Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7788. 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 29-Nov-2017 ****************************************** %chk=H:\Yr3\Comp Labs\Transition Structures\Exercise 3\xylelene_pm6_nosym.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine gfprint pop=f ull ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.13926 1.83621 0.2599 C -0.89248 0.74986 0.06993 C -0.58795 -0.61757 0.01022 C 0.7837 -1.17856 0.00052 H -2.47149 2.23092 0.03944 H 0.10334 2.26473 1.30305 C -2.23913 1.16627 0.01966 C -1.65097 -1.5505 -0.01977 H 0.99064 -1.70045 0.97691 C -2.97696 -1.13126 -0.02003 C -3.27546 0.23826 -0.01032 H -1.42489 -2.61619 -0.03954 H -3.78273 -1.86343 -0.03001 H -4.31127 0.57089 -0.03052 O 1.49589 1.38722 -0.05017 H 0.00326 2.68476 -0.50321 H 0.8707 -1.98121 -0.7753 S 2.24222 0.00051 -0.38994 O 3.29746 -0.97152 0.52985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5102 estimate D2E/DX2 ! ! R2 R(1,6) 1.1283 estimate D2E/DX2 ! ! R3 R(1,15) 1.4623 estimate D2E/DX2 ! ! R4 R(1,16) 1.1493 estimate D2E/DX2 ! ! R5 R(2,3) 1.4022 estimate D2E/DX2 ! ! R6 R(2,7) 1.4105 estimate D2E/DX2 ! ! R7 R(3,4) 1.482 estimate D2E/DX2 ! ! R8 R(3,8) 1.4147 estimate D2E/DX2 ! ! R9 R(4,9) 1.1263 estimate D2E/DX2 ! ! R10 R(4,17) 1.1197 estimate D2E/DX2 ! ! R11 R(4,18) 1.9157 estimate D2E/DX2 ! ! R12 R(5,7) 1.0899 estimate D2E/DX2 ! ! R13 R(7,11) 1.3914 estimate D2E/DX2 ! ! R14 R(8,10) 1.3907 estimate D2E/DX2 ! ! R15 R(8,12) 1.0896 estimate D2E/DX2 ! ! R16 R(10,11) 1.4017 estimate D2E/DX2 ! ! R17 R(10,13) 1.0888 estimate D2E/DX2 ! ! R18 R(11,14) 1.0881 estimate D2E/DX2 ! ! R19 R(15,18) 1.611 estimate D2E/DX2 ! ! R20 R(18,19) 1.7042 estimate D2E/DX2 ! ! A1 A(2,1,6) 111.5764 estimate D2E/DX2 ! ! A2 A(2,1,15) 112.7231 estimate D2E/DX2 ! ! A3 A(2,1,16) 111.5146 estimate D2E/DX2 ! ! A4 A(6,1,15) 110.011 estimate D2E/DX2 ! ! A5 A(6,1,16) 109.2501 estimate D2E/DX2 ! ! A6 A(15,1,16) 101.2855 estimate D2E/DX2 ! ! A7 A(1,2,3) 123.951 estimate D2E/DX2 ! ! A8 A(1,2,7) 116.3837 estimate D2E/DX2 ! ! A9 A(3,2,7) 119.5874 estimate D2E/DX2 ! ! A10 A(2,3,4) 124.7818 estimate D2E/DX2 ! ! A11 A(2,3,8) 118.7395 estimate D2E/DX2 ! ! A12 A(4,3,8) 116.4687 estimate D2E/DX2 ! ! A13 A(3,4,9) 109.864 estimate D2E/DX2 ! ! A14 A(3,4,17) 110.3534 estimate D2E/DX2 ! ! A15 A(3,4,18) 118.2304 estimate D2E/DX2 ! ! A16 A(9,4,17) 104.728 estimate D2E/DX2 ! ! A17 A(9,4,18) 108.7839 estimate D2E/DX2 ! ! A18 A(17,4,18) 103.9351 estimate D2E/DX2 ! ! A19 A(2,7,5) 119.4258 estimate D2E/DX2 ! ! A20 A(2,7,11) 120.9949 estimate D2E/DX2 ! ! A21 A(5,7,11) 119.5451 estimate D2E/DX2 ! ! A22 A(3,8,10) 121.1759 estimate D2E/DX2 ! ! A23 A(3,8,12) 119.3067 estimate D2E/DX2 ! ! A24 A(10,8,12) 119.517 estimate D2E/DX2 ! ! A25 A(8,10,11) 119.8408 estimate D2E/DX2 ! ! A26 A(8,10,13) 120.1933 estimate D2E/DX2 ! ! A27 A(11,10,13) 119.9658 estimate D2E/DX2 ! ! A28 A(7,11,10) 119.549 estimate D2E/DX2 ! ! A29 A(7,11,14) 120.3658 estimate D2E/DX2 ! ! A30 A(10,11,14) 120.0847 estimate D2E/DX2 ! ! A31 A(1,15,18) 137.6314 estimate D2E/DX2 ! ! A32 A(4,18,15) 97.7058 estimate D2E/DX2 ! ! A33 A(4,18,19) 90.594 estimate D2E/DX2 ! ! A34 A(15,18,19) 131.6035 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -105.8962 estimate D2E/DX2 ! ! D2 D(6,1,2,7) 70.8708 estimate D2E/DX2 ! ! D3 D(15,1,2,3) 18.4756 estimate D2E/DX2 ! ! D4 D(15,1,2,7) -164.7574 estimate D2E/DX2 ! ! D5 D(16,1,2,3) 131.6258 estimate D2E/DX2 ! ! D6 D(16,1,2,7) -51.6072 estimate D2E/DX2 ! ! D7 D(2,1,15,18) -8.5975 estimate D2E/DX2 ! ! D8 D(6,1,15,18) 116.6296 estimate D2E/DX2 ! ! D9 D(16,1,15,18) -127.8731 estimate D2E/DX2 ! ! D10 D(1,2,3,4) -5.831 estimate D2E/DX2 ! ! D11 D(1,2,3,8) 172.977 estimate D2E/DX2 ! ! D12 D(7,2,3,4) 177.4997 estimate D2E/DX2 ! ! D13 D(7,2,3,8) -3.6923 estimate D2E/DX2 ! ! D14 D(1,2,7,5) 4.7072 estimate D2E/DX2 ! ! D15 D(1,2,7,11) -173.1588 estimate D2E/DX2 ! ! D16 D(3,2,7,5) -178.3766 estimate D2E/DX2 ! ! D17 D(3,2,7,11) 3.7573 estimate D2E/DX2 ! ! D18 D(2,3,4,9) 109.7505 estimate D2E/DX2 ! ! D19 D(2,3,4,17) -135.267 estimate D2E/DX2 ! ! D20 D(2,3,4,18) -15.8802 estimate D2E/DX2 ! ! D21 D(8,3,4,9) -69.082 estimate D2E/DX2 ! ! D22 D(8,3,4,17) 45.9005 estimate D2E/DX2 ! ! D23 D(8,3,4,18) 165.2873 estimate D2E/DX2 ! ! D24 D(2,3,8,10) 1.3951 estimate D2E/DX2 ! ! D25 D(2,3,8,12) -178.3934 estimate D2E/DX2 ! ! D26 D(4,3,8,10) -179.6985 estimate D2E/DX2 ! ! D27 D(4,3,8,12) 0.5129 estimate D2E/DX2 ! ! D28 D(3,4,18,15) 20.1949 estimate D2E/DX2 ! ! D29 D(3,4,18,19) 152.3749 estimate D2E/DX2 ! ! D30 D(9,4,18,15) -105.9592 estimate D2E/DX2 ! ! D31 D(9,4,18,19) 26.2207 estimate D2E/DX2 ! ! D32 D(17,4,18,15) 142.8751 estimate D2E/DX2 ! ! D33 D(17,4,18,19) -84.9449 estimate D2E/DX2 ! ! D34 D(2,7,11,10) -1.3977 estimate D2E/DX2 ! ! D35 D(2,7,11,14) 178.8689 estimate D2E/DX2 ! ! D36 D(5,7,11,10) -179.2612 estimate D2E/DX2 ! ! D37 D(5,7,11,14) 1.0054 estimate D2E/DX2 ! ! D38 D(3,8,10,11) 0.9493 estimate D2E/DX2 ! ! D39 D(3,8,10,13) -179.1884 estimate D2E/DX2 ! ! D40 D(12,8,10,11) -179.2626 estimate D2E/DX2 ! ! D41 D(12,8,10,13) 0.5997 estimate D2E/DX2 ! ! D42 D(8,10,11,7) -0.9539 estimate D2E/DX2 ! ! D43 D(8,10,11,14) 178.7803 estimate D2E/DX2 ! ! D44 D(13,10,11,7) 179.1835 estimate D2E/DX2 ! ! D45 D(13,10,11,14) -1.0823 estimate D2E/DX2 ! ! D46 D(1,15,18,4) -8.9666 estimate D2E/DX2 ! ! D47 D(1,15,18,19) -106.6754 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.139262 1.836210 0.259901 2 6 0 -0.892482 0.749855 0.069930 3 6 0 -0.587953 -0.617565 0.010220 4 6 0 0.783700 -1.178562 0.000520 5 1 0 -2.471486 2.230918 0.039436 6 1 0 0.103336 2.264729 1.303045 7 6 0 -2.239131 1.166269 0.019662 8 6 0 -1.650967 -1.550498 -0.019767 9 1 0 0.990637 -1.700454 0.976912 10 6 0 -2.976955 -1.131260 -0.020028 11 6 0 -3.275464 0.238255 -0.010316 12 1 0 -1.424891 -2.616188 -0.039544 13 1 0 -3.782731 -1.863432 -0.030011 14 1 0 -4.311271 0.570885 -0.030522 15 8 0 1.495894 1.387216 -0.050165 16 1 0 0.003261 2.684763 -0.503211 17 1 0 0.870698 -1.981205 -0.775301 18 16 0 2.242223 0.000514 -0.389936 19 8 0 3.297459 -0.971523 0.529846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510216 0.000000 3 C 2.571419 1.402191 0.000000 4 C 3.093773 2.556012 1.481973 0.000000 5 H 2.649605 2.165117 3.415026 4.714054 0.000000 6 H 1.128303 2.192503 3.233712 3.743757 2.868372 7 C 2.482597 1.410458 2.430749 3.825716 1.089889 8 C 3.840954 2.423834 1.414660 2.462996 3.869866 9 H 3.707686 3.220678 2.144549 1.126293 5.321733 10 C 4.312197 2.809219 2.443794 3.761009 3.400482 11 C 3.779792 2.438601 2.820561 4.299337 2.149317 12 H 4.728646 3.409647 2.167357 2.635574 4.959439 13 H 5.399392 3.897794 3.429345 4.617604 4.299754 14 H 4.636015 3.424944 3.908602 5.387045 2.478994 15 O 1.462254 2.474872 2.892268 2.663270 4.057088 16 H 1.149295 2.207876 3.393894 3.973425 2.573871 17 H 4.022350 3.358855 2.145745 1.119689 5.438379 18 S 2.866097 3.255666 2.924388 1.915715 5.232410 19 O 4.234435 4.553051 3.935953 2.577215 6.616408 6 7 8 9 10 6 H 0.000000 7 C 2.888051 0.000000 8 C 4.402655 2.779985 0.000000 9 H 4.076315 4.423328 2.827353 0.000000 10 C 4.771945 2.413421 1.390685 4.130334 0.000000 11 C 4.153047 1.391436 2.416344 4.788823 1.401704 12 H 5.287852 3.869557 1.089586 2.776063 2.148091 13 H 5.824111 3.400626 2.154635 4.881137 1.088784 14 H 4.912867 2.156563 3.402587 5.855265 2.162824 15 O 2.130827 3.742206 4.305093 3.293004 5.133226 16 H 1.857150 2.758177 4.572486 4.732420 4.865921 17 H 4.789188 4.495508 2.667421 1.778611 4.012141 18 S 3.545094 4.648579 4.207088 2.515558 5.353276 19 O 4.612330 5.956868 5.012405 2.460211 6.300488 11 12 13 14 15 11 C 0.000000 12 H 3.401958 0.000000 13 H 2.162128 2.475104 0.000000 14 H 1.088093 4.299849 2.491035 0.000000 15 O 4.907908 4.955637 6.199274 5.864294 0.000000 16 H 4.120484 5.509509 5.936643 4.827743 2.028998 17 H 4.764647 2.492844 4.714205 5.824145 3.501850 18 S 5.535838 4.518587 6.316954 6.588079 1.611023 19 O 6.705122 5.032864 7.158075 7.783689 3.024186 16 17 18 19 16 H 0.000000 17 H 4.753708 0.000000 18 S 3.497281 2.440655 0.000000 19 O 5.028655 2.934627 1.704224 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 0.139444 1.837544 0.245470 2 6 0 -0.892439 0.750184 0.062116 3 6 0 -0.587940 -0.617531 0.009435 4 6 0 0.783712 -1.178560 0.001611 5 1 0 -2.471486 2.231050 0.025019 6 1 0 0.104356 2.271606 1.286349 7 6 0 -2.239133 1.166313 0.010722 8 6 0 -1.650966 -1.550620 -0.014729 9 1 0 0.991445 -1.695248 0.980598 10 6 0 -2.976959 -1.131401 -0.016148 11 6 0 -3.275478 0.238144 -0.013481 12 1 0 -1.424892 -2.616398 -0.029019 13 1 0 -3.782733 -1.863623 -0.021584 14 1 0 -4.311305 0.570652 -0.034619 15 8 0 1.495831 1.386918 -0.063299 16 1 0 0.002815 2.682024 -0.522035 17 1 0 0.870093 -1.985318 -0.769999 18 16 0 2.241903 -0.001565 -0.396291 19 8 0 3.297895 -0.968686 0.527796 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2521424 0.6511940 0.5194838 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.263511485737 3.472454285228 0.463871759664 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 -1.686464791109 1.417642874724 0.117381700532 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 -1.111045940824 -1.166965099757 0.017829939670 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 1.481000797705 -2.227155508533 0.003044359936 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -4.670432176266 4.216073903739 0.047279597746 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 0.197204115230 4.292713069319 2.430846455423 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 19 - 22 -4.231348862091 2.204012401644 0.020261193612 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 23 - 26 -3.119873338940 -2.930247164934 -0.027833210803 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 27 - 27 1.873559385907 -3.203554868134 1.853061835154 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -5.625637469915 -2.138038036213 -0.030515506518 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -6.189756601726 0.450026301728 -0.025475163857 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -2.692655590095 -4.944275978621 -0.054837225785 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -7.148330066313 -3.521736775523 -0.040788464655 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -8.147186617606 1.078376651151 -0.065420100535 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 O15 Shell 15 SP 6 bf 39 - 42 2.826711044230 2.620895886347 -0.119618158293 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H16 Shell 16 S 6 bf 43 - 43 0.005320190120 5.068290134946 -0.986503225020 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 H17 Shell 17 S 6 bf 44 - 44 1.644237853317 -3.751707796096 -1.455087150642 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 S18 Shell 18 SPD 6 bf 45 - 53 4.236583281318 -0.002957532418 -0.748881940277 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O19 Shell 19 SP 6 bf 54 - 57 6.232118797220 -1.830550654524 0.997389269460 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.3614804118 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.156915530476E-01 A.U. after 24 cycles NFock= 23 Conv=0.37D-08 -V/T= 0.9995 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.11751 -1.08888 -1.02543 -0.99458 -0.97382 Alpha occ. eigenvalues -- -0.90754 -0.86364 -0.81787 -0.79262 -0.70336 Alpha occ. eigenvalues -- -0.65745 -0.62437 -0.60176 -0.58732 -0.57318 Alpha occ. eigenvalues -- -0.54633 -0.54201 -0.52791 -0.50145 -0.49192 Alpha occ. eigenvalues -- -0.47917 -0.45755 -0.44618 -0.42283 -0.38986 Alpha occ. eigenvalues -- -0.37293 -0.36637 -0.35637 -0.33267 Alpha virt. eigenvalues -- -0.03944 -0.00569 -0.00303 0.01591 0.04022 Alpha virt. eigenvalues -- 0.08002 0.09641 0.11531 0.13155 0.15250 Alpha virt. eigenvalues -- 0.16130 0.16466 0.16869 0.17226 0.17361 Alpha virt. eigenvalues -- 0.17577 0.17709 0.18379 0.18839 0.19299 Alpha virt. eigenvalues -- 0.19352 0.19997 0.20157 0.21087 0.21346 Alpha virt. eigenvalues -- 0.21482 0.21783 0.21889 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.11751 -1.08888 -1.02543 -0.99458 -0.97382 1 1 C 1S 0.20217 0.16296 0.40108 -0.23418 0.02109 2 1PX -0.00423 0.13943 0.02603 0.12468 -0.14022 3 1PY -0.08228 -0.06190 -0.02470 0.03530 -0.00017 4 1PZ -0.02068 -0.02985 -0.02630 -0.00748 0.01430 5 2 C 1S 0.38640 -0.06451 0.22497 -0.31048 0.16494 6 1PX -0.03785 0.13383 0.00213 -0.10797 -0.11331 7 1PY -0.07519 0.03743 0.16300 0.01574 0.12449 8 1PZ -0.00321 0.00349 0.01136 -0.01061 0.00410 9 3 C 1S 0.39488 -0.05050 -0.19342 -0.32839 -0.20533 10 1PX -0.06680 0.12963 -0.04571 -0.09192 0.05083 11 1PY 0.04595 0.00903 0.14944 -0.04683 0.13840 12 1PZ 0.00157 -0.00092 0.00638 -0.00612 0.00368 13 4 C 1S 0.19992 0.15053 -0.33145 -0.25852 -0.01145 14 1PX -0.05998 0.05858 -0.00242 0.10589 0.14956 15 1PY 0.05072 0.05883 -0.00674 -0.01068 0.03421 16 1PZ -0.00288 -0.00772 0.00889 -0.00421 -0.00495 17 5 H 1S 0.09272 -0.05907 0.09986 0.00823 0.16529 18 6 H 1S 0.06947 0.04825 0.15736 -0.09817 0.01885 19 7 C 1S 0.30955 -0.20082 0.20581 0.05531 0.36053 20 1PX 0.04744 0.02204 0.06196 -0.18142 -0.00049 21 1PY -0.10751 0.07568 0.01949 -0.07056 0.00089 22 1PZ 0.00265 -0.00062 0.00542 -0.00773 0.00431 23 8 C 1S 0.31576 -0.17977 -0.21281 0.03424 -0.35348 24 1PX 0.00265 0.05654 -0.04767 -0.19826 -0.01575 25 1PY 0.11912 -0.05921 -0.00971 -0.01148 -0.00856 26 1PZ 0.00200 -0.00079 0.00045 -0.00270 0.00002 27 9 H 1S 0.07360 0.05462 -0.14120 -0.10281 0.00086 28 10 C 1S 0.28229 -0.23326 -0.08547 0.35624 -0.15862 29 1PX 0.09006 -0.04786 -0.05017 -0.03264 -0.10273 30 1PY 0.07283 -0.05792 0.03805 0.08202 0.10663 31 1PZ 0.00103 -0.00053 0.00049 -0.00072 0.00061 32 11 C 1S 0.27991 -0.23874 0.05333 0.36309 0.18683 33 1PX 0.11182 -0.07100 0.02736 0.00818 0.04846 34 1PY -0.03050 0.02774 0.06237 -0.08197 0.13494 35 1PZ 0.00199 -0.00118 0.00182 -0.00138 0.00275 36 12 H 1S 0.09517 -0.04906 -0.09989 -0.00143 -0.15821 37 13 H 1S 0.07864 -0.07263 -0.03394 0.14663 -0.07011 38 14 H 1S 0.07764 -0.07451 0.02158 0.14909 0.08272 39 15 O 1S 0.26831 0.63520 0.24688 0.35157 -0.22326 40 1PX -0.05647 -0.04399 -0.19755 0.11414 0.07501 41 1PY -0.06821 -0.14980 0.12760 -0.09137 -0.07007 42 1PZ 0.00593 0.00362 0.03650 -0.02537 -0.00708 43 16 H 1S 0.06910 0.05020 0.16813 -0.09075 0.01588 44 17 H 1S 0.07473 0.04972 -0.15029 -0.10752 -0.01190 45 18 S 1S 0.18885 0.40300 -0.36095 0.12244 0.33879 46 1PX -0.08524 -0.13170 -0.00719 -0.00124 0.08675 47 1PY 0.02862 0.10372 0.12619 0.14528 -0.13769 48 1PZ 0.04601 0.09857 -0.08750 0.02711 0.10366 49 1D 0 -0.01175 -0.02556 0.01276 -0.01150 -0.00559 50 1D+1 -0.00272 -0.00441 -0.00855 -0.00171 0.01633 51 1D-1 0.00164 0.00568 0.01038 0.01003 -0.01727 52 1D+2 -0.00170 -0.01290 0.00446 -0.02049 0.00112 53 1D-2 -0.01101 -0.03255 0.00508 -0.03034 -0.01382 54 19 O 1S 0.02835 0.07338 -0.25745 -0.00820 0.41404 55 1PX -0.02692 -0.05628 0.09966 -0.00008 -0.11226 56 1PY 0.01754 0.04529 -0.06940 0.01888 0.09285 57 1PZ -0.01042 -0.02595 0.07009 -0.00097 -0.08924 6 7 8 9 10 O O O O O Eigenvalues -- -0.90754 -0.86364 -0.81787 -0.79262 -0.70336 1 1 C 1S 0.36444 0.20241 -0.10533 0.08143 0.23359 2 1PX 0.03587 0.07436 0.23755 -0.04322 -0.03432 3 1PY 0.05161 0.06720 0.04311 0.13252 0.13639 4 1PZ 0.00861 0.00708 -0.02402 0.00958 0.07951 5 2 C 1S -0.04790 -0.22853 -0.18742 -0.17157 -0.15839 6 1PX 0.13396 0.11909 -0.08180 -0.18804 0.16757 7 1PY 0.11566 0.09643 -0.11932 0.29204 -0.05650 8 1PZ 0.02183 0.01259 -0.01814 0.00577 0.02928 9 3 C 1S -0.13075 -0.08336 0.15750 -0.23789 0.13604 10 1PX -0.06174 0.26373 -0.03731 -0.04842 -0.15156 11 1PY -0.03205 -0.12238 -0.15816 -0.29283 -0.11173 12 1PZ 0.00461 -0.00192 -0.00135 -0.01319 -0.00430 13 4 C 1S -0.12428 0.44369 0.00176 0.09278 -0.25853 14 1PX 0.05844 0.00965 -0.15182 0.08637 -0.03671 15 1PY -0.02250 -0.07061 -0.08694 -0.12533 0.14609 16 1PZ 0.00905 -0.00317 0.02921 -0.01650 -0.03305 17 5 H 1S -0.09732 0.01166 0.06893 0.25377 -0.06523 18 6 H 1S 0.17099 0.10325 -0.05409 0.07252 0.18716 19 7 C 1S -0.24392 -0.03790 0.13711 0.31775 -0.14257 20 1PX 0.04857 -0.20996 -0.18374 -0.00559 -0.24390 21 1PY 0.03045 0.00117 -0.02665 0.18752 -0.05506 22 1PZ 0.00381 -0.00457 -0.00955 0.00507 -0.00025 23 8 C 1S 0.19243 -0.19230 0.05313 0.32428 0.16765 24 1PX -0.15520 -0.00456 0.22633 -0.01784 0.22589 25 1PY -0.04322 -0.05454 0.03173 -0.18934 0.04714 26 1PZ -0.00042 -0.00185 0.00218 -0.00530 0.00132 27 9 H 1S -0.03523 0.20845 0.02252 0.07417 -0.17793 28 10 C 1S 0.28549 0.10782 -0.27213 -0.07830 -0.21969 29 1PX 0.03810 -0.17599 0.04726 0.19091 0.08180 30 1PY -0.09626 0.12314 0.08909 -0.19771 0.14836 31 1PZ -0.00058 -0.00108 0.00100 -0.00054 0.00099 32 11 C 1S -0.08985 0.33341 0.12333 -0.16726 0.20922 33 1PX -0.05098 -0.10547 0.03169 0.10805 -0.10852 34 1PY -0.17398 -0.02597 0.20192 0.20182 0.13066 35 1PZ -0.00141 -0.00216 0.00006 0.00361 -0.00030 36 12 H 1S 0.09262 -0.05271 0.03311 0.25405 0.07498 37 13 H 1S 0.14878 0.07634 -0.17696 -0.03947 -0.20181 38 14 H 1S -0.04229 0.20259 0.07318 -0.09904 0.18613 39 15 O 1S -0.06824 -0.10394 0.27109 -0.00049 -0.19138 40 1PX -0.20164 -0.18573 -0.11994 0.04583 0.01406 41 1PY 0.16168 0.12130 0.22544 0.00382 -0.08535 42 1PZ 0.07660 0.04457 0.06647 -0.01486 0.00731 43 16 H 1S 0.16698 0.10381 -0.03598 0.09422 0.13840 44 17 H 1S -0.04549 0.22728 0.01864 0.10768 -0.17152 45 18 S 1S 0.00317 -0.08024 -0.33667 0.09794 0.31297 46 1PX 0.16245 -0.10797 0.13146 -0.02340 0.05281 47 1PY -0.16822 -0.14662 -0.03886 -0.00679 0.03647 48 1PZ 0.07250 -0.03918 0.03130 -0.01191 -0.00010 49 1D 0 0.01328 0.00611 0.01043 -0.00214 0.00599 50 1D+1 0.02194 -0.00804 0.01335 -0.00194 0.00601 51 1D-1 -0.02389 -0.00645 -0.00979 0.00125 0.00011 52 1D+2 0.01816 0.01942 0.00573 -0.00785 0.00625 53 1D-2 -0.00401 0.04655 -0.00606 0.00757 -0.01544 54 19 O 1S 0.52489 -0.19652 0.46374 -0.14915 -0.19697 55 1PX -0.06571 -0.00210 0.03670 -0.02271 -0.05949 56 1PY 0.05964 -0.04817 -0.01959 0.00468 0.09602 57 1PZ -0.06383 0.01733 0.01691 -0.01114 -0.07127 11 12 13 14 15 O O O O O Eigenvalues -- -0.65745 -0.62437 -0.60176 -0.58732 -0.57318 1 1 C 1S -0.02167 0.09577 0.00711 -0.01678 0.08909 2 1PX 0.27394 -0.17964 0.05799 0.14415 -0.09047 3 1PY 0.07607 0.29528 -0.11964 0.28873 0.06969 4 1PZ -0.03245 0.15115 0.51726 0.05110 -0.06177 5 2 C 1S -0.06611 -0.04285 -0.01865 -0.16447 -0.17284 6 1PX -0.16740 -0.20595 0.04275 -0.10541 0.19879 7 1PY -0.16300 0.13113 -0.07875 -0.17464 -0.02130 8 1PZ -0.04200 0.05956 0.24350 -0.02659 -0.02666 9 3 C 1S -0.09061 -0.01193 -0.02150 0.24436 0.02791 10 1PX -0.18029 -0.09284 0.04915 0.07607 0.19965 11 1PY 0.09390 -0.20823 0.07573 -0.02788 0.02703 12 1PZ -0.02219 0.03323 0.19142 -0.01102 -0.02754 13 4 C 1S 0.03849 0.06672 0.02708 -0.03727 0.06066 14 1PX 0.26626 -0.05867 0.02188 -0.18428 -0.12348 15 1PY -0.03417 -0.21338 0.03683 0.18503 0.18216 16 1PZ -0.04923 0.05839 0.24948 -0.00605 -0.01956 17 5 H 1S -0.14849 -0.14503 0.01498 0.28574 0.06874 18 6 H 1S -0.01739 0.21686 0.29011 0.10008 0.02910 19 7 C 1S 0.01294 -0.07344 0.03402 0.14216 0.03637 20 1PX 0.01561 0.20827 -0.10577 -0.03737 -0.29607 21 1PY -0.24000 -0.13075 -0.02259 0.29629 0.00342 22 1PZ -0.01632 0.03486 0.11381 -0.00538 -0.02926 23 8 C 1S -0.02675 -0.07932 0.00006 -0.14630 -0.03721 24 1PX -0.12030 0.13425 -0.11249 0.02861 -0.27558 25 1PY 0.20870 0.21191 -0.02957 0.20158 0.16908 26 1PZ -0.00707 0.02129 0.09246 0.00064 -0.01461 27 9 H 1S 0.03187 0.11350 0.14236 -0.10166 -0.05178 28 10 C 1S -0.02803 0.01492 0.00871 0.15757 0.07790 29 1PX 0.23594 -0.02561 0.07818 -0.20877 0.29801 30 1PY 0.12899 0.27239 -0.07487 -0.17432 0.01315 31 1PZ -0.00175 0.01283 0.05600 -0.00243 -0.00853 32 11 C 1S -0.06517 0.00487 -0.01837 -0.17164 -0.04004 33 1PX 0.30336 0.09695 0.07917 0.00611 0.32765 34 1PY -0.03688 -0.26384 0.09173 -0.02982 0.07711 35 1PZ -0.00110 0.01519 0.06488 -0.00173 -0.00742 36 12 H 1S -0.15819 -0.15317 0.00158 -0.21102 -0.17818 37 13 H 1S -0.18265 -0.10219 -0.00093 0.26952 -0.12017 38 14 H 1S -0.22454 -0.11255 -0.04220 -0.09934 -0.22294 39 15 O 1S -0.01543 0.08849 -0.00896 0.01772 -0.10015 40 1PX -0.26049 0.39690 0.06026 0.07429 0.01072 41 1PY 0.22613 0.00587 -0.10241 0.21565 -0.23424 42 1PZ 0.08999 -0.02451 0.42997 0.06283 -0.17885 43 16 H 1S 0.01400 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0.85227 38 14 H 1S 0.00000 0.00000 0.84857 39 15 O 1S 0.00000 0.00000 0.00000 1.83502 40 1PX 0.00000 0.00000 0.00000 0.00000 1.39867 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 1.54130 42 1PZ 0.00000 1.82410 43 16 H 1S 0.00000 0.00000 0.84899 44 17 H 1S 0.00000 0.00000 0.00000 0.81552 45 18 S 1S 0.00000 0.00000 0.00000 0.00000 1.87664 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PX 0.87401 47 1PY 0.00000 0.80531 48 1PZ 0.00000 0.00000 0.96451 49 1D 0 0.00000 0.00000 0.00000 0.05842 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.03032 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D-1 0.04039 52 1D+2 0.00000 0.03693 53 1D-2 0.00000 0.00000 0.16172 54 19 O 1S 0.00000 0.00000 0.00000 1.95884 55 1PX 0.00000 0.00000 0.00000 0.00000 1.61400 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.50086 57 1PZ 0.00000 1.64525 Gross orbital populations: 1 1 1 C 1S 1.11635 2 1PX 0.75414 3 1PY 0.98395 4 1PZ 1.11259 5 2 C 1S 1.10212 6 1PX 0.97735 7 1PY 0.98306 8 1PZ 1.05140 9 3 C 1S 1.08219 10 1PX 0.92930 11 1PY 0.94232 12 1PZ 0.95319 13 4 C 1S 1.14244 14 1PX 1.04214 15 1PY 1.13521 16 1PZ 1.21007 17 5 H 1S 0.85325 18 6 H 1S 0.85514 19 7 C 1S 1.10549 20 1PX 0.96964 21 1PY 1.06309 22 1PZ 1.00135 23 8 C 1S 1.11075 24 1PX 0.98501 25 1PY 1.07124 26 1PZ 1.03733 27 9 H 1S 0.78261 28 10 C 1S 1.10540 29 1PX 1.01846 30 1PY 1.01255 31 1PZ 0.97524 32 11 C 1S 1.10471 33 1PX 1.05587 34 1PY 0.98528 35 1PZ 1.01448 36 12 H 1S 0.84368 37 13 H 1S 0.85227 38 14 H 1S 0.84857 39 15 O 1S 1.83502 40 1PX 1.39867 41 1PY 1.54130 42 1PZ 1.82410 43 16 H 1S 0.84899 44 17 H 1S 0.81552 45 18 S 1S 1.87664 46 1PX 0.87401 47 1PY 0.80531 48 1PZ 0.96451 49 1D 0 0.05842 50 1D+1 0.03032 51 1D-1 0.04039 52 1D+2 0.03693 53 1D-2 0.16172 54 19 O 1S 1.95884 55 1PX 1.61400 56 1PY 1.50086 57 1PZ 1.64525 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.967031 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.113927 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.906995 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.529859 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.853255 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.855139 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 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 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.139564 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.204324 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.782611 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.111656 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.160343 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843682 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 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 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.852265 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.848569 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.599087 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.848987 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.815518 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.848244 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 S 0.000000 19 O 6.718943 Mulliken charges: 1 1 C 0.032969 2 C -0.113927 3 C 0.093005 4 C -0.529859 5 H 0.146745 6 H 0.144861 7 C -0.139564 8 C -0.204324 9 H 0.217389 10 C -0.111656 11 C -0.160343 12 H 0.156318 13 H 0.147735 14 H 0.151431 15 O -0.599087 16 H 0.151013 17 H 0.184482 18 S 1.151756 19 O -0.718943 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.328843 2 C -0.113927 3 C 0.093005 4 C -0.127988 7 C 0.007181 8 C -0.048006 10 C 0.036079 11 C -0.008912 15 O -0.599087 18 S 1.151756 19 O -0.718943 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.1420 Y= 1.3853 Z= -2.1418 Tot= 5.7399 N-N= 3.353614804118D+02 E-N=-5.996773901846D+02 KE=-3.395119873054D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.117507 -1.087878 2 O -1.088882 -0.933329 3 O -1.025430 -0.949210 4 O -0.994584 -0.954594 5 O -0.973823 -0.886480 6 O -0.907544 -0.829421 7 O -0.863635 -0.840102 8 O -0.817869 -0.718982 9 O -0.792617 -0.774424 10 O -0.703360 -0.682207 11 O -0.657448 -0.576718 12 O -0.624369 -0.552771 13 O -0.601760 -0.551697 14 O -0.587319 -0.576329 15 O -0.573182 -0.506512 16 O -0.546332 -0.541801 17 O -0.542012 -0.480634 18 O -0.527911 -0.504338 19 O -0.501451 -0.413858 20 O -0.491917 -0.447656 21 O -0.479168 -0.440520 22 O -0.457551 -0.437784 23 O -0.446183 -0.383985 24 O -0.422831 -0.337453 25 O -0.389856 -0.281466 26 O -0.372926 -0.258664 27 O -0.366373 -0.380953 28 O -0.356370 -0.391064 29 O -0.332668 -0.254766 30 V -0.039435 -0.162607 31 V -0.005690 -0.285509 32 V -0.003031 -0.282309 33 V 0.015911 -0.178878 34 V 0.040220 -0.112095 35 V 0.080019 -0.242400 36 V 0.096407 -0.126376 37 V 0.115305 -0.211030 38 V 0.131551 -0.201280 39 V 0.152497 -0.232836 40 V 0.161301 -0.198828 41 V 0.164658 -0.183444 42 V 0.168692 -0.195947 43 V 0.172257 -0.130428 44 V 0.173614 -0.228213 45 V 0.175766 -0.205217 46 V 0.177093 -0.200014 47 V 0.183795 -0.231293 48 V 0.188386 -0.171209 49 V 0.192990 -0.238448 50 V 0.193517 -0.136529 51 V 0.199967 -0.229376 52 V 0.201569 -0.138818 53 V 0.210867 -0.238181 54 V 0.213461 -0.236101 55 V 0.214817 -0.227436 56 V 0.217828 -0.085311 57 V 0.218888 -0.181364 Total kinetic energy from orbitals=-3.395119873054D+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 0.007196045 -0.010839475 -0.010198335 2 6 0.003540774 0.006097390 0.003412264 3 6 0.000732803 0.003008382 0.000156677 4 6 0.015515693 0.004628862 -0.012456935 5 1 -0.000125915 0.000030584 -0.000454699 6 1 0.007013071 -0.008145020 -0.011106253 7 6 0.001270639 0.000225266 0.002979684 8 6 0.000356387 0.000513134 -0.001454802 9 1 0.003865666 0.006574304 -0.006374186 10 6 0.000564434 -0.000047291 -0.000178576 11 6 0.000743676 0.000624606 -0.001742530 12 1 0.000025623 -0.000216009 0.000027118 13 1 -0.000177600 -0.000220827 0.000001883 14 1 -0.000123615 0.000130520 0.000143045 15 8 -0.003078345 0.025089835 0.003666482 16 1 0.004388342 -0.013604785 0.012240595 17 1 0.000460467 0.002960171 0.005028713 18 16 0.035386396 -0.100755040 0.082050960 19 8 -0.077554538 0.083945392 -0.065741106 ------------------------------------------------------------------- Cartesian Forces: Max 0.100755040 RMS 0.025710082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.131381740 RMS 0.014582911 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00700 0.01032 0.01414 0.01556 0.01673 Eigenvalues --- 0.02023 0.02044 0.02071 0.02128 0.02132 Eigenvalues --- 0.02164 0.03807 0.05367 0.06457 0.07187 Eigenvalues --- 0.07363 0.10688 0.10923 0.11863 0.12426 Eigenvalues --- 0.13376 0.15989 0.16000 0.16000 0.16000 Eigenvalues --- 0.18874 0.21997 0.22452 0.23119 0.23694 Eigenvalues --- 0.24485 0.24783 0.28770 0.30736 0.30815 Eigenvalues --- 0.30934 0.31595 0.33575 0.34826 0.34861 Eigenvalues --- 0.34954 0.35034 0.35387 0.36049 0.40222 Eigenvalues --- 0.40703 0.43716 0.44898 0.45926 0.46868 Eigenvalues --- 0.48194 RFO step: Lambda=-5.81366714D-02 EMin= 6.99695134D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.775 Iteration 1 RMS(Cart)= 0.03791193 RMS(Int)= 0.00546885 Iteration 2 RMS(Cart)= 0.00518327 RMS(Int)= 0.00045777 Iteration 3 RMS(Cart)= 0.00001672 RMS(Int)= 0.00045762 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00045762 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85389 -0.00893 0.00000 -0.01954 -0.01949 2.83441 R2 2.13218 -0.01358 0.00000 -0.02879 -0.02879 2.10339 R3 2.76326 -0.02790 0.00000 -0.05294 -0.05281 2.71045 R4 2.17185 -0.01869 0.00000 -0.04187 -0.04187 2.12998 R5 2.64976 -0.00399 0.00000 -0.00487 -0.00485 2.64491 R6 2.66538 -0.00161 0.00000 -0.00270 -0.00271 2.66267 R7 2.80052 -0.00406 0.00000 -0.00532 -0.00534 2.79518 R8 2.67332 -0.00105 0.00000 -0.00155 -0.00157 2.67175 R9 2.12838 -0.00786 0.00000 -0.01657 -0.01657 2.11181 R10 2.11590 -0.00557 0.00000 -0.01154 -0.01154 2.10437 R11 3.62018 -0.03000 0.00000 -0.09328 -0.09347 3.52671 R12 2.05959 0.00005 0.00000 0.00009 0.00009 2.05968 R13 2.62943 -0.00044 0.00000 -0.00074 -0.00072 2.62871 R14 2.62801 -0.00023 0.00000 -0.00018 -0.00017 2.62784 R15 2.05902 0.00022 0.00000 0.00041 0.00041 2.05943 R16 2.64884 0.00071 0.00000 0.00114 0.00117 2.65001 R17 2.05750 0.00028 0.00000 0.00053 0.00053 2.05804 R18 2.05620 0.00015 0.00000 0.00029 0.00029 2.05649 R19 3.04439 -0.00695 0.00000 -0.01111 -0.01108 3.03332 R20 3.22052 -0.13138 0.00000 -0.24705 -0.24705 2.97346 A1 1.94738 0.00209 0.00000 0.01076 0.01061 1.95799 A2 1.96739 0.01288 0.00000 0.03026 0.03021 1.99760 A3 1.94630 -0.00275 0.00000 -0.00099 -0.00062 1.94568 A4 1.92005 -0.00937 0.00000 -0.03584 -0.03563 1.88442 A5 1.90677 0.00185 0.00000 0.00704 0.00678 1.91355 A6 1.76777 -0.00570 0.00000 -0.01439 -0.01476 1.75301 A7 2.16335 -0.00053 0.00000 -0.00108 -0.00128 2.16207 A8 2.03128 0.00000 0.00000 -0.00034 -0.00016 2.03112 A9 2.08719 0.00057 0.00000 0.00169 0.00169 2.08888 A10 2.17785 -0.00518 0.00000 -0.00894 -0.00917 2.16869 A11 2.07240 0.00161 0.00000 0.00234 0.00238 2.07477 A12 2.03276 0.00355 0.00000 0.00650 0.00666 2.03942 A13 1.91749 0.00253 0.00000 0.00885 0.00869 1.92618 A14 1.92603 0.00456 0.00000 0.01923 0.01928 1.94531 A15 2.06351 -0.00385 0.00000 -0.01111 -0.01165 2.05186 A16 1.82785 -0.00037 0.00000 0.00144 0.00129 1.82914 A17 1.89864 -0.00407 0.00000 -0.02431 -0.02433 1.87431 A18 1.81401 0.00148 0.00000 0.00715 0.00745 1.82146 A19 2.08437 0.00043 0.00000 0.00142 0.00142 2.08579 A20 2.11176 -0.00058 0.00000 -0.00162 -0.00167 2.11009 A21 2.08646 0.00020 0.00000 0.00056 0.00056 2.08701 A22 2.11492 -0.00125 0.00000 -0.00251 -0.00256 2.11236 A23 2.08230 0.00065 0.00000 0.00133 0.00135 2.08365 A24 2.08597 0.00060 0.00000 0.00118 0.00120 2.08717 A25 2.09162 -0.00029 0.00000 0.00011 0.00012 2.09174 A26 2.09777 0.00010 0.00000 -0.00022 -0.00022 2.09755 A27 2.09380 0.00019 0.00000 0.00011 0.00010 2.09390 A28 2.08652 0.00001 0.00000 0.00048 0.00049 2.08701 A29 2.10078 -0.00010 0.00000 -0.00056 -0.00057 2.10021 A30 2.09587 0.00009 0.00000 0.00009 0.00008 2.09596 A31 2.40212 -0.01974 0.00000 -0.05771 -0.05779 2.34433 A32 1.70529 0.01718 0.00000 0.05389 0.05442 1.75971 A33 1.58116 0.00412 0.00000 0.03457 0.03639 1.61755 A34 2.29691 -0.01059 0.00000 -0.04872 -0.05092 2.24599 D1 -1.84824 0.00193 0.00000 0.01575 0.01599 -1.83225 D2 1.23693 0.00266 0.00000 0.02123 0.02142 1.25835 D3 0.32246 0.00098 0.00000 -0.00028 0.00019 0.32265 D4 -2.87556 0.00172 0.00000 0.00520 0.00563 -2.86993 D5 2.29730 0.00001 0.00000 -0.00039 -0.00012 2.29719 D6 -0.90072 0.00075 0.00000 0.00509 0.00532 -0.89540 D7 -0.15006 -0.00595 0.00000 -0.03637 -0.03554 -0.18559 D8 2.03557 -0.00086 0.00000 -0.02739 -0.02726 2.00831 D9 -2.23181 -0.00530 0.00000 -0.04072 -0.03990 -2.27170 D10 -0.10177 0.00301 0.00000 0.01798 0.01820 -0.08357 D11 3.01902 0.00163 0.00000 0.01162 0.01174 3.03076 D12 3.09795 0.00227 0.00000 0.01240 0.01266 3.11061 D13 -0.06444 0.00089 0.00000 0.00604 0.00620 -0.05824 D14 0.08216 -0.00061 0.00000 -0.00396 -0.00398 0.07818 D15 -3.02219 -0.00198 0.00000 -0.01518 -0.01527 -3.03746 D16 -3.11326 0.00006 0.00000 0.00118 0.00112 -3.11214 D17 0.06558 -0.00132 0.00000 -0.01005 -0.01018 0.05540 D18 1.91551 -0.00525 0.00000 -0.03369 -0.03383 1.88168 D19 -2.36085 -0.00162 0.00000 -0.01585 -0.01572 -2.37657 D20 -0.27716 0.00134 0.00000 0.00156 0.00170 -0.27547 D21 -1.20571 -0.00388 0.00000 -0.02742 -0.02745 -1.23316 D22 0.80111 -0.00025 0.00000 -0.00958 -0.00934 0.79178 D23 2.88481 0.00271 0.00000 0.00783 0.00807 2.89288 D24 0.02435 -0.00005 0.00000 0.00057 0.00050 0.02485 D25 -3.11355 0.00019 0.00000 0.00064 0.00064 -3.11291 D26 -3.13633 -0.00142 0.00000 -0.00545 -0.00567 3.14119 D27 0.00895 -0.00118 0.00000 -0.00538 -0.00553 0.00343 D28 0.35247 -0.00151 0.00000 -0.01577 -0.01651 0.33596 D29 2.65944 -0.00916 0.00000 -0.05138 -0.05034 2.60911 D30 -1.84934 0.00180 0.00000 0.00313 0.00219 -1.84715 D31 0.45764 -0.00585 0.00000 -0.03248 -0.03164 0.42600 D32 2.49364 0.00315 0.00000 0.00788 0.00703 2.50067 D33 -1.48257 -0.00450 0.00000 -0.02773 -0.02680 -1.50937 D34 -0.02439 0.00078 0.00000 0.00703 0.00705 -0.01735 D35 3.12185 0.00064 0.00000 0.00505 0.00509 3.12694 D36 -3.12870 -0.00060 0.00000 -0.00423 -0.00427 -3.13297 D37 0.01755 -0.00074 0.00000 -0.00620 -0.00623 0.01132 D38 0.01657 -0.00048 0.00000 -0.00361 -0.00364 0.01293 D39 -3.12743 -0.00007 0.00000 -0.00133 -0.00131 -3.12874 D40 -3.12872 -0.00073 0.00000 -0.00369 -0.00379 -3.13251 D41 0.01047 -0.00031 0.00000 -0.00141 -0.00145 0.00901 D42 -0.01665 0.00015 0.00000 -0.00015 -0.00010 -0.01675 D43 3.12031 0.00028 0.00000 0.00182 0.00185 3.12216 D44 3.12734 -0.00027 0.00000 -0.00242 -0.00242 3.12492 D45 -0.01889 -0.00013 0.00000 -0.00046 -0.00048 -0.01937 D46 -0.15650 0.00515 0.00000 0.03850 0.03780 -0.11869 D47 -1.86184 -0.01345 0.00000 -0.04535 -0.04337 -1.90521 Item Value Threshold Converged? Maximum Force 0.131382 0.000450 NO RMS Force 0.014583 0.000300 NO Maximum Displacement 0.266104 0.001800 NO RMS Displacement 0.040743 0.001200 NO Predicted change in Energy=-3.061889D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.153824 1.806672 0.250330 2 6 0 -0.881855 0.736593 0.071423 3 6 0 -0.587964 -0.630179 0.004254 4 6 0 0.781971 -1.187960 -0.001223 5 1 0 -2.448134 2.230812 0.057164 6 1 0 0.154515 2.222483 1.282811 7 6 0 -2.223771 1.164501 0.032540 8 6 0 -1.654990 -1.557115 -0.029725 9 1 0 1.003891 -1.683638 0.975460 10 6 0 -2.977699 -1.127946 -0.027024 11 6 0 -3.266193 0.244220 -0.005853 12 1 0 -1.435625 -2.624317 -0.054817 13 1 0 -3.789014 -1.854325 -0.041365 14 1 0 -4.299658 0.584772 -0.021962 15 8 0 1.492061 1.395952 -0.062194 16 1 0 0.017326 2.641762 -0.494270 17 1 0 0.890204 -1.994957 -0.760901 18 16 0 2.189393 -0.017696 -0.365297 19 8 0 3.194859 -0.830707 0.531320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499903 0.000000 3 C 2.559110 1.399624 0.000000 4 C 3.070126 2.545093 1.479145 0.000000 5 H 2.643368 2.164745 3.412961 4.703721 0.000000 6 H 1.113066 2.179311 3.213046 3.697778 2.876815 7 C 2.472403 1.409026 2.428485 3.817027 1.089938 8 C 3.829530 2.422615 1.413828 2.464927 3.871049 9 H 3.664791 3.198568 2.141733 1.117522 5.299307 10 C 4.300622 2.806913 2.441226 3.760238 3.401291 11 C 3.768740 2.435871 2.817372 4.294041 2.149358 12 H 4.717323 3.408565 2.167627 2.642674 4.960846 13 H 5.388317 3.895786 3.427439 4.619475 4.300699 14 H 4.626088 3.422447 3.905568 5.382003 2.478680 15 O 1.434308 2.467405 2.904501 2.680401 4.029438 16 H 1.127137 2.181331 3.364595 3.936312 2.559580 17 H 4.002153 3.360702 2.152455 1.113584 5.447096 18 S 2.801938 3.192529 2.867998 1.866255 5.171162 19 O 4.035172 4.391757 3.824625 2.496650 6.437475 6 7 8 9 10 6 H 0.000000 7 C 2.887689 0.000000 8 C 4.391175 2.781112 0.000000 9 H 4.009200 4.406676 2.845356 0.000000 10 C 4.769886 2.413974 1.390595 4.143287 0.000000 11 C 4.156371 1.391056 2.416889 4.786776 1.402325 12 H 5.273449 3.870911 1.089803 2.810265 2.148928 13 H 5.824537 3.401288 2.154652 4.902551 1.089065 14 H 4.921808 2.156007 3.403235 5.853901 2.163562 15 O 2.069111 3.724238 4.315738 3.286170 5.133231 16 H 1.831020 2.735387 4.543458 4.673597 4.837271 17 H 4.743922 4.506502 2.684089 1.767709 4.031248 18 S 3.446068 4.586053 4.154720 2.445078 5.295841 19 O 4.373831 5.795790 4.935937 2.392717 6.204883 11 12 13 14 15 11 C 0.000000 12 H 3.403216 0.000000 13 H 2.162982 2.476188 0.000000 14 H 1.088249 4.301397 2.492053 0.000000 15 O 4.895982 4.973326 6.201168 5.848388 0.000000 16 H 4.094906 5.480491 5.908312 4.805272 1.978276 17 H 4.781176 2.510803 4.736305 5.842576 3.514070 18 S 5.473684 4.475671 6.262546 6.525996 1.605162 19 O 6.571850 5.000198 7.081683 7.647057 2.865273 16 17 18 19 16 H 0.000000 17 H 4.725693 0.000000 18 S 3.436165 2.398741 0.000000 19 O 4.817322 2.887343 1.573490 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 0.197670 1.801387 0.221527 2 6 0 -0.855113 0.745645 0.057920 3 6 0 -0.582833 -0.626264 0.006193 4 6 0 0.778184 -1.205487 0.003857 5 1 0 -2.397845 2.263972 0.029933 6 1 0 0.207671 2.229288 1.249008 7 6 0 -2.190267 1.194057 0.017367 8 6 0 -1.664325 -1.536689 -0.014111 9 1 0 0.994968 -1.693027 0.985776 10 6 0 -2.980142 -1.086828 -0.013147 11 6 0 -3.247066 0.289848 -0.007492 12 1 0 -1.461759 -2.607422 -0.027121 13 1 0 -3.802762 -1.800512 -0.016836 14 1 0 -4.275114 0.646352 -0.025019 15 8 0 1.528461 1.366072 -0.089496 16 1 0 0.072239 2.629673 -0.532560 17 1 0 0.871711 -2.022988 -0.746485 18 16 0 2.202757 -0.061815 -0.377603 19 8 0 3.197804 -0.879860 0.526030 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3120732 0.6685844 0.5329872 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7900902513 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\xylelene_pm6_nosym.