02 0.00 0.00 -0.01 10 1 0.00 0.00 -0.57 0.00 0.00 0.02 0.00 0.00 -0.01 11 6 0.00 0.00 0.01 0.00 0.00 0.12 0.00 0.00 -0.12 12 1 0.00 0.00 -0.05 0.00 0.00 -0.49 0.00 0.00 0.49 13 1 0.00 0.00 -0.07 0.00 0.00 -0.49 0.00 0.00 0.49 14 6 0.00 0.00 -0.01 0.00 0.00 -0.12 0.00 0.00 -0.12 15 1 0.00 0.00 0.07 0.00 0.00 0.49 0.00 0.00 0.49 16 1 0.00 0.00 0.05 0.00 0.00 0.49 0.00 0.00 0.49 22 23 24 A A A Frequencies -- 1099.1372 1163.6196 1194.5564 Red. masses -- 1.8781 1.4190 1.0639 Frc consts -- 1.3368 1.1320 0.8944 IR Inten -- 3.3479 16.1378 3.3855 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 0.00 0.00 -0.07 0.00 -0.02 0.00 0.00 2 6 -0.01 0.03 0.00 -0.06 0.08 0.00 0.02 -0.04 0.00 3 6 -0.01 -0.03 0.00 0.06 0.08 0.00 0.02 0.04 0.00 4 6 -0.03 0.06 0.00 0.00 -0.07 0.00 -0.02 0.00 0.00 5 6 0.09 0.16 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 6 6 0.09 -0.16 0.00 0.01 0.01 0.00 0.00 0.00 0.00 7 1 -0.58 -0.06 0.00 -0.31 -0.05 0.00 0.30 -0.01 0.00 8 1 -0.58 0.06 0.00 0.31 -0.05 0.00 0.30 0.01 0.00 9 1 -0.03 0.34 0.00 -0.26 0.50 0.00 -0.29 0.56 0.00 10 1 -0.03 -0.34 0.00 0.26 0.50 0.00 -0.29 -0.56 0.00 11 6 0.01 -0.02 0.00 0.00 -0.06 0.00 -0.01 0.01 0.00 12 1 -0.07 -0.01 0.00 -0.23 -0.03 0.00 0.04 0.00 0.00 13 1 0.03 0.04 0.00 0.04 0.08 0.00 -0.02 -0.04 0.00 14 6 0.01 0.02 0.00 0.00 -0.06 0.00 -0.01 -0.01 0.00 15 1 0.03 -0.04 0.00 -0.04 0.08 0.00 -0.02 0.04 0.00 16 1 -0.07 0.01 0.00 0.23 -0.03 0.00 0.04 0.00 0.00 25 26 27 A A A Frequencies -- 1268.0738 1314.9783 1330.1151 Red. masses -- 1.3564 1.2501 1.1721 Frc consts -- 1.2850 1.2736 1.2217 IR Inten -- 0.0114 7.4003 33.1737 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 0.07 -0.04 0.00 0.02 0.02 0.00 2 6 0.07 -0.09 0.00 0.00 0.05 0.00 0.06 -0.02 0.00 3 6 -0.07 -0.09 0.00 0.00 0.05 0.00 0.06 0.02 0.00 4 6 0.01 0.03 0.00 -0.07 -0.04 0.00 0.02 -0.02 0.00 5 6 0.00 0.02 0.00 -0.01 0.05 0.00 -0.02 -0.05 0.00 6 6 0.00 0.02 0.00 0.01 0.05 0.00 -0.02 0.05 0.00 7 1 -0.67 0.04 0.00 -0.16 -0.02 0.00 -0.21 0.02 0.00 8 1 0.67 0.04 0.00 0.16 -0.02 0.00 -0.21 -0.02 0.00 9 1 0.00 0.04 0.00 0.17 -0.33 0.00 -0.06 0.04 0.00 10 1 0.00 0.04 0.00 -0.17 -0.33 0.00 -0.06 -0.04 0.00 11 6 -0.01 0.04 0.00 0.01 0.00 0.00 0.02 0.02 0.00 12 1 0.14 0.02 0.00 -0.43 0.01 0.00 -0.44 0.02 0.00 13 1 -0.04 -0.08 0.00 -0.14 -0.34 0.00 -0.18 -0.46 0.00 14 6 0.01 0.04 0.00 -0.01 0.00 0.00 0.02 -0.02 0.00 15 1 0.04 -0.08 0.00 0.14 -0.34 0.00 -0.18 0.46 0.00 16 1 -0.14 0.02 0.00 0.43 0.01 0.00 -0.44 -0.02 0.00 28 29 30 A A A Frequencies -- 1354.6471 1378.1315 1414.9264 Red. masses -- 1.5155 1.7720 6.0126 Frc consts -- 1.6385 1.9828 7.0921 IR Inten -- 2.0686 4.0723 23.3431 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.05 0.00 -0.06 -0.01 0.00 0.19 -0.13 0.00 2 6 -0.07 0.04 0.00 -0.04 0.10 0.00 -0.19 0.31 0.00 3 6 0.07 0.04 0.00 -0.04 -0.10 0.00 -0.19 -0.31 0.00 4 6 -0.08 -0.05 0.00 -0.06 0.01 0.00 0.19 0.13 0.00 5 6 -0.03 0.05 