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.005426 0.000004 0.006182 Ang= 0.94 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.515132615371E-01 A.U. after 17 cycles NFock= 16 Conv=0.64D-08 -V/T= 0.9985 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 0.004254516 -0.004312636 -0.005115725 2 6 -0.000352702 0.002646986 0.002774003 3 6 -0.001357918 -0.001253869 0.000420310 4 6 0.004645696 0.003501090 -0.009115583 5 1 -0.000130975 0.000041430 -0.000161392 6 1 0.002305839 -0.003597140 -0.002757704 7 6 -0.000610022 0.000331996 0.001832809 8 6 -0.000318670 0.000043223 -0.001566966 9 1 0.001016237 0.001678437 -0.001607915 10 6 0.000098646 0.000092275 -0.000076333 11 6 0.000146569 0.000030704 -0.001346641 12 1 0.000056684 0.000090750 -0.000010192 13 1 -0.000069249 -0.000009128 -0.000066577 14 1 -0.000032829 -0.000004401 0.000144903 15 8 0.002935156 0.017696625 0.001386665 16 1 -0.000163694 -0.003479964 0.005407925 17 1 -0.001453249 0.000215300 0.002715174 18 16 0.032487280 -0.064321462 0.046676145 19 8 -0.043457315 0.050609785 -0.039532903 ------------------------------------------------------------------- Cartesian Forces: Max 0.064321462 RMS 0.015670715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.076446019 RMS 0.008283731 Search for a local minimum. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.58D-02 DEPred=-3.06D-02 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 3.26D-01 DXNew= 5.0454D-01 9.7720D-01 Trust test= 1.17D+00 RLast= 3.26D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00693 0.01018 0.01413 0.01558 0.01670 Eigenvalues --- 0.02023 0.02044 0.02070 0.02128 0.02131 Eigenvalues --- 0.02164 0.03862 0.05259 0.06463 0.06815 Eigenvalues --- 0.07078 0.10125 0.10901 0.12079 0.12385 Eigenvalues --- 0.12847 0.15995 0.16000 0.16000 0.16000 Eigenvalues --- 0.19619 0.21998 0.22287 0.22726 0.24036 Eigenvalues --- 0.24602 0.25015 0.26094 0.29023 0.30772 Eigenvalues --- 0.30914 0.31436 0.31661 0.33590 0.34826 Eigenvalues --- 0.34861 0.34954 0.35034 0.37532 0.40248 Eigenvalues --- 0.40724 0.43725 0.44891 0.45927 0.46868 Eigenvalues --- 0.49211 RFO step: Lambda=-7.83133969D-03 EMin= 6.93157475D-03 Quartic linear search produced a step of 0.83366. Iteration 1 RMS(Cart)= 0.05001234 RMS(Int)= 0.01245124 Iteration 2 RMS(Cart)= 0.01168451 RMS(Int)= 0.00151688 Iteration 3 RMS(Cart)= 0.00009343 RMS(Int)= 0.00151524 Iteration 4 RMS(Cart)= 0.00000046 RMS(Int)= 0.00151524 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83441 -0.00010 -0.01625 0.02434 0.00800 2.84240 R2 2.10339 -0.00390 -0.02401 0.01420 -0.00981 2.09358 R3 2.71045 -0.00661 -0.04403 0.03077 -0.01300 2.69745 R4 2.12998 -0.00613 -0.03491 0.01681 -0.01810 2.11188 R5 2.64491 0.00019 -0.00404 0.00828 0.00431 2.64921 R6 2.66267 0.00069 -0.00226 0.00596 0.00368 2.66635 R7 2.79518 -0.00011 -0.00445 0.00827 0.00397 2.79915 R8 2.67175 -0.00006 -0.00131 0.00157 0.00025 2.67200 R9 2.11181 -0.00195 -0.01382 0.00992 -0.00390 2.10791 R10 2.10437 -0.00215 -0.00962 0.00250 -0.00712 2.09725 R11 3.52671 -0.00749 -0.07792 0.07127 -0.00703 3.51968 R12 2.05968 0.00006 0.00008 0.00021 0.00029 2.05997 R13 2.62871 0.00007 -0.00060 0.00107 0.00048 2.62920 R14 2.62784 0.00002 -0.00014 0.00025 0.00013 2.62798 R15 2.05943 -0.00008 0.00034 -0.00090 -0.00056 2.05887 R16 2.65001 0.00016 0.00098 -0.00075 0.00027 2.65028 R17 2.05804 0.00006 0.00044 -0.00035 0.00009 2.05813 R18 2.05649 0.00003 0.00024 -0.00022 0.00003 2.05652 R19 3.03332 0.00466 -0.00923 0.02812 0.01896 3.05227 R20 2.97346 -0.07645 -0.20596 -0.08330 -0.28925 2.68421 A1 1.95799 0.00049 0.00885 -0.01867 -0.01071 1.94728 A2 1.99760 0.00649 0.02518 0.00997 0.03513 2.03273 A3 1.94568 -0.00281 -0.00052 -0.02174 -0.02181 1.92387 A4 1.88442 -0.00385 -0.02970 0.02021 -0.00914 1.87528 A5 1.91355 0.00062 0.00565 -0.01766 -0.01257 1.90098 A6 1.75301 -0.00124 -0.01230 0.03279 0.02015 1.77316 A7 2.16207 0.00027 -0.00107 0.00337 0.00193 2.16400 A8 2.03112 0.00020 -0.00013 0.00135 0.00152 2.03264 A9 2.08888 -0.00045 0.00141 -0.00454 -0.00310 2.08578 A10 2.16869 -0.00277 -0.00764 -0.00575 -0.01351 2.15517 A11 2.07477 0.00064 0.00198 0.00082 0.00278 2.07755 A12 2.03942 0.00210 0.00555 0.00487 0.01052 2.04995 A13 1.92618 -0.00151 0.00724 -0.02116 -0.01316 1.91302 A14 1.94531 0.00166 0.01607 -0.02175 -0.00627 1.93904 A15 2.05186 0.00003 -0.00972 0.00738 -0.00343 2.04843 A16 1.82914 -0.00031 0.00108 -0.01420 -0.01357 1.81557 A17 1.87431 -0.00087 -0.02028 0.03589 0.01534 1.88965 A18 1.82146 0.00103 0.00621 0.01430 0.02137 1.84282 A19 2.08579 0.00018 0.00118 -0.00029 0.00090 2.08669 A20 2.11009 -0.00011 -0.00139 0.00160 0.00014 2.11023 A21 2.08701 -0.00005 0.00047 -0.00147 -0.00099 2.08603 A22 2.11236 -0.00034 -0.00213 0.00097 -0.00121 2.11116 A23 2.08365 0.00010 0.00113 -0.00142 -0.00028 2.08337 A24 2.08717 0.00025 0.00100 0.00044 0.00146 2.08863 A25 2.09174 0.00009 0.00010 0.00042 0.00054 2.09228 A26 2.09755 -0.00001 -0.00018 0.00049 0.00029 2.09784 A27 2.09390 -0.00009 0.00009 -0.00091 -0.00084 2.09306 A28 2.08701 0.00022 0.00041 0.00095 0.00137 2.08838 A29 2.10021 -0.00010 -0.00047 0.00017 -0.00030 2.09991 A30 2.09596 -0.00012 0.00007 -0.00114 -0.00107 2.09489 A31 2.34433 -0.01058 -0.04818 -0.00889 -0.05730 2.28703 A32 1.75971 0.00687 0.04537 -0.00980 0.03622 1.79592 A33 1.61755 0.01177 0.03033 0.09163 0.12786 1.74541 A34 2.24599 -0.01089 -0.04245 -0.05669 -0.10689 2.13910 D1 -1.83225 0.00055 0.01333 -0.01500 -0.00104 -1.83329 D2 1.25835 0.00104 0.01786 -0.01099 0.00755 1.26590 D3 0.32265 0.00087 0.00016 0.00501 0.00557 0.32822 D4 -2.86993 0.00135 0.00469 0.00902 0.01415 -2.85578 D5 2.29719 0.00148 -0.00010 0.03820 0.03829 2.33548 D6 -0.89540 0.00196 0.00443 0.04221 0.04688 -0.84852 D7 -0.18559 -0.00477 -0.02963 -0.01449 -0.04172 -0.22731 D8 2.00831 -0.00246 -0.02272 -0.01581 -0.03754 1.97078 D9 -2.27170 -0.00368 -0.03326 -0.01376 -0.04591 -2.31762 D10 -0.08357 0.00246 0.01517 0.01361 0.02902 -0.05455 D11 3.03076 0.00122 0.00979 0.01073 0.02096 3.05172 D12 3.11061 0.00194 0.01055 0.00930 0.02006 3.13067 D13 -0.05824 0.00070 0.00517 0.00642 0.01199 -0.04625 D14 0.07818 -0.00055 -0.00331 -0.01164 -0.01507 0.06311 D15 -3.03746 -0.00151 -0.01273 -0.00446 -0.01746 -3.05492 D16 -3.11214 -0.00006 0.00093 -0.00757 -0.00674 -3.11888 D17 0.05540 -0.00102 -0.00848 -0.00039 -0.00913 0.04627 D18 1.88168 -0.00282 -0.02820 0.01871 -0.00906 1.87262 D19 -2.37657 -0.00313 -0.01310 -0.02505 -0.03724 -2.41381 D20 -0.27547 -0.00033 0.00141 -0.01814 -0.01601 -0.29147 D21 -1.23316 -0.00158 -0.02288 0.02159 -0.00101 -1.23417 D22 0.79178 -0.00190 -0.00779 -0.02216 -0.02919 0.76259 D23 2.89288 0.00091 0.00673 -0.01526 -0.00796 2.88493 D24 0.02485 0.00002 0.00041 -0.00650 -0.00637 0.01848 D25 -3.11291 0.00018 0.00053 -0.00329 -0.00288 -3.11579 D26 3.14119 -0.00121 -0.00473 -0.00933 -0.01431 3.12687 D27 0.00343 -0.00105 -0.00461 -0.00612 -0.01083 -0.00740 D28 0.33596 -0.00144 -0.01376 0.00764 -0.00747 0.32849 D29 2.60911 -0.00785 -0.04196 -0.02705 -0.06500 2.54411 D30 -1.84715 0.00133 0.00183 -0.00003 -0.00019 -1.84734 D31 0.42600 -0.00508 -0.02638 -0.03472 -0.05772 0.36828 D32 2.50067 0.00157 0.00586 -0.00445 -0.00071 2.49996 D33 -1.50937 -0.00483 -0.02234 -0.03914 -0.05824 -1.56760 D34 -0.01735 0.00058 0.00588 -0.00569 0.00019 -0.01715 D35 3.12694 0.00045 0.00425 -0.00273 0.00161 3.12855 D36 -3.13297 -0.00038 -0.00356 0.00148 -0.00223 -3.13520 D37 0.01132 -0.00051 -0.00519 0.00444 -0.00081 0.01050 D38 0.01293 -0.00042 -0.00304 0.00069 -0.00235 0.01058 D39 -3.12874 -0.00010 -0.00109 0.00108 0.00008 -3.12866 D40 -3.13251 -0.00058 -0.00316 -0.00253 -0.00584 -3.13835 D41 0.00901 -0.00026 -0.00121 -0.00214 -0.00342 0.00559 D42 -0.01675 0.00013 -0.00008 0.00539 0.00544 -0.01130 D43 3.12216 0.00026 0.00154 0.00244 0.00403 3.12619 D44 3.12492 -0.00019 -0.00202 0.00500 0.00302 3.12794 D45 -0.01937 -0.00006 -0.00040 0.00204 0.00162 -0.01775 D46 -0.11869 0.00481 0.03152 0.01096 0.04024 -0.07845 D47 -1.90521 -0.01276 -0.03616 -0.08176 -0.10984 -2.01506 Item Value Threshold Converged? Maximum Force 0.076446 0.000450 NO RMS Force 0.008284 0.000300 NO Maximum Displacement 0.440645 0.001800 NO RMS Displacement 0.052520 0.001200 NO Predicted change in Energy=-1.949472D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.183998 1.778568 0.241873 2 6 0 -0.869340 0.717893 0.074933 3 6 0 -0.594466 -0.654820 0.001210 4 6 0 0.776538 -1.215456 0.012688 5 1 0 -2.422383 2.229412 0.079750 6 1 0 0.193883 2.184100 1.272813 7 6 0 -2.208539 1.161100 0.043972 8 6 0 -1.672169 -1.568948 -0.045772 9 1 0 0.972135 -1.706014 0.995207 10 6 0 -2.989347 -1.122879 -0.041828 11 6 0 -3.261105 0.252476 -0.003516 12 1 0 -1.464930 -2.638060 -0.078651 13 1 0 -3.810095 -1.838383 -0.066183 14 1 0 -4.290738 0.604674 -0.014850 15 8 0 1.522221 1.402897 -0.083068 16 1 0 0.005515 2.616714 -0.475481 17 1 0 0.877462 -2.039280 -0.724073 18 16 0 2.182140 -0.047540 -0.346869 19 8 0 3.182360 -0.597528 0.498517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504134 0.000000 3 C 2.566184 1.401903 0.000000 4 C 3.060687 2.539808 1.481248 0.000000 5 H 2.650050 2.167177 3.415588 4.701564 0.000000 6 H 1.107877 2.171433 3.209040 3.672109 2.875812 7 C 2.478843 1.410973 2.429944 3.815715 1.090091 8 C 3.838484 2.426674 1.413959 2.474781 3.873773 9 H 3.651162 3.180135 2.132435 1.115459 5.277157 10 C 4.309176 2.810072 2.440570 3.767417 3.402070 11 C 3.775965 2.437890 2.816766 4.296236 2.149108 12 H 4.725283 3.411853 2.167332 2.656375 4.963274 13 H 5.397222 3.899038 3.427190 4.629412 4.300465 14 H 4.633270 3.424448 3.904997 5.384321 2.477796 15 O 1.427431 2.492742 2.953247 2.724148 4.033552 16 H 1.117560 2.161908 3.360081 3.939328 2.520510 17 H 3.998739 3.360317 2.146937 1.109815 5.454983 18 S 2.770173 3.174167 2.863476 1.862533 5.154430 19 O 3.834302 4.280891 3.809857 2.530977 6.291271 6 7 8 9 10 6 H 0.000000 7 C 2.885864 0.000000 8 C 4.393881 2.783687 0.000000 9 H 3.976900 4.386557 2.845131 0.000000 10 C 4.774656 2.415281 1.390666 4.136282 0.000000 11 C 4.158982 1.391312 2.417455 4.770058 1.402469 12 H 5.275542 3.873191 1.089509 2.821554 2.149646 13 H 5.831391 3.402060 2.154934 4.900387 1.089113 14 H 4.925899 2.156066 3.403306 5.835865 2.163050 15 O 2.052603 3.740746 4.363185 3.336255 5.170638 16 H 1.810847 2.700125 4.529795 4.667253 4.810593 17 H 4.721417 4.511733 2.679911 1.753839 4.032054 18 S 3.399523 4.570737 4.154641 2.452716 5.290906 19 O 4.155476 5.688688 4.980598 2.522010 6.217550 11 12 13 14 15 11 C 0.000000 12 H 3.403981 0.000000 13 H 2.162639 2.477789 0.000000 14 H 1.088262 4.301695 2.490418 0.000000 15 O 4.920367 5.025180 6.240175 5.867905 0.000000 16 H 4.059949 5.471045 5.879991 4.766369 1.981852 17 H 4.785299 2.502380 4.737760 5.848400 3.560223 18 S 5.462309 4.481502 6.260414 6.514121 1.615193 19 O 6.518649 5.108248 7.124116 7.586568 2.663832 16 17 18 19 16 H 0.000000 17 H 4.743456 0.000000 18 S 3.442744 2.410705 0.000000 19 O 4.623025 2.980928 1.420423 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 0.265641 1.761273 0.195022 2 6 0 -0.827981 0.738145 0.054949 3 6 0 -0.606037 -0.645432 0.012675 4 6 0 0.742543 -1.257766 0.034465 5 1 0 -2.322043 2.307759 0.027662 6 1 0 0.294016 2.189941 1.216213 7 6 0 -2.149329 1.231497 0.016354 8 6 0 -1.718053 -1.518444 -0.010838 9 1 0 0.922073 -1.732527 1.027751 10 6 0 -3.017185 -1.022266 -0.014648 11 6 0 -3.236018 0.363009 -0.007844 12 1 0 -1.551962 -2.595186 -0.019216 13 1 0 -3.864772 -1.706172 -0.020683 14 1 0 -4.251451 0.754039 -0.025317 15 8 0 1.587567 1.327168 -0.123759 16 1 0 0.117277 2.588770 -0.541304 17 1 0 0.809745 -2.101725 -0.683104 18 16 0 2.190750 -0.153217 -0.355019 19 8 0 3.171639 -0.721358 0.500945 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3857859 0.6695345 0.5362578 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8289828462 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\xylelene_pm6_nosym.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999926 0.009041 -0.000173 0.008151 Ang= 1.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.651847838454E-01 A.U. after 16 cycles NFock= 15 Conv=0.89D-08 -V/T= 0.9981 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 -0.001015762 -0.002687847 -0.002571819 2 6 0.000527845 0.000375618 0.001760328 3 6 0.000493580 0.001435693 0.000833337 4 6 -0.000135646 0.000384508 -0.001723359 5 1 0.000068160 -0.000115591 -0.000179479 6 1 0.001723826 -0.002320895 0.000610882 7 6 0.001411647 -0.000286213 0.001687678 8 6 0.000581994 0.000593288 -0.001276924 9 1 0.001076383 0.002193624 -0.001425814 10 6 0.000145680 0.000236956 0.000001231 11 6 0.000401561 -0.000021758 -0.001311661 12 1 0.000003390 0.000206079 -0.000129557 13 1 0.000046461 0.000031062 -0.000109160 14 1 0.000065056 0.000021274 0.000168604 15 8 -0.005513865 0.014474196 0.000680075 16 1 0.000779489 0.000066028 0.001711057 17 1 -0.000075988 0.001052459 0.000683635 18 16 -0.026832376 -0.008884870 -0.024197852 19 8 0.026248567 -0.006753609 0.024788800 ------------------------------------------------------------------- Cartesian Forces: Max 0.026832376 RMS 0.007290519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035851865 RMS 0.004088687 Search for a local minimum. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.37D-02 DEPred=-1.95D-02 R= 7.01D-01 TightC=F SS= 1.41D+00 RLast= 4.01D-01 DXNew= 8.4853D-01 1.2024D+00 Trust test= 7.01D-01 RLast= 4.01D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00691 0.01007 0.01410 0.01563 0.01668 Eigenvalues --- 0.02023 0.02044 0.02070 0.02128 0.02131 Eigenvalues --- 0.02164 0.03827 0.05107 0.05930 0.06506 Eigenvalues --- 0.07172 0.10831 0.11220 0.12252 0.12534 Eigenvalues --- 0.13187 0.15996 0.16000 0.16000 0.16000 Eigenvalues --- 0.19738 0.21999 0.22447 0.23039 0.24103 Eigenvalues --- 0.24608 0.24880 0.29019 0.30771 0.30896 Eigenvalues --- 0.31377 0.31663 0.33595 0.34825 0.34860 Eigenvalues --- 0.34954 0.35034 0.37409 0.40089 0.40726 Eigenvalues --- 0.41659 0.43736 0.45014 0.45930 0.46888 Eigenvalues --- 0.52416 RFO step: Lambda=-5.62766600D-03 EMin= 6.90634372D-03 Quartic linear search produced a step of -0.14056. Iteration 1 RMS(Cart)= 0.04057202 RMS(Int)= 0.00189247 Iteration 2 RMS(Cart)= 0.00218140 RMS(Int)= 0.00031893 Iteration 3 RMS(Cart)= 0.00000601 RMS(Int)= 0.00031890 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031890 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84240 -0.00268 -0.00112 -0.01026 -0.01136 2.83104 R2 2.09358 -0.00027 0.00138 -0.00434 -0.00296 2.09062 R3 2.69745 -0.00421 0.00183 -0.01517 -0.01352 2.68393 R4 2.11188 -0.00117 0.00254 -0.00940 -0.00686 2.10502 R5 2.64921 -0.00105 -0.00061 -0.00307 -0.00357 2.64564 R6 2.66635 -0.00175 -0.00052 -0.00323 -0.00380 2.66256 R7 2.79915 -0.00110 -0.00056 -0.00148 -0.00184 2.79731 R8 2.67200 -0.00101 -0.00003 -0.00205 -0.00213 2.66987 R9 2.10791 -0.00203 0.00055 -0.00726 -0.00671 2.10120 R10 2.09725 -0.00124 0.00100 -0.00521 -0.00421 2.09303 R11 3.51968 -0.00506 0.00099 -0.02952 -0.02854 3.49114 R12 2.05997 -0.00013 -0.00004 -0.00026 -0.00031 2.05967 R13 2.62920 -0.00054 -0.00007 -0.00089 -0.00091 2.62829 R14 2.62798 -0.00033 -0.00002 -0.00030 -0.00027 2.62771 R15 2.05887 -0.00020 0.00008 -0.00053 -0.00045 2.05842 R16 2.65028 -0.00046 -0.00004 -0.00041 -0.00035 2.64993 R17 2.05813 -0.00005 -0.00001 -0.00008 -0.00009 2.05804 R18 2.05652 -0.00006 0.00000 -0.00011 -0.00011 2.05640 R19 3.05227 0.01088 -0.00266 0.02178 0.01890 3.07117 R20 2.68421 0.03585 0.04066 0.02254 0.06320 2.74741 A1 1.94728 0.00028 0.00151 -0.00628 -0.00471 1.94257 A2 2.03273 0.00124 -0.00494 0.00763 0.00143 2.03416 A3 1.92387 0.00034 0.00307 0.01081 0.01427 1.93813 A4 1.87528 -0.00153 0.00128 -0.02374 -0.02191 1.85337 A5 1.90098 0.00042 0.00177 0.00373 0.00548 1.90646 A6 1.77316 -0.00086 -0.00283 0.00887 0.00604 1.77920 A7 2.16400 0.00089 -0.00027 -0.00173 -0.00259 2.16141 A8 2.03264 -0.00126 -0.00021 -0.00003 0.00018 2.03282 A9 2.08578 0.00037 0.00044 0.00256 0.00298 2.08875 A10 2.15517 0.00044 0.00190 -0.00204 -0.00047 2.15470 A11 2.07755 -0.00006 -0.00039 0.00000 -0.00043 2.07712 A12 2.04995 -0.00040 -0.00148 0.00213 0.00103 2.05097 A13 1.91302 -0.00054 0.00185 0.00462 0.00624 1.91926 A14 1.93904 0.00163 0.00088 0.00276 0.00402 1.94306 A15 2.04843 -0.00002 0.00048 -0.00377 -0.00363 2.04479 A16 1.81557 0.00045 0.00191 0.00296 0.00485 1.82042 A17 1.88965 -0.00052 -0.00216 -0.01007 -0.01206 1.87758 A18 1.84282 -0.00097 -0.00300 0.00399 0.00105 1.84387 A19 2.08669 -0.00008 -0.00013 0.00065 0.00046 2.08715 A20 2.11023 0.00008 -0.00002 -0.00075 -0.00102 2.10921 A21 2.08603 0.00001 0.00014 0.00070 0.00078 2.08681 A22 2.11116 -0.00001 0.00017 -0.00050 -0.00045 2.11071 A23 2.08337 -0.00003 0.00004 -0.00011 -0.00001 2.08336 A24 2.08863 0.00005 -0.00021 0.00061 0.00047 2.08910 A25 2.09228 -0.00019 -0.00008 0.00010 0.00005 2.09233 A26 2.09784 0.00009 -0.00004 -0.00001 -0.00007 2.09777 A27 2.09306 0.00010 0.00012 -0.00009 0.00001 2.09307 A28 2.08838 -0.00016 -0.00019 -0.00012 -0.00029 2.08809 A29 2.09991 0.00003 0.00004 -0.00015 -0.00012 2.09979 A30 2.09489 0.00013 0.00015 0.00027 0.00041 2.09530 A31 2.28703 -0.00340 0.00805 -0.02569 -0.01908 2.26796 A32 1.79592 0.00060 -0.00509 0.01587 0.00971 1.80563 A33 1.74541 0.00617 -0.01797 0.05659 0.03870 1.78410 A34 2.13910 -0.00689 0.01502 -0.08049 -0.06430 2.07479 D1 -1.83329 0.00147 0.00015 0.05836 0.05885 -1.77443 D2 1.26590 0.00159 -0.00106 0.08039 0.07958 1.34549 D3 0.32822 0.00060 -0.00078 0.02636 0.02600 0.35422 D4 -2.85578 0.00071 -0.00199 0.04839 0.04673 -2.80905 D5 2.33548 0.00053 -0.00538 0.05044 0.04522 2.38071 D6 -0.84852 0.00064 -0.00659 0.07247 0.06596 -0.78256 D7 -0.22731 -0.00198 0.00586 -0.11564 -0.10947 -0.33678 D8 1.97078 -0.00197 0.00528 -0.13837 -0.13277 1.83801 D9 -2.31762 -0.00245 0.00645 -0.13906 -0.13214 -2.44975 D10 -0.05455 0.00119 -0.00408 0.04818 0.04437 -0.01018 D11 3.05172 0.00058 -0.00295 0.05176 0.04884 3.10056 D12 3.13067 0.00112 -0.00282 0.02558 0.02308 -3.12944 D13 -0.04625 0.00050 -0.00169 0.02916 0.02755 -0.01870 D14 0.06311 -0.00019 0.00212 -0.02408 -0.02198 0.04114 D15 -3.05492 -0.00094 0.00245 -0.05385 -0.05144 -3.10637 D16 -3.11888 -0.00007 0.00095 -0.00319 -0.00230 -3.12117 D17 0.04627 -0.00082 0.00128 -0.03296 -0.03176 0.01451 D18 1.87262 -0.00256 0.00127 -0.05311 -0.05215 1.82047 D19 -2.41381 -0.00141 0.00523 -0.04525 -0.04023 -2.45404 D20 -0.29147 -0.00136 0.00225 -0.04038 -0.03821 -0.32969 D21 -1.23417 -0.00195 0.00014 -0.05660 -0.05653 -1.29070 D22 0.76259 -0.00080 0.00410 -0.04874 -0.04461 0.71797 D23 2.88493 -0.00076 0.00112 -0.04387 -0.04260 2.84233 D24 0.01848 0.00006 0.00089 -0.00963 -0.00872 0.00976 D25 -3.11579 -0.00002 0.00041 -0.01113 -0.01067 -3.12647 D26 3.12687 -0.00050 0.00201 -0.00635 -0.00454 3.12233 D27 -0.00740 -0.00058 0.00152 -0.00785 -0.00649 -0.01390 D28 0.32849 -0.00024 0.00105 -0.02484 -0.02421 0.30428 D29 2.54411 -0.00498 0.00914 -0.08330 -0.07477 2.46934 D30 -1.84734 0.00096 0.00003 -0.01962 -0.01969 -1.86703 D31 0.36828 -0.00378 0.00811 -0.07808 -0.07026 0.29802 D32 2.49996 0.00111 0.00010 -0.02054 -0.02056 2.47940 D33 -1.56760 -0.00363 0.00819 -0.07900 -0.07112 -1.63872 D34 -0.01715 0.00056 -0.00003 0.01632 0.01629 -0.00086 D35 3.12855 0.00036 -0.00023 0.01346 0.01325 -3.14139 D36 -3.13520 -0.00019 0.00031 -0.01344 -0.01316 3.13482 D37 0.01050 -0.00038 0.00011 -0.01630 -0.01621 -0.00571 D38 0.01058 -0.00034 0.00033 -0.00707 -0.00677 0.00381 D39 -3.12866 -0.00018 -0.00001 -0.00371 -0.00372 -3.13238 D40 -3.13835 -0.00026 0.00082 -0.00557 -0.00482 3.14002 D41 0.00559 -0.00010 0.00048 -0.00220 -0.00176 0.00383 D42 -0.01130 0.00003 -0.00076 0.00378 0.00303 -0.00827 D43 3.12619 0.00022 -0.00057 0.00663 0.00607 3.13226 D44 3.12794 -0.00013 -0.00043 0.00043 -0.00001 3.12793 D45 -0.01775 0.00006 -0.00023 0.00328 0.00303 -0.01472 D46 -0.07845 0.00171 -0.00566 0.10583 0.10001 0.02155 D47 -2.01506 -0.00331 0.01544 0.06037 0.07545 -1.93961 Item Value Threshold Converged? Maximum Force 0.035852 0.000450 NO RMS Force 0.004089 0.000300 NO Maximum Displacement 0.184883 0.001800 NO RMS Displacement 0.041152 0.001200 NO Predicted change in Energy=-3.301389D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.187545 1.764429 0.217450 2 6 0 -0.869643 0.710884 0.087973 3 6 0 -0.598172 -0.660150 0.006725 4 6 0 0.770491 -1.223666 0.027293 5 1 0 -2.414332 2.228252 0.119967 6 1 0 0.270601 2.124401 1.260254 7 6 0 -2.205235 1.159473 0.075957 8 6 0 -1.677330 -1.569358 -0.062969 9 1 0 0.980451 -1.674744 1.021669 10 6 0 -2.992809 -1.118719 -0.063329 11 6 0 -3.260288 0.256287 0.001602 12 1 0 -1.473038 -2.638173 -0.112012 13 1 0 -3.815657 -1.830701 -0.108797 14 1 0 -4.288517 0.612447 -0.007283 15 8 0 1.500737 1.398337 -0.180904 16 1 0 -0.024313 2.628293 -0.453146 17 1 0 0.869187 -2.068115 -0.682573 18 16 0 2.161629 -0.074450 -0.368990 19 8 0 3.191835 -0.505801 0.561786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498122 0.000000 3 C 2.557409 1.400011 0.000000 4 C 3.050361 2.536968 1.480274 0.000000 5 H 2.644692 2.165523 3.413813 4.697597 0.000000 6 H 1.106308 2.161580 3.174874 3.602726 2.918887 7 C 2.472122 1.408965 2.428677 3.812698 1.089929 8 C 3.830213 2.423767 1.412833 2.473758 3.872786 9 H 3.619859 3.160041 2.133439 1.111907 5.250808 10 C 4.301864 2.806808 2.439155 3.765854 3.401535 11 C 3.769435 2.435016 2.815447 4.293961 2.149023 12 H 4.716883 3.408850 2.166117 2.655872 4.962049 13 H 5.390457 3.895814 3.425747 4.628149 4.300133 14 H 4.627386 3.421617 3.903632 5.382013 2.477819 15 O 1.420276 2.482658 2.945843 2.729744 4.013358 16 H 1.113931 2.164220 3.369666 3.962338 2.490116 17 H 3.995382 3.367508 2.147241 1.107585 5.466656 18 S 2.760869 3.164518 2.846174 1.847431 5.145962 19 O 3.781305 4.266195 3.833545 2.581457 6.252947 6 7 8 9 10 6 H 0.000000 7 C 2.909194 0.000000 8 C 4.380549 2.782894 0.000000 9 H 3.872249 4.367580 2.872516 0.000000 10 C 4.787436 2.414504 1.390525 4.156102 0.000000 11 C 4.188226 1.390831 2.417210 4.770041 1.402284 12 H 5.254093 3.872151 1.089269 2.869327 2.149608 13 H 5.849327 3.401284 2.154725 4.930003 1.089066 14 H 4.967717 2.155511 3.403185 5.835410 2.163085 15 O 2.029123 3.722535 4.349854 3.340764 5.151830 16 H 1.810143 2.682126 4.528241 4.658406 4.796251 17 H 4.659407 4.521589 2.667849 1.752587 4.024902 18 S 3.326464 4.559610 4.131102 2.426943 5.268032 19 O 3.992421 5.668997 5.022971 2.543253 6.246300 11 12 13 14 15 11 C 0.000000 12 H 3.403684 0.000000 13 H 2.162438 2.477879 0.000000 14 H 1.088202 4.301676 2.490557 0.000000 15 O 4.899485 5.014129 6.220605 5.844932 0.000000 16 H 4.037913 5.472735 5.863061 4.737706 1.978051 17 H 4.787850 2.477201 4.725817 5.851781 3.559047 18 S 5.444622 4.455279 6.235388 6.496695 1.625193 19 O 6.521079 5.173205 7.163099 7.584852 2.652760 16 17 18 19 16 H 0.000000 17 H 4.786149 0.000000 18 S 3.477102 2.396548 0.000000 19 O 4.603937 3.063323 1.453868 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 0.281454 1.743699 0.184179 2 6 0 -0.820170 0.734049 0.077405 3 6 0 -0.607763 -0.648640 0.021860 4 6 0 0.735640 -1.269676 0.050062 5 1 0 -2.298530 2.316420 0.083855 6 1 0 0.383085 2.119619 1.219685 7 6 0 -2.135414 1.239032 0.059883 8 6 0 -1.724984 -1.512031 -0.027862 9 1 0 0.929265 -1.710266 1.052423 10 6 0 -3.020009 -1.005637 -0.033817 11 6 0 -3.228310 0.380537 0.005329 12 1 0 -1.566685 -2.589345 -0.056854 13 1 0 -3.872655 -1.682517 -0.063698 14 1 0 -4.240410 0.780109 -0.008003 15 8 0 1.576554 1.314250 -0.210123 16 1 0 0.104582 2.602880 -0.502382 17 1 0 0.795948 -2.130963 -0.643691 18 16 0 2.173342 -0.188772 -0.371438 19 8 0 3.187103 -0.645948 0.565052 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3937215 0.6699315 0.5391743 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.9721654775 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\xylelene_pm6_nosym.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003758 -0.000847 0.001175 Ang= 0.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.696186629456E-01 A.U. after 16 cycles NFock= 15 Conv=0.57D-08 -V/T= 0.9980 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 0.000195267 -0.000405034 0.003556210 2 6 -0.000663178 -0.000018258 -0.000158242 3 6 -0.000253504 -0.000071785 0.000195157 4 6 0.002772401 0.000790046 0.000233184 5 1 -0.000079741 0.000059256 0.000465027 6 1 -0.000357338 0.000040647 0.002543544 7 6 -0.000252874 0.000240302 -0.000909907 8 6 0.000296259 -0.000256086 -0.000948817 9 1 -0.000137544 0.000131013 0.000939566 10 6 -0.000212942 0.000085413 0.000301189 11 6 -0.000259101 -0.000282303 -0.000154709 12 1 -0.000085292 -0.000017644 -0.000068952 13 1 -0.000007188 -0.000014251 -0.000236772 14 1 -0.000071843 0.000000539 0.000162232 15 8 -0.000678450 0.010124988 -0.003877124 16 1 0.000427494 0.000800598 0.000412285 17 1 -0.000274162 -0.000345016 -0.000317744 18 16 -0.001569069 -0.013939613 -0.008617123 19 8 0.001210806 0.003077187 0.006480997 ------------------------------------------------------------------- Cartesian Forces: Max 0.013939613 RMS 0.002887396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009089664 RMS 0.001565480 Search for a local minimum. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -4.43D-03 DEPred=-3.30D-03 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 3.68D-01 DXNew= 1.4270D+00 1.1040D+00 Trust test= 1.34D+00 RLast= 3.68D-01 DXMaxT set to 1.10D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00634 0.00745 0.01319 0.01446 0.01632 Eigenvalues --- 0.02024 0.02042 0.02087 0.02127 0.02133 Eigenvalues --- 0.02164 0.03855 0.05085 0.05407 0.06498 Eigenvalues --- 0.07154 0.10733 0.11045 0.11960 0.12416 Eigenvalues --- 0.12966 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.19532 0.22000 0.22481 0.23117 0.23851 Eigenvalues --- 0.24413 0.24704 0.28978 0.30769 0.30899 Eigenvalues --- 0.31512 0.31908 0.33572 0.34825 0.34860 Eigenvalues --- 0.34953 0.35034 0.37845 0.40159 0.40725 Eigenvalues --- 0.43707 0.44717 0.45929 0.46780 0.47767 Eigenvalues --- 0.57892 RFO step: Lambda=-4.54222896D-03 EMin= 6.34417006D-03 Quartic linear search produced a step of 0.87178. Iteration 1 RMS(Cart)= 0.07734692 RMS(Int)= 0.01212070 Iteration 2 RMS(Cart)= 0.01222081 RMS(Int)= 0.00172126 Iteration 3 RMS(Cart)= 0.00019311 RMS(Int)= 0.00171211 Iteration 4 RMS(Cart)= 0.00000030 RMS(Int)= 0.00171211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83104 0.00209 -0.00991 0.00777 -0.00257 2.82847 R2 2.09062 0.00238 -0.00258 0.01144 0.00886 2.09948 R3 2.68393 0.00213 -0.01179 0.00873 -0.00426 2.67967 R4 2.10502 0.00029 -0.00598 -0.00028 -0.00626 2.09876 R5 2.64564 0.00154 -0.00312 0.00294 -0.00009 2.64555 R6 2.66256 0.00068 -0.00331 0.00278 -0.00093 2.66163 R7 2.79731 0.00070 -0.00160 0.00378 0.00345 2.80076 R8 2.66987 0.00020 -0.00186 0.00070 -0.00143 2.66844 R9 2.10120 0.00076 -0.00585 0.00401 -0.00185 2.09935 R10 2.09303 0.00044 -0.00367 0.00191 -0.00176 2.09127 R11 3.49114 -0.00246 -0.02488 -0.01655 -0.04088 3.45026 R12 2.05967 0.00009 -0.00027 0.00050 0.00023 2.05990 R13 2.62829 0.00042 -0.00079 0.00185 0.00134 2.62963 R14 2.62771 0.00019 -0.00023 0.00106 0.00123 2.62894 R15 2.05842 0.00000 -0.00040 0.00006 -0.00034 2.05808 R16 2.64993 -0.00006 -0.00031 0.00055 0.00093 2.65086 R17 2.05804 0.00002 -0.00008 0.00015 0.00008 2.05811 R18 2.05640 0.00007 -0.00010 0.00034 0.00024 2.05665 R19 3.07117 0.00909 0.01647 0.03144 0.04694 3.11811 R20 2.74741 0.00409 0.05510 -0.01757 0.03753 2.78494 A1 1.94257 -0.00014 -0.00411 0.00317 -0.00017 1.94239 A2 2.03416 -0.00042 0.00125 -0.01072 -0.01730 2.01686 A3 1.93813 0.00020 0.01244 -0.00249 0.01250 1.95064 A4 1.85337 0.00128 -0.01910 0.02181 0.00616 1.85953 A5 1.90646 -0.00007 0.00478 -0.00219 0.00209 1.90855 A6 1.77920 -0.00085 0.00527 -0.00963 -0.00302 1.77617 A7 2.16141 0.00078 -0.00226 -0.00644 -0.01296 2.14844 A8 2.03282 -0.00024 0.00016 0.00720 0.01085 2.04368 A9 2.08875 -0.00055 0.00259 -0.00083 0.00229 2.09104 A10 2.15470 0.00058 -0.00041 -0.00404 -0.00706 2.14764 A11 2.07712 0.00003 -0.00038 0.00134 0.00088 2.07800 A12 2.05097 -0.00063 0.00090 0.00238 0.00590 2.05687 A13 1.91926 -0.00114 0.00544 -0.00424 0.00030 1.91956 A14 1.94306 0.00087 0.00350 -0.00331 0.00190 1.94497 A15 2.04479 -0.00040 -0.00317 -0.00675 -0.01149 2.03330 A16 1.82042 0.00021 0.00423 0.00366 0.00772 1.82814 A17 1.87758 0.00125 -0.01052 0.01418 0.00429 1.88188 A18 1.84387 -0.00068 0.00091 -0.00181 -0.00058 1.84330 A19 2.08715 -0.00004 0.00040 0.00110 0.00187 2.08902 A20 2.10921 0.00018 -0.00089 -0.00085 -0.00284 2.10637 A21 2.08681 -0.00014 0.00068 -0.00017 0.00088 2.08768 A22 2.11071 0.00012 -0.00039 -0.00100 -0.00212 2.10858 A23 2.08336 0.00003 -0.00001 0.00139 0.00175 2.08511 A24 2.08910 -0.00015 0.00041 -0.00042 0.00035 2.08945 A25 2.09233 0.00011 0.00005 0.00080 0.00109 2.09342 A26 2.09777 -0.00007 -0.00006 -0.00049 -0.00067 2.09710 A27 2.09307 -0.00004 0.00001 -0.00032 -0.00044 2.09263 A28 2.08809 0.00012 -0.00025 0.00078 0.00065 2.08875 A29 2.09979 -0.00004 -0.00010 -0.00019 -0.00036 2.09943 A30 2.09530 -0.00007 0.00036 -0.00059 -0.00030 2.09500 A31 2.26796 -0.00326 -0.01663 -0.02624 -0.05027 2.21769 A32 1.80563 0.00174 0.00847 0.00582 0.00818 1.81381 A33 1.78410 0.00075 0.03373 -0.00015 0.03330 1.81740 A34 2.07479 -0.00542 -0.05606 -0.09991 -0.15289 1.92190 D1 -1.77443 0.00046 0.05131 0.06381 0.11704 -1.65739 D2 1.34549 0.00018 0.06938 0.06038 0.13150 1.47699 D3 0.35422 0.00175 0.02267 0.08780 0.11203 0.46624 D4 -2.80905 0.00147 0.04074 0.08437 0.12648 -2.68256 D5 2.38071 0.00051 0.03943 0.06616 0.10562 2.48632 D6 -0.78256 0.00023 0.05750 0.06272 0.12007 -0.66249 D7 -0.33678 -0.00185 -0.09543 -0.15259 -0.24552 -0.58229 D8 1.83801 -0.00130 -0.11575 -0.13829 -0.25281 1.58520 D9 -2.44975 -0.00127 -0.11519 -0.13677 -0.24952 -2.69927 D10 -0.01018 0.00039 0.03868 0.02455 0.06428 0.05410 D11 3.10056 -0.00016 0.04258 0.01215 0.05489 -3.12773 D12 -3.12944 0.00068 0.02012 0.02800 0.04935 -3.08009 D13 -0.01870 0.00013 0.02402 0.01560 0.03997 0.02126 D14 0.04114 -0.00010 -0.01916 -0.01983 -0.03907 0.00206 D15 -3.10637 0.00008 -0.04485 -0.00415 -0.04929 3.12753 D16 -3.12117 -0.00036 -0.00200 -0.02319 -0.02532 3.13669 D17 0.01451 -0.00018 -0.02769 -0.00751 -0.03553 -0.02103 D18 1.82047 -0.00141 -0.04546 -0.06474 -0.11141 1.70906 D19 -2.45404 -0.00133 -0.03507 -0.06474 -0.10067 -2.55471 D20 -0.32969 -0.00183 -0.03331 -0.07525 -0.10870 -0.43839 D21 -1.29070 -0.00088 -0.04928 -0.05250 -0.10206 -1.39275 D22 0.71797 -0.00080 -0.03889 -0.05250 -0.09131 0.62667 D23 2.84233 -0.00131 -0.03714 -0.06301 -0.09935 2.74298 D24 0.00976 0.00003 -0.00760 -0.01110 -0.01871 -0.00895 D25 -3.12647 0.00005 -0.00930 -0.00569 -0.01478 -3.14125 D26 3.12233 -0.00046 -0.00396 -0.02288 -0.02783 3.09450 D27 -0.01390 -0.00045 -0.00566 -0.01747 -0.02390 -0.03780 D28 0.30428 0.00104 -0.02110 0.02108 -0.00280 0.30149 D29 2.46934 -0.00392 -0.06518 -0.08762 -0.15499 2.31436 D30 -1.86703 0.00182 -0.01717 0.01984 0.00165 -1.86539 D31 0.29802 -0.00314 -0.06125 -0.08886 -0.15054 0.14748 D32 2.47940 0.00136 -0.01792 0.01053 -0.00865 2.47075 D33 -1.63872 -0.00360 -0.06200 -0.09816 -0.16084 -1.79956 D34 -0.00086 0.00006 0.01420 -0.00550 0.00879 0.00793 D35 -3.14139 -0.00005 0.01155 -0.00627 0.00539 -3.13600 D36 3.13482 0.00024 -0.01148 0.01018 -0.00141 3.13341 D37 -0.00571 0.00013 -0.01413 0.00942 -0.00481 -0.01052 D38 0.00381 -0.00014 -0.00590 -0.00179 -0.00786 -0.00406 D39 -3.13238 -0.00010 -0.00324 -0.00120 -0.00442 -3.13680 D40 3.14002 -0.00016 -0.00420 -0.00722 -0.01180 3.12822 D41 0.00383 -0.00011 -0.00154 -0.00663 -0.00835 -0.00452 D42 -0.00827 0.00010 0.00264 0.01010 0.01286 0.00459 D43 3.13226 0.00021 0.00529 0.01086 0.01625 -3.13467 D44 3.12793 0.00005 -0.00001 0.00951 0.00943 3.13736 D45 -0.01472 0.00016 0.00264 0.01027 0.01282 -0.00190 D46 0.02155 0.00072 0.08719 0.09445 0.17997 0.20152 D47 -1.93961 0.00121 0.06578 0.13911 0.20350 -1.73610 Item Value Threshold Converged? Maximum Force 0.009090 0.000450 NO RMS Force 0.001565 0.000300 NO Maximum Displacement 0.416172 0.001800 NO RMS Displacement 0.084066 0.001200 NO Predicted change in Energy=-3.679000D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.212002 1.733277 0.199001 2 6 0 -0.865436 0.699125 0.099226 3 6 0 -0.602088 -0.672704 0.006285 4 6 0 0.766378 -1.238842 0.064629 5 1 0 -2.400254 2.225413 0.187426 6 1 0 0.416338 2.002135 1.257431 7 6 0 -2.197291 1.157198 0.110368 8 6 0 -1.684481 -1.573178 -0.101106 9 1 0 0.983881 -1.601075 1.092075 10 6 0 -2.997136 -1.112422 -0.104400 11 6 0 -3.257166 0.261711 0.004773 12 1 0 -1.487233 -2.641808 -0.173468 13 1 0 -3.824020 -1.816835 -0.183257 14 1 0 -4.283691 0.623227 0.008850 15 8 0 1.458489 1.375373 -0.374553 16 1 0 -0.044345 2.651339 -0.371017 17 1 0 0.860552 -2.136145 -0.576199 18 16 0 2.128280 -0.131288 -0.437462 19 8 0 3.130359 -0.285572 0.632071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496763 0.000000 3 C 2.547279 1.399966 0.000000 4 C 3.026364 2.533718 1.482098 0.000000 5 H 2.658235 2.166333 3.415449 4.695071 0.000000 6 H 1.110996 2.163843 3.123671 3.471200 3.021250 7 C 2.478793 1.408471 2.429824 3.811356 1.090053 8 C 3.823527 2.423700 1.412076 2.479104 3.876193 9 H 3.537130 3.113943 2.134505 1.110931 5.187752 10 C 4.299840 2.804872 2.437593 3.769429 3.403317 11 C 3.773375 2.433233 2.814706 4.294665 2.150299 12 H 4.708238 3.409227 2.166371 2.665289 4.965249 13 H 5.388775 3.893978 3.424296 4.633279 4.301661 14 H 4.634612 3.420292 3.903030 5.382714 2.479158 15 O 1.418023 2.466254 2.930126 2.739711 3.991025 16 H 1.110617 2.169438 3.391563 3.997570 2.458369 17 H 3.999248 3.387328 2.149480 1.106654 5.499015 18 S 2.748419 3.152769 2.818679 1.825800 5.143164 19 O 3.574927 4.149690 3.804292 2.611344 6.090191 6 7 8 9 10 6 H 0.000000 7 C 2.976697 0.000000 8 C 4.363704 2.786152 0.000000 9 H 3.651379 4.323387 2.923117 0.000000 10 C 4.817349 2.415999 1.391176 4.185551 0.000000 11 C 4.253569 1.391539 2.418960 4.758012 1.402774 12 H 5.218933 3.875202 1.089089 2.964983 2.150257 13 H 5.885639 3.402549 2.154935 4.978849 1.089107 14 H 5.054761 2.156037 3.404729 5.819641 2.163452 15 O 2.035259 3.694249 4.318215 3.351939 5.110255 16 H 1.812604 2.664463 4.539762 4.613124 4.791237 17 H 4.548064 4.546195 2.649498 1.756317 4.019000 18 S 3.217903 4.546523 4.090150 2.410272 5.229096 19 O 3.604245 5.544151 5.037674 2.559203 6.226738 11 12 13 14 15 11 C 0.000000 12 H 3.405123 0.000000 13 H 2.162645 2.478155 0.000000 14 H 1.088331 4.302776 2.490403 0.000000 15 O 4.860199 4.985525 6.175086 5.803909 0.000000 16 H 4.021661 5.489841 5.855406 4.714827 1.971449 17 H 4.800296 2.435155 4.711855 5.866827 3.567765 18 S 5.417845 4.409573 6.191572 6.471619 1.650031 19 O 6.441544 5.246227 7.167490 7.495496 2.562650 16 17 18 19 16 H 0.000000 17 H 4.876571 0.000000 18 S 3.530966 2.376097 0.000000 19 O 4.439636 3.168054 1.473726 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 0.340298 1.704362 0.187987 2 6 0 -0.794019 0.731226 0.106556 3 6 0 -0.608900 -0.654937 0.041837 4 6 0 0.725135 -1.296540 0.114709 5 1 0 -2.239775 2.343639 0.160499 6 1 0 0.558349 1.982529 1.241263 7 6 0 -2.097720 1.264287 0.105413 8 6 0 -1.740563 -1.494509 -0.049910 9 1 0 0.920525 -1.649691 1.149733 10 6 0 -3.024927 -0.960152 -0.065495 11 6 0 -3.206620 0.428451 0.015414 12 1 0 -1.604241 -2.573857 -0.100305 13 1 0 -3.890390 -1.617946 -0.132070 14 1 0 -4.210960 0.847657 0.009852 15 8 0 1.565109 1.264763 -0.375377 16 1 0 0.137165 2.623783 -0.400972 17 1 0 0.768937 -2.210513 -0.507719 18 16 0 2.148321 -0.278448 -0.406423 19 8 0 3.138782 -0.467708 0.668304 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4005169 0.6761917 0.5493360 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.6990176565 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\xylelene_pm6_nosym.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999923 0.011505 -0.000660 0.004598 Ang= 1.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.741084928330E-01 A.U. after 18 cycles NFock= 17 Conv=0.50D-08 -V/T= 0.9978 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 0.002205264 0.000285776 0.008190944 2 6 -0.001955055 0.000579951 -0.000878737 3 6 -0.001035117 -0.001325099 0.000187947 4 6 0.001081049 -0.000430952 -0.000235743 5 1 0.000067718 -0.000066665 0.000362167 6 1 -0.001067853 0.000032267 0.000923706 7 6 -0.000268697 -0.000295619 -0.002221891 8 6 0.000315443 -0.000126574 -0.000379180 9 1 -0.000842621 -0.000569711 0.002223362 10 6 -0.000180881 0.000577534 0.000372455 11 6 0.000027484 -0.000758718 0.000602581 12 1 -0.000124104 -0.000001833 -0.000093921 13 1 0.000010394 0.000021555 -0.000224583 14 1 -0.000026388 -0.000027445 0.000031997 15 8 -0.000834688 0.004945921 -0.009511113 16 1 -0.000198669 0.001661530 -0.000060388 17 1 -0.000765325 -0.001847737 -0.000315791 18 16 0.010907474 -0.002957790 0.006799870 19 8 -0.007315427 0.000303608 -0.005773681 ------------------------------------------------------------------- Cartesian Forces: Max 0.010907474 RMS 0.002900867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009196163 RMS 0.001465972 Search for a local minimum. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -4.49D-03 DEPred=-3.68D-03 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 7.31D-01 DXNew= 1.8566D+00 2.1937D+00 Trust test= 1.22D+00 RLast= 7.31D-01 DXMaxT set to 1.86D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00417 0.00763 0.01343 0.01450 0.01648 Eigenvalues --- 0.02027 0.02044 0.02088 0.02127 0.02133 Eigenvalues --- 0.02164 0.03933 0.05414 0.06131 0.06543 Eigenvalues --- 0.07178 0.10754 0.11522 0.11953 0.12311 Eigenvalues --- 0.12775 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.19683 0.22000 0.22433 0.22924 0.23150 Eigenvalues --- 0.24157 0.24646 0.29012 0.30818 0.30925 Eigenvalues --- 0.31510 0.31837 0.33458 0.34827 0.34860 Eigenvalues --- 0.34954 0.35034 0.37529 0.40165 0.40737 Eigenvalues --- 0.43707 0.44720 0.45927 0.46515 0.46914 Eigenvalues --- 0.62502 RFO step: Lambda=-1.92658444D-03 EMin= 4.17470206D-03 Quartic linear search produced a step of 0.54178. Iteration 1 RMS(Cart)= 0.07117659 RMS(Int)= 0.01144879 Iteration 2 RMS(Cart)= 0.01192557 RMS(Int)= 0.00252124 Iteration 3 RMS(Cart)= 0.00017423 RMS(Int)= 0.00251639 Iteration 4 RMS(Cart)= 0.00000044 RMS(Int)= 0.00251639 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82847 0.00329 -0.00139 0.00710 0.00464 2.83312 R2 2.09948 0.00069 0.00480 -0.00109 0.00371 2.10319 R3 2.67967 0.00436 -0.00231 0.00821 0.00376 2.68344 R4 2.09876 0.00145 -0.00339 0.00455 0.00116 2.09992 R5 2.64555 0.00188 -0.00005 0.00244 0.00234 2.64789 R6 2.66163 0.00023 -0.00051 -0.00179 -0.00291 2.65872 R7 2.80076 0.00072 0.00187 0.00166 0.00555 2.80631 R8 2.66844 -0.00004 -0.00078 -0.00142 -0.00259 2.66585 R9 2.09935 0.00208 -0.00100 0.00590 0.00490 2.10426 R10 2.09127 0.00162 -0.00095 0.00510 0.00414 2.09541 R11 3.45026 0.00265 -0.02215 0.01835 -0.00242 3.44785 R12 2.05990 -0.00005 0.00013 -0.00046 -0.00033 2.05957 R13 2.62963 0.00020 0.00072 0.00007 0.00119 2.63081 R14 2.62894 -0.00007 0.00067 -0.00020 0.00108 2.63002 R15 2.05808 -0.00001 -0.00018 -0.00024 -0.00043 2.05765 R16 2.65086 -0.00069 0.00050 -0.00171 -0.00020 2.65066 R17 2.05811 -0.00001 0.00004 -0.00009 -0.00005 2.05806 R18 2.05665 0.00002 0.00013 -0.00007 0.00006 2.05671 R19 3.11811 0.00553 0.02543 0.01513 0.03923 3.15733 R20 2.78494 -0.00920 0.02033 -0.01264 0.00769 2.79263 A1 1.94239 -0.00018 -0.00009 0.00515 0.00667 1.94906 A2 2.01686 -0.00068 -0.00937 -0.01515 -0.03682 1.98004 A3 1.95064 -0.00022 0.00677 -0.00280 0.00778 1.95842 A4 1.85953 0.00204 0.00334 0.02101 0.02915 1.88869 A5 1.90855 -0.00030 0.00113 -0.00252 -0.00218 1.90637 A6 1.77617 -0.00062 -0.00164 -0.00546 -0.00409 1.77208 A7 2.14844 0.00084 -0.00702 -0.00565 -0.01965 2.12879 A8 2.04368 0.00016 0.00588 0.00744 0.01893 2.06260 A9 2.09104 -0.00100 0.00124 -0.00182 0.00074 2.09179 A10 2.14764 0.00037 -0.00382 -0.00587 -0.01369 2.13395 A11 2.07800 0.00019 0.00048 0.00202 0.00250 2.08050 A12 2.05687 -0.00058 0.00320 0.00364 0.01072 2.06759 A13 1.91956 -0.00098 0.00016 -0.01006 -0.01101 1.90854 A14 1.94497 -0.00035 0.00103 -0.00129 0.00190 1.94687 A15 2.03330 -0.00062 -0.00623 -0.01015 -0.01812 2.01518 A16 1.82814 -0.00009 0.00418 0.00044 0.00434 1.83248 A17 1.88188 0.00146 0.00233 0.01111 0.01384 1.89571 A18 1.84330 0.00073 -0.00031 0.01199 0.01214 1.85543 A19 2.08902 -0.00027 0.00101 -0.00086 0.00085 2.08987 A20 2.10637 0.00041 -0.00154 0.00019 -0.00281 2.10356 A21 2.08768 -0.00013 0.00048 0.00089 0.00206 2.08974 A22 2.10858 0.00007 -0.00115 -0.00151 -0.00365 2.10493 A23 2.08511 0.00010 0.00095 0.00157 0.00302 2.08813 A24 2.08945 -0.00016 0.00019 -0.00006 0.00062 2.09007 A25 2.09342 0.00009 0.00059 0.00032 0.00133 2.09475 A26 2.09710 -0.00005 -0.00037 -0.00013 -0.00071 2.09638 A27 2.09263 -0.00004 -0.00024 -0.00015 -0.00060 2.09203 A28 2.08875 0.00024 0.00035 0.00098 0.00154 2.09029 A29 2.09943 -0.00009 -0.00020 -0.00034 -0.00064 2.09879 A30 2.09500 -0.00015 -0.00016 -0.00063 -0.00090 2.09410 A31 2.21769 -0.00269 -0.02723 -0.02893 -0.06692 2.15076 A32 1.81381 0.00150 0.00443 0.00137 -0.00282 1.81100 A33 1.81740 -0.00163 0.01804 0.00074 0.01766 1.83507 A34 1.92190 -0.00006 -0.08283 0.00522 -0.07362 1.84828 D1 -1.65739 -0.00004 0.06341 0.07133 0.13705 -1.52034 D2 1.47699 -0.00022 0.07124 0.06693 0.14059 1.61757 D3 0.46624 0.00205 0.06069 0.09220 0.15344 0.61969 D4 -2.68256 0.00187 0.06853 0.08780 0.15698 -2.52559 D5 2.48632 0.00063 0.05722 0.07289 0.12933 2.61565 D6 -0.66249 0.00045 0.06505 0.06849 0.13286 -0.52962 D7 -0.58229 -0.00195 -0.13302 -0.12671 -0.25567 -0.83796 D8 1.58520 -0.00105 -0.13697 -0.11398 -0.25010 1.33510 D9 -2.69927 -0.00089 -0.13518 -0.11142 -0.24351 -2.94278 D10 0.05410 0.00000 0.03482 -0.00513 0.03070 0.08480 D11 -3.12773 -0.00025 0.02974 -0.01144 0.01863 -3.10910 D12 -3.08009 0.00018 0.02674 -0.00065 0.02704 -3.05305 D13 0.02126 -0.00008 0.02165 -0.00696 0.01497 0.03623 D14 0.00206 -0.00003 -0.02117 0.00127 -0.02011 -0.01804 D15 3.12753 0.00041 -0.02670 0.01760 -0.00953 3.11801 D16 3.13669 -0.00019 -0.01372 -0.00300 -0.01674 3.11995 D17 -0.02103 0.00024 -0.01925 0.01333 -0.00616 -0.02719 D18 1.70906 -0.00012 -0.06036 -0.04223 -0.10369 1.60537 D19 -2.55471 -0.00104 -0.05454 -0.04860 -0.10396 -2.65867 D20 -0.43839 -0.00081 -0.05889 -0.04117 -0.09981 -0.53820 D21 -1.39275 0.00011 -0.05529 -0.03596 -0.09153 -1.48429 D22 0.62667 -0.00080 -0.04947 -0.04233 -0.09180 0.53486 D23 2.74298 -0.00058 -0.05382 -0.03491 -0.08765 2.65533 D24 -0.00895 -0.00007 -0.01014 -0.00076 -0.01088 -0.01983 D25 -3.14125 -0.00002 -0.00801 -0.00164 -0.00941 3.13253 D26 3.09450 -0.00029 -0.01508 -0.00696 -0.02305 3.07145 D27 -0.03780 -0.00024 -0.01295 -0.00783 -0.02158 -0.05937 D28 0.30149 -0.00002 -0.00152 0.00926 0.00440 0.30588 D29 2.31436 -0.00013 -0.08397 0.01585 -0.07106 2.24329 D30 -1.86539 0.00054 0.00089 0.02093 0.02090 -1.84448 D31 0.14748 0.00043 -0.08156 0.02752 -0.05455 0.09293 D32 2.47075 -0.00031 -0.00469 0.01021 0.00411 2.47487 D33 -1.79956 -0.00043 -0.08714 0.01680 -0.07134 -1.87091 D34 0.00793 -0.00026 0.00476 -0.01172 -0.00688 0.00105 D35 -3.13600 -0.00017 0.00292 -0.00689 -0.00387 -3.13986 D36 3.13341 0.00017 -0.00077 0.00458 0.00369 3.13710 D37 -0.01052 0.00026 -0.00261 0.00941 0.00670 -0.00382 D38 -0.00406 0.00004 -0.00426 0.00232 -0.00210 -0.00615 D39 -3.13680 -0.00002 -0.00240 -0.00267 -0.00504 3.14135 D40 3.12822 -0.00002 -0.00639 0.00321 -0.00356 3.12466 D41 -0.00452 -0.00008 -0.00453 -0.00179 -0.00650 -0.01102 D42 0.00459 0.00013 0.00697 0.00391 0.01100 0.01559 D43 -3.13467 0.00004 0.00881 -0.00091 0.00799 -3.12668 D44 3.13736 0.00019 0.00511 0.00889 0.01394 -3.13189 D45 -0.00190 0.00011 0.00695 0.00408 0.01093 0.00903 D46 0.20152 0.00139 0.09750 0.07473 0.16894 0.37046 D47 -1.73610 0.00254 0.11025 0.07110 0.17885 -1.55725 Item Value Threshold Converged? Maximum Force 0.009196 0.000450 NO RMS Force 0.001466 0.000300 NO Maximum Displacement 0.332425 0.001800 NO RMS Displacement 0.078740 0.001200 NO Predicted change in Energy=-1.835732D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.239439 1.698974 0.212492 2 6 0 -0.865053 0.690590 0.107997 3 6 0 -0.608406 -0.683437 0.010230 4 6 0 0.763745 -1.242654 0.109243 5 1 0 -2.390743 2.223675 0.210808 6 1 0 0.551419 1.858898 1.268792 7 6 0 -2.192658 1.156304 0.114292 8 6 0 -1.690848 -1.577905 -0.125191 9 1 0 0.977548 -1.510298 1.168768 10 6 0 -3.000844 -1.108115 -0.138106 11 6 0 -3.255195 0.265188 -0.008404 12 1 0 -1.499111 -2.646370 -0.210285 13 1 0 -3.830504 -1.805748 -0.243308 14 1 0 -4.280419 0.630485 -0.004605 15 8 0 1.391447 1.355585 -0.543417 16 1 0 -0.039315 2.675525 -0.238595 17 1 0 0.856965 -2.194685 -0.451548 18 16 0 2.098754 -0.157425 -0.498136 19 8 0 3.086920 -0.109660 0.599645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499220 0.000000 3 C 2.536855 1.401205 0.000000 4 C 2.989772 2.527928 1.485034 0.000000 5 H 2.682009 2.165329 3.415883 4.687915 0.000000 6 H 1.112958 2.172276 3.064741 3.318020 3.147811 7 C 2.493839 1.406934 2.430089 3.807275 1.089878 8 C 3.818112 2.425363 1.410707 2.488450 3.880046 9 H 3.429096 3.060118 2.130999 1.113525 5.119143 10 C 4.301408 2.803125 2.434362 3.775104 3.405113 11 C 3.783782 2.430493 2.811713 4.294102 2.151977 12 H 4.699289 3.411545 2.166816 2.681983 4.968870 13 H 5.390294 3.892174 3.421371 4.642035 4.302951 14 H 4.649507 3.417750 3.900037 5.381933 2.481035 15 O 1.420013 2.440973 2.909217 2.751513 3.953150 16 H 1.111231 2.177598 3.415904 4.014726 2.436256 17 H 3.997858 3.406354 2.155092 1.108846 5.523425 18 S 2.721812 3.141764 2.804253 1.824522 5.131064 19 O 3.395466 4.062045 3.785771 2.630838 5.966610 6 7 8 9 10 6 H 0.000000 7 C 3.058835 0.000000 8 C 4.333886 2.790173 0.000000 9 H 3.397510 4.274680 2.966351 0.000000 10 C 4.837469 2.417533 1.391746 4.206813 0.000000 11 C 4.319891 1.392166 2.420292 4.738586 1.402669 12 H 5.166215 3.879006 1.088863 3.053896 2.150963 13 H 5.909088 3.403553 2.154992 5.019821 1.089080 14 H 5.145600 2.156239 3.405496 5.797066 2.162837 15 O 2.059872 3.649397 4.275607 3.363953 5.052357 16 H 1.813301 2.658843 4.564218 4.531644 4.805901 17 H 4.414120 4.566125 2.641643 1.763051 4.020145 18 S 3.095454 4.529588 4.064226 2.421970 5.199936 19 O 3.278984 5.450887 5.050564 2.595215 6.213056 11 12 13 14 15 11 C 0.000000 12 H 3.406136 0.000000 13 H 2.162160 2.478534 0.000000 14 H 1.088366 4.302994 2.488902 0.000000 15 O 4.802758 4.947923 6.111698 5.743357 0.000000 16 H 4.025493 5.518548 5.869833 4.714223 1.970339 17 H 4.812194 2.411082 4.708184 5.879970 3.591452 18 S 5.392885 4.384328 6.159383 6.446566 1.670788 19 O 6.382214 5.303071 7.172031 7.429038 2.515584 16 17 18 19 16 H 0.000000 17 H 4.956572 0.000000 18 S 3.558694 2.386344 0.000000 19 O 4.270040 3.228782 1.477794 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 0.397939 1.659367 0.227538 2 6 0 -0.773285 0.728157 0.134034 3 6 0 -0.612308 -0.662257 0.069133 4 6 0 0.716574 -1.313192 0.194364 5 1 0 -2.189107 2.365602 0.187582 6 1 0 0.711218 1.821088 1.283179 7 6 0 -2.065161 1.285124 0.116590 8 6 0 -1.753322 -1.482092 -0.057570 9 1 0 0.902055 -1.570989 1.261639 10 6 0 -3.027184 -0.922720 -0.094129 11 6 0 -3.186194 0.467536 0.002738 12 1 0 -1.635882 -2.562961 -0.117184 13 1 0 -3.902565 -1.563148 -0.192383 14 1 0 -4.183424 0.903263 -0.011919 15 8 0 1.529639 1.219629 -0.508888 16 1 0 0.191898 2.642473 -0.247734 17 1 0 0.747956 -2.281860 -0.344371 18 16 0 2.129230 -0.337506 -0.423146 19 8 0 3.108838 -0.333744 0.683304 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4094192 0.6820344 0.5579542 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.3456078435 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\xylelene_pm6_nosym.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 0.008950 -0.000942 0.003595 Ang= 1.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.765903811462E-01 A.U. after 18 cycles NFock= 17 Conv=0.34D-08 -V/T= 0.9978 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 0.001772562 0.001176500 0.006671692 2 6 -0.001842636 0.001535092 -0.000123963 3 6 0.000046904 -0.002002360 0.000345029 4 6 -0.000247312 -0.000914616 0.000254050 5 1 0.000064041 -0.000020873 -0.000122079 6 1 -0.000761713 -0.000508225 -0.000948209 7 6 0.000323327 -0.000243990 -0.001425755 8 6 0.000804181 0.000015241 -0.000288595 9 1 -0.000184751 -0.000047873 0.000627120 10 6 -0.000490845 0.000920330 0.000063038 11 6 -0.000215932 -0.001075920 0.000203005 12 1 -0.000068594 0.000053416 -0.000061351 13 1 -0.000013285 -0.000019315 0.000022644 14 1 -0.000032528 0.000003027 -0.000002548 15 8 -0.002348274 -0.000040060 -0.009111008 16 1 -0.000386239 0.001102986 0.000741012 17 1 -0.000349758 -0.000289934 0.000586354 18 16 0.011129296 0.004852974 0.010026041 19 8 -0.007198444 -0.004496399 -0.007456476 ------------------------------------------------------------------- Cartesian Forces: Max 0.011129296 RMS 0.003060565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010497810 RMS 0.001440687 Search for a local minimum. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -2.48D-03 DEPred=-1.84D-03 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 6.78D-01 DXNew= 3.1225D+00 2.0339D+00 Trust test= 1.35D+00 RLast= 6.78D-01 DXMaxT set to 2.03D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00253 0.00794 0.01383 0.01473 0.01649 Eigenvalues --- 0.02027 0.02045 0.02093 0.02128 0.02133 Eigenvalues --- 0.02165 0.04020 0.05582 0.06567 0.07059 Eigenvalues --- 0.07324 0.10660 0.11545 0.11960 0.12397 Eigenvalues --- 0.13248 0.15999 0.16000 0.16000 0.16001 Eigenvalues --- 0.19061 0.21855 0.22000 0.22543 0.23055 Eigenvalues --- 0.23988 0.24604 0.28999 0.30736 0.30902 Eigenvalues --- 0.31498 0.32420 0.33375 0.34826 0.34860 Eigenvalues --- 0.34954 0.35034 0.37120 0.40134 0.40750 Eigenvalues --- 0.43678 0.44281 0.45849 0.45993 0.46866 Eigenvalues --- 0.58546 RFO step: Lambda=-1.70041871D-03 EMin= 2.52572740D-03 Quartic linear search produced a step of 0.69072. Iteration 1 RMS(Cart)= 0.07404837 RMS(Int)= 0.01351021 Iteration 2 RMS(Cart)= 0.01499163 RMS(Int)= 0.00331403 Iteration 3 RMS(Cart)= 0.00025308 RMS(Int)= 0.00330638 Iteration 4 RMS(Cart)= 0.00000092 RMS(Int)= 0.00330638 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83312 0.00151 0.00321 0.00299 0.00435 2.83747 R2 2.10319 -0.00119 0.00256 -0.00533 -0.00277 2.10042 R3 2.68344 0.00400 0.00260 0.01087 0.01031 2.69375 R4 2.09992 0.00077 0.00080 0.00314 0.00394 2.10386 R5 2.64789 0.00149 0.00162 0.00331 0.00448 2.65237 R6 2.65872 -0.00016 -0.00201 -0.00171 -0.00451 2.65421 R7 2.80631 -0.00021 0.00383 -0.00046 0.00589 2.81219 R8 2.66585 -0.00036 -0.00179 -0.00192 -0.00419 2.66166 R9 2.10426 0.00057 0.00339 0.00049 0.00388 2.10814 R10 2.09541 -0.00008 0.00286 -0.00192 0.00095 2.09636 R11 3.44785 0.00179 -0.00167 0.00984 0.01069 3.45853 R12 2.05957 -0.00004 -0.00023 -0.00019 -0.00041 2.05916 R13 2.63081 0.00044 0.00082 0.00160 0.00291 2.63372 R14 2.63002 0.00035 0.00074 0.00161 0.00315 2.63317 R15 2.05765 -0.00006 -0.00030 -0.00032 -0.00062 2.05704 R16 2.65066 -0.00084 -0.00014 -0.00157 -0.00041 2.65025 R17 2.05806 0.00002 -0.00004 0.00006 0.00003 2.05809 R18 2.05671 0.00003 0.00004 0.00011 0.00015 2.05686 R19 3.15733 0.00262 0.02709 0.00822 0.03397 3.19130 R20 2.79263 -0.01050 0.00531 -0.01307 -0.00776 2.78487 A1 1.94906 0.00004 0.00461 0.00396 0.01097 1.96003 A2 1.98004 -0.00067 -0.02543 -0.02092 -0.06254 1.91750 A3 1.95842 -0.00025 0.00538 0.00148 0.01170 1.97012 A4 1.88869 0.00102 0.02014 0.01253 0.03776 1.92644 A5 1.90637 -0.00029 -0.00151 -0.00235 -0.00510 1.90127 A6 1.77208 0.00021 -0.00283 0.00599 0.00839 1.78047 A7 2.12879 -0.00008 -0.01358 -0.01049 -0.03378 2.09501 A8 2.06260 0.00060 0.01307 0.01037 0.03101 2.09362 A9 2.09179 -0.00052 0.00051 0.00015 0.00272 2.09451 A10 2.13395 0.00057 -0.00946 -0.00371 -0.01838 2.11557 A11 2.08050 -0.00004 0.00172 0.00048 0.00229 2.08279 A12 2.06759 -0.00052 0.00741 0.00349 0.01596 2.08356 A13 1.90854 0.00014 -0.00761 0.00082 -0.00769 1.90085 A14 1.94687 -0.00071 0.00132 0.00010 0.00366 1.95053 A15 2.01518 0.00014 -0.01251 -0.00394 -0.01853 1.99665 A16 1.83248 -0.00012 0.00300 -0.00100 0.00164 1.83412 A17 1.89571 0.00020 0.00956 0.00301 0.01263 1.90834 A18 1.85543 0.00036 0.00838 0.00133 0.01063 1.86607 A19 2.08987 -0.00019 0.00059 -0.00016 0.00134 2.09121 A20 2.10356 0.00027 -0.00194 -0.00056 -0.00437 2.09919 A21 2.08974 -0.00008 0.00142 0.00071 0.00304 2.09278 A22 2.10493 0.00013 -0.00252 -0.00088 -0.00463 2.10030 A23 2.08813 0.00000 0.00208 0.00082 0.00352 2.09165 A24 2.09007 -0.00013 0.00043 0.00008 0.00113 2.09120 A25 2.09475 0.00009 0.00092 0.00074 0.00224 2.09700 A26 2.09638 -0.00005 -0.00049 -0.00043 -0.00122 2.09516 A27 2.09203 -0.00004 -0.00041 -0.00030 -0.00101 2.09103 A28 2.09029 0.00008 0.00107 0.00040 0.00173 2.09202 A29 2.09879 -0.00003 -0.00045 -0.00022 -0.00080 2.09799 A30 2.09410 -0.00005 -0.00062 -0.00018 -0.00094 2.09316 A31 2.15076 -0.00110 -0.04623 -0.01998 -0.08111 2.06965 A32 1.81100 0.00015 -0.00194 -0.00838 -0.02098 1.79001 A33 1.83507 -0.00326 0.01220 -0.01746 -0.00679 1.82827 A34 1.84828 0.00372 -0.05085 0.04762 0.00082 1.84910 D1 -1.52034 0.00012 0.09466 0.06097 0.15764 -1.36270 D2 1.61757 0.00021 0.09711 0.07175 0.17153 1.78910 D3 0.61969 0.00099 0.10599 0.06491 0.16879 0.78848 D4 -2.52559 0.00108 0.10843 0.07570 0.18268 -2.34291 D5 2.61565 0.00066 0.08933 0.05999 0.14716 2.76281 D6 -0.52962 0.00075 0.09177 0.07078 0.16105 -0.36858 D7 -0.83796 -0.00130 -0.17659 -0.09197 -0.26286 -1.10082 D8 1.33510 -0.00096 -0.17275 -0.09200 -0.26515 1.06995 D9 -2.94278 -0.00080 -0.16820 -0.08716 -0.25190 3.08851 D10 0.08480 -0.00015 0.02121 -0.00607 0.01555 0.10035 D11 -3.10910 -0.00003 0.01287 0.00006 0.01332 -3.09578 D12 -3.05305 -0.00025 0.01868 -0.01705 0.00159 -3.05146 D13 0.03623 -0.00012 0.01034 -0.01093 -0.00063 0.03560 D14 -0.01804 0.00004 -0.01389 0.00302 -0.01154 -0.02958 D15 3.11801 0.00015 -0.00658 0.00144 -0.00595 3.11206 D16 3.11995 0.00013 -0.01156 0.01354 0.00227 3.12222 D17 -0.02719 0.00024 -0.00425 0.01196 0.00786 -0.01933 D18 1.60537 0.00022 -0.07162 -0.02573 -0.09788 1.50748 D19 -2.65867 -0.00026 -0.07181 -0.02640 -0.09845 -2.75712 D20 -0.53820 -0.00025 -0.06894 -0.02751 -0.09530 -0.63351 D21 -1.48429 0.00008 -0.06322 -0.03172 -0.09527 -1.57955 D22 0.53486 -0.00040 -0.06341 -0.03239 -0.09583 0.43903 D23 2.65533 -0.00038 -0.06054 -0.03351 -0.09269 2.56264 D24 -0.01983 -0.00006 -0.00751 0.00305 -0.00445 -0.02428 D25 3.13253 -0.00005 -0.00650 0.00037 -0.00598 3.12655 D26 3.07145 0.00009 -0.01592 0.00872 -0.00766 3.06379 D27 -0.05937 0.00010 -0.01490 0.00605 -0.00919 -0.06856 D28 0.30588 -0.00060 0.00304 0.00246 0.00233 0.30821 D29 2.24329 0.00235 -0.04908 0.04518 -0.00701 2.23628 D30 -1.84448 -0.00103 0.01444 0.00181 0.01577 -1.82871 D31 0.09293 0.00192 -0.03768 0.04452 0.00643 0.09936 D32 2.47487 -0.00115 0.00284 0.00094 0.00264 2.47751 D33 -1.87091 0.00180 -0.04928 0.04366 -0.00670 -1.87760 D34 0.00105 -0.00018 -0.00475 -0.00485 -0.00973 -0.00868 D35 -3.13986 -0.00009 -0.00267 -0.00285 -0.00553 3.13779 D36 3.13710 -0.00007 0.00255 -0.00644 -0.00414 3.13295 D37 -0.00382 0.00002 0.00463 -0.00444 0.00006 -0.00376 D38 -0.00615 0.00011 -0.00145 0.00403 0.00261 -0.00355 D39 3.14135 0.00005 -0.00348 0.00143 -0.00200 3.13934 D40 3.12466 0.00011 -0.00246 0.00671 0.00415 3.12881 D41 -0.01102 0.00005 -0.00449 0.00412 -0.00046 -0.01149 D42 0.01559 0.00001 0.00760 -0.00312 0.00453 0.02013 D43 -3.12668 -0.00007 0.00552 -0.00511 0.00034 -3.12633 D44 -3.13189 0.00007 0.00963 -0.00053 0.00913 -3.12276 D45 0.00903 -0.00001 0.00755 -0.00253 0.00494 0.01397 D46 0.37046 0.00125 0.11669 0.05592 0.16637 0.53684 D47 -1.55725 0.00342 0.12354 0.06098 0.18170 -1.37554 Item Value Threshold Converged? Maximum Force 0.010498 0.000450 NO RMS Force 0.001441 0.000300 NO Maximum Displacement 0.329018 0.001800 NO RMS Displacement 0.082962 0.001200 NO Predicted change in Energy=-1.636516D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.267200 1.658420 0.243924 2 6 0 -0.872805 0.688103 0.127958 3 6 0 -0.616477 -0.688223 0.027728 4 6 0 0.764286 -1.227192 0.160372 5 1 0 -2.392050 2.227032 0.203699 6 1 0 0.691129 1.690318 1.270902 7 6 0 -2.195712 1.159537 0.107455 8 6 0 -1.693773 -1.580610 -0.136357 9 1 0 0.983542 -1.397876 1.240792 10 6 0 -3.003020 -1.104830 -0.169587 11 6 0 -3.257264 0.267837 -0.035349 12 1 0 -1.503385 -2.648349 -0.229089 13 1 0 -3.832291 -1.798906 -0.298795 14 1 0 -4.282184 0.634038 -0.047538 15 8 0 1.281662 1.329116 -0.701798 16 1 0 -0.010586 2.691468 -0.064486 17 1 0 0.863975 -2.224302 -0.315531 18 16 0 2.064820 -0.160418 -0.560845 19 8 0 3.056074 0.003765 0.517216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501524 0.000000 3 C 2.516815 1.403575 0.000000 4 C 2.929306 2.519816 1.488149 0.000000 5 H 2.719659 2.163826 3.417944 4.679316 0.000000 6 H 1.111493 2.180973 2.985427 3.122578 3.306505 7 C 2.516633 1.404547 2.431987 3.802744 1.089659 8 C 3.805436 2.427120 1.408490 2.501000 3.886048 9 H 3.293606 3.005949 2.129599 1.115578 5.060646 10 C 4.301265 2.800171 2.430655 3.783707 3.407922 11 C 3.799153 2.426714 2.809233 4.294914 2.155037 12 H 4.680488 3.414238 2.166715 2.704385 4.974572 13 H 5.390127 3.889202 3.417850 4.654698 4.305226 14 H 4.672388 3.414321 3.897621 5.382774 2.484625 15 O 1.425470 2.396063 2.864401 2.746949 3.888745 16 H 1.113315 2.189504 3.434810 4.000861 2.441105 17 H 3.967954 3.419823 2.160810 1.109346 5.539465 18 S 2.680907 3.134338 2.795415 1.830178 5.113524 19 O 3.254288 4.006985 3.769095 2.625813 5.892645 6 7 8 9 10 6 H 0.000000 7 C 3.157402 0.000000 8 C 4.285686 2.796390 0.000000 9 H 3.102153 4.234675 3.016280 0.000000 10 C 4.851247 2.419888 1.393413 4.238835 0.000000 11 C 4.395401 1.393706 2.423111 4.731551 1.402453 12 H 5.088211 3.884916 1.088536 3.147862 2.152880 13 H 5.924522 3.405263 2.155760 5.071824 1.089094 14 H 5.252414 2.157206 3.407701 5.789330 2.162133 15 O 2.090632 3.574322 4.199933 3.361401 4.956394 16 H 1.810516 2.674163 4.592269 4.406220 4.835037 17 H 4.227398 4.581590 2.643580 1.766187 4.028420 18 S 2.944070 4.510104 4.040316 2.438516 5.169913 19 O 3.000912 5.393048 5.049599 2.604526 6.197847 11 12 13 14 15 11 C 0.000000 12 H 3.408484 0.000000 13 H 2.161362 2.479963 0.000000 14 H 1.088445 4.304503 2.486915 0.000000 15 O 4.708750 4.878541 6.008282 5.645137 0.000000 16 H 4.051636 5.546998 5.901168 4.741293 1.982946 17 H 4.824300 2.406591 4.715523 5.892782 3.598672 18 S 5.365084 4.362562 6.126110 6.417094 1.688762 19 O 6.342973 5.327228 7.166944 7.386896 2.528060 16 17 18 19 16 H 0.000000 17 H 4.999267 0.000000 18 S 3.561873 2.400379 0.000000 19 O 4.119045 3.234664 1.473689 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 0.448015 1.608425 0.294708 2 6 0 -0.761406 0.726485 0.176133 3 6 0 -0.610544 -0.667276 0.107629 4 6 0 0.721908 -1.307994 0.276864 5 1 0 -2.158218 2.378990 0.193086 6 1 0 0.855245 1.629070 1.328707 7 6 0 -2.043352 1.297775 0.121409 8 6 0 -1.750592 -1.477365 -0.059380 9 1 0 0.908520 -1.472421 1.364363 10 6 0 -3.018365 -0.903059 -0.126652 11 6 0 -3.168023 0.487605 -0.024041 12 1 0 -1.641738 -2.558291 -0.127653 13 1 0 -3.896443 -1.533821 -0.257969 14 1 0 -4.161199 0.931244 -0.062763 15 8 0 1.450250 1.182348 -0.625046 16 1 0 0.256319 2.653111 -0.038990 17 1 0 0.752463 -2.319547 -0.177532 18 16 0 2.113346 -0.359755 -0.440278 19 8 0 3.095458 -0.249828 0.652942 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4222834 0.6882917 0.5671640 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1121762428 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\xylelene_pm6_nosym.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.004641 -0.001773 0.001021 Ang= 0.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.783594636684E-01 A.U. after 18 cycles NFock= 17 Conv=0.24D-08 -V/T= 0.9977 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 -0.001478277 0.003751649 0.001719427 2 6 -0.002034104 0.001740497 0.001567538 3 6 0.001233076 -0.002747625 0.000542830 4 6 -0.002243200 -0.001164390 0.000364942 5 1 0.000040229 -0.000083703 -0.000264163 6 1 0.000043576 -0.000436855 -0.002031893 7 6 0.001051809 -0.000312704 -0.000600852 8 6 0.000759427 0.000361553 -0.000272641 9 1 0.000595663 0.000333263 -0.001081531 10 6 -0.000371023 0.001312105 -0.000155165 11 6 -0.000074038 -0.001401961 -0.000260345 12 1 -0.000064470 0.000094069 0.000039135 13 1 0.000025203 -0.000058405 0.000220903 14 1 0.000052153 0.000032890 -0.000005166 15 8 0.000915939 -0.003958730 -0.002650919 16 1 -0.000095686 -0.000853098 0.001295459 17 1 -0.000009758 0.000879823 0.000835757 18 16 0.005613909 0.006566541 0.004910755 19 8 -0.003960430 -0.004054919 -0.004174073 ------------------------------------------------------------------- Cartesian Forces: Max 0.006566541 RMS 0.002021067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006169181 RMS 0.001024236 Search for a local minimum. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.77D-03 DEPred=-1.64D-03 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 7.08D-01 DXNew= 3.4206D+00 2.1253D+00 Trust test= 1.08D+00 RLast= 7.08D-01 DXMaxT set to 2.13D+00 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00413 0.00815 0.01399 0.01554 0.01639 Eigenvalues --- 0.02028 0.02043 0.02094 0.02128 0.02133 Eigenvalues --- 0.02166 0.04129 0.05790 0.06507 0.06621 Eigenvalues --- 0.07116 0.10553 0.11379 0.11496 0.11955 Eigenvalues --- 0.12563 0.15999 0.16000 0.16000 0.16001 Eigenvalues --- 0.18398 0.21142 0.21999 0.22448 0.22803 Eigenvalues --- 0.23854 0.24586 0.29070 0.30564 0.30906 Eigenvalues --- 0.31472 0.32237 0.33100 0.34825 0.34859 Eigenvalues --- 0.34954 0.35034 0.36815 0.40105 0.40757 Eigenvalues --- 0.43399 0.44249 0.45898 0.46319 0.46854 Eigenvalues --- 0.55366 RFO step: Lambda=-6.59207095D-04 EMin= 4.12676226D-03 Quartic linear search produced a step of 0.10313. Iteration 1 RMS(Cart)= 0.01809864 RMS(Int)= 0.00033387 Iteration 2 RMS(Cart)= 0.00027111 RMS(Int)= 0.00023743 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00023743 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83747 0.00045 0.00045 0.00353 0.00385 2.84131 R2 2.10042 -0.00187 -0.00029 -0.00560 -0.00589 2.09453 R3 2.69375 0.00283 0.00106 0.00959 0.01043 2.70418 R4 2.10386 -0.00113 0.00041 -0.00267 -0.00226 2.10160 R5 2.65237 0.00155 0.00046 0.00436 0.00478 2.65716 R6 2.65421 -0.00101 -0.00047 -0.00236 -0.00288 2.65133 R7 2.81219 -0.00126 0.00061 -0.00388 -0.00311 2.80909 R8 2.66166 -0.00072 -0.00043 -0.00165 -0.00211 2.65955 R9 2.10814 -0.00098 0.00040 -0.00247 -0.00207 2.10607 R10 2.09636 -0.00115 0.00010 -0.00295 -0.00285 2.09351 R11 3.45853 0.00107 0.00110 0.00980 0.01109 3.46963 R12 2.05916 -0.00011 -0.00004 -0.00037 -0.00042 2.05874 R13 2.63372 0.00030 0.00030 0.00061 0.00094 2.63466 R14 2.63317 0.00018 0.00032 0.00024 0.00062 2.63379 R15 2.05704 -0.00011 -0.00006 -0.00030 -0.00036 2.05667 R16 2.65025 -0.00119 -0.00004 -0.00284 -0.00280 2.64745 R17 2.05809 -0.00001 0.00000 -0.00005 -0.00005 2.05804 R18 2.05686 -0.00004 0.00002 -0.00015 -0.00013 2.05673 R19 3.19130 -0.00100 0.00350 -0.00483 -0.00140 3.18990 R20 2.78487 -0.00617 -0.00080 -0.01172 -0.01252 2.77235 A1 1.96003 0.00023 0.00113 0.00050 0.00180 1.96183 A2 1.91750 -0.00024 -0.00645 -0.00209 -0.00968 1.90781 A3 1.97012 0.00005 0.00121 0.00123 0.00277 1.97289 A4 1.92644 -0.00094 0.00389 -0.00758 -0.00340 1.92304 A5 1.90127 -0.00017 -0.00053 -0.00205 -0.00268 1.89859 A6 1.78047 0.00110 0.00086 0.01052 0.01182 1.79229 A7 2.09501 -0.00055 -0.00348 -0.00101 -0.00525 2.08977 A8 2.09362 0.00066 0.00320 0.00166 0.00530 2.09891 A9 2.09451 -0.00012 0.00028 -0.00083 -0.00047 2.09404 A10 2.11557 0.00063 -0.00190 0.00238 0.00010 2.11567 A11 2.08279 -0.00034 0.00024 -0.00063 -0.00041 2.08238 A12 2.08356 -0.00027 0.00165 -0.00111 0.00085 2.08441 A13 1.90085 0.00083 -0.00079 0.00427 0.00345 1.90430 A14 1.95053 -0.00052 0.00038 0.00052 0.00102 1.95155 A15 1.99665 0.00062 -0.00191 0.00323 0.00115 1.99780 A16 1.83412 -0.00007 0.00017 -0.00245 -0.00231 1.83181 A17 1.90834 -0.00100 0.00130 -0.00648 -0.00519 1.90315 A18 1.86607 0.00005 0.00110 0.00017 0.00136 1.86742 A19 2.09121 -0.00006 0.00014 -0.00052 -0.00032 2.09089 A20 2.09919 0.00010 -0.00045 0.00085 0.00027 2.09946 A21 2.09278 -0.00004 0.00031 -0.00033 0.00005 2.09283 A22 2.10030 0.00013 -0.00048 0.00060 0.00004 2.10034 A23 2.09165 -0.00002 0.00036 0.00002 0.00043 2.09208 A24 2.09120 -0.00011 0.00012 -0.00061 -0.00045 2.09075 A25 2.09700 0.00015 0.00023 0.00024 0.00049 2.09749 A26 2.09516 -0.00013 -0.00013 -0.00048 -0.00062 2.09454 A27 2.09103 -0.00002 -0.00010 0.00024 0.00013 2.09115 A28 2.09202 0.00009 0.00018 0.00019 0.00037 2.09239 A29 2.09799 -0.00010 -0.00008 -0.00041 -0.00049 2.09750 A30 2.09316 0.00000 -0.00010 0.00022 0.00012 2.09328 A31 2.06965 0.00087 -0.00837 0.00762 -0.00192 2.06773 A32 1.79001 -0.00048 -0.00216 -0.00422 -0.00712 1.78290 A33 1.82827 -0.00260 -0.00070 -0.01690 -0.01765 1.81062 A34 1.84910 0.00323 0.00008 0.03969 0.04002 1.88912 D1 -1.36270 0.00027 0.01626 0.00957 0.02592 -1.33678 D2 1.78910 0.00067 0.01769 0.03074 0.04859 1.83768 D3 0.78848 -0.00095 0.01741 -0.00137 0.01582 0.80429 D4 -2.34291 -0.00055 0.01884 0.01980 0.03848 -2.30443 D5 2.76281 0.00028 0.01518 0.01096 0.02594 2.78875 D6 -0.36858 0.00068 0.01661 0.03213 0.04860 -0.31997 D7 -1.10082 0.00035 -0.02711 0.00323 -0.02357 -1.12439 D8 1.06995 -0.00017 -0.02735 -0.00284 -0.03028 1.03967 D9 3.08851 -0.00019 -0.02598 -0.00292 -0.02868 3.05982 D10 0.10035 -0.00025 0.00160 -0.00723 -0.00568 0.09466 D11 -3.09578 0.00016 0.00137 0.00638 0.00772 -3.08806 D12 -3.05146 -0.00063 0.00016 -0.02839 -0.02825 -3.07971 D13 0.03560 -0.00023 -0.00007 -0.01478 -0.01485 0.02075 D14 -0.02958 -0.00009 -0.00119 -0.00527 -0.00658 -0.03616 D15 3.11206 -0.00014 -0.00061 -0.00658 -0.00733 3.10473 D16 3.12222 0.00030 0.00023 0.01589 0.01617 3.13839 D17 -0.01933 0.00025 0.00081 0.01458 0.01542 -0.00391 D18 1.50748 0.00011 -0.01010 0.00183 -0.00827 1.49921 D19 -2.75712 0.00023 -0.01015 0.00173 -0.00840 -2.76552 D20 -0.63351 0.00035 -0.00983 0.00478 -0.00493 -0.63844 D21 -1.57955 -0.00029 -0.00983 -0.01180 -0.02165 -1.60120 D22 0.43903 -0.00017 -0.00988 -0.01191 -0.02178 0.41725 D23 2.56264 -0.00005 -0.00956 -0.00886 -0.01832 2.54433 D24 -0.02428 0.00004 -0.00046 0.00473 0.00426 -0.02002 D25 3.12655 -0.00001 -0.00062 0.00314 0.00252 3.12907 D26 3.06379 0.00046 -0.00079 0.01821 0.01740 3.08119 D27 -0.06856 0.00041 -0.00095 0.01661 0.01566 -0.05290 D28 0.30821 -0.00047 0.00024 0.00004 0.00013 0.30834 D29 2.23628 0.00199 -0.00072 0.03598 0.03507 2.27135 D30 -1.82871 -0.00123 0.00163 -0.00286 -0.00123 -1.82994 D31 0.09936 0.00123 0.00066 0.03307 0.03371 0.13307 D32 2.47751 -0.00069 0.00027 0.00303 0.00326 2.48077 D33 -1.87760 0.00177 -0.00069 0.03896 0.03820 -1.83940 D34 -0.00868 -0.00008 -0.00100 -0.00418 -0.00522 -0.01390 D35 3.13779 -0.00007 -0.00057 -0.00365 -0.00424 3.13355 D36 3.13295 -0.00013 -0.00043 -0.00549 -0.00597 3.12699 D37 -0.00376 -0.00012 0.00001 -0.00497 -0.00499 -0.00875 D38 -0.00355 0.00014 0.00027 0.00562 0.00591 0.00236 D39 3.13934 0.00010 -0.00021 0.00427 0.00407 -3.13978 D40 3.12881 0.00019 0.00043 0.00722 0.00765 3.13646 D41 -0.01149 0.00015 -0.00005 0.00587 0.00581 -0.00568 D42 0.02013 -0.00011 0.00047 -0.00590 -0.00543 0.01469 D43 -3.12633 -0.00012 0.00004 -0.00642 -0.00641 -3.13275 D44 -3.12276 -0.00007 0.00094 -0.00455 -0.00360 -3.12635 D45 0.01397 -0.00008 0.00051 -0.00507 -0.00458 0.00939 D46 0.53684 0.00014 0.01716 -0.00257 0.01405 0.55089 D47 -1.37554 0.00208 0.01874 0.00411 0.02273 -1.35282 Item Value Threshold Converged? Maximum Force 0.006169 0.000450 NO RMS Force 0.001024 0.000300 NO Maximum Displacement 0.077913 0.001800 NO RMS Displacement 0.018108 0.001200 NO Predicted change in Energy=-3.703956D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.265534 1.661188 0.257962 2 6 0 -0.878588 0.692213 0.144999 3 6 0 -0.618018 -0.685821 0.043705 4 6 0 0.764000 -1.219606 0.165347 5 1 0 -2.398989 2.228950 0.182463 6 1 0 0.709753 1.673814 1.273349 7 6 0 -2.200266 1.160914 0.100702 8 6 0 -1.691874 -1.579358 -0.126957 9 1 0 0.999033 -1.381580 1.242655 10 6 0 -3.001850 -1.105506 -0.170951 11 6 0 -3.259067 0.266173 -0.048227 12 1 0 -1.499587 -2.646694 -0.218124 13 1 0 -3.828887 -1.801946 -0.301529 14 1 0 -4.284102 0.631076 -0.074847 15 8 0 1.263143 1.330737 -0.713282 16 1 0 -0.014583 2.700063 -0.023256 17 1 0 0.861872 -2.219239 -0.302053 18 16 0 2.059843 -0.151140 -0.576435 19 8 0 3.065772 -0.035310 0.485150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503559 0.000000 3 C 2.516947 1.406107 0.000000 4 C 2.925068 2.520628 1.486505 0.000000 5 H 2.725387 2.162078 3.418626 4.679459 0.000000 6 H 1.108377 2.181637 2.973698 3.098789 3.341030 7 C 2.520947 1.403024 2.432527 3.802359 1.089439 8 C 3.805357 2.428050 1.407373 2.499236 3.885738 9 H 3.281171 3.005150 2.129886 1.114482 5.070157 10 C 4.302832 2.799975 2.429994 3.782558 3.406895 11 C 3.802977 2.426010 2.808894 4.293975 2.155329 12 H 4.679760 3.415523 2.165811 2.703231 4.974062 13 H 5.391716 3.889020 3.416811 4.653139 4.304297 14 H 4.676653 3.413150 3.897236 5.382012 2.484565 15 O 1.430992 2.394029 2.859773 2.743243 3.875611 16 H 1.112119 2.192322 3.439888 4.000696 2.439193 17 H 3.965722 3.421346 2.158933 1.107838 5.536637 18 S 2.683337 3.141033 2.800249 1.836047 5.110962 19 O 3.281928 4.025291 3.766742 2.608253 5.923015 6 7 8 9 10 6 H 0.000000 7 C 3.179053 0.000000 8 C 4.279228 2.796315 0.000000 9 H 3.069211 4.243094 3.025877 0.000000 10 C 4.856606 2.419295 1.393739 4.252243 0.000000 11 C 4.413564 1.394202 2.422452 4.744774 1.400972 12 H 5.076658 3.884646 1.088344 3.158717 2.152738 13 H 5.929620 3.404810 2.155654 5.086258 1.089068 14 H 5.276696 2.157294 3.407107 5.805007 2.160815 15 O 2.090609 3.561827 4.188622 3.354416 4.941616 16 H 1.805280 2.676109 4.597554 4.392011 4.840241 17 H 4.202486 4.578682 2.638508 1.762557 4.023175 18 S 2.928293 4.508717 4.039457 2.438932 5.166814 19 O 3.015491 5.413862 5.039241 2.580245 6.196114 11 12 13 14 15 11 C 0.000000 12 H 3.407261 0.000000 13 H 2.160086 2.479151 0.000000 14 H 1.088375 4.303234 2.485598 0.000000 15 O 4.693184 4.868040 5.992663 5.627527 0.000000 16 H 4.055998 5.552569 5.907151 4.744699 1.995939 17 H 4.819111 2.401302 4.709283 5.887016 3.596173 18 S 5.361339 4.361848 6.121917 6.411637 1.688022 19 O 6.354445 5.306262 7.160739 7.401237 2.559647 16 17 18 19 16 H 0.000000 17 H 5.004541 0.000000 18 S 3.569118 2.405713 0.000000 19 O 4.150822 3.201001 1.467062 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 0.442337 1.612407 0.318855 2 6 0 -0.767874 0.728498 0.197274 3 6 0 -0.608029 -0.666555 0.123695 4 6 0 0.727997 -1.298460 0.283158 5 1 0 -2.170827 2.373468 0.177802 6 1 0 0.865936 1.610149 1.343091 7 6 0 -2.050096 1.292423 0.117454 8 6 0 -1.741448 -1.481433 -0.055289 9 1 0 0.928869 -1.458319 1.367669 10 6 0 -3.011627 -0.913228 -0.134640 11 6 0 -3.169026 0.475617 -0.039467 12 1 0 -1.626895 -2.561472 -0.125186 13 1 0 -3.885166 -1.549050 -0.271494 14 1 0 -4.163511 0.914504 -0.093661 15 8 0 1.431925 1.192330 -0.625596 16 1 0 0.245532 2.663981 0.015096 17 1 0 0.760925 -2.310658 -0.165928 18 16 0 2.113889 -0.341565 -0.448089 19 8 0 3.104262 -0.281476 0.632570 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4183635 0.6882825 0.5672435 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0800833121 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\xylelene_pm6_nosym.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002539 -0.000379 -0.001363 Ang= -0.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.788065517477E-01 A.U. after 16 cycles NFock= 15 Conv=0.89D-08 -V/T= 0.9977 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 -0.001300681 0.001380150 -0.000064858 2 6 -0.000007942 0.000986091 0.000013097 3 6 0.000842564 -0.000907198 0.000077156 4 6 -0.001595277 -0.000501128 0.000234865 5 1 -0.000080034 0.000039835 -0.000077144 6 1 0.000306003 -0.000313687 -0.000794425 7 6 0.001058638 0.000130256 0.000058034 8 6 0.000655652 0.000166806 -0.000112547 9 1 0.000650756 0.000316468 -0.000606438 10 6 -0.000585829 0.000641902 -0.000181419 11 6 -0.000420841 -0.000767104 -0.000131318 12 1 -0.000053328 -0.000043737 0.000061836 13 1 -0.000017362 -0.000129316 0.000134644 14 1 -0.000004545 0.000113789 -0.000022497 15 8 0.000567289 -0.002976919 0.000609833 16 1 0.000341727 -0.001221111 0.000387797 17 1 0.000189161 0.000453575 0.000402077 18 16 0.000075668 0.003644060 0.000816631 19 8 -0.000621618 -0.001012731 -0.000805323 ------------------------------------------------------------------- Cartesian Forces: Max 0.003644060 RMS 0.000854925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002509901 RMS 0.000428546 Search for a local minimum. Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 DE= -4.47D-04 DEPred=-3.70D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 1.47D-01 DXNew= 3.5743D+00 4.4060D-01 Trust test= 1.21D+00 RLast= 1.47D-01 DXMaxT set to 2.13D+00 ITU= 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00446 0.00780 0.01370 0.01558 0.01635 Eigenvalues --- 0.02029 0.02038 0.02093 0.02126 0.02133 Eigenvalues --- 0.02162 0.04107 0.05455 0.06091 0.06614 Eigenvalues --- 0.07140 0.10249 0.11106 0.11477 0.11619 Eigenvalues --- 0.11976 0.15999 0.16000 0.16000 0.16008 Eigenvalues --- 0.18333 0.20940 0.21999 0.22444 0.22768 Eigenvalues --- 0.23832 0.24640 0.28839 0.30800 0.30942 Eigenvalues --- 0.31329 0.31588 0.33096 0.34829 0.34861 Eigenvalues --- 0.34955 0.35035 0.37108 0.40053 0.40755 Eigenvalues --- 0.43076 0.44688 0.45919 0.46839 0.47290 Eigenvalues --- 0.55503 RFO step: Lambda=-8.86956296D-05 EMin= 4.45941350D-03 Quartic linear search produced a step of 0.37497. Iteration 1 RMS(Cart)= 0.01238161 RMS(Int)= 0.00012625 Iteration 2 RMS(Cart)= 0.00013092 RMS(Int)= 0.00001645 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001645 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84131 -0.00097 0.00144 -0.00384 -0.00240 2.83892 R2 2.09453 -0.00061 -0.00221 -0.00035 -0.00256 2.09197 R3 2.70418 -0.00034 0.00391 -0.00260 0.00131 2.70549 R4 2.10160 -0.00132 -0.00085 -0.00448 -0.00533 2.09627 R5 2.65716 0.00027 0.00179 -0.00009 0.00170 2.65886 R6 2.65133 -0.00052 -0.00108 -0.00067 -0.00175 2.64958 R7 2.80909 -0.00073 -0.00116 -0.00177 -0.00293 2.80616 R8 2.65955 -0.00018 -0.00079 0.00013 -0.00066 2.65889 R9 2.10607 -0.00049 -0.00078 -0.00079 -0.00157 2.10449 R10 2.09351 -0.00056 -0.00107 -0.00102 -0.00208 2.09143 R11 3.46963 0.00014 0.00416 0.00158 0.00574 3.47536 R12 2.05874 0.00005 -0.00016 0.00031 0.00015 2.05890 R13 2.63466 0.00054 0.00035 0.00141 0.00176 2.63642 R14 2.63379 0.00059 0.00023 0.00159 0.00183 2.63561 R15 2.05667 0.00003 -0.00014 0.00024 0.00010 2.05677 R16 2.64745 -0.00037 -0.00105 -0.00021 -0.00125 2.64620 R17 2.05804 0.00008 -0.00002 0.00032 0.00030 2.05834 R18 2.05673 0.00004 -0.00005 0.00020 0.00015 2.05688 R19 3.18990 -0.00251 -0.00052 -0.00820 -0.00873 3.18117 R20 2.77235 -0.00109 -0.00470 -0.00032 -0.00501 2.76733 A1 1.96183 0.00029 0.00067 0.00165 0.00228 1.96411 A2 1.90781 0.00001 -0.00363 0.00012 -0.00355 1.90427 A3 1.97289 0.00001 0.00104 0.00096 0.00202 1.97491 A4 1.92304 -0.00062 -0.00128 -0.00499 -0.00626 1.91678 A5 1.89859 0.00008 -0.00100 0.00304 0.00203 1.90062 A6 1.79229 0.00019 0.00443 -0.00126 0.00319 1.79548 A7 2.08977 -0.00021 -0.00197 0.00023 -0.00180 2.08797 A8 2.09891 0.00004 0.00199 -0.00079 0.00120 2.10011 A9 2.09404 0.00017 -0.00018 0.00076 0.00056 2.09460 A10 2.11567 -0.00004 0.00004 -0.00092 -0.00092 2.11475 A11 2.08238 -0.00019 -0.00015 -0.00074 -0.00090 2.08148 A12 2.08441 0.00023 0.00032 0.00168 0.00201 2.08642 A13 1.90430 0.00078 0.00129 0.00506 0.00635 1.91065 A14 1.95155 -0.00001 0.00038 0.00273 0.00312 1.95467 A15 1.99780 -0.00005 0.00043 -0.00081 -0.00041 1.99738 A16 1.83181 -0.00006 -0.00087 -0.00036 -0.00126 1.83055 A17 1.90315 -0.00073 -0.00195 -0.00616 -0.00809 1.89506 A18 1.86742 0.00003 0.00051 -0.00075 -0.00023 1.86719 A19 2.09089 0.00005 -0.00012 0.00062 0.00051 2.09140 A20 2.09946 0.00006 0.00010 0.00021 0.00031 2.09977 A21 2.09283 -0.00011 0.00002 -0.00084 -0.00081 2.09201 A22 2.10034 0.00009 0.00001 0.00051 0.00052 2.10085 A23 2.09208 0.00001 0.00016 0.00011 0.00028 2.09235 A24 2.09075 -0.00010 -0.00017 -0.00063 -0.00080 2.08995 A25 2.09749 -0.00004 0.00018 -0.00022 -0.00004 2.09745 A26 2.09454 -0.00006 -0.00023 -0.00052 -0.00075 2.09380 A27 2.09115 0.00011 0.00005 0.00074 0.00078 2.09194 A28 2.09239 -0.00009 0.00014 -0.00049 -0.00035 2.09204 A29 2.09750 -0.00006 -0.00019 -0.00055 -0.00073 2.09676 A30 2.09328 0.00015 0.00004 0.00104 0.00109 2.09437 A31 2.06773 0.00074 -0.00072 0.00719 0.00642 2.07415 A32 1.78290 -0.00017 -0.00267 -0.00093 -0.00364 1.77926 A33 1.81062 -0.00060 -0.00662 -0.00159 -0.00816 1.80247 A34 1.88912 0.00082 0.01501 0.00587 0.02090 1.91001 D1 -1.33678 0.00029 0.00972 0.00926 0.01899 -1.31779 D2 1.83768 0.00033 0.01822 0.00213 0.02036 1.85805 D3 0.80429 -0.00030 0.00593 0.00409 0.01002 0.81431 D4 -2.30443 -0.00026 0.01443 -0.00303 0.01139 -2.29303 D5 2.78875 -0.00006 0.00973 0.00317 0.01289 2.80163 D6 -0.31997 -0.00002 0.01823 -0.00396 0.01426 -0.30571 D7 -1.12439 -0.00008 -0.00884 0.00822 -0.00061 -1.12500 D8 1.03967 -0.00012 -0.01135 0.00703 -0.00429 1.03538 D9 3.05982 -0.00020 -0.01076 0.00773 -0.00300 3.05682 D10 0.09466 -0.00017 -0.00213 -0.00909 -0.01124 0.08342 D11 -3.08806 -0.00002 0.00289 -0.00812 -0.00525 -3.09331 D12 -3.07971 -0.00021 -0.01059 -0.00201 -0.01260 -3.09231 D13 0.02075 -0.00006 -0.00557 -0.00104 -0.00660 0.01415 D14 -0.03616 0.00002 -0.00247 0.00591 0.00342 -0.03274 D15 3.10473 0.00000 -0.00275 0.00631 0.00354 3.10827 D16 3.13839 0.00007 0.00606 -0.00123 0.00484 -3.13996 D17 -0.00391 0.00004 0.00578 -0.00082 0.00496 0.00105 D18 1.49921 -0.00020 -0.00310 -0.00566 -0.00877 1.49044 D19 -2.76552 0.00019 -0.00315 -0.00145 -0.00458 -2.77010 D20 -0.63844 0.00019 -0.00185 -0.00092 -0.00276 -0.64120 D21 -1.60120 -0.00034 -0.00812 -0.00658 -0.01471 -1.61592 D22 0.41725 0.00005 -0.00817 -0.00237 -0.01053 0.40672 D23 2.54433 0.00005 -0.00687 -0.00184 -0.00870 2.53563 D24 -0.02002 0.00003 0.00160 0.00180 0.00339 -0.01663 D25 3.12907 0.00003 0.00094 0.00341 0.00435 3.13342 D26 3.08119 0.00017 0.00652 0.00270 0.00922 3.09040 D27 -0.05290 0.00017 0.00587 0.00430 0.01017 -0.04273 D28 0.30834 0.00004 0.00005 0.01270 0.01276 0.32110 D29 2.27135 0.00067 0.01315 0.01820 0.03135 2.30270 D30 -1.82994 -0.00038 -0.00046 0.01136 0.01091 -1.81903 D31 0.13307 0.00025 0.01264 0.01686 0.02951 0.16258 D32 2.48077 0.00002 0.00122 0.01511 0.01633 2.49711 D33 -1.83940 0.00065 0.01433 0.02061 0.03492 -1.80447 D34 -0.01390 0.00001 -0.00196 0.00193 -0.00004 -0.01394 D35 3.13355 -0.00001 -0.00159 0.00046 -0.00113 3.13242 D36 3.12699 -0.00002 -0.00224 0.00233 0.00008 3.12707 D37 -0.00875 -0.00003 -0.00187 0.00087 -0.00101 -0.00975 D38 0.00236 0.00003 0.00222 -0.00070 0.00152 0.00388 D39 -3.13978 0.00006 0.00153 0.00284 0.00437 -3.13541 D40 3.13646 0.00002 0.00287 -0.00230 0.00056 3.13703 D41 -0.00568 0.00006 0.00218 0.00124 0.00342 -0.00226 D42 0.01469 -0.00005 -0.00204 -0.00117 -0.00321 0.01148 D43 -3.13275 -0.00003 -0.00240 0.00028 -0.00213 -3.13487 D44 -3.12635 -0.00008 -0.00135 -0.00471 -0.00606 -3.13241 D45 0.00939 -0.00007 -0.00172 -0.00326 -0.00497 0.00442 D46 0.55089 -0.00003 0.00527 -0.01530 -0.01005 0.54084 D47 -1.35282 0.00042 0.00852 -0.01515 -0.00658 -1.35940 Item Value Threshold Converged? Maximum Force 0.002510 0.000450 NO RMS Force 0.000429 0.000300 NO Maximum Displacement 0.053454 0.001800 NO RMS Displacement 0.012396 0.001200 NO Predicted change in Energy=-7.872759D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.261412 1.661273 0.269173 2 6 0 -0.881712 0.693970 0.148890 3 6 0 -0.618894 -0.684729 0.049969 4 6 0 0.763598 -1.213898 0.167405 5 1 0 -2.402265 2.230245 0.169033 6 1 0 0.712232 1.661704 1.280243 7 6 0 -2.202273 1.161892 0.093671 8 6 0 -1.691753 -1.578795 -0.121307 9 1 0 1.012853 -1.365970 1.242097 10 6 0 -3.002729 -1.105573 -0.172378 11 6 0 -3.260911 0.265968 -0.057990 12 1 0 -1.499401 -2.646654 -0.206662 13 1 0 -3.828737 -1.804136 -0.299394 14 1 0 -4.285577 0.631533 -0.091944 15 8 0 1.256988 1.333827 -0.706187 16 1 0 -0.016531 2.700721 -0.000714 17 1 0 0.864449 -2.215583 -0.292289 18 16 0 2.054673 -0.143850 -0.587810 19 8 0 3.077716 -0.063019 0.456863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502290 0.000000 3 C 2.515296 1.407008 0.000000 4 C 2.920472 2.519395 1.484956 0.000000 5 H 2.725607 2.161626 3.419308 4.678121 0.000000 6 H 1.107024 2.181084 2.964999 3.083850 3.355312 7 C 2.519906 1.402099 2.432901 3.800816 1.089520 8 C 3.803337 2.427887 1.407024 2.499051 3.885603 9 H 3.267329 3.004635 2.132570 1.113650 5.074176 10 C 4.301746 2.800051 2.430889 3.783174 3.406582 11 C 3.802720 2.426227 2.809935 4.293889 2.155737 12 H 4.678153 3.415805 2.165710 2.704418 4.973978 13 H 5.390886 3.889274 3.417341 4.653581 4.304705 14 H 4.676097 3.412945 3.898365 5.382104 2.484120 15 O 1.431684 2.390525 2.857494 2.738157 3.867778 16 H 1.109299 2.190427 3.438995 3.995136 2.437599 17 H 3.963446 3.421874 2.158926 1.106735 5.536211 18 S 2.684897 3.141182 2.801298 1.839084 5.106215 19 O 3.307564 4.042889 3.770545 2.600664 5.947445 6 7 8 9 10 6 H 0.000000 7 C 3.186236 0.000000 8 C 4.271337 2.796106 0.000000 9 H 3.042800 4.248059 3.036291 0.000000 10 C 4.854778 2.419279 1.394706 4.265378 0.000000 11 C 4.418690 1.395134 2.422687 4.755892 1.400309 12 H 5.065980 3.884489 1.088397 3.170248 2.153161 13 H 5.926863 3.405468 2.156198 5.099920 1.089226 14 H 5.284150 2.157751 3.407980 5.817477 2.160950 15 O 2.085705 3.554689 4.185753 3.338310 4.937693 16 H 1.803193 2.674766 4.597300 4.375178 4.840943 17 H 4.186811 4.578328 2.639868 1.760173 4.025117 18 S 2.924345 4.504549 4.038862 2.434651 5.164766 19 O 3.041075 5.432366 5.037827 2.564748 6.201184 11 12 13 14 15 11 C 0.000000 12 H 3.407108 0.000000 13 H 2.160100 2.478758 0.000000 14 H 1.088453 4.303771 2.486810 0.000000 15 O 4.687419 4.867384 5.989732 5.620546 0.000000 16 H 4.056761 5.552994 5.908965 4.744957 1.996983 17 H 4.819916 2.404358 4.711192 5.888037 3.594957 18 S 5.357620 4.363570 6.119987 6.406705 1.683402 19 O 6.368006 5.297682 7.162577 7.416311 2.572726 16 17 18 19 16 H 0.000000 17 H 5.003118 0.000000 18 S 3.567373 2.407498 0.000000 19 O 4.173967 3.176998 1.464409 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 0.435109 1.613787 0.334992 2 6 0 -0.771718 0.728823 0.203531 3 6 0 -0.606583 -0.666602 0.131482 4 6 0 0.731465 -1.291232 0.288189 5 1 0 -2.178028 2.370014 0.165970 6 1 0 0.862959 1.598900 1.355886 7 6 0 -2.053748 1.288984 0.111349 8 6 0 -1.736985 -1.484404 -0.050473 9 1 0 0.945992 -1.442732 1.370428 10 6 0 -3.009166 -0.919573 -0.138372 11 6 0 -3.170524 0.468639 -0.050650 12 1 0 -1.620073 -2.564562 -0.115263 13 1 0 -3.880314 -1.559313 -0.273457 14 1 0 -4.165305 0.905918 -0.113325 15 8 0 1.425315 1.199716 -0.612508 16 1 0 0.238442 2.665787 0.043166 17 1 0 0.769934 -2.305116 -0.153877 18 16 0 2.112027 -0.329029 -0.453730 19 8 0 3.115543 -0.304088 0.612490 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4207373 0.6879857 0.5668626 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0911088927 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\xylelene_pm6_nosym.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001712 -0.000255 -0.000824 Ang= -0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.789021115560E-01 A.U. after 16 cycles NFock= 15 Conv=0.55D-08 -V/T= 0.9977 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 -0.000349690 0.000293830 -0.000052279 2 6 -0.000288533 0.000240861 0.000064222 3 6 0.000077667 -0.000635629 -0.000217113 4 6 -0.000554294 -0.000166589 0.000224377 5 1 -0.000081191 0.000002045 -0.000034588 6 1 0.000113000 -0.000087773 0.000123906 7 6 0.000260020 0.000012072 0.000093093 8 6 0.000231426 0.000264629 -0.000083854 9 1 0.000220188 0.000126744 -0.000110395 10 6 -0.000090170 0.000281770 0.000066577 11 6 -0.000088821 -0.000329036 -0.000038503 12 1 -0.000036319 0.000003459 0.000005913 13 1 0.000060451 -0.000041654 -0.000011744 14 1 0.000056373 0.000059125 -0.000044496 15 8 0.001082795 -0.001655039 0.000291691 16 1 0.000127811 -0.000092317 -0.000008919 17 1 0.000068046 0.000070664 0.000145637 18 16 -0.001515659 0.001487941 -0.000982044 19 8 0.000706898 0.000164898 0.000568522 ------------------------------------------------------------------- Cartesian Forces: Max 0.001655039 RMS 0.000461310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001794306 RMS 0.000224975 Search for a local minimum. Step number 9 out of a maximum of 111 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 8 9 DE= -9.56D-05 DEPred=-7.87D-05 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 8.61D-02 DXNew= 3.5743D+00 2.5822D-01 Trust test= 1.21D+00 RLast= 8.61D-02 DXMaxT set to 2.13D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00421 0.00647 0.01388 0.01551 0.01639 Eigenvalues --- 0.02030 0.02036 0.02091 0.02126 0.02133 Eigenvalues --- 0.02171 0.04145 0.05624 0.06243 0.06631 Eigenvalues --- 0.07108 0.09854 0.11278 0.11518 0.11559 Eigenvalues --- 0.11922 0.15997 0.15999 0.16000 0.16012 Eigenvalues --- 0.18307 0.20825 0.21999 0.22414 0.22793 Eigenvalues --- 0.23799 0.24638 0.28810 0.30844 0.30926 Eigenvalues --- 0.31509 0.31809 0.33108 0.34830 0.34861 Eigenvalues --- 0.34955 0.35036 0.37552 0.40168 0.41176 Eigenvalues --- 0.42418 0.44785 0.45865 0.46026 0.46962 Eigenvalues --- 0.58233 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-9.46080747D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.25146 -0.25146 Iteration 1 RMS(Cart)= 0.00839435 RMS(Int)= 0.00004288 Iteration 2 RMS(Cart)= 0.00005012 RMS(Int)= 0.00000911 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000911 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83892 0.00005 -0.00060 0.00098 0.00038 2.83930 R2 2.09197 0.00016 -0.00064 0.00070 0.00006 2.09203 R3 2.70549 0.00015 0.00033 0.00135 0.00169 2.70718 R4 2.09627 -0.00012 -0.00134 0.00005 -0.00129 2.09499 R5 2.65886 0.00022 0.00043 0.00066 0.00109 2.65995 R6 2.64958 -0.00014 -0.00044 -0.00026 -0.00070 2.64888 R7 2.80616 -0.00020 -0.00074 -0.00061 -0.00135 2.80481 R8 2.65889 -0.00031 -0.00017 -0.00090 -0.00107 2.65782 R9 2.10449 -0.00007 -0.00040 -0.00009 -0.00048 2.10401 R10 2.09143 -0.00012 -0.00052 -0.00028 -0.00080 2.09062 R11 3.47536 0.00019 0.00144 0.00125 0.00268 3.47805 R12 2.05890 0.00001 0.00004 0.00002 0.00006 2.05896 R13 2.63642 0.00007 0.00044 0.00011 0.00056 2.63698 R14 2.63561 0.00002 0.00046 -0.00009 0.00037 2.63598 R15 2.05677 -0.00001 0.00003 -0.00005 -0.00003 2.05675 R16 2.64620 -0.00022 -0.00032 -0.00054 -0.00085 2.64535 R17 2.05834 -0.00002 0.00008 -0.00009 -0.00002 2.05832 R18 2.05688 -0.00003 0.00004 -0.00013 -0.00009 2.05679 R19 3.18117 -0.00179 -0.00219 -0.00392 -0.00611 3.17506 R20 2.76733 0.00091 -0.00126 0.00176 0.00050 2.76783 A1 1.96411 0.00003 0.00057 -0.00028 0.00028 1.96440 A2 1.90427 -0.00006 -0.00089 -0.00122 -0.00212 1.90214 A3 1.97491 0.00008 0.00051 0.00136 0.00188 1.97679 A4 1.91678 -0.00005 -0.00157 0.00021 -0.00136 1.91541 A5 1.90062 0.00002 0.00051 0.00040 0.00090 1.90152 A6 1.79548 -0.00002 0.00080 -0.00050 0.00031 1.79579 A7 2.08797 -0.00014 -0.00045 -0.00143 -0.00190 2.08607 A8 2.10011 0.00012 0.00030 0.00130 0.00162 2.10173 A9 2.09460 0.00002 0.00014 0.00008 0.00022 2.09482 A10 2.11475 -0.00012 -0.00023 -0.00142 -0.00167 2.11308 A11 2.08148 -0.00006 -0.00023 -0.00004 -0.00026 2.08122 A12 2.08642 0.00019 0.00051 0.00146 0.00199 2.08841 A13 1.91065 0.00028 0.00160 0.00180 0.00341 1.91406 A14 1.95467 0.00004 0.00078 0.00093 0.00173 1.95640 A15 1.99738 -0.00015 -0.00010 -0.00181 -0.00194 1.99544 A16 1.83055 -0.00004 -0.00032 0.00003 -0.00031 1.83025 A17 1.89506 -0.00014 -0.00204 -0.00095 -0.00298 1.89208 A18 1.86719 0.00001 -0.00006 0.00006 0.00002 1.86721 A19 2.09140 0.00010 0.00013 0.00071 0.00085 2.09225 A20 2.09977 -0.00004 0.00008 -0.00029 -0.00022 2.09955 A21 2.09201 -0.00007 -0.00020 -0.00042 -0.00062 2.09139 A22 2.10085 0.00005 0.00013 -0.00005 0.00007 2.10093 A23 2.09235 0.00001 0.00007 0.00027 0.00035 2.09270 A24 2.08995 -0.00006 -0.00020 -0.00022 -0.00042 2.08953 A25 2.09745 0.00004 -0.00001 0.00026 0.00025 2.09770 A26 2.09380 -0.00010 -0.00019 -0.00062 -0.00081 2.09299 A27 2.09194 0.00005 0.00020 0.00037 0.00056 2.09250 A28 2.09204 -0.00001 -0.00009 0.00007 -0.00002 2.09202 A29 2.09676 -0.00006 -0.00018 -0.00049 -0.00067 2.09609 A30 2.09437 0.00008 0.00027 0.00042 0.00069 2.09506 A31 2.07415 0.00025 0.00161 0.00136 0.00296 2.07711 A32 1.77926 0.00017 -0.00092 -0.00035 -0.00131 1.77795 A33 1.80247 0.00014 -0.00205 -0.00019 -0.00222 1.80024 A34 1.91001 -0.00021 0.00525 -0.00042 0.00484 1.91485 D1 -1.31779 0.00003 0.00478 0.00441 0.00919 -1.30860 D2 1.85805 0.00005 0.00512 0.00600 0.01113 1.86918 D3 0.81431 -0.00005 0.00252 0.00363 0.00615 0.82046 D4 -2.29303 -0.00003 0.00287 0.00522 0.00809 -2.28495 D5 2.80163 -0.00008 0.00324 0.00303 0.00627 2.80790 D6 -0.30571 -0.00006 0.00359 0.00462 0.00821 -0.29751 D7 -1.12500 -0.00008 -0.00015 0.00048 0.00034 -1.12466 D8 1.03538 -0.00011 -0.00108 -0.00054 -0.00161 1.03378 D9 3.05682 -0.00012 -0.00076 -0.00025 -0.00100 3.05582 D10 0.08342 -0.00004 -0.00283 0.00025 -0.00257 0.08085 D11 -3.09331 -0.00001 -0.00132 0.00072 -0.00060 -3.09390 D12 -3.09231 -0.00006 -0.00317 -0.00131 -0.00447 -3.09678 D13 0.01415 -0.00002 -0.00166 -0.00084 -0.00250 0.01165 D14 -0.03274 0.00001 0.00086 0.00019 0.00105 -0.03169 D15 3.10827 -0.00002 0.00089 -0.00165 -0.00076 3.10751 D16 -3.13996 0.00003 0.00122 0.00182 0.00304 -3.13691 D17 0.00105 0.00000 0.00125 -0.00002 0.00123 0.00228 D18 1.49044 -0.00014 -0.00221 -0.00971 -0.01193 1.47852 D19 -2.77010 0.00001 -0.00115 -0.00801 -0.00915 -2.77926 D20 -0.64120 -0.00006 -0.00069 -0.00857 -0.00925 -0.65045 D21 -1.61592 -0.00017 -0.00370 -0.01016 -0.01386 -1.62978 D22 0.40672 -0.00002 -0.00265 -0.00845 -0.01109 0.39563 D23 2.53563 -0.00009 -0.00219 -0.00901 -0.01119 2.52444 D24 -0.01663 0.00002 0.00085 0.00068 0.00153 -0.01510 D25 3.13342 0.00000 0.00109 0.00005 0.00114 3.13456 D26 3.09040 0.00005 0.00232 0.00109 0.00340 3.09381 D27 -0.04273 0.00003 0.00256 0.00046 0.00302 -0.03971 D28 0.32110 0.00020 0.00321 0.01118 0.01438 0.33548 D29 2.30270 0.00008 0.00788 0.01054 0.01842 2.32112 D30 -1.81903 0.00005 0.00274 0.01080 0.01355 -1.80547 D31 0.16258 -0.00007 0.00742 0.01016 0.01758 0.18016 D32 2.49711 0.00016 0.00411 0.01120 0.01530 2.51241 D33 -1.80447 0.00003 0.00878 0.01055 0.01933 -1.78514 D34 -0.01394 0.00002 -0.00001 0.00104 0.00103 -0.01290 D35 3.13242 0.00004 -0.00028 0.00207 0.00179 3.13421 D36 3.12707 -0.00001 0.00002 -0.00080 -0.00077 3.12630 D37 -0.00975 0.00000 -0.00025 0.00023 -0.00002 -0.00977 D38 0.00388 0.00001 0.00038 0.00034 0.00072 0.00460 D39 -3.13541 -0.00002 0.00110 -0.00139 -0.00029 -3.13570 D40 3.13703 0.00002 0.00014 0.00097 0.00111 3.13814 D41 -0.00226 -0.00001 0.00086 -0.00076 0.00010 -0.00216 D42 0.01148 -0.00003 -0.00081 -0.00120 -0.00201 0.00948 D43 -3.13487 -0.00004 -0.00053 -0.00223 -0.00277 -3.13764 D44 -3.13241 0.00000 -0.00152 0.00053 -0.00100 -3.13341 D45 0.00442 -0.00001 -0.00125 -0.00050 -0.00175 0.00266 D46 0.54084 -0.00007 -0.00253 -0.00738 -0.00991 0.53092 D47 -1.35940 -0.00022 -0.00165 -0.00687 -0.00851 -1.36791 Item Value Threshold Converged? Maximum Force 0.001794 0.000450 NO RMS Force 0.000225 0.000300 YES Maximum Displacement 0.044493 0.001800 NO RMS Displacement 0.008401 0.001200 NO Predicted change in Energy=-1.618427D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.260623 1.659926 0.276276 2 6 0 -0.883833 0.694282 0.152861 3 6 0 -0.620137 -0.684847 0.054072 4 6 0 0.762841 -1.210664 0.171832 5 1 0 -2.404838 2.230493 0.164575 6 1 0 0.715247 1.652726 1.285649 7 6 0 -2.203801 1.162094 0.092245 8 6 0 -1.692091 -1.578683 -0.119414 9 1 0 1.020059 -1.351349 1.245934 10 6 0 -3.003119 -1.105505 -0.174705 11 6 0 -3.261881 0.265707 -0.063244 12 1 0 -1.499863 -2.646638 -0.203650 13 1 0 -3.828126 -1.804862 -0.303761 14 1 0 -4.286069 0.631877 -0.103016 15 8 0 1.253209 1.333950 -0.703925 16 1 0 -0.014601 2.701021 0.012822 17 1 0 0.865583 -2.215873 -0.278638 18 16 0 2.048412 -0.142367 -0.598559 19 8 0 3.085521 -0.072360 0.433319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502492 0.000000 3 C 2.514573 1.407584 0.000000 4 C 2.916063 2.518078 1.484244 0.000000 5 H 2.728132 2.161836 3.420025 4.677158 0.000000 6 H 1.107054 2.181485 2.960452 3.072760 3.365345 7 C 2.520931 1.401727 2.433237 3.799643 1.089552 8 C 3.802401 2.427711 1.406459 2.499391 3.885675 9 H 3.253422 3.000703 2.134244 1.113395 5.072360 10 C 4.301512 2.799626 2.430616 3.783332 3.406161 11 C 3.803572 2.426003 2.810005 4.293404 2.155646 12 H 4.677194 3.415895 2.165401 2.706074 4.974030 13 H 5.390646 3.888841 3.416675 4.653626 4.304552 14 H 4.676875 3.412415 3.898397 5.381635 2.483185 15 O 1.432578 2.389603 2.856488 2.735411 3.865150 16 H 1.108618 2.191387 3.439837 3.991364 2.440832 17 H 3.961783 3.422813 2.159190 1.106311 5.537351 18 S 2.685105 3.140490 2.800244 1.840504 5.103359 19 O 3.317458 4.052428 3.775032 2.599799 5.959815 6 7 8 9 10 6 H 0.000000 7 C 3.191516 0.000000 8 C 4.267491 2.796158 0.000000 9 H 3.019760 4.247548 3.044932 0.000000 10 C 4.854556 2.419127 1.394901 4.273712 0.000000 11 C 4.422768 1.395428 2.422636 4.760653 1.399858 12 H 5.060558 3.884523 1.088383 3.182620 2.153070 13 H 5.926497 3.405594 2.155872 5.110002 1.089216 14 H 5.289961 2.157567 3.408162 5.823044 2.160925 15 O 2.085527 3.551667 4.183285 3.326731 4.934302 16 H 1.803244 2.677164 4.598622 4.360366 4.843144 17 H 4.175602 4.579228 2.640656 1.759427 4.026236 18 S 2.924026 4.501127 4.035338 2.433373 5.159966 19 O 3.052964 5.442163 5.039851 2.561697 6.205531 11 12 13 14 15 11 C 0.000000 12 H 3.406784 0.000000 13 H 2.160031 2.477785 0.000000 14 H 1.088405 4.303689 2.487510 0.000000 15 O 4.683764 4.865671 5.986002 5.615834 0.000000 16 H 4.059725 5.554307 5.911529 4.747654 1.997486 17 H 4.820850 2.405518 4.711737 5.888977 3.596160 18 S 5.352784 4.360915 6.114286 6.400834 1.680167 19 O 6.375765 5.297016 7.165428 7.424551 2.574568 16 17 18 19 16 H 0.000000 17 H 5.003551 0.000000 18 S 3.565763 2.408498 0.000000 19 O 4.180816 3.166963 1.464673 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 0.433294 1.613589 0.344329 2 6 0 -0.773693 0.729169 0.208446 3 6 0 -0.606397 -0.666659 0.137954 4 6 0 0.732652 -1.286692 0.297606 5 1 0 -2.181616 2.368934 0.158852 6 1 0 0.862798 1.591986 1.364441 7 6 0 -2.055348 1.287901 0.108362 8 6 0 -1.734827 -1.485458 -0.047355 9 1 0 0.954324 -1.426349 1.379736 10 6 0 -3.007308 -0.921911 -0.141983 11 6 0 -3.170539 0.465893 -0.058579 12 1 0 -1.617035 -2.565634 -0.109967 13 1 0 -3.876696 -1.563409 -0.279958 14 1 0 -4.164941 0.902730 -0.129027 15 8 0 1.422620 1.201199 -0.606171 16 1 0 0.238871 2.666745 0.057805 17 1 0 0.774131 -2.304385 -0.134254 18 16 0 2.108316 -0.325519 -0.458137 19 8 0 3.123642 -0.310863 0.597405 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4226892 0.6879524 0.5668947 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1019403359 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\xylelene_pm6_nosym.