0.00 0.02 0.12 0.00 0.00 -0.21 0.00 6 6 0.03 0.05 0.00 0.02 -0.12 0.00 0.00 0.21 0.00 7 1 -0.20 -0.03 0.00 0.53 -0.03 0.00 -0.08 -0.06 0.00 8 1 0.20 -0.03 0.00 0.53 0.03 0.00 -0.08 0.06 0.00 9 1 0.15 -0.32 0.00 0.12 -0.12 0.00 -0.24 0.36 0.00 10 1 -0.15 -0.32 0.00 0.12 0.12 0.00 -0.24 -0.36 0.00 11 6 -0.04 -0.05 0.00 0.06 0.02 0.00 0.05 -0.02 0.00 12 1 0.34 -0.04 0.00 -0.34 0.04 0.00 -0.23 0.02 0.00 13 1 0.15 0.41 0.00 -0.04 -0.19 0.00 0.06 0.12 0.00 14 6 0.04 -0.05 0.00 0.06 -0.02 0.00 0.05 0.02 0.00 15 1 -0.15 0.41 0.00 -0.04 0.19 0.00 0.06 -0.12 0.00 16 1 -0.34 -0.04 0.00 -0.34 -0.04 0.00 -0.23 -0.02 0.00 31 32 33 A A A Frequencies -- 1715.7554 1748.5711 1748.6510 Red. masses -- 10.1087 9.7326 9.4672 Frc consts -- 17.5330 17.5326 17.0560 IR Inten -- 0.3035 1.3471 0.8831 Atom AN X Y Z X Y Z X Y Z 1 6 0.40 0.18 0.00 0.08 0.07 0.00 0.22 0.11 0.00 2 6 -0.14 -0.08 0.00 0.36 0.31 0.00 0.32 0.18 0.00 3 6 -0.14 0.08 0.00 0.36 -0.30 0.00 -0.32 0.18 0.00 4 6 0.40 -0.18 0.00 0.07 -0.07 0.00 -0.22 0.11 0.00 5 6 -0.31 0.30 0.00 -0.11 0.11 0.00 0.25 -0.14 0.00 6 6 -0.31 -0.30 0.00 -0.11 -0.11 0.00 -0.25 -0.14 0.00 7 1 -0.04 0.16 0.00 0.11 0.07 0.00 0.04 0.11 0.00 8 1 -0.04 -0.16 0.00 0.11 -0.07 0.00 -0.04 0.11 0.00 9 1 -0.22 0.05 0.00 -0.08 0.00 0.00 0.04 0.19 0.00 10 1 -0.22 -0.05 0.00 -0.08 0.00 0.00 -0.04 0.19 0.00 11 6 0.07 0.06 0.00 -0.31 -0.21 0.00 -0.28 -0.17 0.00 12 1 0.01 0.06 0.00 -0.02 -0.19 0.00 0.03 -0.17 0.00 13 1 0.03 -0.01 0.00 -0.18 0.09 0.00 -0.16 0.09 0.00 14 6 0.07 -0.06 0.00 -0.31 0.21 0.00 0.28 -0.17 0.00 15 1 0.03 0.01 0.00 -0.18 -0.09 0.00 0.16 0.09 0.00 16 1 0.01 -0.06 0.00 -0.02 0.19 0.00 -0.03 -0.17 0.00 34 35 36 A A A Frequencies -- 1766.0099 2726.9568 2727.0268 Red. masses -- 9.7945 1.0956 1.0941 Frc consts -- 17.9977 4.8004 4.7941 IR Inten -- 0.0368 42.8975 37.5893 Atom AN X Y Z X Y Z X Y Z 1 6 0.35 0.14 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 2 6 -0.30 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.30 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.35 0.14 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 5 6 0.28 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.28 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.10 0.15 0.00 0.00 -0.07 0.00 0.00 0.09 0.00 8 1 0.10 0.15 0.00 0.00 0.07 0.00 0.00 0.09 0.00 9 1 0.04 0.20 0.00 -0.01 -0.01 0.00 -0.03 -0.02 0.00 10 1 -0.04 0.20 0.00 -0.01 0.01 0.00 0.03 -0.02 0.00 11 6 0.19 0.12 0.00 0.04 -0.05 0.00 -0.04 0.05 0.00 12 1 -0.02 0.12 0.00 0.04 0.47 0.00 -0.04 -0.46 0.00 13 1 0.10 -0.04 0.00 -0.50 0.18 0.00 0.48 -0.18 0.00 14 6 -0.19 0.12 0.00 0.04 0.05 0.00 0.04 0.05 0.00 15 1 -0.10 -0.04 0.00 -0.49 -0.17 0.00 -0.49 -0.18 0.00 16 1 0.02 0.12 0.00 0.04 -0.46 0.00 0.04 -0.47 0.00 37 38 39 A A A Frequencies -- 2744.9758 2748.5906 2755.6071 Red. masses -- 1.0700 1.0693 1.0733 Frc consts -- 4.7503 4.7594 4.8020 IR Inten -- 96.5340 39.1365 98.3027 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.03 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 -0.04 0.00 0.00 0.04 0.00 0.00 -0.03 0.00 5 6 0.03 0.01 0.00 -0.03 -0.01 0.00 -0.04 -0.02 0.00 6 6 -0.03 0.01 0.00 -0.03 0.01 0.00 0.04 -0.02 0.00 7 1 0.01 0.54 0.00 0.01 0.60 0.00 0.01 0.44 0.00 8 1 -0.01 0.54 0.00 0.01 -0.60 0.00 -0.01 0.44 0.00 9 1 -0.40 -0.20 0.00 0.32 0.16 0.00 0.49 0.25 0.00 10 1 0.40 -0.20 0.00 0.32 -0.16 0.00 -0.49 0.25 0.00 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 0.06 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 13 1 -0.06 0.02 0.00 -0.06 0.02 0.00 -0.05 0.02 0.00 14 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.06 0.02 0.00 -0.06 -0.02 0.00 0.05 0.02 0.00 16 1 -0.01 0.06 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 40 41 42 A A A Frequencies -- 2764.4258 2781.9071 2788.6729 Red. masses -- 1.0802 1.0544 1.0546 Frc consts -- 4.8637 4.8076 4.8319 IR Inten -- 190.4170 238.8504 115.3087 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 6 -0.05 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 -0.05 0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 7 1 -0.01 -0.35 0.00 0.00 -0.02 0.00 0.00 0.07 0.00 8 1 -0.01 0.35 0.00 0.00 -0.02 0.00 0.00 -0.07 0.00 9 1 0.54 0.27 0.00 -0.03 -0.02 0.00 -0.06 -0.03 0.00 10 1 0.54 -0.27 0.00 0.03 -0.02 0.00 -0.06 0.03 0.00 11 6 -0.01 0.00 0.00 0.04 0.03 0.00 -0.04 -0.03 0.00 12 1 0.00 0.06 0.00 -0.01 -0.52 0.00 0.01 0.52 0.00 13 1 0.07 -0.03 0.00 -0.43 0.19 0.00 0.42 -0.18 0.00 14 6 -0.01 0.00 0.00 -0.04 0.03 0.00 -0.04 0.03 0.00 15 1 0.07 0.03 0.00 0.43 0.19 0.00 0.42 0.18 0.00 16 1 0.00 -0.06 0.00 0.01 -0.52 0.00 0.01 -0.53 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 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 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 104.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 560.83361 766.082301326.90580 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00003 Z 0.00000 -0.00003 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15444 0.11306 0.06528 Rotational constants (GHZ): 3.21796 2.35581 1.36011 Zero-point vibrational energy 325781.7 (Joules/Mol) 77.86369 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 8.49 279.74 485.04 555.80 591.24 (Kelvin) 604.07 681.31 797.01 829.39 856.06 1018.27 1158.91 1176.35 1203.77 1288.83 1368.98 1372.85 1379.66 1415.42 1480.80 1491.72 1581.41 1674.19 1718.70 1824.47 1891.96 1913.74 1949.03 1982.82 2035.76 2468.59 2515.80 2515.92 2540.89 3923.48 3923.58 3949.40 3954.60 3964.70 3977.39 4002.54 4012.27 Zero-point correction= 0.124084 (Hartree/Particle) Thermal correction to Energy= 0.131217 Thermal correction to Enthalpy= 0.132161 Thermal correction to Gibbs Free Energy= 0.090773 Sum of electronic and zero-point Energies= 0.211374 Sum of electronic and thermal Energies= 0.218508 Sum of electronic and thermal Enthalpies= 0.219452 Sum of