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000332 -0.000207 -0.000304 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.789259191428E-01 A.U. after 16 cycles NFock= 15 Conv=0.34D-08 -V/T= 0.9977 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 -0.000169944 -0.000215091 -0.000103688 2 6 -0.000064475 0.000278577 0.000049558 3 6 -0.000005553 -0.000213480 -0.000137847 4 6 0.000024526 -0.000056886 0.000171880 5 1 -0.000017079 -0.000012867 0.000036016 6 1 0.000010401 -0.000022247 0.000117050 7 6 0.000225333 0.000060179 0.000003101 8 6 0.000131576 0.000056428 -0.000099934 9 1 0.000003902 0.000053235 0.000015571 10 6 -0.000120098 0.000074271 -0.000007105 11 6 -0.000072821 -0.000101987 -0.000004033 12 1 -0.000008738 -0.000022457 0.000006354 13 1 0.000005249 -0.000024029 -0.000004603 14 1 0.000007765 0.000022022 0.000003170 15 8 0.000634572 -0.000612276 0.000345630 16 1 0.000010391 0.000067651 -0.000071702 17 1 0.000015082 -0.000067263 0.000084368 18 16 -0.001096192 0.000428828 -0.000768696 19 8 0.000486102 0.000307391 0.000364912 ------------------------------------------------------------------- Cartesian Forces: Max 0.001096192 RMS 0.000257135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000885824 RMS 0.000135038 Search for a local minimum. Step number 10 out of a maximum of 111 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 8 9 10 DE= -2.38D-05 DEPred=-1.62D-05 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 5.69D-02 DXNew= 3.5743D+00 1.7059D-01 Trust test= 1.47D+00 RLast= 5.69D-02 DXMaxT set to 2.13D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00292 0.00492 0.01424 0.01554 0.01650 Eigenvalues --- 0.02030 0.02045 0.02109 0.02126 0.02140 Eigenvalues --- 0.02173 0.04140 0.05885 0.06582 0.06871 Eigenvalues --- 0.07115 0.10442 0.11325 0.11419 0.11887 Eigenvalues --- 0.12437 0.15947 0.16000 0.16000 0.16006 Eigenvalues --- 0.18299 0.20596 0.22000 0.22314 0.22881 Eigenvalues --- 0.23733 0.24625 0.29288 0.30801 0.31096 Eigenvalues --- 0.31638 0.31806 0.33383 0.34831 0.34865 Eigenvalues --- 0.34957 0.35040 0.36445 0.37853 0.40890 Eigenvalues --- 0.41851 0.44077 0.45181 0.45942 0.47098 Eigenvalues --- 0.55945 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-4.50372411D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.13271 -1.27502 0.14231 Iteration 1 RMS(Cart)= 0.01256819 RMS(Int)= 0.00009977 Iteration 2 RMS(Cart)= 0.00011926 RMS(Int)= 0.00002538 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002538 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83930 -0.00016 0.00077 -0.00169 -0.00090 2.83840 R2 2.09203 0.00011 0.00043 -0.00036 0.00007 2.09210 R3 2.70718 -0.00003 0.00173 -0.00039 0.00136 2.70854 R4 2.09499 0.00008 -0.00070 -0.00020 -0.00089 2.09409 R5 2.65995 0.00015 0.00099 0.00024 0.00122 2.66117 R6 2.64888 -0.00014 -0.00055 -0.00072 -0.00127 2.64761 R7 2.80481 0.00004 -0.00111 -0.00005 -0.00117 2.80364 R8 2.65782 -0.00005 -0.00112 0.00026 -0.00086 2.65696 R9 2.10401 0.00001 -0.00032 -0.00020 -0.00052 2.10349 R10 2.09062 0.00003 -0.00061 -0.00001 -0.00062 2.09000 R11 3.47805 0.00009 0.00222 0.00023 0.00243 3.48048 R12 2.05896 -0.00001 0.00005 -0.00006 -0.00001 2.05894 R13 2.63698 0.00010 0.00038 0.00058 0.00096 2.63794 R14 2.63598 0.00012 0.00016 0.00077 0.00093 2.63691 R15 2.05675 0.00002 -0.00004 0.00015 0.00010 2.05685 R16 2.64535 -0.00001 -0.00079 0.00024 -0.00054 2.64481 R17 2.05832 0.00001 -0.00006 0.00016 0.00010 2.05842 R18 2.05679 0.00000 -0.00012 0.00010 -0.00002 2.05676 R19 3.17506 -0.00089 -0.00568 -0.00137 -0.00705 3.16801 R20 2.76783 0.00062 0.00128 -0.00029 0.00099 2.76882 A1 1.96440 0.00000 0.00000 0.00002 0.00001 1.96440 A2 1.90214 -0.00004 -0.00190 -0.00022 -0.00216 1.89998 A3 1.97679 0.00000 0.00184 -0.00024 0.00161 1.97840 A4 1.91541 0.00006 -0.00065 -0.00017 -0.00081 1.91460 A5 1.90152 0.00002 0.00073 0.00054 0.00127 1.90279 A6 1.79579 -0.00004 -0.00011 0.00008 -0.00002 1.79577 A7 2.08607 -0.00002 -0.00190 -0.00051 -0.00246 2.08360 A8 2.10173 -0.00001 0.00166 0.00022 0.00193 2.10366 A9 2.09482 0.00004 0.00017 0.00032 0.00050 2.09532 A10 2.11308 -0.00009 -0.00177 -0.00130 -0.00314 2.10994 A11 2.08122 -0.00003 -0.00017 0.00003 -0.00012 2.08110 A12 2.08841 0.00012 0.00197 0.00128 0.00331 2.09172 A13 1.91406 0.00007 0.00295 0.00015 0.00312 1.91718 A14 1.95640 0.00005 0.00151 0.00081 0.00235 1.95875 A15 1.99544 -0.00021 -0.00214 -0.00243 -0.00468 1.99076 A16 1.83025 -0.00004 -0.00017 -0.00007 -0.00025 1.82999 A17 1.89208 0.00009 -0.00223 0.00088 -0.00132 1.89075 A18 1.86721 0.00005 0.00005 0.00088 0.00099 1.86819 A19 2.09225 0.00002 0.00088 -0.00011 0.00078 2.09302 A20 2.09955 0.00000 -0.00030 -0.00010 -0.00040 2.09914 A21 2.09139 -0.00001 -0.00059 0.00021 -0.00037 2.09102 A22 2.10093 0.00000 0.00001 -0.00024 -0.00024 2.10068 A23 2.09270 0.00001 0.00035 0.00014 0.00050 2.09319 A24 2.08953 -0.00001 -0.00036 0.00009 -0.00026 2.08927 A25 2.09770 -0.00001 0.00028 -0.00012 0.00017 2.09786 A26 2.09299 -0.00002 -0.00081 0.00007 -0.00074 2.09225 A27 2.09250 0.00003 0.00053 0.00005 0.00057 2.09307 A28 2.09202 0.00000 0.00002 0.00008 0.00011 2.09212 A29 2.09609 -0.00003 -0.00066 -0.00009 -0.00075 2.09535 A30 2.09506 0.00002 0.00063 0.00001 0.00064 2.09570 A31 2.07711 0.00010 0.00243 0.00125 0.00362 2.08073 A32 1.77795 0.00016 -0.00096 0.00007 -0.00103 1.77692 A33 1.80024 0.00023 -0.00136 0.00082 -0.00052 1.79972 A34 1.91485 -0.00035 0.00251 -0.00159 0.00094 1.91580 D1 -1.30860 -0.00001 0.00771 0.00330 0.01102 -1.29758 D2 1.86918 -0.00001 0.00971 0.00238 0.01210 1.88128 D3 0.82046 0.00004 0.00554 0.00294 0.00847 0.82893 D4 -2.28495 0.00003 0.00754 0.00202 0.00956 -2.27539 D5 2.80790 -0.00003 0.00526 0.00276 0.00802 2.81592 D6 -0.29751 -0.00004 0.00727 0.00183 0.00910 -0.28841 D7 -1.12466 -0.00006 0.00047 0.00270 0.00321 -1.12145 D8 1.03378 -0.00005 -0.00121 0.00247 0.00127 1.03504 D9 3.05582 -0.00002 -0.00070 0.00305 0.00236 3.05818 D10 0.08085 0.00001 -0.00131 0.00048 -0.00082 0.08003 D11 -3.09390 0.00001 0.00007 0.00064 0.00072 -3.09318 D12 -3.09678 0.00002 -0.00328 0.00141 -0.00187 -3.09865 D13 0.01165 0.00002 -0.00189 0.00156 -0.00032 0.01132 D14 -0.03169 -0.00002 0.00070 -0.00199 -0.00130 -0.03299 D15 3.10751 -0.00001 -0.00136 0.00039 -0.00099 3.10652 D16 -3.13691 -0.00003 0.00276 -0.00290 -0.00015 -3.13706 D17 0.00228 -0.00001 0.00069 -0.00052 0.00016 0.00245 D18 1.47852 -0.00008 -0.01226 -0.00861 -0.02088 1.45764 D19 -2.77926 -0.00005 -0.00972 -0.00813 -0.01782 -2.79707 D20 -0.65045 -0.00010 -0.01009 -0.00817 -0.01822 -0.66867 D21 -1.62978 -0.00007 -0.01361 -0.00874 -0.02236 -1.65214 D22 0.39563 -0.00005 -0.01107 -0.00826 -0.01930 0.37633 D23 2.52444 -0.00009 -0.01143 -0.00830 -0.01970 2.50474 D24 -0.01510 -0.00001 0.00125 -0.00109 0.00015 -0.01495 D25 3.13456 0.00000 0.00068 0.00040 0.00107 3.13564 D26 3.09381 -0.00001 0.00254 -0.00099 0.00155 3.09536 D27 -0.03971 -0.00001 0.00197 0.00050 0.00247 -0.03724 D28 0.33548 0.00018 0.01448 0.01141 0.02589 0.36137 D29 2.32112 -0.00007 0.01640 0.00999 0.02637 2.34749 D30 -1.80547 0.00017 0.01380 0.01222 0.02604 -1.77944 D31 0.18016 -0.00008 0.01572 0.01080 0.02653 0.20669 D32 2.51241 0.00014 0.01501 0.01146 0.02647 2.53888 D33 -1.78514 -0.00010 0.01693 0.01004 0.02696 -1.75818 D34 -0.01290 0.00000 0.00118 -0.00099 0.00018 -0.01272 D35 3.13421 0.00000 0.00219 -0.00185 0.00034 3.13455 D36 3.12630 0.00001 -0.00089 0.00139 0.00049 3.12679 D37 -0.00977 0.00001 0.00012 0.00053 0.00065 -0.00912 D38 0.00460 -0.00001 0.00060 -0.00041 0.00019 0.00479 D39 -3.13570 0.00000 -0.00095 0.00202 0.00107 -3.13463 D40 3.13814 -0.00001 0.00118 -0.00190 -0.00072 3.13742 D41 -0.00216 -0.00001 -0.00037 0.00053 0.00016 -0.00200 D42 0.00948 0.00001 -0.00182 0.00146 -0.00035 0.00912 D43 -3.13764 0.00001 -0.00283 0.00231 -0.00052 -3.13816 D44 -3.13341 0.00000 -0.00027 -0.00097 -0.00123 -3.13464 D45 0.00266 0.00000 -0.00128 -0.00012 -0.00140 0.00126 D46 0.53092 -0.00009 -0.00980 -0.00923 -0.01905 0.51187 D47 -1.36791 -0.00030 -0.00871 -0.00963 -0.01833 -1.38624 Item Value Threshold Converged? Maximum Force 0.000886 0.000450 NO RMS Force 0.000135 0.000300 YES Maximum Displacement 0.070464 0.001800 NO RMS Displacement 0.012589 0.001200 NO Predicted change in Energy=-1.369907D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.259794 1.656808 0.285292 2 6 0 -0.886063 0.694163 0.157330 3 6 0 -0.621646 -0.685497 0.058693 4 6 0 0.762124 -1.206482 0.180730 5 1 0 -2.406702 2.230576 0.163315 6 1 0 0.718074 1.639857 1.292933 7 6 0 -2.204918 1.162324 0.091010 8 6 0 -1.692488 -1.578921 -0.120014 9 1 0 1.027183 -1.326973 1.255094 10 6 0 -3.003601 -1.105203 -0.180825 11 6 0 -3.262657 0.265710 -0.069951 12 1 0 -1.500502 -2.647057 -0.203222 13 1 0 -3.827806 -1.805010 -0.312962 14 1 0 -4.286347 0.632696 -0.114445 15 8 0 1.248652 1.333774 -0.700685 16 1 0 -0.012405 2.700180 0.029814 17 1 0 0.867874 -2.218549 -0.252556 18 16 0 2.037912 -0.142759 -0.614912 19 8 0 3.096660 -0.080709 0.396031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502014 0.000000 3 C 2.512901 1.408229 0.000000 4 C 2.908900 2.515854 1.483623 0.000000 5 H 2.730254 2.161699 3.420651 4.674948 0.000000 6 H 1.107091 2.181098 2.953891 3.056238 3.374790 7 C 2.521322 1.401053 2.433565 3.797714 1.089545 8 C 3.800739 2.427787 1.406003 2.500855 3.886212 9 H 3.229915 2.991753 2.135768 1.113119 5.063566 10 C 4.300664 2.799292 2.430480 3.784398 3.406192 11 C 3.803815 2.425577 2.810033 4.292908 2.155869 12 H 4.675525 3.416326 2.165342 2.709641 4.974620 13 H 5.389857 3.888559 3.416270 4.655043 4.304920 14 H 4.677177 3.411681 3.898416 5.381149 2.482628 15 O 1.433298 2.387950 2.855192 2.732490 3.861653 16 H 1.108146 2.191722 3.440177 3.985559 2.443564 17 H 3.959473 3.424645 2.160044 1.105983 5.539902 18 S 2.685240 3.137902 2.796704 1.841789 5.098328 19 O 3.328519 4.064418 3.782243 2.600726 5.973541 6 7 8 9 10 6 H 0.000000 7 C 3.196332 0.000000 8 C 4.262366 2.796702 0.000000 9 H 2.983129 4.242425 3.057942 0.000000 10 C 4.853678 2.419394 1.395395 4.284655 0.000000 11 C 4.426280 1.395935 2.422933 4.763939 1.399574 12 H 5.053533 3.885120 1.088437 3.202890 2.153397 13 H 5.925457 3.406175 2.155906 5.124279 1.089268 14 H 5.295217 2.157560 3.408722 5.826623 2.161049 15 O 2.085597 3.547298 4.179865 3.309637 4.929556 16 H 1.803706 2.678779 4.599547 4.335898 4.844849 17 H 4.159119 4.581527 2.642375 1.758777 4.029021 18 S 2.925674 4.494794 4.027824 2.433282 5.150882 19 O 3.069602 5.453889 5.044490 2.563961 6.212531 11 12 13 14 15 11 C 0.000000 12 H 3.406929 0.000000 13 H 2.160170 2.477383 0.000000 14 H 1.088393 4.304136 2.488389 0.000000 15 O 4.678728 4.863366 5.981030 5.609938 0.000000 16 H 4.062109 5.555329 5.913672 4.749935 1.997739 17 H 4.823503 2.407335 4.714242 5.891915 3.600668 18 S 5.344143 4.354466 6.104171 6.391248 1.676436 19 O 6.385770 5.298976 7.171061 7.434939 2.572680 16 17 18 19 16 H 0.000000 17 H 5.004849 0.000000 18 S 3.563955 2.410227 0.000000 19 O 4.187332 3.155710 1.465197 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 0.431191 1.612558 0.355845 2 6 0 -0.775637 0.729628 0.214252 3 6 0 -0.606079 -0.666751 0.147297 4 6 0 0.734220 -1.280237 0.315735 5 1 0 -2.184566 2.367917 0.152041 6 1 0 0.861232 1.583532 1.375586 7 6 0 -2.056327 1.287004 0.104186 8 6 0 -1.731953 -1.486855 -0.044229 9 1 0 0.962618 -1.397784 1.398810 10 6 0 -3.004676 -0.924367 -0.148679 11 6 0 -3.169812 0.463156 -0.069194 12 1 0 -1.613199 -2.567183 -0.103247 13 1 0 -3.872228 -1.567603 -0.290470 14 1 0 -4.163805 0.899517 -0.147712 15 8 0 1.419888 1.202251 -0.597291 16 1 0 0.239375 2.667127 0.074637 17 1 0 0.779863 -2.305508 -0.096494 18 16 0 2.101323 -0.323640 -0.464098 19 8 0 3.135610 -0.315577 0.573683 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4257776 0.6881428 0.5671427 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1328755825 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\xylelene_pm6_nosym.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000017 -0.000306 -0.000325 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.789461210478E-01 A.U. after 16 cycles NFock= 15 Conv=0.56D-08 -V/T= 0.9977 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 0.000185136 -0.000323823 -0.000082939 2 6 -0.000022188 -0.000008663 0.000064106 3 6 -0.000237765 -0.000032697 -0.000116714 4 6 0.000427826 0.000018592 0.000070198 5 1 0.000007679 -0.000008455 0.000020239 6 1 -0.000017045 0.000080715 0.000089644 7 6 -0.000155938 -0.000011360 -0.000007232 8 6 -0.000000942 0.000032639 -0.000035891 9 1 -0.000137083 -0.000016855 0.000084209 10 6 0.000040876 -0.000014909 0.000054336 11 6 0.000053103 0.000018693 -0.000004667 12 1 0.000009398 0.000021420 -0.000023514 13 1 0.000002190 0.000028877 -0.000041363 14 1 -0.000009746 -0.000023077 0.000012194 15 8 0.000000240 0.000666418 0.000185153 16 1 -0.000046748 0.000203732 -0.000080537 17 1 -0.000026630 -0.000116915 0.000056733 18 16 -0.000175817 -0.000707471 -0.000284801 19 8 0.000103454 0.000193139 0.000040848 ------------------------------------------------------------------- Cartesian Forces: Max 0.000707471 RMS 0.000172671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000449879 RMS 0.000084337 Search for a local minimum. Step number 11 out of a maximum of 111 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 8 9 10 11 DE= -2.02D-05 DEPred=-1.37D-05 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 8.95D-02 DXNew= 3.5743D+00 2.6842D-01 Trust test= 1.47D+00 RLast= 8.95D-02 DXMaxT set to 2.13D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00190 0.00469 0.01415 0.01553 0.01631 Eigenvalues --- 0.02035 0.02047 0.02105 0.02131 0.02139 Eigenvalues --- 0.02179 0.04097 0.05658 0.06216 0.06632 Eigenvalues --- 0.07151 0.10760 0.11101 0.11405 0.11753 Eigenvalues --- 0.12203 0.15999 0.16000 0.16004 0.16042 Eigenvalues --- 0.18249 0.21116 0.22000 0.22181 0.22771 Eigenvalues --- 0.23683 0.24661 0.29116 0.30775 0.30975 Eigenvalues --- 0.31592 0.32087 0.32968 0.34832 0.34865 Eigenvalues --- 0.34960 0.35038 0.37891 0.39220 0.41010 Eigenvalues --- 0.42592 0.44696 0.45951 0.47046 0.48848 Eigenvalues --- 0.55738 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-1.97043283D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.56142 -0.59447 -0.10877 0.14181 Iteration 1 RMS(Cart)= 0.00904168 RMS(Int)= 0.00005641 Iteration 2 RMS(Cart)= 0.00006636 RMS(Int)= 0.00001804 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001804 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83840 0.00016 -0.00018 0.00050 0.00033 2.83873 R2 2.09210 0.00007 0.00040 -0.00020 0.00020 2.09230 R3 2.70854 -0.00006 0.00052 -0.00023 0.00031 2.70885 R4 2.09409 0.00022 0.00030 0.00000 0.00029 2.09439 R5 2.66117 0.00011 0.00041 0.00020 0.00061 2.66177 R6 2.64761 0.00010 -0.00044 0.00020 -0.00024 2.64736 R7 2.80364 0.00022 -0.00020 0.00003 -0.00018 2.80346 R8 2.65696 -0.00006 -0.00035 -0.00036 -0.00072 2.65624 R9 2.10349 0.00005 -0.00005 -0.00018 -0.00024 2.10325 R10 2.09000 0.00008 -0.00003 -0.00010 -0.00013 2.08988 R11 3.48048 -0.00001 0.00046 -0.00016 0.00029 3.48076 R12 2.05894 -0.00001 -0.00003 0.00001 -0.00003 2.05891 R13 2.63794 -0.00005 0.00027 0.00004 0.00032 2.63825 R14 2.63691 -0.00005 0.00025 -0.00001 0.00024 2.63716 R15 2.05685 -0.00002 0.00004 -0.00009 -0.00004 2.05681 R16 2.64481 -0.00003 -0.00010 -0.00027 -0.00036 2.64445 R17 2.05842 -0.00002 0.00001 -0.00004 -0.00003 2.05839 R18 2.05676 0.00000 -0.00003 0.00002 -0.00001 2.05675 R19 3.16801 0.00045 -0.00252 0.00063 -0.00188 3.16612 R20 2.76882 0.00011 0.00125 -0.00069 0.00056 2.76938 A1 1.96440 0.00000 -0.00033 0.00064 0.00032 1.96472 A2 1.89998 -0.00003 -0.00064 0.00047 -0.00018 1.89980 A3 1.97840 0.00002 0.00056 -0.00012 0.00045 1.97885 A4 1.91460 0.00009 0.00048 -0.00055 -0.00007 1.91453 A5 1.90279 -0.00003 0.00040 -0.00018 0.00021 1.90301 A6 1.79577 -0.00005 -0.00047 -0.00038 -0.00084 1.79493 A7 2.08360 0.00003 -0.00107 -0.00019 -0.00128 2.08232 A8 2.10366 0.00003 0.00086 0.00039 0.00127 2.10493 A9 2.09532 -0.00005 0.00019 -0.00022 -0.00003 2.09530 A10 2.10994 0.00002 -0.00158 -0.00067 -0.00229 2.10765 A11 2.08110 0.00001 0.00007 0.00016 0.00024 2.08134 A12 2.09172 -0.00003 0.00151 0.00051 0.00206 2.09377 A13 1.91718 -0.00009 0.00074 -0.00001 0.00075 1.91793 A14 1.95875 0.00001 0.00082 0.00051 0.00135 1.96010 A15 1.99076 -0.00012 -0.00250 -0.00144 -0.00402 1.98673 A16 1.82999 -0.00003 0.00005 -0.00032 -0.00028 1.82971 A17 1.89075 0.00019 0.00050 0.00072 0.00123 1.89199 A18 1.86819 0.00005 0.00059 0.00065 0.00128 1.86947 A19 2.09302 0.00000 0.00034 0.00005 0.00039 2.09342 A20 2.09914 -0.00001 -0.00026 -0.00002 -0.00029 2.09886 A21 2.09102 0.00001 -0.00007 -0.00004 -0.00011 2.09091 A22 2.10068 0.00001 -0.00021 -0.00003 -0.00025 2.10044 A23 2.09319 -0.00002 0.00023 -0.00003 0.00021 2.09340 A24 2.08927 0.00000 -0.00002 0.00006 0.00004 2.08931 A25 2.09786 0.00002 0.00009 0.00007 0.00016 2.09802 A26 2.09225 0.00001 -0.00028 0.00005 -0.00023 2.09201 A27 2.09307 -0.00003 0.00019 -0.00012 0.00007 2.09315 A28 2.09212 0.00002 0.00011 0.00004 0.00015 2.09227 A29 2.09535 0.00002 -0.00029 0.00008 -0.00021 2.09513 A30 2.09570 -0.00003 0.00018 -0.00012 0.00006 2.09576 A31 2.08073 -0.00008 0.00102 0.00126 0.00224 2.08297 A32 1.77692 0.00009 -0.00002 0.00025 0.00012 1.77704 A33 1.79972 0.00014 0.00094 -0.00009 0.00085 1.80057 A34 1.91580 -0.00023 -0.00259 0.00035 -0.00222 1.91357 D1 -1.29758 -0.00003 0.00319 0.00036 0.00355 -1.29404 D2 1.88128 -0.00003 0.00354 0.00097 0.00451 1.88579 D3 0.82893 0.00007 0.00313 0.00042 0.00354 0.83247 D4 -2.27539 0.00007 0.00348 0.00103 0.00450 -2.27089 D5 2.81592 -0.00001 0.00247 0.00019 0.00265 2.81857 D6 -0.28841 0.00000 0.00282 0.00079 0.00361 -0.28479 D7 -1.12145 0.00004 0.00187 0.00436 0.00625 -1.11520 D8 1.03504 0.00008 0.00137 0.00511 0.00648 1.04153 D9 3.05818 0.00006 0.00179 0.00448 0.00627 3.06445 D10 0.08003 0.00005 0.00122 0.00097 0.00219 0.08222 D11 -3.09318 0.00003 0.00117 0.00117 0.00235 -3.09083 D12 -3.09865 0.00006 0.00089 0.00038 0.00126 -3.09739 D13 0.01132 0.00003 0.00084 0.00058 0.00142 0.01275 D14 -0.03299 -0.00002 -0.00125 -0.00043 -0.00168 -0.03467 D15 3.10652 -0.00002 -0.00103 -0.00126 -0.00229 3.10423 D16 -3.13706 -0.00002 -0.00087 0.00018 -0.00069 -3.13775 D17 0.00245 -0.00002 -0.00065 -0.00064 -0.00130 0.00115 D18 1.45764 0.00000 -0.01008 -0.00582 -0.01590 1.44174 D19 -2.79707 -0.00009 -0.00905 -0.00591 -0.01495 -2.81202 D20 -0.66867 -0.00010 -0.00953 -0.00574 -0.01525 -0.68391 D21 -1.65214 0.00003 -0.01001 -0.00602 -0.01603 -1.66817 D22 0.37633 -0.00006 -0.00898 -0.00611 -0.01508 0.36125 D23 2.50474 -0.00007 -0.00946 -0.00594 -0.01538 2.48936 D24 -0.01495 -0.00002 -0.00045 -0.00017 -0.00062 -0.01556 D25 3.13564 -0.00002 -0.00005 -0.00101 -0.00106 3.13457 D26 3.09536 -0.00004 -0.00055 0.00001 -0.00053 3.09483 D27 -0.03724 -0.00004 -0.00015 -0.00083 -0.00098 -0.03822 D28 0.36137 0.00010 0.01225 0.00846 0.02071 0.38208 D29 2.34749 -0.00007 0.00975 0.00890 0.01864 2.36613 D30 -1.77944 0.00015 0.01262 0.00892 0.02156 -1.75787 D31 0.20669 -0.00002 0.01013 0.00935 0.01949 0.22617 D32 2.53888 0.00007 0.01204 0.00863 0.02068 2.55956 D33 -1.75818 -0.00010 0.00954 0.00907 0.01860 -1.73958 D34 -0.01272 0.00000 0.00007 0.00028 0.00035 -0.01237 D35 3.13455 0.00000 0.00029 0.00043 0.00072 3.13527 D36 3.12679 0.00000 0.00029 -0.00054 -0.00026 3.12653 D37 -0.00912 0.00000 0.00051 -0.00040 0.00011 -0.00901 D38 0.00479 -0.00001 -0.00013 -0.00019 -0.00032 0.00447 D39 -3.13463 -0.00002 -0.00001 -0.00094 -0.00095 -3.13558 D40 3.13742 0.00000 -0.00052 0.00064 0.00012 3.13754 D41 -0.00200 -0.00001 -0.00040 -0.00011 -0.00051 -0.00251 D42 0.00912 0.00002 0.00032 0.00014 0.00046 0.00958 D43 -3.13816 0.00001 0.00010 -0.00001 0.00009 -3.13806 D44 -3.13464 0.00003 0.00020 0.00089 0.00109 -3.13356 D45 0.00126 0.00002 -0.00002 0.00074 0.00072 0.00198 D46 0.51187 -0.00007 -0.00894 -0.00798 -0.01694 0.49493 D47 -1.38624 -0.00019 -0.00908 -0.00811 -0.01718 -1.40342 Item Value Threshold Converged? Maximum Force 0.000450 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.052164 0.001800 NO RMS Displacement 0.009054 0.001200 NO Predicted change in Energy=-5.861326D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.259809 1.655152 0.290575 2 6 0 -0.887270 0.693933 0.160787 3 6 0 -0.622672 -0.685982 0.061626 4 6 0 0.761669 -1.204097 0.188141 5 1 0 -2.408212 2.230208 0.165409 6 1 0 0.719584 1.634632 1.297584 7 6 0 -2.205848 1.162147 0.092112 8 6 0 -1.692528 -1.579062 -0.121642 9 1 0 1.029759 -1.309468 1.263213 10 6 0 -3.003529 -1.105090 -0.185757 11 6 0 -3.263023 0.265414 -0.073280 12 1 0 -1.500305 -2.647022 -0.206267 13 1 0 -3.827138 -1.804723 -0.322349 14 1 0 -4.286577 0.632443 -0.120283 15 8 0 1.247111 1.334229 -0.697884 16 1 0 -0.011041 2.699773 0.038111 17 1 0 0.868999 -2.221658 -0.231499 18 16 0 2.029909 -0.145367 -0.626355 19 8 0 3.104442 -0.086536 0.368427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502191 0.000000 3 C 2.512390 1.408549 0.000000 4 C 2.904766 2.514412 1.483526 0.000000 5 H 2.732159 2.161811 3.420977 4.673662 0.000000 6 H 1.107196 2.181559 2.952032 3.048117 3.379295 7 C 2.522282 1.400924 2.433712 3.796642 1.089531 8 C 3.800222 2.427903 1.405621 2.501929 3.886533 9 H 3.213693 2.983951 2.136136 1.112994 5.055109 10 C 4.300605 2.799130 2.430088 3.785012 3.406161 11 C 3.804486 2.425411 2.809770 4.292546 2.155943 12 H 4.674778 3.416507 2.165105 2.711847 4.974918 13 H 5.389763 3.888383 3.415789 4.656017 4.304872 14 H 4.678072 3.411461 3.898145 5.380780 2.482484 15 O 1.433460 2.388070 2.855556 2.731995 3.861274 16 H 1.108301 2.192310 3.440637 3.982436 2.446043 17 H 3.958955 3.426228 2.160858 1.105914 5.542270 18 S 2.686240 3.135914 2.793165 1.841941 5.095799 19 O 3.336387 4.072593 3.787459 2.601928 5.983132 6 7 8 9 10 6 H 0.000000 7 C 3.199149 0.000000 8 C 4.261492 2.797037 0.000000 9 H 2.960594 4.236687 3.066163 0.000000 10 C 4.854683 2.419478 1.395523 4.290536 0.000000 11 C 4.428903 1.396104 2.422991 4.763869 1.399381 12 H 5.051933 3.885433 1.088416 3.217086 2.153522 13 H 5.926721 3.406270 2.155867 5.133102 1.089254 14 H 5.298714 2.157575 3.408790 5.826535 2.160907 15 O 2.085766 3.546354 4.178612 3.298831 4.927524 16 H 1.804054 2.680371 4.600147 4.319509 4.845832 17 H 4.151071 4.583617 2.643183 1.758436 4.030544 18 S 2.930340 4.490816 4.020790 2.434317 5.143024 19 O 3.084364 5.462118 5.047645 2.569147 6.217064 11 12 13 14 15 11 C 0.000000 12 H 3.406925 0.000000 13 H 2.160029 2.477316 0.000000 14 H 1.088385 4.304137 2.488312 0.000000 15 O 4.676944 4.862133 5.978465 5.607836 0.000000 16 H 4.063730 5.555703 5.914644 4.751752 1.997334 17 H 4.825367 2.407316 4.715484 5.893914 3.606219 18 S 5.337580 4.347087 6.095152 6.384285 1.675439 19 O 6.392463 5.300005 7.174687 7.441971 2.570072 16 17 18 19 16 H 0.000000 17 H 5.006760 0.000000 18 S 3.563961 2.411350 0.000000 19 O 4.192715 3.148946 1.465494 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 0.429992 1.613002 0.362008 2 6 0 -0.776901 0.730236 0.218083 3 6 0 -0.605875 -0.666412 0.153793 4 6 0 0.735266 -1.275505 0.330425 5 1 0 -2.187355 2.367064 0.148518 6 1 0 0.859411 1.582747 1.382089 7 6 0 -2.057504 1.286293 0.102138 8 6 0 -1.729570 -1.487675 -0.042690 9 1 0 0.965789 -1.375756 1.414659 10 6 0 -3.002345 -0.926297 -0.153973 11 6 0 -3.169299 0.460902 -0.076041 12 1 0 -1.609514 -2.567893 -0.100685 13 1 0 -3.868363 -1.570514 -0.300502 14 1 0 -4.163300 0.896248 -0.159812 15 8 0 1.419472 1.203733 -0.591005 16 1 0 0.239168 2.668049 0.081308 17 1 0 0.783356 -2.306873 -0.065826 18 16 0 2.095668 -0.324229 -0.467776 19 8 0 3.143969 -0.317816 0.556283 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4267136 0.6883364 0.5672947 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1360067591 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\xylelene_pm6_nosym.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000265 -0.000194 -0.000210 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.789564865213E-01 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 0.9977 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 0.000163959 -0.000309676 -0.000076281 2 6 0.000041827 0.000023979 0.000068160 3 6 -0.000153212 0.000140480 -0.000023056 4 6 0.000358657 0.000058381 -0.000002366 5 1 0.000030198 -0.000007450 0.000023918 6 1 -0.000052248 0.000061401 -0.000005753 7 6 -0.000084359 -0.000029195 -0.000057647 8 6 -0.000041361 -0.000058408 -0.000052797 9 1 -0.000108232 -0.000029973 0.000067636 10 6 0.000032571 -0.000090938 0.000002577 11 6 0.000060515 0.000112548 0.000015205 12 1 0.000009637 0.000003659 -0.000004536 13 1 -0.000017869 0.000017205 -0.000014063 14 1 -0.000024031 -0.000020654 0.000024763 15 8 -0.000417162 0.001043391 0.000080252 16 1 -0.000077968 0.000122412 -0.000024525 17 1 -0.000022676 -0.000078166 0.000054367 18 16 0.000420697 -0.000968751 0.000068417 19 8 -0.000118943 0.000009756 -0.000144273 ------------------------------------------------------------------- Cartesian Forces: Max 0.001043391 RMS 0.000223208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000970174 RMS 0.000108843 Search for a local minimum. Step number 12 out of a maximum of 111 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 8 9 10 11 12 DE= -1.04D-05 DEPred=-5.86D-06 R= 1.77D+00 TightC=F SS= 1.41D+00 RLast= 6.85D-02 DXNew= 3.5743D+00 2.0558D-01 Trust test= 1.77D+00 RLast= 6.85D-02 DXMaxT set to 2.13D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00122 0.00458 0.01336 0.01564 0.01612 Eigenvalues --- 0.02031 0.02037 0.02107 0.02126 0.02141 Eigenvalues --- 0.02191 0.04021 0.05277 0.06093 0.06621 Eigenvalues --- 0.07164 0.10101 0.11129 0.11407 0.11689 Eigenvalues --- 0.11925 0.15999 0.16000 0.16001 0.16063 Eigenvalues --- 0.18224 0.21051 0.22000 0.22315 0.22758 Eigenvalues --- 0.23679 0.24662 0.28877 0.30887 0.31060 Eigenvalues --- 0.31562 0.31959 0.32943 0.34833 0.34866 Eigenvalues --- 0.34961 0.35038 0.37912 0.40440 0.42213 Eigenvalues --- 0.42930 0.44823 0.45961 0.47083 0.52677 Eigenvalues --- 0.63974 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.08544211D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.34963 -1.52265 -0.43665 0.77849 -0.16882 Iteration 1 RMS(Cart)= 0.00988030 RMS(Int)= 0.00006306 Iteration 2 RMS(Cart)= 0.00007940 RMS(Int)= 0.00000573 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000573 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83873 -0.00001 -0.00003 -0.00002 -0.00005 2.83868 R2 2.09230 -0.00003 -0.00021 0.00006 -0.00015 2.09214 R3 2.70885 -0.00011 -0.00063 0.00028 -0.00035 2.70849 R4 2.09439 0.00014 0.00043 0.00016 0.00060 2.09498 R5 2.66177 0.00002 0.00023 -0.00005 0.00018 2.66196 R6 2.64736 0.00001 0.00002 -0.00036 -0.00034 2.64702 R7 2.80346 0.00020 0.00028 0.00001 0.00028 2.80374 R8 2.65624 0.00006 -0.00029 -0.00014 -0.00043 2.65581 R9 2.10325 0.00004 -0.00020 0.00010 -0.00010 2.10315 R10 2.08988 0.00005 0.00007 -0.00013 -0.00006 2.08982 R11 3.48076 -0.00005 -0.00070 0.00012 -0.00059 3.48018 R12 2.05891 -0.00001 -0.00004 -0.00002 -0.00006 2.05885 R13 2.63825 -0.00005 0.00022 -0.00010 0.00012 2.63838 R14 2.63716 -0.00002 0.00025 -0.00006 0.00019 2.63734 R15 2.05681 0.00000 -0.00004 0.00000 -0.00004 2.05677 R16 2.64445 0.00006 -0.00009 0.00012 0.00004 2.64448 R17 2.05839 0.00000 0.00001 0.00000 0.00001 2.05840 R18 2.05675 0.00001 0.00007 0.00000 0.00006 2.05681 R19 3.16612 0.00097 0.00093 0.00162 0.00255 3.16867 R20 2.76938 -0.00018 -0.00057 0.00025 -0.00031 2.76907 A1 1.96472 -0.00002 0.00064 -0.00012 0.00052 1.96524 A2 1.89980 0.00001 0.00082 -0.00092 -0.00010 1.89970 A3 1.97885 -0.00003 -0.00048 0.00000 -0.00047 1.97837 A4 1.91453 0.00007 -0.00018 0.00093 0.00075 1.91528 A5 1.90301 -0.00001 -0.00014 -0.00015 -0.00029 1.90271 A6 1.79493 -0.00001 -0.00078 0.00034 -0.00044 1.79449 A7 2.08232 0.00006 -0.00044 -0.00093 -0.00137 2.08095 A8 2.10493 -0.00004 0.00060 0.00082 0.00142 2.10635 A9 2.09530 -0.00002 -0.00016 0.00009 -0.00008 2.09522 A10 2.10765 0.00007 -0.00168 -0.00094 -0.00263 2.10501 A11 2.08134 0.00001 0.00035 0.00021 0.00055 2.08189 A12 2.09377 -0.00008 0.00133 0.00074 0.00207 2.09584 A13 1.91793 -0.00009 -0.00053 0.00045 -0.00006 1.91787 A14 1.96010 -0.00001 0.00089 0.00043 0.00133 1.96143 A15 1.98673 -0.00002 -0.00350 -0.00085 -0.00438 1.98236 A16 1.82971 -0.00002 -0.00036 -0.00032 -0.00068 1.82904 A17 1.89199 0.00013 0.00234 0.00003 0.00237 1.89436 A18 1.86947 0.00002 0.00150 0.00029 0.00179 1.87127 A19 2.09342 -0.00004 -0.00003 0.00009 0.00006 2.09347 A20 2.09886 0.00002 -0.00013 -0.00017 -0.00030 2.09855 A21 2.09091 0.00002 0.00016 0.00008 0.00025 2.09116 A22 2.10044 -0.00001 -0.00025 -0.00028 -0.00053 2.09991 A23 2.09340 0.00000 0.00003 0.00024 0.00027 2.09367 A24 2.08931 0.00002 0.00022 0.00003 0.00026 2.08957 A25 2.09802 -0.00001 0.00003 0.00004 0.00007 2.09810 A26 2.09201 0.00003 0.00018 -0.00014 0.00004 2.09205 A27 2.09315 -0.00002 -0.00021 0.00010 -0.00011 2.09303 A28 2.09227 0.00001 0.00014 0.00011 0.00024 2.09252 A29 2.09513 0.00002 0.00013 -0.00018 -0.00005 2.09509 A30 2.09576 -0.00003 -0.00026 0.00007 -0.00020 2.09557 A31 2.08297 -0.00010 0.00168 -0.00088 0.00077 2.08374 A32 1.77704 -0.00005 0.00052 -0.00082 -0.00033 1.77671 A33 1.80057 0.00003 0.00122 -0.00033 0.00090 1.80147 A34 1.91357 -0.00002 -0.00259 0.00060 -0.00198 1.91159 D1 -1.29404 -0.00002 0.00048 0.00307 0.00355 -1.29048 D2 1.88579 -0.00002 0.00065 0.00370 0.00434 1.89013 D3 0.83247 0.00006 0.00126 0.00353 0.00477 0.83725 D4 -2.27089 0.00006 0.00142 0.00416 0.00556 -2.26532 D5 2.81857 0.00004 0.00054 0.00337 0.00391 2.82248 D6 -0.28479 0.00003 0.00070 0.00400 0.00470 -0.28009 D7 -1.11520 0.00005 0.00757 -0.00194 0.00563 -1.10957 D8 1.04153 0.00008 0.00878 -0.00210 0.00669 1.04822 D9 3.06445 0.00008 0.00815 -0.00170 0.00645 3.07090 D10 0.08222 0.00004 0.00277 0.00043 0.00319 0.08542 D11 -3.09083 0.00002 0.00253 0.00032 0.00285 -3.08798 D12 -3.09739 0.00005 0.00263 -0.00018 0.00244 -3.09494 D13 0.01275 0.00002 0.00239 -0.00029 0.00210 0.01484 D14 -0.03467 -0.00002 -0.00211 -0.00031 -0.00241 -0.03708 D15 3.10423 0.00000 -0.00187 0.00006 -0.00179 3.10243 D16 -3.13775 -0.00002 -0.00194 0.00035 -0.00159 -3.13934 D17 0.00115 -0.00001 -0.00169 0.00072 -0.00097 0.00018 D18 1.44174 0.00002 -0.01206 -0.00543 -0.01749 1.42425 D19 -2.81202 -0.00008 -0.01228 -0.00528 -0.01756 -2.82958 D20 -0.68391 -0.00007 -0.01225 -0.00521 -0.01746 -0.70137 D21 -1.66817 0.00004 -0.01180 -0.00531 -0.01711 -1.68528 D22 0.36125 -0.00005 -0.01202 -0.00516 -0.01718 0.34407 D23 2.48936 -0.00005 -0.01199 -0.00509 -0.01708 2.47228 D24 -0.01556 -0.00002 -0.00122 -0.00033 -0.00155 -0.01711 D25 3.13457 -0.00001 -0.00158 0.00044 -0.00114 3.13343 D26 3.09483 -0.00004 -0.00151 -0.00047 -0.00198 3.09285 D27 -0.03822 -0.00003 -0.00187 0.00030 -0.00157 -0.03979 D28 0.38208 0.00002 0.01686 0.00544 0.02229 0.40438 D29 2.36613 -0.00001 0.01465 0.00569 0.02034 2.38647 D30 -1.75787 0.00006 0.01817 0.00541 0.02359 -1.73428 D31 0.22617 0.00003 0.01597 0.00566 0.02164 0.24781 D32 2.55956 0.00001 0.01676 0.00563 0.02237 2.58193 D33 -1.73958 -0.00002 0.01455 0.00588 0.02042 -1.71917 D34 -0.01237 -0.00001 -0.00019 -0.00052 -0.00072 -0.01309 D35 3.13527 -0.00002 -0.00037 -0.00038 -0.00075 3.13453 D36 3.12653 0.00000 0.00005 -0.00015 -0.00010 3.12643 D37 -0.00901 0.00000 -0.00012 -0.00001 -0.00013 -0.00914 D38 0.00447 0.00000 -0.00065 0.00053 -0.00013 0.00434 D39 -3.13558 0.00001 -0.00055 0.00029 -0.00027 -3.13584 D40 3.13754 -0.00002 -0.00030 -0.00024 -0.00053 3.13700 D41 -0.00251 -0.00001 -0.00019 -0.00048 -0.00067 -0.00318 D42 0.00958 0.00002 0.00137 -0.00010 0.00127 0.01085 D43 -3.13806 0.00002 0.00154 -0.00024 0.00130 -3.13677 D44 -3.13356 0.00001 0.00127 0.00014 0.00141 -3.13215 D45 0.00198 0.00001 0.00144 0.00000 0.00144 0.00342 D46 0.49493 -0.00005 -0.01522 -0.00236 -0.01759 0.47734 D47 -1.40342 -0.00005 -0.01594 -0.00183 -0.01777 -1.42119 Item Value Threshold Converged? Maximum Force 0.000970 0.000450 NO RMS Force 0.000109 0.000300 YES Maximum Displacement 0.055689 0.001800 NO RMS Displacement 0.009896 0.001200 NO Predicted change in Energy=-3.337355D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.259959 1.653234 0.295732 2 6 0 -0.888310 0.693753 0.163899 3 6 0 -0.623630 -0.686198 0.064085 4 6 0 0.761456 -1.201264 0.196527 5 1 0 -2.409235 2.229827 0.168273 6 1 0 0.721187 1.629098 1.301907 7 6 0 -2.206569 1.161995 0.092999 8 6 0 -1.692282 -1.579236 -0.124587 9 1 0 1.031116 -1.289877 1.272662 10 6 0 -3.003169 -1.105053 -0.191564 11 6 0 -3.263110 0.265164 -0.076429 12 1 0 -1.499577 -2.646960 -0.210789 13 1 0 -3.826374 -1.804289 -0.332606 14 1 0 -4.286741 0.631938 -0.124496 15 8 0 1.244836 1.335634 -0.695941 16 1 0 -0.010679 2.699233 0.047393 17 1 0 0.870415 -2.225054 -0.207158 18 16 0 2.021651 -0.149238 -0.638192 19 8 0 3.112196 -0.093780 0.338957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502166 0.000000 3 C 2.511440 1.408646 0.000000 4 C 2.899913 2.512744 1.483677 0.000000 5 H 2.733734 2.161656 3.420884 4.671880 0.000000 6 H 1.107114 2.181837 2.949802 3.038821 3.383127 7 C 2.523128 1.400745 2.433588 3.795376 1.089498 8 C 3.799576 2.428184 1.405393 2.503359 3.886998 9 H 3.195462 2.974616 2.136182 1.112941 5.044206 10 C 4.300420 2.799052 2.429609 3.785799 3.406416 11 C 3.804899 2.425102 2.809215 4.292091 2.156126 12 H 4.673777 3.416782 2.165046 2.714445 4.975361 13 H 5.389563 3.888310 3.415415 4.657446 4.305027 14 H 4.678901 3.411206 3.897618 5.380332 2.482738 15 O 1.433272 2.387812 2.855979 2.732400 3.859882 16 H 1.108617 2.192204 3.440514 3.978984 2.447044 17 H 3.958115 3.427861 2.161902 1.105884 5.544639 18 S 2.687876 3.133984 2.789092 1.841631 5.093436 19 O 3.345024 4.081042 3.792482 2.602458 5.992870 6 7 8 9 10 6 H 0.000000 7 C 3.201781 0.000000 8 C 4.260649 2.797532 0.000000 9 H 2.935529 4.229171 3.074562 0.000000 10 C 4.855602 2.419722 1.395622 4.295762 0.000000 11 C 4.431112 1.396170 2.423145 4.762203 1.399401 12 H 5.050219 3.885906 1.088393 3.232137 2.153749 13 H 5.927908 3.406427 2.155984 5.141664 1.089261 14 H 5.301726 2.157632 3.408887 5.824519 2.160832 15 O 2.086079 3.544683 4.177270 3.288524 4.925130 16 H 1.804057 2.680879 4.600290 4.301119 4.846101 17 H 4.141743 4.585851 2.644109 1.757910 4.032282 18 S 2.935587 4.486849 4.012728 2.435895 5.134382 19 O 3.100404 5.470533 5.050195 2.575530 6.221079 11 12 13 14 15 11 C 0.000000 12 H 3.407135 0.000000 13 H 2.159984 2.477684 0.000000 14 H 1.088418 4.304289 2.488062 0.000000 15 O 4.674535 4.860888 5.975643 5.605362 0.000000 16 H 4.064274 5.555651 5.914866 4.752679 1.997064 17 H 4.827453 2.407255 4.717267 5.896227 3.613531 18 S 5.330666 4.338241 6.085390 6.377298 1.676789 19 O 6.398900 5.299944 7.177785 7.448874 2.569294 16 17 18 19 16 H 0.000000 17 H 5.008965 0.000000 18 S 3.565695 2.412499 0.000000 19 O 4.199796 3.141044 1.465328 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 0.428421 1.613599 0.368294 2 6 0 -0.778213 0.730943 0.221816 3 6 0 -0.605411 -0.665708 0.160246 4 6 0 0.736834 -1.269787 0.346694 5 1 0 -2.190338 2.365833 0.145702 6 1 0 0.857111 1.582314 1.388563 7 6 0 -2.058820 1.285271 0.099953 8 6 0 -1.726445 -1.488816 -0.042007 9 1 0 0.968028 -1.350792 1.432338 10 6 0 -2.999411 -0.928967 -0.159851 11 6 0 -3.168602 0.458020 -0.082612 12 1 0 -1.604532 -2.568858 -0.098987 13 1 0 -3.863864 -1.574203 -0.311111 14 1 0 -4.162984 0.891797 -0.170325 15 8 0 1.418119 1.206769 -0.585256 16 1 0 0.237158 2.669279 0.089029 17 1 0 0.787574 -2.307903 -0.031090 18 16 0 2.089849 -0.325353 -0.471231 19 8 0 3.152399 -0.320412 0.537804 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4266855 0.6886339 0.5675024 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1358813245 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\xylelene_pm6_nosym.