electronic and thermal Free Energies= 0.178063 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 82.340 27.505 87.110 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.837 Rotational 0.889 2.981 27.835 Vibrational 80.563 21.544 19.438 Vibration 1 0.593 1.987 9.059 Vibration 2 0.635 1.848 2.185 Vibration 3 0.718 1.601 1.226 Vibration 4 0.755 1.499 1.014 Vibration 5 0.775 1.446 0.923 Vibration 6 0.783 1.427 0.892 Vibration 7 0.830 1.309 0.728 Vibration 8 0.909 1.131 0.536 Vibration 9 0.933 1.082 0.492 Vibration 10 0.953 1.042 0.458 Q Log10(Q) Ln(Q) Total Bot 0.176845D-41 -41.752408 -96.138473 Total V=0 0.209895D+16 15.322001 35.280212 Vib (Bot) 0.156810D-54 -54.804627 -126.192317 Vib (Bot) 1 0.351066D+02 1.545389 3.558389 Vib (Bot) 2 0.102771D+01 0.011869 0.027330 Vib (Bot) 3 0.551795D+00 -0.258222 -0.594578 Vib (Bot) 4 0.465975D+00 -0.331637 -0.763623 Vib (Bot) 5 0.430240D+00 -0.366289 -0.843412 Vib (Bot) 6 0.418268D+00 -0.378546 -0.871634 Vib (Bot) 7 0.355140D+00 -0.449601 -1.035244 Vib (Bot) 8 0.282219D+00 -0.549413 -1.265071 Vib (Bot) 9 0.265280D+00 -0.576296 -1.326970 Vib (Bot) 10 0.252255D+00 -0.598161 -1.377316 Vib (V=0) 0.186116D+03 2.269783 5.226369 Vib (V=0) 1 0.356102D+02 1.551574 3.572631 Vib (V=0) 2 0.164288D+01 0.215607 0.496452 Vib (V=0) 3 0.124463D+01 0.095041 0.218840 Vib (V=0) 4 0.118347D+01 0.073158 0.168452 Vib (V=0) 5 0.115963D+01 0.064318 0.148098 Vib (V=0) 6 0.115188D+01 0.061407 0.141396 Vib (V=0) 7 0.111329D+01 0.046608 0.107319 Vib (V=0) 8 0.107415D+01 0.031065 0.071529 Vib (V=0) 9 0.106602D+01 0.027763 0.063928 Vib (V=0) 10 0.106003D+01 0.025318 0.058296 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.417251D+08 7.620397 17.546613 Rotational 0.270285D+06 5.431821 12.507230 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003229 -0.000003282 -0.000002526 2 6 0.000003785 0.000000037 0.000003148 3 6 0.000003251 0.000000605 0.000003651 4 6 -0.000003166 0.000003049 -0.000003751 5 6 0.000000860 -0.000001183 0.000000338 6 6 -0.000000050 0.000000886 0.000000656 7 1 0.000000010 0.000000911 0.000000081 8 1 0.000000339 -0.000001018 0.000000053 9 1 -0.000000209 0.000000052 0.000001007 10 1 0.000001027 0.000000149 -0.000000203 11 6 -0.000000845 0.000002115 -0.000000809 12 1 -0.000000249 0.000000725 -0.000000334 13 1 -0.000000611 0.000000561 -0.000000507 14 6 0.000000142 -0.000003747 0.000000165 15 1 -0.000000921 -0.000000213 -0.000000851 16 1 -0.000000134 0.000000353 -0.000000119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003785 RMS 0.000001711 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003610 RMS 0.000001206 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00002 0.00749 0.00976 0.01696 0.01841 Eigenvalues --- 0.02030 0.02121 0.02310 0.02338 0.02894 Eigenvalues --- 0.03045 0.04437 0.04448 0.08569 0.08590 Eigenvalues --- 0.10410 0.10591 0.10775 0.10935 0.11210 Eigenvalues --- 0.11225 0.14609 0.14737 