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000309 -0.000200 -0.000290 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.789649320255E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 0.9977 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 0.000092298 -0.000064952 -0.000126186 2 6 0.000038131 -0.000037691 0.000077525 3 6 0.000000974 0.000038914 0.000037256 4 6 0.000024781 0.000053134 -0.000046789 5 1 0.000013902 0.000006687 -0.000007965 6 1 -0.000021769 0.000013189 -0.000040529 7 6 -0.000095175 -0.000008357 -0.000014755 8 6 -0.000050865 -0.000056748 -0.000003473 9 1 -0.000015711 -0.000017553 0.000009231 10 6 0.000027543 -0.000046888 -0.000021357 11 6 0.000024362 0.000061192 0.000000813 12 1 0.000008065 0.000004489 -0.000004828 13 1 -0.000010624 0.000011064 0.000005252 14 1 -0.000011387 -0.000013572 0.000006812 15 8 -0.000354148 0.000732006 0.000058419 16 1 -0.000035326 0.000031553 0.000020081 17 1 -0.000008980 -0.000013479 0.000029254 18 16 0.000457566 -0.000620520 0.000136184 19 8 -0.000083637 -0.000072467 -0.000114945 ------------------------------------------------------------------- Cartesian Forces: Max 0.000732006 RMS 0.000155586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000746788 RMS 0.000081025 Search for a local minimum. Step number 13 out of a maximum of 111 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 8 9 10 11 12 13 DE= -8.45D-06 DEPred=-3.34D-06 R= 2.53D+00 TightC=F SS= 1.41D+00 RLast= 7.51D-02 DXNew= 3.5743D+00 2.2530D-01 Trust test= 2.53D+00 RLast= 7.51D-02 DXMaxT set to 2.13D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00104 0.00461 0.01335 0.01568 0.01615 Eigenvalues --- 0.02023 0.02038 0.02108 0.02122 0.02141 Eigenvalues --- 0.02195 0.04033 0.05371 0.06136 0.06619 Eigenvalues --- 0.07108 0.09529 0.11185 0.11413 0.11555 Eigenvalues --- 0.11894 0.15995 0.16000 0.16000 0.16025 Eigenvalues --- 0.18197 0.20700 0.22000 0.22435 0.22841 Eigenvalues --- 0.23700 0.24634 0.28671 0.30884 0.31058 Eigenvalues --- 0.31497 0.32035 0.32977 0.34835 0.34866 Eigenvalues --- 0.34962 0.35040 0.37794 0.40332 0.42333 Eigenvalues --- 0.42897 0.44743 0.45473 0.46108 0.47567 Eigenvalues --- 0.58576 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.13879823D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.66934 -0.72118 -0.29723 0.58784 -0.23878 Iteration 1 RMS(Cart)= 0.00439295 RMS(Int)= 0.00001478 Iteration 2 RMS(Cart)= 0.00001729 RMS(Int)= 0.00000399 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000399 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83868 0.00004 0.00036 -0.00017 0.00019 2.83887 R2 2.09214 -0.00005 -0.00012 -0.00008 -0.00021 2.09193 R3 2.70849 -0.00008 -0.00032 -0.00028 -0.00061 2.70788 R4 2.09498 0.00003 0.00039 -0.00005 0.00034 2.09532 R5 2.66196 0.00002 -0.00007 0.00004 -0.00004 2.66192 R6 2.64702 0.00007 0.00006 0.00009 0.00015 2.64717 R7 2.80374 0.00003 0.00029 -0.00031 -0.00002 2.80372 R8 2.65581 0.00006 -0.00021 0.00026 0.00006 2.65586 R9 2.10315 0.00001 0.00001 -0.00004 -0.00003 2.10313 R10 2.08982 0.00000 -0.00001 -0.00003 -0.00003 2.08979 R11 3.48018 0.00001 -0.00061 0.00026 -0.00035 3.47983 R12 2.05885 0.00000 -0.00002 0.00003 0.00001 2.05886 R13 2.63838 -0.00002 -0.00014 0.00010 -0.00004 2.63834 R14 2.63734 -0.00001 -0.00013 0.00013 0.00000 2.63735 R15 2.05677 0.00000 -0.00007 0.00005 -0.00002 2.05675 R16 2.64448 0.00004 0.00003 0.00013 0.00016 2.64464 R17 2.05840 0.00000 -0.00003 0.00003 0.00000 2.05841 R18 2.05681 0.00001 0.00003 0.00002 0.00004 2.05686 R19 3.16867 0.00075 0.00281 0.00022 0.00303 3.17170 R20 2.76907 -0.00014 -0.00046 -0.00009 -0.00055 2.76851 A1 1.96524 -0.00004 0.00039 -0.00059 -0.00020 1.96504 A2 1.89970 0.00004 0.00019 0.00116 0.00136 1.90106 A3 1.97837 0.00000 -0.00045 -0.00013 -0.00059 1.97778 A4 1.91528 0.00000 0.00046 -0.00060 -0.00014 1.91514 A5 1.90271 0.00000 -0.00043 0.00006 -0.00038 1.90234 A6 1.79449 0.00000 -0.00017 0.00015 -0.00002 1.79447 A7 2.08095 0.00003 -0.00045 0.00037 -0.00007 2.08088 A8 2.10635 -0.00001 0.00060 -0.00035 0.00024 2.10660 A9 2.09522 -0.00002 -0.00017 -0.00002 -0.00019 2.09503 A10 2.10501 0.00005 -0.00095 0.00000 -0.00094 2.10408 A11 2.08189 0.00000 0.00034 0.00001 0.00035 2.08224 A12 2.09584 -0.00006 0.00060 0.00001 0.00060 2.09644 A13 1.91787 -0.00003 -0.00036 0.00033 -0.00003 1.91785 A14 1.96143 -0.00003 0.00041 -0.00001 0.00040 1.96183 A15 1.98236 0.00008 -0.00155 0.00018 -0.00135 1.98100 A16 1.82904 -0.00001 -0.00042 -0.00021 -0.00064 1.82840 A17 1.89436 -0.00001 0.00127 -0.00032 0.00095 1.89531 A18 1.87127 -0.00001 0.00079 -0.00002 0.00076 1.87203 A19 2.09347 -0.00002 -0.00005 -0.00005 -0.00010 2.09337 A20 2.09855 0.00001 -0.00010 0.00004 -0.00006 2.09850 A21 2.09116 0.00001 0.00015 0.00001 0.00016 2.09132 A22 2.09991 0.00000 -0.00024 -0.00002 -0.00025 2.09966 A23 2.09367 -0.00001 0.00008 -0.00003 0.00005 2.09372 A24 2.08957 0.00001 0.00016 0.00004 0.00020 2.08977 A25 2.09810 0.00000 0.00004 -0.00003 0.00001 2.09811 A26 2.09205 0.00001 0.00010 0.00005 0.00015 2.09220 A27 2.09303 -0.00002 -0.00014 -0.00001 -0.00016 2.09288 A28 2.09252 0.00001 0.00011 0.00001 0.00013 2.09264 A29 2.09509 0.00001 0.00008 0.00001 0.00009 2.09518 A30 2.09557 -0.00002 -0.00019 -0.00002 -0.00022 2.09535 A31 2.08374 -0.00005 -0.00016 0.00118 0.00102 2.08476 A32 1.77671 -0.00010 -0.00018 0.00013 -0.00003 1.77668 A33 1.80147 -0.00001 0.00021 0.00023 0.00044 1.80191 A34 1.91159 0.00009 -0.00039 0.00057 0.00018 1.91177 D1 -1.29048 0.00000 0.00054 -0.00053 0.00001 -1.29048 D2 1.89013 0.00001 0.00111 -0.00059 0.00051 1.89064 D3 0.83725 0.00000 0.00152 -0.00087 0.00065 0.83790 D4 -2.26532 0.00001 0.00209 -0.00093 0.00116 -2.26417 D5 2.82248 0.00004 0.00118 -0.00004 0.00114 2.82362 D6 -0.28009 0.00004 0.00174 -0.00009 0.00165 -0.27845 D7 -1.10957 0.00007 0.00241 0.00399 0.00639 -1.10318 D8 1.04822 0.00005 0.00332 0.00363 0.00695 1.05516 D9 3.07090 0.00005 0.00293 0.00352 0.00645 3.07735 D10 0.08542 0.00001 0.00170 -0.00097 0.00072 0.08614 D11 -3.08798 0.00001 0.00139 -0.00029 0.00110 -3.08689 D12 -3.09494 0.00001 0.00115 -0.00092 0.00023 -3.09472 D13 0.01484 0.00000 0.00085 -0.00024 0.00060 0.01545 D14 -0.03708 0.00000 -0.00082 0.00015 -0.00068 -0.03776 D15 3.10243 -0.00001 -0.00092 0.00013 -0.00079 3.10164 D16 -3.13934 0.00000 -0.00025 0.00008 -0.00017 -3.13951 D17 0.00018 0.00000 -0.00034 0.00006 -0.00028 -0.00010 D18 1.42425 0.00002 -0.00644 0.00018 -0.00626 1.41799 D19 -2.82958 -0.00003 -0.00695 0.00012 -0.00683 -2.83641 D20 -0.70137 0.00000 -0.00675 0.00022 -0.00653 -0.70791 D21 -1.68528 0.00002 -0.00612 -0.00051 -0.00664 -1.69192 D22 0.34407 -0.00002 -0.00663 -0.00057 -0.00720 0.33687 D23 2.47228 0.00000 -0.00643 -0.00047 -0.00691 2.46537 D24 -0.01711 0.00000 -0.00069 0.00033 -0.00036 -0.01747 D25 3.13343 0.00000 -0.00081 0.00021 -0.00060 3.13283 D26 3.09285 0.00000 -0.00103 0.00101 -0.00001 3.09283 D27 -0.03979 0.00000 -0.00115 0.00089 -0.00026 -0.04005 D28 0.40438 -0.00002 0.00825 0.00221 0.01046 0.41483 D29 2.38647 0.00004 0.00784 0.00295 0.01079 2.39726 D30 -1.73428 -0.00003 0.00882 0.00189 0.01071 -1.72357 D31 0.24781 0.00003 0.00841 0.00263 0.01104 0.25885 D32 2.58193 -0.00002 0.00832 0.00230 0.01061 2.59254 D33 -1.71917 0.00004 0.00791 0.00304 0.01095 -1.70822 D34 -0.01309 0.00000 -0.00031 0.00003 -0.00029 -0.01338 D35 3.13453 0.00000 -0.00023 -0.00017 -0.00040 3.13413 D36 3.12643 -0.00001 -0.00041 0.00001 -0.00040 3.12603 D37 -0.00914 -0.00001 -0.00032 -0.00019 -0.00051 -0.00965 D38 0.00434 0.00000 0.00004 -0.00025 -0.00021 0.00413 D39 -3.13584 0.00000 -0.00057 0.00050 -0.00007 -3.13591 D40 3.13700 0.00000 0.00015 -0.00012 0.00003 3.13704 D41 -0.00318 0.00000 -0.00046 0.00063 0.00017 -0.00301 D42 0.01085 0.00000 0.00047 0.00007 0.00053 0.01139 D43 -3.13677 0.00001 0.00039 0.00026 0.00065 -3.13612 D44 -3.13215 0.00000 0.00108 -0.00069 0.00039 -3.13176 D45 0.00342 0.00000 0.00099 -0.00049 0.00051 0.00392 D46 0.47734 -0.00003 -0.00661 -0.00422 -0.01082 0.46651 D47 -1.42119 0.00000 -0.00664 -0.00472 -0.01136 -1.43255 Item Value Threshold Converged? Maximum Force 0.000747 0.000450 NO RMS Force 0.000081 0.000300 YES Maximum Displacement 0.026317 0.001800 NO RMS Displacement 0.004395 0.001200 NO Predicted change in Energy=-1.587459D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.259617 1.653267 0.298001 2 6 0 -0.888720 0.693825 0.165366 3 6 0 -0.623989 -0.686091 0.065461 4 6 0 0.761357 -1.199964 0.199668 5 1 0 -2.409863 2.229702 0.168697 6 1 0 0.720114 1.628767 1.304381 7 6 0 -2.207051 1.161909 0.093197 8 6 0 -1.692108 -1.579372 -0.125290 9 1 0 1.031904 -1.282391 1.276058 10 6 0 -3.002934 -1.105236 -0.193800 11 6 0 -3.263182 0.264943 -0.077897 12 1 0 -1.498973 -2.646957 -0.212109 13 1 0 -3.825992 -1.804311 -0.336503 14 1 0 -4.286924 0.631394 -0.126589 15 8 0 1.245509 1.337856 -0.692896 16 1 0 -0.011758 2.699499 0.050644 17 1 0 0.870598 -2.226186 -0.197670 18 16 0 2.018552 -0.151078 -0.643079 19 8 0 3.116981 -0.100650 0.325031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502265 0.000000 3 C 2.511459 1.408627 0.000000 4 C 2.898679 2.512045 1.483665 0.000000 5 H 2.734067 2.161667 3.420796 4.671210 0.000000 6 H 1.107004 2.181702 2.949594 3.037073 3.383439 7 C 2.523456 1.400824 2.433507 3.794895 1.089501 8 C 3.799784 2.428443 1.405423 2.503805 3.887241 9 H 3.189217 2.971173 2.136142 1.112927 5.040516 10 C 4.300633 2.799200 2.429460 3.785985 3.406603 11 C 3.805109 2.425115 2.808977 4.291842 2.156209 12 H 4.673839 3.416975 2.165095 2.715224 4.975594 13 H 5.389772 3.888460 3.415379 4.657949 4.305102 14 H 4.679266 3.411293 3.897401 5.380098 2.482969 15 O 1.432950 2.388792 2.857708 2.733424 3.859984 16 H 1.108798 2.192021 3.440533 3.978156 2.446540 17 H 3.958427 3.428332 2.162157 1.105867 5.545321 18 S 2.689822 3.133637 2.787704 1.841446 5.092932 19 O 3.352832 4.086848 3.795389 2.602531 6.000082 6 7 8 9 10 6 H 0.000000 7 C 3.202065 0.000000 8 C 4.260860 2.797771 0.000000 9 H 2.927944 4.226653 3.077697 0.000000 10 C 4.855966 2.419865 1.395623 4.297882 0.000000 11 C 4.431406 1.396150 2.423224 4.761848 1.399483 12 H 5.050338 3.886136 1.088383 3.237595 2.153866 13 H 5.928374 3.406476 2.156078 5.145087 1.089263 14 H 5.302156 2.157689 3.408893 5.824081 2.160794 15 O 2.085614 3.545289 4.178755 3.284525 4.926162 16 H 1.803873 2.680542 4.600355 4.294918 4.845916 17 H 4.139984 4.586472 2.644063 1.757454 4.032468 18 S 2.940475 4.485729 4.009630 2.436479 5.131043 19 O 3.113677 5.476598 5.051410 2.578470 6.223483 11 12 13 14 15 11 C 0.000000 12 H 3.407287 0.000000 13 H 2.159964 2.478013 0.000000 14 H 1.088442 4.304366 2.487806 0.000000 15 O 4.675218 4.862312 5.976651 5.606033 0.000000 16 H 4.063908 5.555668 5.914607 4.752422 1.996909 17 H 4.827857 2.406683 4.717543 5.896681 3.617763 18 S 5.328153 4.334528 6.081601 6.374798 1.678393 19 O 6.403318 5.298984 7.179482 7.453701 2.570581 16 17 18 19 16 H 0.000000 17 H 5.010248 0.000000 18 S 3.567800 2.412937 0.000000 19 O 4.207747 3.136456 1.465034 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 0.426616 1.615034 0.370900 2 6 0 -0.779251 0.731339 0.223364 3 6 0 -0.605265 -0.665204 0.163143 4 6 0 0.737565 -1.266863 0.353080 5 1 0 -2.192762 2.364864 0.143449 6 1 0 0.853666 1.584710 1.391765 7 6 0 -2.060219 1.284386 0.098591 8 6 0 -1.724908 -1.489690 -0.041396 9 1 0 0.969155 -1.340572 1.439147 10 6 0 -2.998095 -0.931018 -0.162410 11 6 0 -3.168752 0.455909 -0.085841 12 1 0 -1.601658 -2.569596 -0.097879 13 1 0 -3.861711 -1.576949 -0.315499 14 1 0 -4.163503 0.888511 -0.175455 15 8 0 1.418605 1.210223 -0.580642 16 1 0 0.234040 2.670616 0.091446 17 1 0 0.789362 -2.307575 -0.017296 18 16 0 2.087618 -0.325272 -0.472564 19 8 0 3.157066 -0.324351 0.528737 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4256193 0.6885816 0.5673317 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1033351995 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\xylelene_pm6_nosym.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000008 -0.000061 -0.000192 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.789674545309E-01 A.U. after 14 cycles NFock= 13 Conv=0.46D-08 -V/T= 0.9977 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 0.000045461 -0.000033605 -0.000048844 2 6 0.000007894 -0.000036551 -0.000014690 3 6 0.000017229 0.000024218 0.000013332 4 6 -0.000072530 0.000052374 -0.000006777 5 1 0.000003007 -0.000000165 -0.000006832 6 1 0.000000353 -0.000014083 0.000007005 7 6 -0.000023350 -0.000021693 -0.000009270 8 6 -0.000035057 0.000008718 -0.000001687 9 1 0.000023972 -0.000000752 -0.000004165 10 6 0.000035532 -0.000006375 0.000005072 11 6 0.000022256 0.000017573 0.000007724 12 1 0.000002713 0.000007965 0.000005417 13 1 0.000000367 0.000004246 0.000005051 14 1 0.000002935 -0.000003568 -0.000005808 15 8 -0.000192987 0.000243319 0.000007936 16 1 0.000005464 -0.000015958 0.000010660 17 1 0.000011429 0.000001141 -0.000005221 18 16 0.000160380 -0.000193307 0.000062326 19 8 -0.000015067 -0.000033496 -0.000021230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243319 RMS 0.000057407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000233783 RMS 0.000028770 Search for a local minimum. Step number 14 out of a maximum of 111 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 8 9 10 11 12 13 14 DE= -2.52D-06 DEPred=-1.59D-06 R= 1.59D+00 TightC=F SS= 1.41D+00 RLast= 3.71D-02 DXNew= 3.5743D+00 1.1124D-01 Trust test= 1.59D+00 RLast= 3.71D-02 DXMaxT set to 2.13D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00101 0.00496 0.01413 0.01595 0.01629 Eigenvalues --- 0.02028 0.02045 0.02114 0.02122 0.02143 Eigenvalues --- 0.02193 0.04057 0.05576 0.06267 0.06539 Eigenvalues --- 0.06922 0.09564 0.11232 0.11301 0.11418 Eigenvalues --- 0.11895 0.15824 0.16000 0.16000 0.16010 Eigenvalues --- 0.18162 0.19525 0.22000 0.22135 0.22822 Eigenvalues --- 0.23566 0.24576 0.26584 0.29449 0.30929 Eigenvalues --- 0.31124 0.31666 0.32663 0.33129 0.34834 Eigenvalues --- 0.34873 0.34969 0.35043 0.38166 0.40789 Eigenvalues --- 0.42725 0.43774 0.44969 0.45993 0.47318 Eigenvalues --- 0.56482 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.77760570D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03131 0.19429 -0.51594 0.32358 -0.03325 Iteration 1 RMS(Cart)= 0.00083428 RMS(Int)= 0.00000564 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000563 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83887 -0.00002 -0.00013 0.00017 0.00004 2.83891 R2 2.09193 0.00001 -0.00010 0.00009 -0.00001 2.09193 R3 2.70788 -0.00008 -0.00014 -0.00015 -0.00029 2.70759 R4 2.09532 -0.00002 0.00003 -0.00005 -0.00001 2.09531 R5 2.66192 -0.00005 -0.00010 -0.00004 -0.00014 2.66178 R6 2.64717 0.00000 -0.00004 0.00007 0.00003 2.64720 R7 2.80372 -0.00003 0.00008 -0.00014 -0.00006 2.80366 R8 2.65586 -0.00001 0.00009 -0.00012 -0.00003 2.65583 R9 2.10313 0.00000 0.00003 0.00000 0.00003 2.10315 R10 2.08979 0.00000 0.00000 0.00001 0.00001 2.08980 R11 3.47983 -0.00002 -0.00015 0.00010 -0.00004 3.47979 R12 2.05886 0.00000 -0.00001 0.00001 0.00000 2.05886 R13 2.63834 -0.00004 -0.00003 -0.00005 -0.00008 2.63826 R14 2.63735 -0.00004 0.00000 -0.00009 -0.00009 2.63726 R15 2.05675 -0.00001 0.00001 -0.00004 -0.00004 2.05671 R16 2.64464 -0.00001 0.00010 -0.00010 0.00000 2.64464 R17 2.05841 0.00000 0.00001 -0.00003 -0.00002 2.05839 R18 2.05686 0.00000 0.00002 -0.00002 -0.00001 2.05685 R19 3.17170 0.00023 0.00098 0.00030 0.00128 3.17299 R20 2.76851 -0.00003 -0.00022 0.00002 -0.00020 2.76832 A1 1.96504 -0.00002 0.00002 -0.00007 -0.00005 1.96499 A2 1.90106 0.00003 0.00000 -0.00014 -0.00013 1.90093 A3 1.97778 0.00000 -0.00020 0.00023 0.00003 1.97781 A4 1.91514 0.00001 0.00016 0.00001 0.00017 1.91531 A5 1.90234 0.00001 -0.00010 0.00002 -0.00008 1.90226 A6 1.79447 -0.00002 0.00014 -0.00006 0.00008 1.79456 A7 2.08088 0.00000 -0.00002 -0.00026 -0.00028 2.08060 A8 2.10660 -0.00001 0.00002 0.00025 0.00026 2.10686 A9 2.09503 0.00000 0.00000 0.00001 0.00002 2.09505 A10 2.10408 0.00001 -0.00006 -0.00017 -0.00022 2.10385 A11 2.08224 0.00000 0.00006 0.00000 0.00006 2.08230 A12 2.09644 -0.00001 0.00000 0.00018 0.00017 2.09661 A13 1.91785 0.00001 -0.00013 0.00023 0.00010 1.91794 A14 1.96183 -0.00001 0.00000 0.00006 0.00006 1.96189 A15 1.98100 0.00004 -0.00002 -0.00001 -0.00001 1.98099 A16 1.82840 0.00000 -0.00010 -0.00003 -0.00012 1.82827 A17 1.89531 -0.00003 0.00016 -0.00018 -0.00002 1.89529 A18 1.87203 -0.00002 0.00009 -0.00009 -0.00001 1.87202 A19 2.09337 0.00000 -0.00008 0.00007 -0.00001 2.09336 A20 2.09850 0.00000 0.00000 -0.00006 -0.00005 2.09844 A21 2.09132 0.00000 0.00008 -0.00001 0.00006 2.09138 A22 2.09966 0.00000 -0.00006 -0.00001 -0.00007 2.09959 A23 2.09372 -0.00001 0.00002 -0.00003 -0.00001 2.09371 A24 2.08977 0.00000 0.00004 0.00003 0.00007 2.08985 A25 2.09811 0.00000 -0.00002 0.00006 0.00003 2.09814 A26 2.09220 0.00000 0.00006 -0.00002 0.00004 2.09223 A27 2.09288 0.00000 -0.00003 -0.00004 -0.00007 2.09281 A28 2.09264 0.00000 0.00002 0.00000 0.00002 2.09266 A29 2.09518 0.00000 0.00003 0.00002 0.00005 2.09522 A30 2.09535 0.00000 -0.00005 -0.00002 -0.00006 2.09529 A31 2.08476 -0.00003 -0.00032 -0.00030 -0.00061 2.08415 A32 1.77668 -0.00005 -0.00014 -0.00014 -0.00025 1.77643 A33 1.80191 -0.00001 -0.00005 0.00004 -0.00002 1.80189 A34 1.91177 0.00004 0.00024 0.00004 0.00027 1.91204 D1 -1.29048 0.00001 0.00014 0.00132 0.00146 -1.28902 D2 1.89064 0.00000 0.00009 0.00126 0.00135 1.89199 D3 0.83790 0.00003 0.00035 0.00119 0.00154 0.83944 D4 -2.26417 0.00002 0.00030 0.00114 0.00144 -2.26273 D5 2.82362 0.00002 0.00042 0.00116 0.00158 2.82520 D6 -0.27845 0.00001 0.00037 0.00111 0.00148 -0.27697 D7 -1.10318 0.00000 -0.00024 -0.00052 -0.00076 -1.10395 D8 1.05516 0.00000 -0.00011 -0.00069 -0.00080 1.05436 D9 3.07735 0.00000 -0.00008 -0.00070 -0.00078 3.07657 D10 0.08614 -0.00001 0.00008 -0.00058 -0.00050 0.08563 D11 -3.08689 -0.00001 0.00002 -0.00043 -0.00041 -3.08730 D12 -3.09472 0.00000 0.00013 -0.00052 -0.00039 -3.09511 D13 0.01545 0.00000 0.00007 -0.00037 -0.00030 0.01514 D14 -0.03776 0.00001 -0.00012 0.00053 0.00041 -0.03735 D15 3.10164 0.00001 0.00020 0.00012 0.00033 3.10197 D16 -3.13951 0.00000 -0.00017 0.00048 0.00031 -3.13919 D17 -0.00010 0.00000 0.00015 0.00007 0.00023 0.00013 D18 1.41799 0.00000 -0.00022 -0.00050 -0.00072 1.41727 D19 -2.83641 0.00000 -0.00043 -0.00034 -0.00078 -2.83719 D20 -0.70791 0.00000 -0.00032 -0.00043 -0.00076 -0.70866 D21 -1.69192 0.00000 -0.00016 -0.00065 -0.00081 -1.69272 D22 0.33687 0.00001 -0.00037 -0.00049 -0.00086 0.33600 D23 2.46537 0.00000 -0.00026 -0.00058 -0.00084 2.46453 D24 -0.01747 0.00000 -0.00018 0.00031 0.00013 -0.01734 D25 3.13283 0.00000 0.00007 0.00000 0.00007 3.13290 D26 3.09283 0.00000 -0.00024 0.00045 0.00021 3.09305 D27 -0.04005 0.00000 0.00000 0.00015 0.00015 -0.03990 D28 0.41483 -0.00001 0.00020 0.00084 0.00104 0.41588 D29 2.39726 0.00002 0.00039 0.00084 0.00124 2.39849 D30 -1.72357 -0.00003 0.00026 0.00068 0.00094 -1.72263 D31 0.25885 0.00000 0.00045 0.00069 0.00114 0.25999 D32 2.59254 0.00000 0.00026 0.00084 0.00110 2.59364 D33 -1.70822 0.00002 0.00044 0.00085 0.00129 -1.70692 D34 -0.01338 0.00000 -0.00027 0.00029 0.00002 -0.01336 D35 3.13413 0.00000 -0.00038 0.00040 0.00002 3.13415 D36 3.12603 0.00000 0.00006 -0.00012 -0.00006 3.12597 D37 -0.00965 0.00000 -0.00006 -0.00001 -0.00006 -0.00971 D38 0.00413 0.00000 0.00006 0.00005 0.00012 0.00425 D39 -3.13591 0.00000 0.00025 -0.00028 -0.00003 -3.13595 D40 3.13704 0.00000 -0.00018 0.00035 0.00017 3.13721 D41 -0.00301 0.00000 0.00001 0.00002 0.00003 -0.00298 D42 0.01139 0.00000 0.00016 -0.00035 -0.00019 0.01119 D43 -3.13612 0.00000 0.00027 -0.00046 -0.00019 -3.13631 D44 -3.13176 0.00000 -0.00003 -0.00002 -0.00004 -3.13180 D45 0.00392 0.00000 0.00009 -0.00013 -0.00004 0.00388 D46 0.46651 0.00000 -0.00002 -0.00040 -0.00041 0.46610 D47 -1.43255 0.00002 0.00001 -0.00039 -0.00038 -1.43293 Item Value Threshold Converged? Maximum Force 0.000234 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.003842 0.001800 NO RMS Displacement 0.000834 0.001200 YES Predicted change in Energy=-2.662926D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.259715 1.652944 0.298617 2 6 0 -0.888858 0.693826 0.165451 3 6 0 -0.624118 -0.686024 0.065704 4 6 0 0.761319 -1.199541 0.200005 5 1 0 -2.409939 2.229776 0.167859 6 1 0 0.720638 1.627215 1.304767 7 6 0 -2.207163 1.161949 0.092768 8 6 0 -1.692146 -1.579388 -0.125048 9 1 0 1.032231 -1.281086 1.276386 10 6 0 -3.002912 -1.105263 -0.193863 11 6 0 -3.263194 0.264949 -0.078413 12 1 0 -1.498930 -2.646955 -0.211673 13 1 0 -3.825972 -1.804316 -0.336595 14 1 0 -4.286939 0.631324 -0.127536 15 8 0 1.244825 1.338437 -0.693120 16 1 0 -0.011601 2.699518 0.052677 17 1 0 0.870690 -2.226094 -0.196459 18 16 0 2.018105 -0.151162 -0.643931 19 8 0 3.117387 -0.101182 0.323077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502284 0.000000 3 C 2.511211 1.408554 0.000000 4 C 2.897931 2.511796 1.483635 0.000000 5 H 2.734389 2.161674 3.420743 4.670988 0.000000 6 H 1.107000 2.181681 2.948682 3.035244 3.384694 7 C 2.523675 1.400839 2.433468 3.794736 1.089501 8 C 3.799634 2.428408 1.405407 2.503884 3.887255 9 H 3.187686 2.970696 2.136198 1.112941 5.040190 10 C 4.300578 2.799117 2.429361 3.785955 3.406603 11 C 3.805203 2.425052 2.808886 4.291731 2.156209 12 H 4.673581 3.416904 2.165060 2.715366 4.975589 13 H 5.389711 3.888369 3.415303 4.657997 4.305058 14 H 4.679464 3.411262 3.897308 5.379988 2.483030 15 O 1.432795 2.388571 2.857832 2.733639 3.859154 16 H 1.108790 2.192052 3.440529 3.977659 2.446620 17 H 3.957945 3.428254 2.162174 1.105873 5.545271 18 S 2.689820 3.133614 2.787652 1.841423 5.092685 19 O 3.353185 4.087405 3.795674 2.602421 6.000732 6 7 8 9 10 6 H 0.000000 7 C 3.202723 0.000000 8 C 4.260070 2.797787 0.000000 9 H 2.925083 4.226469 3.078186 0.000000 10 C 4.855631 2.419839 1.395578 4.298246 0.000000 11 C 4.431690 1.396106 2.423210 4.761972 1.399484 12 H 5.049219 3.886132 1.088364 3.238317 2.153856 13 H 5.927997 3.406409 2.156052 5.145640 1.089255 14 H 5.302747 2.157676 3.408842 5.824249 2.160754 15 O 2.085598 3.544713 4.178780 3.284212 4.925870 16 H 1.803812 2.680712 4.600527 4.293280 4.846140 17 H 4.138138 4.586466 2.644137 1.757386 4.032501 18 S 2.939978 4.485519 4.009368 2.436451 5.130642 19 O 3.113757 5.477169 5.051486 2.578536 6.223621 11 12 13 14 15 11 C 0.000000 12 H 3.407282 0.000000 13 H 2.159916 2.478058 0.000000 14 H 1.088439 4.304322 2.487678 0.000000 15 O 4.674663 4.862441 5.976370 5.605383 0.000000 16 H 4.064131 5.555790 5.914853 4.752728 1.996838 17 H 4.827860 2.406753 4.717645 5.896671 3.618360 18 S 5.327765 4.334210 6.081169 6.374366 1.679073 19 O 6.403675 5.298802 7.179559 7.454104 2.571312 16 17 18 19 16 H 0.000000 17 H 5.010205 0.000000 18 S 3.568101 2.412911 0.000000 19 O 4.208040 3.135732 1.464931 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 0.426646 1.614735 0.371915 2 6 0 -0.779351 0.731305 0.223650 3 6 0 -0.605274 -0.665160 0.163575 4 6 0 0.737675 -1.266400 0.353768 5 1 0 -2.192844 2.364801 0.142663 6 1 0 0.853908 1.583148 1.392650 7 6 0 -2.060288 1.284309 0.098204 8 6 0 -1.724760 -1.489789 -0.041131 9 1 0 0.969545 -1.339267 1.439845 10 6 0 -2.997892 -0.931204 -0.162606 11 6 0 -3.168652 0.455736 -0.086480 12 1 0 -1.601369 -2.569669 -0.097428 13 1 0 -3.861452 -1.577157 -0.315856 14 1 0 -4.163410 0.888200 -0.176646 15 8 0 1.418091 1.210932 -0.580387 16 1 0 0.234089 2.670684 0.093871 17 1 0 0.789658 -2.307417 -0.015742 18 16 0 2.087382 -0.325223 -0.472862 19 8 0 3.157550 -0.324800 0.527519 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255428 0.6886007 0.5673503 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1042502124 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\xylelene_pm6_nosym.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000042 -0.000017 -0.000022 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.789677562454E-01 A.U. after 12 cycles NFock= 11 Conv=0.70D-08 -V/T= 0.9977 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 -0.000014975 0.000009795 -0.000031418 2 6 -0.000015209 0.000013156 0.000009976 3 6 0.000037150 -0.000005262 0.000009723 4 6 -0.000045297 0.000016797 0.000006299 5 1 0.000002714 -0.000000783 -0.000001425 6 1 -0.000001721 -0.000008653 0.000013271 7 6 0.000013669 0.000005453 -0.000006210 8 6 -0.000017838 -0.000011440 -0.000005609 9 1 0.000016277 0.000000396 -0.000006727 10 6 0.000003715 -0.000014873 -0.000008702 11 6 -0.000005212 0.000015939 0.000006482 12 1 0.000001272 -0.000002788 0.000005734 13 1 -0.000003308 -0.000003758 0.000007081 14 1 0.000000151 0.000001472 -0.000004360 15 8 -0.000007809 0.000024938 0.000004874 16 1 -0.000001593 -0.000008313 0.000010259 17 1 0.000007962 0.000000281 -0.000009147 18 16 0.000003275 -0.000032572 -0.000021000 19 8 0.000026777 0.000000216 0.000020899 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045297 RMS 0.000014184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033897 RMS 0.000008026 Search for a local minimum. Step number 15 out of a maximum of 111 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 8 9 10 11 12 13 14 15 DE= -3.02D-07 DEPred=-2.66D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 5.54D-03 DXMaxT set to 2.13D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00104 0.00550 0.01227 0.01609 0.01626 Eigenvalues --- 0.02033 0.02036 0.02113 0.02126 0.02142 Eigenvalues --- 0.02194 0.04008 0.05324 0.06222 0.06534 Eigenvalues --- 0.06894 0.10015 0.11024 0.11277 0.11415 Eigenvalues --- 0.11981 0.15604 0.15999 0.16000 0.16011 Eigenvalues --- 0.17899 0.18465 0.21413 0.22001 0.22687 Eigenvalues --- 0.23520 0.24648 0.25760 0.28914 0.30884 Eigenvalues --- 0.31103 0.31613 0.32442 0.33062 0.34835 Eigenvalues --- 0.34875 0.34975 0.35046 0.38237 0.40948 Eigenvalues --- 0.42843 0.43941 0.45642 0.46023 0.47602 Eigenvalues --- 0.56846 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.56184250D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.11780 -0.04875 -0.13723 0.07866 -0.01048 Iteration 1 RMS(Cart)= 0.00035359 RMS(Int)= 0.00000122 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83891 -0.00001 0.00002 -0.00006 -0.00004 2.83887 R2 2.09193 0.00001 0.00000 0.00005 0.00005 2.09198 R3 2.70759 0.00000 -0.00005 0.00002 -0.00003 2.70756 R4 2.09531 -0.00001 -0.00002 -0.00002 -0.00003 2.09528 R5 2.66178 0.00001 -0.00002 0.00002 -0.00001 2.66177 R6 2.64720 -0.00001 0.00003 -0.00005 -0.00002 2.64719 R7 2.80366 -0.00001 -0.00003 -0.00001 -0.00004 2.80362 R8 2.65583 0.00002 0.00002 0.00005 0.00007 2.65590 R9 2.10315 0.00000 0.00001 0.00000 0.00000 2.10316 R10 2.08980 0.00000 0.00000 0.00002 0.00002 2.08982 R11 3.47979 0.00000 0.00001 0.00001 0.00003 3.47981 R12 2.05886 0.00000 0.00000 -0.00001 0.00000 2.05885 R13 2.63826 0.00000 -0.00002 0.00001 -0.00001 2.63825 R14 2.63726 0.00000 -0.00002 0.00001 -0.00001 2.63725 R15 2.05671 0.00000 0.00000 0.00001 0.00001 2.05672 R16 2.64464 0.00002 0.00000 0.00005 0.00006 2.64470 R17 2.05839 0.00000 0.00000 0.00001 0.00001 2.05840 R18 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R19 3.17299 0.00003 0.00017 0.00002 0.00019 3.17318 R20 2.76832 0.00003 -0.00003 0.00006 0.00003 2.76835 A1 1.96499 -0.00002 -0.00005 -0.00013 -0.00018 1.96481 A2 1.90093 0.00001 0.00008 0.00004 0.00012 1.90105 A3 1.97781 0.00000 0.00000 -0.00001 -0.00001 1.97781 A4 1.91531 0.00000 -0.00004 0.00005 0.00001 1.91532 A5 1.90226 0.00000 -0.00001 0.00000 -0.00002 1.90224 A6 1.79456 0.00000 0.00003 0.00007 0.00009 1.79465 A7 2.08060 0.00000 0.00004 -0.00004 0.00000 2.08061 A8 2.10686 -0.00001 -0.00004 0.00000 -0.00004 2.10682 A9 2.09505 0.00001 -0.00001 0.00004 0.00004 2.09509 A10 2.10385 0.00000 0.00006 -0.00003 0.00004 2.10390 A11 2.08230 -0.00001 0.00000 -0.00002 -0.00003 2.08227 A12 2.09661 0.00000 -0.00006 0.00005 -0.00001 2.09659 A13 1.91794 0.00001 0.00002 0.00013 0.00015 1.91809 A14 1.96189 0.00000 -0.00004 0.00002 -0.00002 1.96187 A15 1.98099 0.00002 0.00016 0.00001 0.00017 1.98117 A16 1.82827 0.00000 -0.00002 0.00000 -0.00001 1.82826 A17 1.89529 -0.00002 -0.00009 -0.00007 -0.00016 1.89513 A18 1.87202 -0.00001 -0.00006 -0.00010 -0.00016 1.87186 A19 2.09336 0.00000 -0.00001 -0.00001 -0.00002 2.09334 A20 2.09844 0.00000 0.00001 -0.00001 -0.00001 2.09844 A21 2.09138 0.00000 0.00000 0.00003 0.00003 2.09141 A22 2.09959 0.00000 0.00001 -0.00001 0.00000 2.09959 A23 2.09371 0.00000 -0.00001 0.00000 -0.00002 2.09369 A24 2.08985 0.00000 0.00001 0.00001 0.00002 2.08987 A25 2.09814 0.00000 0.00000 0.00000 0.00000 2.09814 A26 2.09223 0.00000 0.00001 0.00000 0.00001 2.09224 A27 2.09281 0.00000 -0.00001 0.00001 0.00000 2.09280 A28 2.09266 0.00000 0.00000 0.00000 0.00000 2.09266 A29 2.09522 0.00000 0.00001 -0.00001 0.00000 2.09523 A30 2.09529 0.00000 -0.00001 0.00001 0.00000 2.09528 A31 2.08415 0.00000 -0.00003 0.00005 0.00002 2.08417 A32 1.77643 -0.00001 -0.00001 -0.00002 -0.00002 1.77641 A33 1.80189 0.00000 -0.00002 -0.00002 -0.00004 1.80185 A34 1.91204 0.00001 0.00016 -0.00006 0.00010 1.91214 D1 -1.28902 0.00000 -0.00003 0.00026 0.00023 -1.28879 D2 1.89199 0.00000 -0.00005 0.00020 0.00014 1.89214 D3 0.83944 0.00000 -0.00006 0.00027 0.00021 0.83965 D4 -2.26273 0.00000 -0.00008 0.00021 0.00013 -2.26260 D5 2.82520 0.00001 0.00003 0.00037 0.00040 2.82560 D6 -0.27697 0.00001 0.00000 0.00031 0.00032 -0.27666 D7 -1.10395 0.00001 0.00003 0.00018 0.00021 -1.10374 D8 1.05436 -0.00001 0.00000 0.00008 0.00008 1.05444 D9 3.07657 0.00000 -0.00002 0.00014 0.00011 3.07668 D10 0.08563 -0.00001 -0.00020 -0.00033 -0.00054 0.08510 D11 -3.08730 -0.00001 -0.00014 -0.00029 -0.00043 -3.08773 D12 -3.09511 -0.00001 -0.00018 -0.00027 -0.00046 -3.09556 D13 0.01514 -0.00001 -0.00012 -0.00023 -0.00035 0.01479 D14 -0.03735 0.00000 0.00015 0.00011 0.00026 -0.03709 D15 3.10197 0.00000 0.00008 0.00028 0.00036 3.10233 D16 -3.13919 0.00000 0.00013 0.00005 0.00018 -3.13901 D17 0.00013 0.00000 0.00006 0.00022 0.00028 0.00040 D18 1.41727 0.00000 0.00051 -0.00001 0.00050 1.41777 D19 -2.83719 0.00001 0.00048 0.00009 0.00057 -2.83662 D20 -0.70866 0.00000 0.00049 -0.00001 0.00048 -0.70819 D21 -1.69272 0.00000 0.00045 -0.00005 0.00040 -1.69233 D22 0.33600 0.00001 0.00041 0.00005 0.00047 0.33647 D23 2.46453 0.00000 0.00043 -0.00005 0.00037 2.46490 D24 -0.01734 0.00000 0.00009 0.00007 0.00016 -0.01717 D25 3.13290 0.00000 0.00003 0.00025 0.00029 3.13319 D26 3.09305 0.00000 0.00015 0.00011 0.00027 3.09331 D27 -0.03990 0.00001 0.00010 0.00029 0.00039 -0.03951 D28 0.41588 0.00000 -0.00046 0.00036 -0.00010 0.41578 D29 2.39849 0.00000 -0.00030 0.00028 -0.00002 2.39848 D30 -1.72263 -0.00001 -0.00053 0.00025 -0.00029 -1.72292 D31 0.25999 -0.00001 -0.00038 0.00017 -0.00021 0.25978 D32 2.59364 0.00000 -0.00045 0.00032 -0.00012 2.59352 D33 -1.70692 0.00000 -0.00029 0.00025 -0.00004 -1.70697 D34 -0.01336 0.00000 0.00004 -0.00005 -0.00001 -0.01337 D35 3.13415 0.00000 0.00003 -0.00006 -0.00002 3.13412 D36 3.12597 0.00000 -0.00003 0.00012 0.00009 3.12605 D37 -0.00971 0.00000 -0.00003 0.00011 0.00008 -0.00964 D38 0.00425 0.00000 0.00000 0.00010 0.00010 0.00435 D39 -3.13595 0.00000 0.00000 0.00018 0.00018 -3.13576 D40 3.13721 0.00000 0.00006 -0.00008 -0.00002 3.13719 D41 -0.00298 0.00000 0.00006 0.00000 0.00006 -0.00292 D42 0.01119 0.00000 -0.00007 -0.00011 -0.00018 0.01101 D43 -3.13631 0.00000 -0.00007 -0.00010 -0.00017 -3.13648 D44 -3.13180 0.00000 -0.00006 -0.00020 -0.00026 -3.13206 D45 0.00388 0.00000 -0.00006 -0.00019 -0.00025 0.00363 D46 0.46610 -0.00001 0.00023 -0.00045 -0.00023 0.46587 D47 -1.43293 0.00000 0.00020 -0.00041 -0.00020 -1.43313 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001342 0.001800 YES RMS Displacement 0.000354 0.001200 YES Predicted change in Energy=-3.433696D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5023 -DE/DX = 0.0 ! ! R2 R(1,6) 1.107 -DE/DX = 0.0 ! ! R3 R(1,15) 1.4328 -DE/DX = 0.0 ! ! R4 R(1,16) 1.1088 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4086 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4008 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4836 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4054 -DE/DX = 0.0 ! ! R9 R(4,9) 1.1129 -DE/DX = 0.0 ! ! R10 R(4,17) 1.1059 -DE/DX = 0.0 ! ! R11 R(4,18) 1.8414 -DE/DX = 0.0 ! ! R12 R(5,7) 1.0895 -DE/DX = 0.0 ! ! R13 R(7,11) 1.3961 -DE/DX = 0.0 ! ! R14 R(8,10) 1.3956 -DE/DX = 0.0 ! ! R15 R(8,12) 1.0884 -DE/DX = 0.0 ! ! R16 R(10,11) 1.3995 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0893 -DE/DX = 0.0 ! ! R18 R(11,14) 1.0884 -DE/DX = 0.0 ! ! R19 R(15,18) 1.6791 -DE/DX = 0.0 ! ! R20 R(18,19) 1.4649 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.5857 -DE/DX = 0.0 ! ! A2 A(2,1,15) 108.915 -DE/DX = 0.0 ! ! A3 A(2,1,16) 113.3203 -DE/DX = 0.0 ! ! A4 A(6,1,15) 109.739 -DE/DX = 0.0 ! ! A5 A(6,1,16) 108.9913 -DE/DX = 0.0 ! ! A6 A(15,1,16) 102.8206 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.2098 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.7142 -DE/DX = 0.0 ! ! A9 A(3,2,7) 120.0375 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.5419 -DE/DX = 0.0 ! ! A11 A(2,3,8) 119.3069 -DE/DX = 0.0 ! ! A12 A(4,3,8) 120.1267 -DE/DX = 0.0 ! ! A13 A(3,4,9) 109.89 -DE/DX = 0.0 ! ! A14 A(3,4,17) 112.4078 -DE/DX = 0.0 ! ! A15 A(3,4,18) 113.5026 -DE/DX = 0.0 ! ! A16 A(9,4,17) 104.7524 -DE/DX = 0.0 ! ! A17 A(9,4,18) 108.5922 -DE/DX = 0.0 ! ! A18 A(17,4,18) 107.2588 -DE/DX = 0.0 ! ! A19 A(2,7,5) 119.9406 -DE/DX = 0.0 ! ! A20 A(2,7,11) 120.2319 -DE/DX = 0.0 ! ! A21 A(5,7,11) 119.8274 -DE/DX = 0.0 ! ! A22 A(3,8,10) 120.2979 -DE/DX = 0.0 ! ! A23 A(3,8,12) 119.9608 -DE/DX = 0.0 ! ! A24 A(10,8,12) 119.7395 -DE/DX = 0.0 ! ! A25 A(8,10,11) 120.2147 -DE/DX = 0.0 ! ! A26 A(8,10,13) 119.8762 -DE/DX = 0.0 ! ! A27 A(11,10,13) 119.9091 -DE/DX = 0.0 ! ! A28 A(7,11,10) 119.9006 -DE/DX = 0.0 ! ! A29 A(7,11,14) 120.0475 -DE/DX = 0.0 ! ! A30 A(10,11,14) 120.0511 -DE/DX = 0.0 ! ! A31 A(1,15,18) 119.4129 -DE/DX = 0.0 ! ! A32 A(4,18,15) 101.782 -DE/DX = 0.0 ! ! A33 A(4,18,19) 103.2409 -DE/DX = 0.0 ! ! A34 A(15,18,19) 109.5518 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -73.8554 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 108.4032 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) 48.0966 -DE/DX = 0.0 ! ! D4 D(15,1,2,7) -129.6447 -DE/DX = 0.0 ! ! D5 D(16,1,2,3) 161.8721 -DE/DX = 0.0 ! ! D6 D(16,1,2,7) -15.8692 -DE/DX = 0.0 ! ! D7 D(2,1,15,18) -63.2515 -DE/DX = 0.0 ! ! D8 D(6,1,15,18) 60.4103 -DE/DX = 0.0 ! ! D9 D(16,1,15,18) 176.2743 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 4.9065 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) -176.8892 -DE/DX = 0.0 ! ! D12 D(7,2,3,4) -177.3366 -DE/DX = 0.0 ! ! D13 D(7,2,3,8) 0.8677 -DE/DX = 0.0 ! ! D14 D(1,2,7,5) -2.1399 -DE/DX = 0.0 ! ! D15 D(1,2,7,11) 177.7299 -DE/DX = 0.0 ! ! D16 D(3,2,7,5) -179.8626 -DE/DX = 0.0 ! ! D17 D(3,2,7,11) 0.0072 -DE/DX = 0.0 ! ! D18 D(2,3,4,9) 81.2037 -DE/DX = 0.0 ! ! D19 D(2,3,4,17) -162.5588 -DE/DX = 0.0 ! ! D20 D(2,3,4,18) -40.6034 -DE/DX = 0.0 ! ! D21 D(8,3,4,9) -96.9858 -DE/DX = 0.0 ! ! D22 D(8,3,4,17) 19.2516 -DE/DX = 0.0 ! ! D23 D(8,3,4,18) 141.2071 -DE/DX = 0.0 ! ! D24 D(2,3,8,10) -0.9933 -DE/DX = 0.0 ! ! D25 D(2,3,8,12) 179.5021 -DE/DX = 0.0 ! ! D26 D(4,3,8,10) 177.2185 -DE/DX = 0.0 ! ! D27 D(4,3,8,12) -2.2861 -DE/DX = 0.0 ! ! D28 D(3,4,18,15) 23.828 -DE/DX = 0.0 ! ! D29 D(3,4,18,19) 137.4236 -DE/DX = 0.0 ! ! D30 D(9,4,18,15) -98.6994 -DE/DX = 0.0 ! ! D31 D(9,4,18,19) 14.8962 -DE/DX = 0.0 ! ! D32 D(17,4,18,15) 148.6049 -DE/DX = 0.0 ! ! D33 D(17,4,18,19) -97.7996 -DE/DX = 0.0 ! ! D34 D(2,7,11,10) -0.7653 -DE/DX = 0.0 ! ! D35 D(2,7,11,14) 179.5735 -DE/DX = 0.0 ! ! D36 D(5,7,11,10) 179.1047 -DE/DX = 0.0 ! ! D37 D(5,7,11,14) -0.5566 -DE/DX = 0.0 ! ! D38 D(3,8,10,11) 0.2433 -DE/DX = 0.0 ! ! D39 D(3,8,10,13) -179.6765 -DE/DX = 0.0 ! ! D40 D(12,8,10,11) 179.749 -DE/DX = 0.0 ! ! D41 D(12,8,10,13) -0.1708 -DE/DX = 0.0 ! ! D42 D(8,10,11,7) 0.6414 -DE/DX = 0.0 ! ! D43 D(8,10,11,14) -179.6974 -DE/DX = 0.0 ! ! D44 D(13,10,11,7) -179.4388 -DE/DX = 0.0 ! ! D45 D(13,10,11,14) 0.2224 -DE/DX = 0.0 ! ! D46 D(1,15,18,4) 26.7054 -DE/DX = 0.0 ! ! D47 D(1,15,18,19) -82.1009 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.259715 1.652944 0.298617 2 6 0 -0.888858 0.693826 0.165451 3 6 0 -0.624118 -0.686024 0.065704 4 6 0 0.761319 -1.199541 0.200005 5 1 0 -2.409939 2.229776 0.167859 6 1 0 0.720638 1.627215 1.304767 7 6 0 -2.207163 1.161949 0.092768 8 6 0 -1.692146 -1.579388 -0.125048 9 1 0 1.032231 -1.281086 1.276386 10 6 0 -3.002912 -1.105263 -0.193863 11 6 0 -3.263194 0.264949 -0.078413 12 1 0 -1.498930 -2.646955 -0.211673 13 1 0 -3.825972 -1.804316 -0.336595 14 1 0 -4.286939 0.631324 -0.127536 15 8 0 1.244825 1.338437 -0.693120 16 1 0 -0.011601 2.699518 0.052677 17 1 0 0.870690 -2.226094 -0.196459 18 16 0 2.018105 -0.151162 -0.643931 19 8 0 3.117387 -0.101182 0.323077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502284 0.000000 3 C 2.511211 1.408554 0.000000 4 C 2.897931 2.511796 1.483635 0.000000 5 H 2.734389 2.161674 3.420743 4.670988 0.000000 6 H 1.107000 2.181681 2.948682 3.035244 3.384694 7 C 2.523675 1.400839 2.433468 3.794736 1.089501 8 C 3.799634 2.428408 1.405407 2.503884 3.887255 9 H 3.187686 2.970696 2.136198 1.112941 5.040190 10 C 4.300578 2.799117 2.429361 3.785955 3.406603 11 C 3.805203 2.425052 2.808886 4.291731 2.156209 12 H 4.673581 3.416904 2.165060 2.715366 4.975589 13 H 5.389711 3.888369 3.415303 4.657997 4.305058 14 H 4.679464 3.411262 3.897308 5.379988 2.483030 15 O 1.432795 2.388571 2.857832 2.733639 3.859154 16 H 1.108790 2.192052 3.440529 3.977659 2.446620 17 H 3.957945 3.428254 2.162174 1.105873 5.545271 18 S 2.689820 3.133614 2.787652 1.841423 5.092685 19 O 3.353185 4.087405 3.795674 2.602421 6.000732 6 7 8 9 10 6 H 0.000000 7 C 3.202723 0.000000 8 C 4.260070 2.797787 0.000000 9 H 2.925083 4.226469 3.078186 0.000000 10 C 4.855631 2.419839 1.395578 4.298246 0.000000 11 C 4.431690 1.396106 2.423210 4.761972 1.399484 12 H 5.049219 3.886132 1.088364 3.238317 2.153856 13 H 5.927997 3.406409 2.156052 5.145640 1.089255 14 H 5.302747 2.157676 3.408842 5.824249 2.160754 15 O 2.085598 3.544713 4.178780 3.284212 4.925870 16 H 1.803812 2.680712 4.600527 4.293280 4.846140 17 H 4.138138 4.586466 2.644137 1.757386 4.032501 18 S 2.939978 4.485519 4.009368 2.436451 5.130642 19 O 3.113757 5.477169 5.051486 2.578536 6.223621 11 12 13 14 15 11 C 0.000000 12 H 3.407282 0.000000 13 H 2.159916 2.478058 0.000000 14 H 1.088439 4.304322 2.487678 0.000000 15 O 4.674663 4.862441 5.976370 5.605383 0.000000 16 H 4.064131 5.555790 5.914853 4.752728 1.996838 17 H 4.827860 2.406753 4.717645 5.896671 3.618360 18 S 5.327765 4.334210 6.081169 6.374366 1.679073 19 O 6.403675 5.298802 7.179559 7.454104 2.571312 16 17 18 19 16 H 0.000000 17 H 5.010205 0.000000 18 S 3.568101 2.412911 0.000000 19 O 4.208040 3.135732 1.464931 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 0.426646 1.614735 0.371915 2 6 0 -0.779351 0.731305 0.223650 3 6 0 -0.605274 -0.665160 0.163575 4 6 0 0.737675 -1.266400 0.353768 5 1 0 -2.192844 2.364801 0.142663 6 1 0 0.853908 1.583148 1.392650 7 6 0 -2.060288 1.284309 0.098204 8 6 0 -1.724760 -1.489789 -0.041131 9 1 0 0.969545 -1.339267 1.439845 10 6 0 -2.997892 -0.931204 -0.162606 11 6 0 -3.168652 0.455736 -0.086480 12 1 0 -1.601369 -2.569669 -0.097428 13 1 0 -3.861452 -1.577157 -0.315856 14 1 0 -4.163410 0.888200 -0.176646 15 8 0 1.418091 1.210932 -0.580387 16 1 0 0.234089 2.670684 0.093871 17 1 0 0.789658 -2.307417 -0.015742 18 16 0 2.087382 -0.325223 -0.472862 19 8 0 3.157550 -0.324800 0.527519 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255428 0.6886007 0.5673503 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16078 -1.11126 -1.07100 -1.00381 -0.98288 Alpha occ. eigenvalues -- -0.91674 -0.87001 -0.80693 -0.78787 -0.71640 Alpha occ. eigenvalues -- -0.65332 -0.62095 -0.60932 -0.58625 -0.56339 Alpha occ. eigenvalues -- -0.54423 -0.53560 -0.52806 -0.51842 -0.49443 Alpha occ. eigenvalues -- -0.47520 -0.46837 -0.45467 -0.44917 -0.40691 Alpha occ. eigenvalues -- -0.39930 -0.36565 -0.35815 -0.32691 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01080 0.03007 0.04476 Alpha virt. eigenvalues -- 0.08389 0.11187 0.12387 0.13384 0.15742 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17406 0.17636 0.18300 Alpha virt. eigenvalues -- 0.19065 0.19571 0.19953 0.20470 0.20771 Alpha virt. eigenvalues -- 0.20975 0.21367 0.21553 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22963 0.23365 0.26552 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16078 -1.11126 -1.07100 -1.00381 -0.98288 1 1 C 1S 0.16108 0.18111 0.35697 -0.09945 -0.26655 2 1PX 0.04583 -0.04943 0.10908 -0.02860 0.18790 3 1PY -0.07159 -0.05002 -0.06435 -0.03237 0.00290 4 1PZ -0.03865 -0.02530 -0.10941 0.04078 -0.06858 5 2 C 1S 0.13605 0.38616 0.06605 -0.01068 -0.39831 6 1PX 0.04638 -0.06545 0.14801 0.11088 -0.00913 7 1PY -0.02672 -0.06334 0.06624 -0.16874 -0.10192 8 1PZ -0.00316 -0.01562 0.00178 0.01143 -0.01944 9 3 C 1S 0.15794 0.36642 -0.05447 0.40559 -0.04527 10 1PX 0.04854 -0.09681 0.08981 0.10181 -0.07736 11 1PY 0.02177 0.06030 0.05205 -0.11164 -0.16549 12 1PZ 0.00248 -0.00854 0.00770 0.01293 -0.02788 13 4 C 1S 0.23185 0.08732 -0.01224 0.44146 -0.02784 14 1PX 0.04993 -0.09981 -0.01380 -0.11241 0.00170 15 1PY 0.07260 0.02398 0.02893 0.01409 -0.02587 16 1PZ -0.02524 -0.00380 -0.00259 -0.01313 -0.01614 17 5 H 1S 0.01368 0.09939 -0.02197 -0.12624 -0.12387 18 6 H 1S 0.07071 0.06272 0.13005 -0.02911 -0.11224 19 7 C 1S 0.04605 0.33289 -0.11003 -0.30106 -0.25342 20 1PX 0.02292 0.03504 0.06219 0.06711 -0.15213 21 1PY -0.01832 -0.11932 0.06337 0.03182 -0.03080 22 1PZ 0.00044 -0.00348 0.00728 0.01176 -0.02350 23 8 C 1S 0.05806 0.32382 -0.18362 0.18944 0.29214 24 1PX 0.02541 -0.00044 0.03879 0.16876 -0.10616 25 1PY 0.02355 0.12510 -0.04904 -0.00470 0.00590 26 1PZ 0.00427 0.00912 -0.00018 0.02324 -0.01415 27 9 H 1S 0.09757 0.02880 -0.01007 0.17639 -0.02084 28 10 C 1S 0.02878 0.30697 -0.21956 -0.15102 0.36050 29 1PX 0.01697 0.09889 -0.04656 0.06042 0.04431 30 1PY 0.00711 0.06950 -0.03946 -0.11449 -0.02416 31 1PZ 0.00255 0.01737 -0.00896 0.00019 0.00382 32 11 C 1S 0.02683 0.30639 -0.20263 -0.33285 0.12032 33 1PX 0.01671 0.11472 -0.04471 -0.04996 -0.05322 34 1PY -0.00480 -0.04467 0.04222 -0.01896 -0.15163 35 1PZ 0.00145 0.01052 -0.00318 -0.00640 -0.01727 36 12 H 1S 0.01994 0.09408 -0.05956 0.10090 0.12471 37 13 H 1S 0.00603 0.08676 -0.07203 -0.05851 0.15377 38 14 H 1S 0.00538 0.08615 -0.06563 -0.13328 0.04945 39 15 O 1S 0.32453 0.07917 0.59711 -0.20642 0.41889 40 1PX -0.00065 -0.07351 -0.13738 0.01270 0.07844 41 1PY -0.12123 0.02228 -0.00700 -0.02894 -0.08761 42 1PZ 0.09600 0.03308 0.14164 -0.03829 -0.01341 43 16 H 1S 0.04341 0.06847 0.13033 -0.06316 -0.12688 44 17 H 1S 0.07884 0.03203 -0.02007 0.19529 0.00352 45 18 S 1S 0.57420 -0.15239 -0.08842 0.02188 0.06611 46 1PX 0.05120 -0.11358 -0.18568 -0.14056 -0.07118 47 1PY 0.06745 0.00451 0.12770 -0.09948 0.12191 48 1PZ 0.23573 -0.07901 -0.09894 -0.00691 -0.05461 49 1D 0 -0.00364 -0.00592 -0.01744 -0.00588 -0.01521 50 1D+1 0.04778 -0.02847 -0.03678 -0.02840 -0.00841 51 1D-1 -0.00689 0.00250 0.00417 -0.00692 -0.00315 52 1D+2 0.02412 -0.01125 -0.02690 -0.00095 -0.02387 53 1D-2 -0.00735 0.00012 -0.01543 0.01635 -0.01552 54 19 O 1S 0.47028 -0.24416 -0.33623 -0.18695 -0.13307 55 1PX -0.21761 0.08181 0.08827 0.02087 0.01675 56 1PY 0.00865 0.00111 0.02110 -0.02017 0.02144 57 1PZ -0.16651 0.07855 0.09285 0.04593 0.01480 6 7 8 9 10 O O O O O Eigenvalues -- -0.91674 -0.87001 -0.80693 -0.78787 -0.71640 1 1 C 1S 0.31063 0.33301 -0.01346 0.07130 0.21297 2 1PX 0.00174 0.02239 -0.18107 -0.04604 0.06382 3 1PY 0.03847 0.07004 -0.11168 0.11507 0.06742 4 1PZ 0.00341 0.05448 0.10457 0.03123 0.19294 5 2 C 1S 0.05674 -0.17348 0.25412 -0.09600 -0.17859 6 1PX 0.13364 0.18468 0.06771 -0.15518 0.13896 7 1PY 0.02209 0.13585 -0.00423 0.31348 -0.07399 8 1PZ 0.01774 0.03732 0.02033 -0.00029 0.03962 9 3 C 1S 0.03799 -0.19597 -0.10113 -0.27452 0.12803 10 1PX -0.16199 0.19741 0.00128 -0.07476 -0.12837 11 1PY -0.00854 -0.07623 0.25825 -0.21601 -0.11417 12 1PZ -0.01768 0.03071 -0.00463 -0.03360 -0.04577 13 4 C 1S -0.28663 0.31374 -0.14192 0.07445 -0.24169 14 1PX -0.05836 0.08870 0.14998 0.15343 -0.05036 15 1PY -0.01345 -0.04468 0.14044 -0.10893 0.12968 16 1PZ 0.02105 0.02323 -0.06152 -0.02968 -0.11089 17 5 H 1S -0.12457 -0.03935 -0.11003 0.23385 -0.02784 18 6 H 1S 0.13600 0.17823 0.01075 0.03750 0.21804 19 7 C 1S -0.28706 -0.14612 -0.15196 0.30061 -0.08863 20 1PX 0.13716 -0.12520 0.20324 0.07307 -0.25775 21 1PY 0.02351 0.02715 -0.04595 0.17447 -0.01072 22 1PZ 0.01761 -0.01253 0.02565 0.01944 -0.02298 23 8 C 1S 0.32381 -0.12606 -0.09553 0.30200 0.15637 24 1PX -0.07455 -0.14314 -0.21460 -0.09918 0.21979 25 1PY -0.00020 -0.05844 0.04705 -0.17916 0.00729 26 1PZ -0.00824 -0.02001 -0.03032 -0.02782 0.02226 27 9 H 1S -0.11915 0.16349 -0.08569 0.03899 -0.18528 28 10 C 1S 0.17639 0.28048 0.23758 -0.01772 -0.21938 29 1PX 0.10663 -0.14619 -0.04374 0.16229 0.08415 30 1PY -0.16704 0.07095 -0.06227 -0.24043 0.11839 31 1PZ 0.00222 -0.01262 -0.01126 0.00247 0.01733 32 11 C 1S -0.28155 0.24817 -0.14402 -0.21350 0.20147 33 1PX -0.03765 -0.12612 -0.02550 0.12817 -0.07099 34 1PY -0.14869 -0.12471 -0.20588 0.14113 0.16119 35 1PZ -0.01421 -0.02351 -0.01605 0.02451 0.00493 36 12 H 1S 0.14144 -0.02964 -0.08508 0.23684 0.07991 37 13 H 1S 0.08700 0.16956 0.14886 0.00054 -0.18704 38 14 H 1S -0.13968 0.15053 -0.09796 -0.13265 0.17186 39 15 O 1S -0.08162 -0.24096 -0.18907 -0.03720 -0.21668 40 1PX -0.12562 -0.14561 0.12040 0.04660 0.07210 41 1PY 0.17261 0.12117 -0.27941 -0.04145 -0.12825 42 1PZ 0.09061 0.11301 -0.06052 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8 C 1S 1.10880 24 1PX 0.98438 25 1PY 1.07204 26 1PZ 1.04234 27 9 H 1S 0.79085 28 10 C 1S 1.10525 29 1PX 1.02440 30 1PY 1.00303 31 1PZ 0.97849 32 11 C 1S 1.10529 33 1PX 1.05164 34 1PY 0.99162 35 1PZ 1.01818 36 12 H 1S 0.84641 37 13 H 1S 0.85412 38 14 H 1S 0.84914 39 15 O 1S 1.86896 40 1PX 1.59204 41 1PY 1.50873 42 1PZ 1.58906 43 16 H 1S 0.84541 44 17 H 1S 0.81136 45 18 S 1S 1.83798 46 1PX 0.77482 47 1PY 0.76273 48 1PZ 1.04884 49 1D 0 0.08565 50 1D+1 0.07037 51 1D-1 0.03366 52 1D+2 0.06081 53 1D-2 0.10476 54 19 O 1S 1.88504 55 1PX 1.49442 56 1PY 1.70009 57 1PZ 1.62407 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.020737 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.100427 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904318 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.611942 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.851097 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861589 7 C 0.000000 0.000000 0.000000 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3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.854125 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.849141 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.558797 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.845409 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.811365 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.779622 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 S 0.000000 19 O 6.703612 Mulliken charges: 1 1 C -0.020737 2 C -0.100427 3 C 0.095682 4 C -0.611942 5 H 0.148903 6 H 0.138411 7 C -0.125109 8 C -0.207559 9 H 0.209153 10 C -0.111170 11 C -0.166725 12 H 0.153589 13 H 0.145875 14 H 0.150859 15 O -0.558797 16 H 0.154591 17 H 0.188635 18 S 1.220378 19 O -0.703612 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.272265 2 C -0.100427 3 C 0.095682 4 C -0.214154 7 C 0.023794 8 C -0.053969 10 C 0.034705 11 C -0.015866 15 O -0.558797 18 S 1.220378 19 O -0.703612 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9704 Y= -0.9223 Z= -0.8320 Tot= 4.1602 N-N= 3.411042502124D+02 E-N=-6.104258238659D+02 KE=-3.436865789126D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160781 -0.937692 2 O -1.111257 -1.081567 3 O -1.071002 -0.934240 4 O -1.003805 -0.991754 5 O -0.982880 -0.937136 6 O -0.916738 -0.877253 7 O -0.870011 -0.845279 8 O -0.806927 -0.725401 9 O -0.787869 -0.763315 10 O -0.716404 -0.688462 11 O -0.653318 -0.584969 12 O -0.620950 -0.557352 13 O -0.609321 -0.553356 14 O -0.586247 -0.580606 15 O -0.563390 -0.506690 16 O -0.544230 -0.498970 17 O -0.535603 -0.487312 18 O -0.528058 -0.495977 19 O -0.518423 -0.443269 20 O -0.494426 -0.437666 21 O -0.475198 -0.434425 22 O -0.468373 -0.425728 23 O -0.454665 -0.354899 24 O -0.449174 -0.417629 25 O -0.406910 -0.288818 26 O -0.399304 -0.284467 27 O -0.365652 -0.389255 28 O -0.358151 -0.384333 29 O -0.326908 -0.276508 30 V -0.004158 -0.254746 31 V -0.001276 -0.276125 32 V 0.010803 -0.144311 33 V 0.030074 -0.154857 34 V 0.044758 -0.118409 35 V 0.083892 -0.235332 36 V 0.111871 -0.148596 37 V 0.123874 -0.198466 38 V 0.133840 -0.196895 39 V 0.157424 -0.230065 40 V 0.164693 -0.216540 41 V 0.169261 -0.171503 42 V 0.174057 -0.205550 43 V 0.176357 -0.223954 44 V 0.183002 -0.226148 45 V 0.190646 -0.240628 46 V 0.195711 -0.245635 47 V 0.199530 -0.257288 48 V 0.204695 -0.250323 49 V 0.207709 -0.124591 50 V 0.209752 -0.209773 51 V 0.213674 -0.151264 52 V 0.215528 -0.228885 53 V 0.218251 -0.228646 54 V 0.221878 -0.191964 55 V 0.229628 -0.122918 56 V 0.233646 -0.106207 57 V 0.265520 -0.030352 Total kinetic energy from orbitals=-3.436865789126D+01 1|1| IMPERIAL COLLEGE-CHWS-272|FOpt|RPM6|ZDO|C8H8O2S1|AD5215|29-Nov-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine gfprint pop=full||Title Card Required||0,1|C,0.2597149101,1.6529440702,0.2986 173099|C,-0.8888575851,0.6938264901,0.1654508408|C,-0.6241181102,-0.68 60240684,0.0657039226|C,0.7613194878,-1.1995412962,0.2000049813|H,-2.4 099387526,2.2297760032,0.1678589882|H,0.7206379026,1.6272152172,1.3047 672669|C,-2.2071630156,1.1619485147,0.0927675445|C,-1.6921458273,-1.57 93875233,-0.1250479265|H,1.0322307668,-1.2810856601,1.2763855301|C,-3. 0029118681,-1.1052626595,-0.1938632443|C,-3.2631938284,0.2649491459,-0 .078413284|H,-1.4989303333,-2.6469551999,-0.2116731994|H,-3.8259722596 ,-1.8043164024,-0.3365950022|H,-4.2869394872,0.6313240496,-0.127536267 8|O,1.2448254026,1.3384366508,-0.6931202762|H,-0.0116011555,2.69951762 59,0.0526771857|H,0.8706903445,-2.2260941316,-0.1964586285|S,2.0181053 371,-0.151161679,-0.6439313642|O,3.1173870714,-0.1011821473,0.32307662 31||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0789678|RMSD=6.990e-009|R MSF=1.418e-005|Dipole=-1.5441243,-0.4598039,-0.2884015|PG=C01 [X(C8H8O 2S1)]||@ NO HUMAN INVESTIGATION CAN BECOME REAL SCIENCE WITHOUT GOING THROUGH MATHEMATICAL PEOPLE. -- LEONARDO DA VINCI, IN "PENSIERI" CA. 1492 Job cpu time: 0 days 0 hours 6 minutes 49.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 29 15:45:03 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\xylelene_pm6_nosym.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.2597149101,1.6529440702,0.2986173099 C,0,-0.8888575851,0.6938264901,0.1654508408 C,0,-0.6241181102,-0.6860240684,0.0657039226 C,0,0.7613194878,-1.1995412962,0.2000049813 H,0,-2.4099387526,2.2297760032,0.1678589882 H,0,0.7206379026,1.6272152172,1.3047672669 C,0,-2.2071630156,1.1619485147,0.0927675445 C,0,-1.6921458273,-1.5793875233,-0.1250479265 H,0,1.0322307668,-1.2810856601,1.2763855301 C,0,-3.0029118681,-1.1052626595,-0.1938632443 C,0,-3.2631938284,0.2649491459,-0.078413284 H,0,-1.4989303333,-2.6469551999,-0.2116731994 H,0,-3.8259722596,-1.8043164024,-0.3365950022 H,0,-4.2869394872,0.6313240496,-0.1275362678 O,0,1.2448254026,1.3384366508,-0.6931202762 H,0,-0.0116011555,2.6995176259,0.0526771857 H,0,0.8706903445,-2.2260941316,-0.1964586285 S,0,2.0181053371,-0.151161679,-0.6439313642 O,0,3.1173870714,-0.1011821473,0.3230766231 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5023 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.107 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.4328 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.1088 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4086 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.4008 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4836 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.4054 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.1129 calculate D2E/DX2 analytically ! ! R10 R(4,17) 1.1059 calculate D2E/DX2 analytically ! ! R11 R(4,18) 1.8414 calculate D2E/DX2 analytically ! ! R12 R(5,7) 1.0895 calculate D2E/DX2 analytically ! ! R13 R(7,11) 1.3961 calculate D2E/DX2 analytically ! ! R14 R(8,10) 1.3956 calculate D2E/DX2 analytically ! ! R15 R(8,12) 1.0884 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.3995 calculate D2E/DX2 analytically ! ! R17 R(10,13) 1.0893 calculate D2E/DX2 analytically ! ! R18 R(11,14) 1.0884 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.6791 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.4649 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 112.5857 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 108.915 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 113.3203 calculate D2E/DX2 analytically ! ! A4 A(6,1,15) 109.739 calculate D2E/DX2 analytically ! ! A5 A(6,1,16) 108.9913 calculate D2E/DX2 analytically ! ! A6 A(15,1,16) 102.8206 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 119.2098 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 120.7142 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 120.0375 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 120.5419 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 119.3069 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 120.1267 calculate D2E/DX2 analytically ! ! A13 A(3,4,9) 109.89 calculate D2E/DX2 analytically ! ! A14 A(3,4,17) 112.4078 calculate D2E/DX2 analytically ! ! A15 A(3,4,18) 113.5026 calculate D2E/DX2 analytically ! ! A16 A(9,4,17) 104.7524 calculate D2E/DX2 analytically ! ! A17 A(9,4,18) 108.5922 calculate D2E/DX2 analytically ! ! A18 A(17,4,18) 107.2588 calculate D2E/DX2 analytically ! ! A19 A(2,7,5) 119.9406 calculate D2E/DX2 analytically ! ! A20 A(2,7,11) 120.2319 calculate D2E/DX2 analytically ! ! A21 A(5,7,11) 119.8274 calculate D2E/DX2 analytically ! ! A22 A(3,8,10) 120.2979 calculate D2E/DX2 analytically ! ! A23 A(3,8,12) 119.9608 calculate D2E/DX2 analytically ! ! A24 A(10,8,12) 119.7395 calculate D2E/DX2 analytically ! ! A25 A(8,10,11) 120.2147 calculate D2E/DX2 analytically ! ! A26 A(8,10,13) 119.8762 calculate D2E/DX2 analytically ! ! A27 A(11,10,13) 119.9091 calculate D2E/DX2 analytically ! ! A28 A(7,11,10) 119.9006 calculate D2E/DX2 analytically ! ! A29 A(7,11,14) 120.0475 calculate D2E/DX2 analytically ! ! A30 A(10,11,14) 120.0511 calculate D2E/DX2 analytically ! ! A31 A(1,15,18) 119.4129 calculate D2E/DX2 analytically ! ! A32 A(4,18,15) 101.782 calculate D2E/DX2 analytically ! ! A33 A(4,18,19) 103.2409 calculate D2E/DX2 analytically ! ! A34 A(15,18,19) 109.5518 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -73.8554 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) 108.4032 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) 48.0966 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,7) -129.6447 calculate D2E/DX2 analytically ! ! D5 D(16,1,2,3) 161.8721 calculate D2E/DX2 analytically ! ! D6 D(16,1,2,7) -15.8692 calculate D2E/DX2 analytically ! ! D7 D(2,1,15,18) -63.2515 calculate D2E/DX2 analytically ! ! D8 D(6,1,15,18) 60.4103 calculate D2E/DX2 analytically ! ! D9 D(16,1,15,18) 176.2743 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) 4.9065 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,8) -176.8892 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,4) -177.3366 calculate D2E/DX2 analytically ! ! D13 D(7,2,3,8) 0.8677 calculate D2E/DX2 analytically ! ! D14 D(1,2,7,5) -2.1399 calculate D2E/DX2 analytically ! ! D15 D(1,2,7,11) 177.7299 calculate D2E/DX2 analytically ! ! D16 D(3,2,7,5) -179.8626 calculate D2E/DX2 analytically ! ! D17 D(3,2,7,11) 0.0072 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,9) 81.2037 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,17) -162.5588 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,18) -40.6034 calculate D2E/DX2 analytically ! ! D21 D(8,3,4,9) -96.9858 calculate D2E/DX2 analytically ! ! D22 D(8,3,4,17) 19.2516 calculate D2E/DX2 analytically ! ! D23 D(8,3,4,18) 141.2071 calculate D2E/DX2 analytically ! ! D24 D(2,3,8,10) -0.9933 calculate D2E/DX2 analytically ! ! D25 D(2,3,8,12) 179.5021 calculate D2E/DX2 analytically ! ! D26 D(4,3,8,10) 177.2185 calculate D2E/DX2 analytically ! ! D27 D(4,3,8,12) -2.2861 calculate D2E/DX2 analytically ! ! D28 D(3,4,18,15) 23.828 calculate D2E/DX2 analytically ! ! D29 D(3,4,18,19) 137.4236 calculate D2E/DX2 analytically ! ! D30 D(9,4,18,15) -98.6994 calculate D2E/DX2 analytically ! ! D31 D(9,4,18,19) 14.8962 calculate D2E/DX2 analytically ! ! D32 D(17,4,18,15) 148.6049 calculate D2E/DX2 analytically ! ! D33 D(17,4,18,19) -97.7996 calculate D2E/DX2 analytically ! ! D34 D(2,7,11,10) -0.7653 calculate D2E/DX2 analytically ! ! D35 D(2,7,11,14) 179.5735 calculate D2E/DX2 analytically ! ! D36 D(5,7,11,10) 179.1047 calculate D2E/DX2 analytically ! ! D37 D(5,7,11,14) -0.5566 calculate D2E/DX2 analytically ! ! D38 D(3,8,10,11) 0.2433 calculate D2E/DX2 analytically ! ! D39 D(3,8,10,13) -179.6765 calculate D2E/DX2 analytically ! ! D40 D(12,8,10,11) 179.749 calculate D2E/DX2 analytically ! ! D41 D(12,8,10,13) -0.1708 calculate D2E/DX2 analytically ! ! D42 D(8,10,11,7) 0.6414 calculate D2E/DX2 analytically ! ! D43 D(8,10,11,14) -179.6974 calculate D2E/DX2 analytically ! ! D44 D(13,10,11,7) -179.4388 calculate D2E/DX2 analytically ! ! D45 D(13,10,11,14) 0.2224 calculate D2E/DX2 analytically ! ! D46 D(1,15,18,4) 26.7054 calculate D2E/DX2 analytically ! ! D47 D(1,15,18,19) -82.1009 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 0.259715 1.652944 0.298617 2 6 0 -0.888858 0.693826 0.165451 3 6 0 -0.624118 -0.686024 0.065704 4 6 0 0.761319 -1.199541 0.200005 5 1 0 -2.409939 2.229776 0.167859 6 1 0 0.720638 1.627215 1.304767 7 6 0 -2.207163 1.161949 0.092768 8 6 0 -1.692146 -1.579388 -0.125048 9 1 0 1.032231 -1.281086 1.276386 10 6 0 -3.002912 -1.105263 -0.193863 11 6 0 -3.263194 0.264949 -0.078413 12 1 0 -1.498930 -2.646955 -0.211673 13 1 0 -3.825972 -1.804316 -0.336595 14 1 0 -4.286939 0.631324 -0.127536 15 8 0 1.244825 1.338437 -0.693120 16 1 0 -0.011601 2.699518 0.052677 17 1 0 0.870690 -2.226094 -0.196459 18 16 0 2.018105 -0.151162 -0.643931 19 8 0 3.117387 -0.101182 0.323077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502284 0.000000 3 C 2.511211 1.408554 0.000000 4 C 2.897931 2.511796 1.483635 0.000000 5 H 2.734389 2.161674 3.420743 4.670988 0.000000 6 H 1.107000 2.181681 2.948682 3.035244 3.384694 7 C 2.523675 1.400839 2.433468 3.794736 1.089501 8 C 3.799634 2.428408 1.405407 2.503884 3.887255 9 H 3.187686 2.970696 2.136198 1.112941 5.040190 10 C 4.300578 2.799117 2.429361 3.785955 3.406603 11 C 3.805203 2.425052 2.808886 4.291731 2.156209 12 H 4.673581 3.416904 2.165060 2.715366 4.975589 13 H 5.389711 3.888369 3.415303 4.657997 4.305058 14 H 4.679464 3.411262 3.897308 5.379988 2.483030 15 O 1.432795 2.388571 2.857832 2.733639 3.859154 16 H 1.108790 2.192052 3.440529 3.977659 2.446620 17 H 3.957945 3.428254 2.162174 1.105873 5.545271 18 S 2.689820 3.133614 2.787652 1.841423 5.092685 19 O 3.353185 4.087405 3.795674 2.602421 6.000732 6 7 8 9 10 6 H 0.000000 7 C 3.202723 0.000000 8 C 4.260070 2.797787 0.000000 9 H 2.925083 4.226469 3.078186 0.000000 10 C 4.855631 2.419839 1.395578 4.298246 0.000000 11 C 4.431690 1.396106 2.423210 4.761972 1.399484 12 H 5.049219 3.886132 1.088364 3.238317 2.153856 13 H 5.927997 3.406409 2.156052 5.145640 1.089255 14 H 5.302747 2.157676 3.408842 5.824249 2.160754 15 O 2.085598 3.544713 4.178780 3.284212 4.925870 16 H 1.803812 2.680712 4.600527 4.293280 4.846140 17 H 4.138138 4.586466 2.644137 1.757386 4.032501 18 S 2.939978 4.485519 4.009368 2.436451 5.130642 19 O 3.113757 5.477169 5.051486 2.578536 6.223621 11 12 13 14 15 11 C 0.000000 12 H 3.407282 0.000000 13 H 2.159916 2.478058 0.000000 14 H 1.088439 4.304322 2.487678 0.000000 15 O 4.674663 4.862441 5.976370 5.605383 0.000000 16 H 4.064131 5.555790 5.914853 4.752728 1.996838 17 H 4.827860 2.406753 4.717645 5.896671 3.618360 18 S 5.327765 4.334210 6.081169 6.374366 1.679073 19 O 6.403675 5.298802 7.179559 7.454104 2.571312 16 17 18 19 16 H 0.000000 17 H 5.010205 0.000000 18 S 3.568101 2.412911 0.000000 19 O 4.208040 3.135732 1.464931 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 0.426646 1.614735 0.371915 2 6 0 -0.779351 0.731305 0.223650 3 6 0 -0.605274 -0.665160 0.163575 4 6 0 0.737675 -1.266400 0.353768 5 1 0 -2.192844 2.364801 0.142663 6 1 0 0.853908 1.583148 1.392650 7 6 0 -2.060288 1.284309 0.098204 8 6 0 -1.724760 -1.489789 -0.041131 9 1 0 0.969545 -1.339267 1.439845 10 6 0 -2.997892 -0.931204 -0.162606 11 6 0 -3.168652 0.455736 -0.086480 12 1 0 -1.601369 -2.569669 -0.097428 13 1 0 -3.861452 -1.577157 -0.315856 14 1 0 -4.163410 0.888200 -0.176646 15 8 0 1.418091 1.210932 -0.580387 16 1 0 0.234089 2.670684 0.093871 17 1 0 0.789658 -2.307417 -0.015742 18 16 0 2.087382 -0.325223 -0.472862 19 8 0 3.157550 -0.324800 0.527519 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255428 0.6886007 0.5673503 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.806243404600 3.051406676725 0.702818233229 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 -1.472759364861 1.381965525649 0.422637725199 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 -1.143801457774 -1.256969324175 0.309112663202 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 1.394003874412 -2.393148365119 0.668524123342 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -4.143875018947 4.468827110589 0.269594500100 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 1.613653168403 2.991716100559 2.631726452818 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 19 - 22 -3.893379781054 2.426991838927 0.185578665003 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 23 - 26 -3.259324202572 -2.815292531914 -0.077726297140 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 27 - 27 1.832174797008 -2.530848202553 2.720912929041 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -5.665194654005 -1.759720537115 -0.307280513990 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -5.987883871597 0.861215640349 -0.163423108103 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -3.026148383850 -4.855971185474 -0.184111442416 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -7.297087260723 -2.980394121670 -0.596881057722 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -7.867704040673 1.678454681526 -0.333813171805 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 O15 Shell 15 SP 6 bf 39 - 42 2.679804345051 2.288329800237 -1.096772231109 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H16 Shell 16 S 6 bf 43 - 43 0.442363200932 5.046861287456 0.177391392065 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 H17 Shell 17 S 6 bf 44 - 44 1.492237254990 -4.360385522998 -0.029747833500 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 S18 Shell 18 SPD 6 bf 45 - 53 3.944580601348 -0.614582887270 -0.893580022407 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O19 Shell 19 SP 6 bf 54 - 57 5.966904777249 -0.613783236622 0.996867186794 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1042502124 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\xylelene_pm6_nosym.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=1902639. 