0.15351 0.16556 Eigenvalues --- 0.18514 0.26235 0.26377 0.26901 0.26946 Eigenvalues --- 0.27528 0.27962 0.28032 0.28087 0.37883 Eigenvalues --- 0.38725 0.39902 0.42610 0.66343 0.71790 Eigenvalues --- 0.75015 0.76601 Angle between quadratic step and forces= 88.37 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00373906 RMS(Int)= 0.00000319 Iteration 2 RMS(Cart)= 0.00000552 RMS(Int)= 0.00000073 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78435 0.00000 0.00000 0.00001 0.00001 2.78435 R2 2.54499 0.00000 0.00000 0.00000 0.00000 2.54499 R3 2.05987 0.00000 0.00000 0.00000 0.00000 2.05986 R4 2.81089 0.00000 0.00000 0.00000 0.00000 2.81089 R5 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R6 2.78435 0.00000 0.00000 0.00001 0.00001 2.78435 R7 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R8 2.54499 0.00000 0.00000 0.00000 0.00000 2.54499 R9 2.05987 0.00000 0.00000 -0.00001 -0.00001 2.05986 R10 2.75558 0.00000 0.00000 0.00000 0.00000 2.75557 R11 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R12 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R13 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R14 2.04082 0.00000 0.00000 0.00000 0.00000 2.04082 R15 2.04083 0.00000 0.00000 0.00000 0.00000 2.04082 R16 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 A1 2.13220 0.00000 0.00000 0.00000 0.00000 2.13219 A2 2.03050 0.00000 0.00000 0.00000 0.00000 2.03050 A3 2.12049 0.00000 0.00000 0.00000 0.00001 2.12050 A4 2.04476 0.00000 0.00000 0.00001 0.00001 2.04476 A5 2.09611 0.00000 0.00000 0.00000 0.00001 2.09612 A6 2.14232 0.00000 0.00000 -0.00001 -0.00001 2.14231 A7 2.04476 0.00000 0.00000 0.00001 0.00001 2.04476 A8 2.14232 0.00000 0.00000 -0.00001 -0.00001 2.14231 A9 2.09611 0.00000 0.00000 0.00000 0.00000 2.09612 A10 2.13220 0.00000 0.00000 0.00000 0.00000 2.13219 A11 2.03050 0.00000 0.00000 0.00000 0.00000 2.03050 A12 2.12049 0.00000 0.00000 0.00001 0.00001 2.12050 A13 2.10622 0.00000 0.00000 0.00001 0.00001 2.10623 A14 2.12942 0.00000 0.00000 -0.00001 -0.00001 2.12942 A15 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 A16 2.10623 0.00000 0.00000 0.00001 0.00000 2.10623 A17 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A18 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 A19 2.15342 0.00000 0.00000 0.00000 0.00000 2.15342 A20 2.15867 0.00000 0.00000 -0.00001 -0.00001 2.15867 A21 1.97109 0.00000 0.00000 0.00001 0.00001 1.97110 A22 2.15867 0.00000 0.00000 0.00000 0.00000 2.15867 A23 2.15342 0.00000 0.00000 0.00000 0.00000 2.15342 A24 1.97110 0.00000 0.00000 0.00000 0.00000 1.97110 D1 0.00460 0.00000 0.00000 -0.00363 -0.00363 0.00097 D2 -3.13646 0.00000 0.00000 -0.00405 -0.00405 -3.14051 D3 -3.13740 0.00000 0.00000 -0.00331 -0.00331 -3.14071 D4 0.00473 0.00000 0.00000 -0.00373 -0.00373 0.00099 D5 -0.00032 0.00000 0.00000 0.00025 0.00025 -0.00007 D6 3.14123 0.00000 0.00000 0.00028 0.00028 3.14151 D7 -3.14149 0.00000 0.00000 -0.00008 -0.00008 -3.14157 D8 0.00007 0.00000 0.00000 -0.00006 -0.00006 0.00001 D9 -0.00649 0.00000 0.00000 0.00513 0.00513 -0.00137 D10 3.13455 0.00000 0.00000 0.00556 0.00556 3.14011 D11 3.13455 0.00000 0.00000 0.00556 0.00556 3.14011 D12 -0.00759 0.00000 0.00000 0.00599 0.00599 -0.00160 D13 -0.00061 0.00000 0.00000 0.00048 0.00048 -0.00013 D14 3.14081 0.00000 0.00000 0.00062 0.00062 3.14143 D15 3.14155 0.00000 0.00000 0.00003 0.00003 3.14158 D16 -0.00022 0.00000 0.00000 0.00018 0.00018 -0.00005 D17 0.00458 0.00000 0.00000 -0.00362 -0.00362 0.00097 D18 -3.13741 0.00000 0.00000 -0.00330 -0.00330 -3.14071 D19 -3.13648 0.00000 0.00000 -0.00404 -0.00404 -3.14051 D20 0.00471 0.00000 0.00000 -0.00372 -0.00372 0.00099 D21 -0.00022 0.00000 0.00000 0.00017 0.00017 -0.00005 D22 3.14155 0.00000 0.00000 0.00003 0.00003 3.14158 D23 3.14081 0.00000 0.00000 0.00062 0.00062 3.14143 D24 -0.00060 0.00000 0.00000 0.00048 0.00048 -0.00013 D25 -0.00031 0.00000 0.00000 0.00024 0.00024 -0.00007 D26 3.14124 0.00000 0.00000 0.00027 0.00027 3.14151 D27 -3.14148 0.00000 0.00000 -0.00009 -0.00009 -3.14157 D28 0.00007 0.00000 0.00000 -0.00006 -0.00006 0.00001 D29 -0.00198 0.00000 0.00000 0.00157 0.00157 -0.00041 D30 3.13965 0.00000 0.00000 0.00154 0.00154 3.14119 D31 3.13965 0.00000 0.00000 0.00154 0.00154 3.14119 D32 -0.00191 0.00000 0.00000 0.00152 0.00152 -0.00039 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.009619 0.001800 NO RMS Displacement 0.003739 0.001200 NO Predicted change in Energy=-2.268104D-09 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4734 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3468 -DE/DX = 0.0 ! ! R3 R(1,7) 1.09 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4875 -DE/DX = 0.0 ! ! R5 R(2,11) 1.3436 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4734 -DE/DX = 0.0 ! ! R7 R(3,14) 1.3436 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3468 -DE/DX = 0.0 ! ! R9 R(4,8) 1.09 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4582 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0887 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0887 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0795 -DE/DX = 0.0 ! ! R14 R(11,13) 1.08 -DE/DX = 0.0 ! ! R15 R(14,15) 1.08 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0795 -DE/DX = 0.0 ! ! A1 A(2,1,6) 122.1658 -DE/DX = 0.0 ! ! A2 A(2,1,7) 116.3391 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.4951 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.1559 -DE/DX = 0.0 ! ! A5 A(1,2,11) 120.0984 -DE/DX = 0.0 ! ! A6 A(3,2,11) 122.7457 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.1559 -DE/DX = 0.0 ! ! A8 A(2,3,14) 122.7457 -DE/DX = 0.0 ! ! A9 A(4,3,14) 120.0985 -DE/DX = 0.0 ! ! A10 A(3,4,5) 122.1659 -DE/DX = 0.0 ! ! A11 A(3,4,8) 116.339 -DE/DX = 0.0 ! ! A12 A(5,4,8) 121.4951 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.6777 -DE/DX = 0.0 ! ! A14 A(4,5,9) 122.007 -DE/DX = 0.0 ! ! A15 A(6,5,9) 117.3153 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.6778 -DE/DX = 0.0 ! ! A17 A(1,6,10) 122.0069 -DE/DX = 0.0 ! ! A18 A(5,6,10) 117.3152 -DE/DX = 0.0 ! ! A19 A(2,11,12) 123.3819 -DE/DX = 0.0 ! ! A20 A(2,11,13) 123.6829 -DE/DX = 0.0 ! ! A21 A(12,11,13) 112.9352 -DE/DX = 0.0 ! ! A22 A(3,14,15) 123.6826 -DE/DX = 0.0 ! ! A23 A(3,14,16) 123.382 -DE/DX = 0.0 ! ! A24 A(15,14,16) 112.9354 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.2635 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) -179.706 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.7597 -DE/DX = 0.0 ! ! D4 D(7,1,2,11) 0.2707 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0186 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.9795 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.9942 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.0039 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.3719 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) 179.5967 -DE/DX = 0.0 ! ! D11 D(11,2,3,4) 179.5967 -DE/DX = 0.0 ! ! D12 D(11,2,3,14) -0.4347 -DE/DX = 0.0 ! ! D13 D(1,2,11,12) -0.0347 -DE/DX = 0.0 ! ! D14 D(1,2,11,13) 179.9551 -DE/DX = 0.0 ! ! D15 D(3,2,11,12) 179.9975 -DE/DX = 0.0 ! ! D16 D(3,2,11,13) -0.0127 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 0.2627 -DE/DX = 0.0 ! ! D18 D(2,3,4,8) -179.7604 -DE/DX = 0.0 ! ! D19 D(14,3,4,5) -179.7068 -DE/DX = 0.0 ! ! D20 D(14,3,4,8) 0.2701 -DE/DX = 0.0 ! ! D21 D(2,3,14,15) -0.0125 -DE/DX = 0.0 ! ! D22 D(2,3,14,16) 179.9977 -DE/DX = 0.0 ! ! D23 D(4,3,14,15) 179.9552 -DE/DX = 0.0 ! ! D24 D(4,3,14,16) -0.0346 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) -0.0178 -DE/DX = 0.0 ! ! D26 D(3,4,5,9) 179.98 -DE/DX = 0.0 ! ! D27 D(8,4,5,6) -179.9935 -DE/DX = 0.0 ! ! D28 D(8,4,5,9) 0.0043 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) -0.1132 -DE/DX = 0.0 ! ! D30 D(4,5,6,10) 179.8886 -DE/DX = 0.0 ! ! D31 D(9,5,6,1) 179.8889 -DE/DX = 0.0 ! ! D32 D(9,5,6,10) -0.1093 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-281|Freq|RPM6|ZDO|C8H8|LH3115|20-Feb-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,1.2333885612,-2.7817857357,-1.5402396138|C,2.161 6938814,-1.9538262152,-0.7505070037|C,2.073818586,-0.479418285,-0.9263 677|C,1.071793195,0.0253858711,-1.8813867752|C,0.2586633499,-0.7983951 297,-2.5698212209|C,0.3410611011,-2.2435146471,-2.3933245201|H,1.30649 73939,-3.8600303822,-1.3980513708|H,1.0215709614,1.1074642918,-2.00287 33766|H,-0.4810746472,-0.4225531625,-3.2746423525|H,-0.3434618304,-2.8 577918438,-2.9758491854|C,3.039483021,-2.5351427236,0.084239128|H,3.11 20821895,-3.6036308366,0.2198305221|H,3.7453663432,-1.9852586465,0.688 9389385|C,2.8599576028,0.3804532258,-0.2571517793|H,3.6115389667,0.074 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Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 11:10:43 2018.