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) = -0.789677562474E-01 A.U. after 2 cycles NFock= 1 Conv=0.13D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.77D-01 Max=3.08D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.94D-02 Max=4.86D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.04D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.29D-03 Max=3.16D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.13D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.13D-04 Max=2.67D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.89D-05 Max=8.55D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.44D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.64D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.56D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.77D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.00D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.19D-08 Max=1.71D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.01D-09 Max=3.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 94.48 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16078 -1.11126 -1.07100 -1.00381 -0.98288 Alpha occ. eigenvalues -- -0.91674 -0.87001 -0.80693 -0.78787 -0.71640 Alpha occ. eigenvalues -- -0.65332 -0.62095 -0.60932 -0.58625 -0.56339 Alpha occ. eigenvalues -- -0.54423 -0.53560 -0.52806 -0.51842 -0.49443 Alpha occ. eigenvalues -- -0.47520 -0.46837 -0.45467 -0.44917 -0.40691 Alpha occ. eigenvalues -- -0.39930 -0.36565 -0.35815 -0.32691 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01080 0.03007 0.04476 Alpha virt. eigenvalues -- 0.08389 0.11187 0.12387 0.13384 0.15742 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17406 0.17636 0.18300 Alpha virt. eigenvalues -- 0.19065 0.19571 0.19953 0.20470 0.20771 Alpha virt. eigenvalues -- 0.20975 0.21367 0.21553 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22963 0.23365 0.26552 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16078 -1.11126 -1.07100 -1.00381 -0.98288 1 1 C 1S 0.16108 0.18111 0.35697 -0.09945 -0.26655 2 1PX 0.04583 -0.04943 0.10908 -0.02860 0.18790 3 1PY -0.07159 -0.05002 -0.06435 -0.03237 0.00290 4 1PZ -0.03865 -0.02530 -0.10941 0.04078 -0.06858 5 2 C 1S 0.13605 0.38616 0.06605 -0.01068 -0.39831 6 1PX 0.04638 -0.06545 0.14801 0.11088 -0.00913 7 1PY -0.02672 -0.06334 0.06624 -0.16874 -0.10192 8 1PZ -0.00316 -0.01562 0.00178 0.01143 -0.01944 9 3 C 1S 0.15794 0.36642 -0.05447 0.40559 -0.04527 10 1PX 0.04854 -0.09681 0.08981 0.10181 -0.07736 11 1PY 0.02177 0.06030 0.05205 -0.11164 -0.16549 12 1PZ 0.00248 -0.00854 0.00770 0.01293 -0.02788 13 4 C 1S 0.23185 0.08732 -0.01224 0.44146 -0.02784 14 1PX 0.04993 -0.09981 -0.01380 -0.11241 0.00170 15 1PY 0.07260 0.02398 0.02893 0.01409 -0.02587 16 1PZ -0.02524 -0.00380 -0.00259 -0.01313 -0.01614 17 5 H 1S 0.01368 0.09939 -0.02197 -0.12624 -0.12387 18 6 H 1S 0.07071 0.06272 0.13005 -0.02911 -0.11224 19 7 C 1S 0.04605 0.33289 -0.11003 -0.30106 -0.25342 20 1PX 0.02292 0.03504 0.06219 0.06711 -0.15213 21 1PY -0.01832 -0.11932 0.06337 0.03182 -0.03080 22 1PZ 0.00044 -0.00348 0.00728 0.01176 -0.02350 23 8 C 1S 0.05806 0.32382 -0.18362 0.18944 0.29214 24 1PX 0.02541 -0.00044 0.03879 0.16876 -0.10616 25 1PY 0.02355 0.12510 -0.04904 -0.00470 0.00590 26 1PZ 0.00427 0.00912 -0.00018 0.02324 -0.01415 27 9 H 1S 0.09757 0.02880 -0.01007 0.17639 -0.02084 28 10 C 1S 0.02878 0.30697 -0.21956 -0.15102 0.36050 29 1PX 0.01697 0.09889 -0.04656 0.06042 0.04431 30 1PY 0.00711 0.06950 -0.03946 -0.11449 -0.02416 31 1PZ 0.00255 0.01737 -0.00896 0.00019 0.00382 32 11 C 1S 0.02683 0.30639 -0.20263 -0.33285 0.12032 33 1PX 0.01671 0.11472 -0.04471 -0.04996 -0.05322 34 1PY -0.00480 -0.04467 0.04222 -0.01896 -0.15163 35 1PZ 0.00145 0.01052 -0.00318 -0.00640 -0.01727 36 12 H 1S 0.01994 0.09408 -0.05956 0.10090 0.12471 37 13 H 1S 0.00603 0.08676 -0.07203 -0.05851 0.15377 38 14 H 1S 0.00538 0.08615 -0.06563 -0.13328 0.04945 39 15 O 1S 0.32453 0.07917 0.59711 -0.20642 0.41889 40 1PX -0.00065 -0.07351 -0.13738 0.01270 0.07844 41 1PY -0.12123 0.02228 -0.00700 -0.02894 -0.08761 42 1PZ 0.09600 0.03308 0.14164 -0.03829 -0.01341 43 16 H 1S 0.04341 0.06847 0.13033 -0.06316 -0.12688 44 17 H 1S 0.07884 0.03203 -0.02007 0.19529 0.00352 45 18 S 1S 0.57420 -0.15239 -0.08842 0.02188 0.06611 46 1PX 0.05120 -0.11358 -0.18568 -0.14056 -0.07118 47 1PY 0.06745 0.00451 0.12770 -0.09948 0.12191 48 1PZ 0.23573 -0.07901 -0.09894 -0.00691 -0.05461 49 1D 0 -0.00364 -0.00592 -0.01744 -0.00588 -0.01521 50 1D+1 0.04778 -0.02847 -0.03678 -0.02840 -0.00841 51 1D-1 -0.00689 0.00250 0.00417 -0.00692 -0.00315 52 1D+2 0.02412 -0.01125 -0.02690 -0.00095 -0.02387 53 1D-2 -0.00735 0.00012 -0.01543 0.01635 -0.01552 54 19 O 1S 0.47028 -0.24416 -0.33623 -0.18695 -0.13307 55 1PX -0.21761 0.08181 0.08827 0.02087 0.01675 56 1PY 0.00865 0.00111 0.02110 -0.02017 0.02144 57 1PZ -0.16651 0.07855 0.09285 0.04593 0.01480 6 7 8 9 10 O O O O O Eigenvalues -- -0.91674 -0.87001 -0.80693 -0.78787 -0.71640 1 1 C 1S 0.31063 0.33301 -0.01346 0.07130 0.21297 2 1PX 0.00174 0.02239 -0.18107 -0.04604 0.06382 3 1PY 0.03847 0.07004 -0.11168 0.11507 0.06742 4 1PZ 0.00341 0.05448 0.10457 0.03123 0.19294 5 2 C 1S 0.05674 -0.17348 0.25412 -0.09600 -0.17859 6 1PX 0.13364 0.18468 0.06771 -0.15518 0.13896 7 1PY 0.02209 0.13585 -0.00423 0.31348 -0.07399 8 1PZ 0.01774 0.03732 0.02033 -0.00029 0.03962 9 3 C 1S 0.03799 -0.19597 -0.10113 -0.27452 0.12803 10 1PX -0.16199 0.19741 0.00128 -0.07476 -0.12837 11 1PY -0.00854 -0.07623 0.25825 -0.21601 -0.11417 12 1PZ -0.01768 0.03071 -0.00463 -0.03360 -0.04577 13 4 C 1S -0.28663 0.31374 -0.14192 0.07445 -0.24169 14 1PX -0.05836 0.08870 0.14998 0.15343 -0.05036 15 1PY -0.01345 -0.04468 0.14044 -0.10893 0.12968 16 1PZ 0.02105 0.02323 -0.06152 -0.02968 -0.11089 17 5 H 1S -0.12457 -0.03935 -0.11003 0.23385 -0.02784 18 6 H 1S 0.13600 0.17823 0.01075 0.03750 0.21804 19 7 C 1S -0.28706 -0.14612 -0.15196 0.30061 -0.08863 20 1PX 0.13716 -0.12520 0.20324 0.07307 -0.25775 21 1PY 0.02351 0.02715 -0.04595 0.17447 -0.01072 22 1PZ 0.01761 -0.01253 0.02565 0.01944 -0.02298 23 8 C 1S 0.32381 -0.12606 -0.09553 0.30200 0.15637 24 1PX -0.07455 -0.14314 -0.21460 -0.09918 0.21979 25 1PY -0.00020 -0.05844 0.04705 -0.17916 0.00729 26 1PZ -0.00824 -0.02001 -0.03032 -0.02782 0.02226 27 9 H 1S -0.11915 0.16349 -0.08569 0.03899 -0.18528 28 10 C 1S 0.17639 0.28048 0.23758 -0.01772 -0.21938 29 1PX 0.10663 -0.14619 -0.04374 0.16229 0.08415 30 1PY -0.16704 0.07095 -0.06227 -0.24043 0.11839 31 1PZ 0.00222 -0.01262 -0.01126 0.00247 0.01733 32 11 C 1S -0.28155 0.24817 -0.14402 -0.21350 0.20147 33 1PX -0.03765 -0.12612 -0.02550 0.12817 -0.07099 34 1PY -0.14869 -0.12471 -0.20588 0.14113 0.16119 35 1PZ -0.01421 -0.02351 -0.01605 0.02451 0.00493 36 12 H 1S 0.14144 -0.02964 -0.08508 0.23684 0.07991 37 13 H 1S 0.08700 0.16956 0.14886 0.00054 -0.18704 38 14 H 1S -0.13968 0.15053 -0.09796 -0.13265 0.17186 39 15 O 1S -0.08162 -0.24096 -0.18907 -0.03720 -0.21668 40 1PX -0.12562 -0.14561 0.12040 0.04660 0.07210 41 1PY 0.17261 0.12117 -0.27941 -0.04145 -0.12825 42 1PZ 0.09061 0.11301 -0.06052 -0.01222 0.11151 43 16 H 1S 0.15131 0.17102 -0.06169 0.10110 0.10230 44 17 H 1S -0.12402 0.16192 -0.12590 0.10701 -0.16387 45 18 S 1S -0.20951 0.00604 0.35362 0.19693 0.25818 46 1PX 0.19606 -0.07567 -0.12614 -0.06252 0.00116 47 1PY -0.01403 -0.17735 0.06904 -0.03579 0.08573 48 1PZ 0.04186 0.06678 -0.04777 -0.01062 -0.03131 49 1D 0 0.01992 0.00823 -0.01536 -0.00484 -0.00507 50 1D+1 0.03286 -0.02207 -0.01751 -0.01248 0.00230 51 1D-1 0.01444 -0.00146 -0.00646 -0.00709 0.01451 52 1D+2 0.02437 0.01440 -0.01969 -0.01308 -0.00417 53 1D-2 -0.00105 0.02688 -0.01250 0.00623 -0.01044 54 19 O 1S 0.31405 -0.07832 -0.33248 -0.20449 -0.23218 55 1PX 0.00811 -0.01852 -0.07706 -0.05532 -0.09311 56 1PY 0.00210 -0.04313 0.02068 -0.01354 0.04735 57 1PZ -0.02553 0.02755 -0.05329 -0.03204 -0.10494 11 12 13 14 15 O O O O O Eigenvalues -- -0.65332 -0.62095 -0.60932 -0.58625 -0.56339 1 1 C 1S 0.00237 0.08376 0.02759 -0.03048 -0.05794 2 1PX 0.21325 0.03296 -0.23631 0.20233 0.06812 3 1PY 0.12233 0.17651 0.25058 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57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 1.50873 42 1PZ 0.00000 1.58906 43 16 H 1S 0.00000 0.00000 0.84541 44 17 H 1S 0.00000 0.00000 0.00000 0.81136 45 18 S 1S 0.00000 0.00000 0.00000 0.00000 1.83798 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PX 0.77482 47 1PY 0.00000 0.76273 48 1PZ 0.00000 0.00000 1.04884 49 1D 0 0.00000 0.00000 0.00000 0.08565 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.07037 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D-1 0.03366 52 1D+2 0.00000 0.06081 53 1D-2 0.00000 0.00000 0.10476 54 19 O 1S 0.00000 0.00000 0.00000 1.88504 55 1PX 0.00000 0.00000 0.00000 0.00000 1.49442 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.70009 57 1PZ 0.00000 1.62407 Gross orbital populations: 1 1 1 C 1S 1.09791 2 1PX 0.88612 3 1PY 1.04857 4 1PZ 0.98813 5 2 C 1S 1.10264 6 1PX 0.97783 7 1PY 0.98106 8 1PZ 1.03889 9 3 C 1S 1.07996 10 1PX 0.91870 11 1PY 0.94566 12 1PZ 0.96000 13 4 C 1S 1.13564 14 1PX 1.09590 15 1PY 1.17209 16 1PZ 1.20832 17 5 H 1S 0.85110 18 6 H 1S 0.86159 19 7 C 1S 1.10613 20 1PX 0.96976 21 1PY 1.06337 22 1PZ 0.98586 23 8 C 1S 1.10880 24 1PX 0.98438 25 1PY 1.07204 26 1PZ 1.04234 27 9 H 1S 0.79085 28 10 C 1S 1.10525 29 1PX 1.02440 30 1PY 1.00303 31 1PZ 0.97849 32 11 C 1S 1.10529 33 1PX 1.05164 34 1PY 0.99162 35 1PZ 1.01818 36 12 H 1S 0.84641 37 13 H 1S 0.85412 38 14 H 1S 0.84914 39 15 O 1S 1.86896 40 1PX 1.59204 41 1PY 1.50873 42 1PZ 1.58906 43 16 H 1S 0.84541 44 17 H 1S 0.81136 45 18 S 1S 1.83798 46 1PX 0.77482 47 1PY 0.76273 48 1PZ 1.04884 49 1D 0 0.08565 50 1D+1 0.07037 51 1D-1 0.03366 52 1D+2 0.06081 53 1D-2 0.10476 54 19 O 1S 1.88504 55 1PX 1.49442 56 1PY 1.70009 57 1PZ 1.62407 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.020737 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.100427 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904318 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.611942 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.851097 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861589 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 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 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.125109 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.207559 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.790847 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.111171 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.166725 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846411 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 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 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.854125 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.849141 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.558797 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.845409 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.811365 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.779622 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 S 0.000000 19 O 6.703612 Mulliken charges: 1 1 C -0.020737 2 C -0.100427 3 C 0.095682 4 C -0.611942 5 H 0.148903 6 H 0.138411 7 C -0.125109 8 C -0.207559 9 H 0.209153 10 C -0.111171 11 C -0.166725 12 H 0.153589 13 H 0.145875 14 H 0.150859 15 O -0.558797 16 H 0.154591 17 H 0.188635 18 S 1.220378 19 O -0.703612 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.272265 2 C -0.100427 3 C 0.095682 4 C -0.214154 7 C 0.023794 8 C -0.053969 10 C 0.034705 11 C -0.015865 15 O -0.558797 18 S 1.220378 19 O -0.703612 APT charges: 1 1 C 0.101540 2 C -0.145989 3 C 0.210303 4 C -0.821021 5 H 0.173434 6 H 0.108410 7 C -0.105678 8 C -0.271596 9 H 0.207794 10 C -0.104386 11 C -0.263730 12 H 0.180915 13 H 0.181976 14 H 0.194147 15 O -0.760354 16 H 0.129599 17 H 0.214076 18 S 1.587697 19 O -0.817161 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.339550 2 C -0.145989 3 C 0.210303 4 C -0.399150 7 C 0.067756 8 C -0.090681 10 C 0.077590 11 C -0.069583 15 O -0.760354 18 S 1.587697 19 O -0.817161 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9704 Y= -0.9223 Z= -0.8320 Tot= 4.1602 N-N= 3.411042502124D+02 E-N=-6.104258238724D+02 KE=-3.436865789196D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160781 -0.937692 2 O -1.111257 -1.081567 3 O -1.071002 -0.934240 4 O -1.003805 -0.991754 5 O -0.982880 -0.937136 6 O -0.916738 -0.877253 7 O -0.870011 -0.845279 8 O -0.806927 -0.725401 9 O -0.787869 -0.763315 10 O -0.716404 -0.688462 11 O -0.653318 -0.584969 12 O -0.620950 -0.557352 13 O -0.609321 -0.553356 14 O -0.586247 -0.580606 15 O -0.563390 -0.506690 16 O -0.544230 -0.498970 17 O -0.535603 -0.487312 18 O -0.528058 -0.495977 19 O -0.518423 -0.443269 20 O -0.494426 -0.437666 21 O -0.475198 -0.434425 22 O -0.468373 -0.425728 23 O -0.454665 -0.354899 24 O -0.449174 -0.417629 25 O -0.406910 -0.288818 26 O -0.399304 -0.284467 27 O -0.365652 -0.389255 28 O -0.358151 -0.384333 29 O -0.326908 -0.276508 30 V -0.004158 -0.254746 31 V -0.001276 -0.276125 32 V 0.010803 -0.144311 33 V 0.030074 -0.154857 34 V 0.044758 -0.118409 35 V 0.083892 -0.235332 36 V 0.111871 -0.148596 37 V 0.123874 -0.198466 38 V 0.133840 -0.196895 39 V 0.157424 -0.230065 40 V 0.164693 -0.216540 41 V 0.169261 -0.171503 42 V 0.174057 -0.205550 43 V 0.176357 -0.223954 44 V 0.183002 -0.226148 45 V 0.190646 -0.240628 46 V 0.195711 -0.245635 47 V 0.199530 -0.257288 48 V 0.204695 -0.250323 49 V 0.207709 -0.124591 50 V 0.209752 -0.209773 51 V 0.213674 -0.151264 52 V 0.215528 -0.228885 53 V 0.218251 -0.228646 54 V 0.221878 -0.191964 55 V 0.229628 -0.122918 56 V 0.233646 -0.106207 57 V 0.265520 -0.030352 Total kinetic energy from orbitals=-3.436865789196D+01 Exact polarizability: 142.004 -3.480 102.846 8.203 -0.293 38.578 Approx polarizability: 106.381 -5.821 95.485 10.283 -0.267 30.857 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.5735 -1.3132 -0.9336 0.0537 0.3513 0.7348 Low frequencies --- 46.0388 115.6658 147.1032 Diagonal vibrational polarizability: 36.9222948 35.4852745 54.3140800 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 -- 46.0386 115.6658 147.1032 Red. masses -- 5.4295 4.9258 3.6106 Frc consts -- 0.0068 0.0388 0.0460 IR Inten -- 4.5143 3.4773 5.3353 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.14 0.06 -0.03 -0.01 0.07 -0.10 0.16 2 6 0.02 -0.02 -0.06 0.02 0.00 0.14 0.04 -0.05 0.08 3 6 0.00 -0.02 -0.13 0.02 0.00 0.06 0.00 -0.06 0.09 4 6 -0.01 -0.09 -0.25 0.01 0.01 0.18 0.01 -0.09 -0.09 5 1 0.03 0.00 0.16 0.02 0.00 0.36 0.15 0.02 -0.19 6 1 0.05 0.05 -0.15 0.23 -0.03 -0.08 0.17 -0.32 0.11 7 6 0.01 0.00 0.10 0.02 0.01 0.20 0.09 0.01 -0.10 8 6 -0.03 0.01 -0.05 0.04 0.02 -0.16 -0.04 -0.02 0.16 9 1 -0.06 -0.34 -0.25 0.00 0.20 0.19 0.10 -0.26 -0.12 10 6 -0.04 0.02 0.11 0.06 0.05 -0.21 0.00 0.04 0.03 11 6 -0.02 0.02 0.19 0.04 0.03 0.03 0.07 0.06 -0.17 12 1 -0.05 0.01 -0.12 0.05 0.03 -0.31 -0.10 -0.03 0.28 13 1 -0.06 0.04 0.17 0.08 0.07 -0.42 -0.03 0.07 0.05 14 1 -0.02 0.04 0.32 0.04 0.04 0.06 0.11 0.11 -0.36 15 8 0.01 -0.05 -0.15 -0.13 -0.12 -0.19 -0.08 -0.01 -0.04 16 1 0.01 -0.02 -0.20 0.06 -0.03 0.00 0.09 -0.04 0.39 17 1 -0.05 -0.01 -0.49 0.02 -0.05 0.36 -0.03 -0.03 -0.27 18 16 0.09 0.01 0.04 -0.04 -0.08 0.01 -0.02 0.02 -0.05 19 8 -0.14 0.12 0.29 -0.03 0.20 0.00 -0.09 0.17 0.02 4 5 6 A A A Frequencies -- 236.7199 270.8065 296.5381 Red. masses -- 3.9000 4.8822 5.1629 Frc consts -- 0.1288 0.2110 0.2675 IR Inten -- 13.4805 3.1894 19.9453 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.13 -0.09 0.09 0.00 0.07 -0.03 0.12 -0.13 2 6 0.02 0.04 0.14 0.08 0.03 -0.06 0.11 -0.08 -0.03 3 6 0.04 0.05 0.15 0.05 0.03 -0.05 0.02 -0.09 0.02 4 6 0.02 -0.02 -0.08 0.01 0.06 0.10 -0.03 -0.17 0.01 5 1 -0.07 -0.03 0.23 0.05 0.00 -0.21 0.15 -0.04 0.10 6 1 0.05 0.37 -0.12 0.13 -0.21 0.06 -0.17 0.49 -0.05 7 6 -0.01 -0.01 0.13 0.08 0.00 -0.10 0.11 -0.05 0.05 8 6 0.07 0.00 0.13 0.12 -0.03 -0.10 -0.02 -0.04 0.01 9 1 0.15 -0.24 -0.12 0.04 0.37 0.13 -0.03 -0.29 0.00 10 6 0.08 -0.03 -0.12 0.09 -0.06 0.08 0.01 0.02 -0.05 11 6 0.05 -0.04 -0.11 0.09 -0.06 0.09 0.08 0.02 0.03 12 1 0.10 0.00 0.24 0.17 -0.02 -0.20 -0.07 -0.05 0.03 13 1 0.13 -0.05 -0.31 0.08 -0.07 0.20 -0.01 0.07 -0.13 14 1 0.05 -0.06 -0.29 0.06 -0.09 0.22 0.10 0.07 0.06 15 8 -0.04 0.02 -0.07 0.04 0.10 -0.04 0.21 0.13 0.16 16 1 -0.11 0.06 -0.31 0.12 0.06 0.29 -0.19 0.02 -0.46 17 1 -0.05 0.04 -0.27 0.07 -0.04 0.41 -0.04 -0.14 -0.10 18 16 -0.02 0.05 -0.03 -0.12 0.01 -0.08 -0.15 -0.06 0.01 19 8 -0.11 -0.21 0.07 -0.29 -0.10 0.12 -0.07 0.19 -0.08 7 8 9 A A A Frequencies -- 341.1015 351.4186 431.1244 Red. masses -- 3.8732 4.5300 3.4642 Frc consts -- 0.2655 0.3296 0.3794 IR Inten -- 7.5740 13.1295 39.4667 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.11 0.07 0.08 -0.06 0.02 -0.13 0.03 -0.01 2 6 -0.03 0.16 0.05 -0.06 0.11 -0.06 -0.05 -0.07 0.14 3 6 0.06 0.18 0.01 -0.04 0.11 -0.04 0.04 -0.05 0.07 4 6 -0.03 -0.08 -0.09 -0.03 0.12 -0.05 0.10 0.02 0.00 5 1 -0.16 0.05 -0.27 -0.26 -0.03 0.40 0.08 0.03 -0.21 6 1 0.01 0.12 0.07 -0.01 -0.23 0.06 -0.18 0.41 0.01 7 6 -0.07 0.05 -0.10 -0.14 0.00 0.15 -0.01 0.01 -0.05 8 6 0.16 0.08 -0.07 0.00 0.02 0.15 0.00 0.03 -0.08 9 1 -0.06 -0.42 -0.12 -0.03 0.30 -0.03 0.23 0.31 0.00 10 6 0.10 -0.06 0.07 -0.01 -0.07 -0.08 -0.01 0.06 0.07 11 6 0.00 -0.07 0.01 -0.07 -0.07 -0.07 -0.04 0.07 -0.03 12 1 0.29 0.10 -0.20 0.05 0.01 0.42 -0.03 0.04 -0.30 13 1 0.15 -0.15 0.19 0.04 -0.11 -0.19 -0.02 0.05 0.17 14 1 -0.04 -0.17 0.02 -0.08 -0.12 -0.16 -0.02 0.07 -0.12 15 8 -0.08 -0.11 0.07 0.19 0.00 0.09 -0.02 -0.10 0.15 16 1 0.13 0.10 -0.02 0.23 -0.01 0.12 -0.20 -0.08 -0.41 17 1 -0.23 0.00 -0.38 -0.11 0.05 0.15 0.09 -0.06 0.27 18 16 -0.05 -0.11 0.03 0.06 -0.11 -0.11 0.09 -0.03 -0.13 19 8 0.02 0.07 -0.05 -0.08 0.11 0.05 -0.08 0.03 0.06 10 11 12 A A A Frequencies -- 445.6600 468.6619 558.3038 Red. masses -- 3.0357 3.5977 4.0340 Frc consts -- 0.3552 0.4656 0.7408 IR Inten -- 9.8598 0.2491 5.8713 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.04 -0.02 0.13 0.03 -0.01 0.03 0.11 0.06 2 6 -0.02 0.02 0.05 0.05 0.03 0.22 0.08 0.04 0.07 3 6 -0.06 0.01 0.26 -0.10 0.02 0.02 -0.15 0.01 -0.09 4 6 -0.02 0.00 0.01 -0.09 0.06 -0.01 -0.12 0.15 -0.10 5 1 -0.01 -0.01 -0.49 -0.05 -0.08 -0.04 0.08 0.04 -0.24 6 1 0.08 -0.11 -0.03 0.27 0.15 -0.07 0.05 0.36 0.05 7 6 -0.03 -0.03 -0.15 0.01 -0.08 0.04 0.13 0.05 -0.07 8 6 -0.04 0.03 -0.01 -0.08 -0.01 -0.14 -0.09 -0.15 0.06 9 1 0.17 -0.21 -0.05 -0.11 0.06 0.00 -0.20 0.34 -0.06 10 6 -0.05 -0.02 -0.13 -0.14 -0.10 0.14 -0.03 -0.09 -0.10 11 6 -0.08 -0.04 0.16 0.01 -0.07 -0.14 0.19 -0.07 0.11 12 1 0.01 0.04 -0.21 0.03 0.02 -0.43 -0.04 -0.15 0.26 13 1 0.00 -0.02 -0.42 -0.19 -0.10 0.43 -0.11 0.07 -0.28 14 1 -0.11 -0.05 0.42 0.08 0.02 -0.45 0.18 -0.02 0.30 15 8 0.10 0.04 -0.03 0.11 0.07 -0.08 -0.08 -0.13 0.07 16 1 0.07 -0.02 0.05 0.03 0.00 -0.08 0.02 0.04 -0.22 17 1 -0.11 0.07 -0.21 -0.07 0.07 -0.03 -0.07 0.09 0.07 18 16 0.04 0.01 -0.03 0.01 0.00 0.02 0.02 0.01 -0.01 19 8 0.00 0.01 0.01 0.03 0.01 -0.01 0.02 0.02 0.00 13 14 15 A A A Frequencies -- 578.4930 643.5164 692.1987 Red. masses -- 5.4995 7.7028 4.5225 Frc consts -- 1.0843 1.8794 1.2767 IR Inten -- 5.6268 72.1756 23.7270 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.19 -0.11 -0.13 0.11 0.06 0.06 -0.14 -0.04 2 6 -0.18 -0.03 0.01 -0.05 -0.04 0.16 -0.06 -0.06 0.28 3 6 -0.14 -0.02 0.13 0.00 -0.02 -0.10 0.08 -0.01 -0.21 4 6 -0.09 0.11 -0.04 0.02 0.01 -0.08 0.08 0.10 -0.11 5 1 -0.01 0.27 0.00 0.06 0.05 -0.32 0.07 0.00 -0.50 6 1 -0.15 -0.26 -0.07 0.01 0.09 0.00 0.21 0.08 -0.10 7 6 -0.05 0.28 0.05 0.00 0.03 -0.05 -0.05 -0.04 -0.06 8 6 0.08 -0.25 -0.06 0.00 -0.06 0.05 0.06 0.02 0.08 9 1 -0.04 -0.10 -0.06 -0.12 0.20 -0.01 -0.14 0.22 -0.03 10 6 0.22 0.02 0.08 0.05 0.03 -0.03 0.09 0.08 -0.03 11 6 0.17 0.06 -0.01 0.00 0.03 0.05 -0.14 0.04 0.05 12 1 0.11 -0.22 -0.33 -0.05 -0.07 0.15 -0.03 0.00 0.30 13 1 0.11 0.15 0.10 0.04 0.07 -0.17 0.16 -0.01 -0.18 14 1 0.09 -0.15 -0.20 -0.01 -0.01 0.08 -0.16 -0.02 0.03 15 8 0.09 0.02 -0.01 -0.13 0.44 -0.12 0.12 -0.06 -0.03 16 1 -0.09 -0.17 -0.03 -0.46 0.12 0.31 -0.07 -0.20 -0.21 17 1 -0.11 0.16 -0.24 -0.03 -0.09 0.17 0.25 0.04 0.05 18 16 -0.02 0.00 0.02 0.09 -0.25 0.01 -0.10 0.03 0.07 19 8 0.01 0.01 -0.01 0.07 -0.02 0.05 -0.01 0.00 -0.03 16 17 18 A A A Frequencies -- 742.8870 798.4122 830.9881 Red. masses -- 4.7985 1.2223 5.2379 Frc consts -- 1.5603 0.4591 2.1311 IR Inten -- 26.7353 50.0563 8.1584 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.01 -0.01 0.01 -0.02 -0.14 -0.19 -0.09 2 6 0.07 -0.06 -0.14 0.00 0.01 -0.04 -0.07 -0.02 0.08 3 6 0.01 -0.03 0.14 0.01 0.00 -0.02 0.10 0.08 -0.06 4 6 0.20 0.37 -0.16 -0.01 -0.05 -0.03 0.11 0.00 0.05 5 1 0.14 -0.11 0.14 0.03 0.02 -0.34 -0.02 0.14 -0.22 6 1 -0.13 -0.08 0.04 -0.05 -0.10 0.01 -0.20 -0.20 -0.05 7 6 0.08 -0.12 0.03 0.00 0.00 0.05 0.06 0.15 0.03 8 6 -0.01 0.04 -0.01 0.00 0.01 0.05 -0.05 0.27 -0.01 9 1 0.25 0.05 -0.16 -0.04 0.15 0.00 0.09 -0.19 0.03 10 6 -0.05 0.02 0.03 -0.02 -0.01 0.06 -0.22 -0.17 -0.06 11 6 -0.01 0.01 -0.01 0.01 -0.01 0.06 0.27 -0.12 0.04 12 1 0.01 0.06 -0.35 0.06 0.04 -0.40 0.12 0.25 0.28 13 1 -0.02 0.01 -0.08 0.06 0.03 -0.54 -0.23 -0.13 0.05 14 1 0.07 0.15 -0.11 0.08 0.04 -0.55 0.31 0.02 0.02 15 8 -0.06 -0.01 0.02 -0.01 -0.01 0.01 0.01 0.03 0.01 16 1 -0.02 0.02 0.08 0.07 0.05 0.08 -0.21 -0.18 -0.04 17 1 0.20 0.39 -0.39 0.01 -0.11 0.18 0.07 0.05 -0.12 18 16 -0.09 -0.10 0.06 0.00 0.01 0.01 -0.01 -0.01 0.00 19 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 19 20 21 A A A Frequencies -- 862.7666 881.2745 902.3280 Red. masses -- 1.7944 2.9463 1.4705 Frc consts -- 0.7870 1.3482 0.7054 IR Inten -- 82.7765 5.0284 11.7120 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.02 0.08 0.15 0.02 0.03 -0.02 0.04 2 6 0.02 -0.03 -0.01 -0.06 0.07 0.00 -0.02 0.00 0.02 3 6 0.00 0.03 -0.08 0.01 -0.10 -0.04 0.02 0.00 -0.07 4 6 -0.05 0.09 0.17 0.22 -0.02 0.06 0.04 0.01 0.06 5 1 0.11 -0.04 -0.25 -0.18 0.15 -0.27 -0.11 0.01 0.53 6 1 -0.03 0.07 0.03 0.10 0.00 0.01 0.09 0.18 0.00 7 6 0.02 -0.07 0.03 -0.08 0.16 0.04 -0.02 0.05 -0.10 8 6 0.01 -0.01 -0.03 -0.06 -0.14 -0.06 -0.03 -0.01 0.09 9 1 -0.21 -0.51 0.11 0.24 -0.27 0.02 -0.08 -0.19 0.05 10 6 0.03 0.02 0.02 -0.09 -0.02 -0.02 -0.03 -0.02 0.06 11 6 -0.03 0.02 0.05 -0.02 -0.01 0.03 0.01 0.00 -0.04 12 1 -0.01 -0.02 0.19 -0.23 -0.17 0.21 0.06 0.03 -0.54 13 1 0.05 0.03 -0.15 -0.18 0.09 0.04 0.01 0.03 -0.41 14 1 0.03 0.07 -0.35 -0.03 -0.07 -0.20 -0.04 -0.05 0.24 15 8 -0.01 0.00 0.01 0.02 -0.02 -0.01 0.01 0.01 -0.01 16 1 -0.08 -0.05 -0.07 0.30 0.19 0.10 -0.09 -0.07 -0.13 17 1 -0.07 0.29 -0.49 0.42 0.06 -0.17 0.11 0.07 -0.13 18 16 0.03 -0.01 -0.04 -0.02 -0.02 0.00 0.00 0.00 -0.01 19 8 -0.04 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 22 23 24 A A A Frequencies -- 949.1234 971.6071 984.8543 Red. masses -- 1.5610 1.7183 1.7035 Frc consts -- 0.8285 0.9557 0.9735 IR Inten -- 8.7886 6.7457 0.6956 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.06 0.07 0.08 -0.08 0.10 -0.03 0.02 -0.03 2 6 0.01 -0.01 -0.04 0.01 -0.01 -0.11 -0.01 0.00 0.05 3 6 0.00 0.01 0.05 0.00 0.01 0.00 0.00 -0.01 -0.02 4 6 0.01 -0.01 -0.03 0.01 -0.01 0.00 0.00 0.00 0.01 5 1 -0.08 0.01 0.37 0.01 0.06 -0.40 -0.04 -0.03 0.40 6 1 0.13 0.33 0.02 0.13 0.46 0.05 -0.03 -0.14 -0.02 7 6 -0.02 0.04 -0.08 -0.05 0.04 0.09 0.02 0.00 -0.10 8 6 0.00 0.02 -0.11 -0.02 0.00 0.08 -0.01 -0.01 0.08 9 1 0.17 0.11 -0.05 0.01 0.00 0.00 -0.07 -0.03 0.02 10 6 -0.01 -0.02 0.05 0.01 -0.01 -0.09 0.02 0.02 -0.14 11 6 -0.01 0.00 0.09 -0.01 0.01 0.00 -0.01 -0.01 0.15 12 1 -0.03 -0.02 0.47 0.07 0.03 -0.35 0.02 0.02 -0.28 13 1 0.03 0.00 -0.24 -0.05 -0.05 0.43 -0.07 -0.03 0.55 14 1 0.03 -0.02 -0.46 -0.04 -0.07 -0.03 0.08 0.06 -0.57 15 8 -0.01 0.02 -0.02 -0.02 0.03 -0.02 0.01 -0.01 0.01 16 1 -0.20 -0.16 -0.23 -0.24 -0.21 -0.33 0.07 0.06 0.10 17 1 -0.08 -0.05 0.08 0.01 -0.01 0.02 0.04 0.01 -0.02 18 16 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 19 8 0.02 0.00 0.01 0.01 0.00 0.01 -0.01 0.00 0.00 25 26 27 A A A Frequencies -- 1048.1695 1068.0620 1084.6340 Red. masses -- 1.8417 6.4835 2.4174 Frc consts -- 1.1922 4.3577 1.6756 IR Inten -- 78.6744 151.2501 78.8949 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.04 0.02 -0.03 0.07 0.01 0.16 -0.10 -0.14 2 6 0.04 -0.06 0.01 0.07 -0.11 -0.02 -0.02 0.06 0.04 3 6 0.05 0.08 -0.06 0.08 0.10 0.02 -0.02 0.00 -0.06 4 6 0.01 0.02 0.03 0.04 0.01 -0.03 0.03 0.01 0.03 5 1 0.15 0.01 -0.02 0.24 0.06 0.00 -0.08 -0.03 0.01 6 1 0.09 -0.09 -0.04 0.30 -0.03 -0.12 -0.21 -0.01 0.04 7 6 -0.06 -0.02 0.00 -0.12 0.01 -0.01 0.04 -0.01 -0.01 8 6 -0.08 -0.04 0.01 -0.11 -0.03 -0.02 0.03 -0.05 0.01 9 1 0.65 -0.06 -0.12 0.09 0.11 -0.03 0.59 -0.06 -0.11 10 6 0.03 -0.06 -0.01 0.03 -0.11 -0.01 -0.02 0.03 0.00 11 6 0.02 0.07 0.01 0.03 0.11 0.01 -0.03 -0.03 -0.01 12 1 0.09 -0.02 -0.08 0.21 0.00 0.05 -0.11 -0.05 -0.07 13 1 -0.13 0.15 0.00 -0.19 0.19 0.00 0.00 0.00 -0.01 14 1 -0.03 -0.05 0.00 -0.11 -0.21 -0.03 0.03 0.11 0.02 15 8 0.04 -0.03 -0.02 0.04 -0.04 -0.01 -0.13 0.08 0.09 16 1 -0.10 0.04 0.15 -0.36 0.05 0.34 0.33 -0.05 -0.23 17 1 -0.60 -0.03 0.04 -0.20 -0.03 0.10 -0.52 -0.04 0.06 18 16 -0.05 0.01 -0.03 0.15 0.00 0.15 0.03 0.00 0.03 19 8 0.08 0.00 0.07 -0.33 0.00 -0.29 -0.05 0.00 -0.05 28 29 30 A A A Frequencies -- 1104.0255 1131.3788 1150.4797 Red. masses -- 2.5060 1.3012 1.4232 Frc consts -- 1.7997 0.9813 1.1098 IR Inten -- 7.1200 20.5914 8.3787 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.04 0.12 0.03 -0.01 -0.09 0.01 -0.02 0.00 2 6 -0.07 0.07 -0.02 0.01 0.02 -0.02 0.03 0.01 0.01 3 6 -0.02 -0.11 -0.05 -0.01 -0.01 0.00 0.02 0.03 0.01 4 6 -0.04 0.03 0.02 0.00 0.00 0.01 0.01 0.00 -0.01 5 1 -0.39 -0.06 -0.07 -0.18 -0.02 -0.03 -0.46 -0.13 -0.06 6 1 0.09 0.10 0.01 0.68 -0.01 -0.34 -0.15 -0.03 0.07 7 6 0.09 0.00 0.02 0.01 0.00 0.00 -0.05 -0.08 -0.01 8 6 0.08 0.03 0.03 0.01 0.01 0.00 -0.06 0.04 -0.01 9 1 0.50 0.01 -0.11 -0.04 -0.03 0.01 -0.12 -0.02 0.03 10 6 -0.02 0.11 0.01 0.01 0.03 0.00 0.08 0.06 0.01 11 6 0.02 -0.12 -0.01 0.01 -0.02 0.00 0.09 -0.03 0.01 12 1 -0.43 -0.02 -0.11 -0.13 0.00 -0.02 -0.40 0.00 -0.04 13 1 0.15 -0.12 0.00 0.03 -0.01 0.00 -0.27 0.51 0.00 14 1 0.12 0.14 0.02 -0.01 -0.05 -0.01 -0.08 -0.41 -0.04 15 8 0.10 -0.04 -0.09 -0.04 -0.01 0.09 -0.01 0.01 0.00 16 1 -0.21 -0.02 0.04 -0.48 0.01 0.34 0.07 -0.02 -0.08 17 1 -0.33 0.01 -0.03 0.00 0.01 -0.01 0.03 -0.01 0.03 18 16 0.02 0.00 0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 19 8 -0.05 0.00 -0.05 0.02 0.00 0.02 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1156.8351 1199.9478 1236.7841 Red. masses -- 1.4212 1.1321 1.2294 Frc consts -- 1.1206 0.9604 1.1080 IR Inten -- 9.1057 54.9217 25.8267 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 0.01 0.00 -0.01 -0.01 -0.03 -0.01 0.01 2 6 0.00 0.09 0.00 0.01 0.01 0.00 -0.01 0.04 0.00 3 6 -0.02 0.07 0.01 -0.02 0.00 -0.02 -0.06 -0.02 -0.02 4 6 0.05 -0.03 0.00 -0.06 -0.06 0.04 -0.03 0.02 -0.01 5 1 -0.32 -0.10 -0.05 -0.05 -0.01 -0.01 0.30 0.02 0.04 6 1 0.03 0.00 -0.02 0.00 0.02 -0.01 0.06 0.00 -0.03 7 6 0.01 -0.07 0.00 0.00 -0.01 0.00 0.07 0.00 0.01 8 6 0.03 -0.09 0.00 -0.01 0.01 0.01 0.04 0.01 0.01 9 1 -0.02 -0.08 0.01 0.37 0.57 -0.02 0.26 -0.33 -0.09 10 6 -0.03 0.01 0.00 0.01 0.01 0.00 -0.03 0.05 0.00 11 6 -0.01 0.02 0.00 0.00 0.00 0.00 -0.03 -0.04 -0.01 12 1 0.40 -0.04 0.05 0.20 0.03 0.00 0.37 0.05 0.04 13 1 -0.29 0.37 -0.01 -0.04 0.08 0.00 -0.20 0.28 -0.01 14 1 0.23 0.59 0.07 -0.03 -0.08 -0.01 -0.22 -0.50 -0.06 15 8 0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 16 1 -0.15 -0.07 -0.03 0.01 0.01 0.03 -0.03 -0.01 -0.02 17 1 0.14 -0.05 0.10 0.35 0.19 -0.56 0.26 -0.07 0.26 18 16 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1245.9118 1265.1514 1268.5769 Red. masses -- 1.2915 1.2160 1.1290 Frc consts -- 1.1812 1.1467 1.0705 IR Inten -- 29.8755 18.3040 26.1821 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.02 -0.05 0.01 0.04 -0.04 -0.06 -0.03 2 6 0.08 0.02 0.02 -0.03 -0.02 -0.02 -0.01 -0.02 -0.01 3 6 -0.06 0.05 -0.02 0.01 0.02 0.00 0.01 -0.01 0.00 4 6 -0.02 0.00 0.00 -0.05 0.01 -0.01 -0.04 0.02 -0.01 5 1 -0.28 -0.04 -0.04 0.13 -0.01 0.00 -0.04 -0.02 0.00 6 1 -0.27 -0.11 0.10 0.50 -0.27 -0.21 0.06 0.67 -0.03 7 6 -0.01 -0.01 0.00 -0.04 -0.03 0.00 -0.03 -0.01 0.00 8 6 -0.08 -0.01 -0.01 -0.02 0.02 0.00 -0.01 0.02 0.00 9 1 0.31 -0.27 -0.09 0.18 -0.11 -0.06 0.10 -0.13 -0.04 10 6 0.04 -0.01 0.00 0.04 -0.02 0.00 0.02 -0.01 0.00 11 6 0.01 0.05 0.00 0.04 0.00 0.01 0.02 0.00 0.00 12 1 -0.07 -0.01 -0.01 -0.17 0.00 -0.03 0.01 0.02 0.00 13 1 0.34 -0.42 0.01 0.05 -0.03 0.00 0.02 -0.01 0.00 14 1 0.00 0.00 0.00 0.12 0.20 0.02 0.07 0.12 0.02 15 8 0.00 -0.01 0.00 -0.02 0.03 0.02 0.00 0.00 0.00 16 1 -0.27 -0.05 0.05 0.40 -0.03 -0.47 0.45 0.17 0.48 17 1 0.45 -0.04 0.21 0.28 -0.01 0.09 0.14 -0.01 0.10 18 16 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1272.8424 1294.1140 1354.0817 Red. masses -- 1.8496 1.5688 4.1446 Frc consts -- 1.7655 1.5480 4.4774 IR Inten -- 24.5307 39.5284 5.3290 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.09 0.00 0.12 0.05 -0.02 -0.09 -0.06 -0.02 2 6 -0.05 -0.16 -0.01 -0.09 -0.03 0.00 0.20 0.03 0.02 3 6 0.04 -0.12 0.00 0.05 0.00 0.00 0.25 -0.04 0.04 4 6 -0.09 0.06 -0.01 -0.10 0.02 -0.01 -0.20 0.07 -0.03 5 1 -0.63 -0.05 -0.08 0.39 0.04 0.05 -0.47 0.08 -0.05 6 1 -0.01 -0.14 0.03 -0.27 -0.01 0.13 -0.01 -0.09 -0.03 7 6 -0.02 0.04 0.00 -0.06 -0.01 -0.01 0.08 0.15 0.02 8 6 0.00 0.06 0.00 0.05 0.03 0.01 0.14 -0.09 0.01 9 1 0.05 -0.14 -0.04 0.19 -0.09 -0.07 0.05 -0.03 -0.05 10 6 0.00 0.02 0.00 0.02 -0.03 0.00 -0.12 -0.15 -0.02 11 6 0.02 0.01 0.00 0.01 -0.05 0.00 -0.16 0.09 -0.01 12 1 0.65 0.12 0.09 -0.34 -0.01 -0.04 -0.44 -0.15 -0.07 13 1 -0.01 0.04 0.00 -0.21 0.28 -0.01 -0.34 0.17 -0.03 14 1 0.05 0.08 0.01 0.17 0.33 0.04 -0.23 -0.09 -0.03 15 8 -0.01 0.00 0.01 0.00 -0.02 0.00 -0.02 0.01 0.01 16 1 0.03 0.03 -0.08 -0.40 -0.02 0.16 0.07 -0.03 -0.07 17 1 -0.07 0.00 0.10 0.30 0.01 0.08 0.16 0.05 0.03 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 19 8 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 40 41 42 A A A Frequencies -- 1490.1754 1532.3147 1638.8271 Red. masses -- 4.9340 5.0429 10.4082 Frc consts -- 6.4554 6.9764 16.4700 IR Inten -- 14.7111 38.8762 4.0186 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.02 -0.01 -0.04 -0.06 -0.02 0.00 0.03 0.00 2 6 0.26 -0.04 0.03 0.16 0.23 0.03 0.04 -0.38 -0.02 3 6 -0.23 -0.11 -0.04 0.25 -0.20 0.03 0.13 0.47 0.05 4 6 0.08 0.00 0.01 -0.09 0.06 -0.01 -0.01 -0.03 -0.01 5 1 0.04 0.16 0.01 0.46 0.10 0.06 -0.10 0.09 0.00 6 1 -0.02 -0.08 0.00 -0.08 -0.06 0.03 0.04 0.00 -0.02 7 6 -0.03 0.18 0.01 -0.21 0.02 -0.02 0.15 0.21 0.03 8 6 -0.04 0.18 0.01 -0.21 -0.07 -0.03 -0.13 -0.19 -0.03 9 1 0.01 -0.04 0.00 -0.08 0.01 0.02 0.03 0.04 -0.01 10 6 0.24 -0.13 0.02 0.01 0.19 0.01 -0.06 0.33 0.01 11 6 -0.19 -0.18 -0.03 0.06 -0.18 -0.01 -0.16 -0.45 -0.05 12 1 -0.04 0.15 0.00 0.49 0.01 0.06 0.02 -0.08 0.00 13 1 -0.23 0.47 0.00 0.20 -0.13 0.02 0.11 -0.02 0.01 14 1 0.13 0.52 0.05 0.16 0.15 0.03 0.06 0.12 0.02 15 8 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 16 1 0.07 0.01 -0.04 -0.15 -0.05 -0.03 0.17 0.03 0.02 17 1 -0.12 -0.01 0.00 -0.13 0.03 -0.03 0.23 0.01 0.04 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1649.8988 2652.9892 2655.3662 Red. masses -- 10.9570 1.0842 1.0856 Frc consts -- 17.5735 4.4962 4.5101 IR Inten -- 16.7718 67.5331 87.9681 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 0.01 -0.02 0.03 -0.03 0.04 -0.06 2 6 -0.37 0.20 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.25 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 0.01 -0.01 -0.01 -0.04 -0.07 0.00 -0.02 -0.03 5 1 -0.13 -0.04 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 6 1 0.02 0.07 -0.02 -0.13 -0.01 -0.30 0.28 0.01 0.68 7 6 0.47 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.47 0.03 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.04 0.02 0.03 0.16 -0.08 0.72 0.07 -0.03 0.31 10 6 0.33 -0.23 0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.22 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.14 0.06 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 13 1 -0.01 0.13 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.08 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.12 -0.02 0.01 -0.04 0.22 -0.04 0.09 -0.52 0.10 17 1 0.01 0.00 -0.02 -0.04 0.51 0.15 -0.02 0.23 0.07 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2719.9657 2734.3261 2747.4285 Red. masses -- 1.0458 1.0503 1.0696 Frc consts -- 4.5587 4.6266 4.7569 IR Inten -- 60.4529 89.7957 14.1107 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 0.06 -0.02 0.00 0.00 0.00 5 1 0.01 -0.06 0.00 0.00 -0.01 0.00 -0.07 0.52 0.02 6 1 0.23 -0.03 0.54 0.02 0.00 0.04 0.01 0.00 0.02 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 8 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.02 0.00 9 1 -0.01 0.00 -0.04 0.12 -0.02 0.57 -0.01 0.00 -0.03 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 0.00 12 1 0.00 0.00 0.00 -0.01 0.12 0.01 -0.04 0.34 0.02 13 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.45 -0.33 -0.08 14 1 0.00 0.00 0.00 0.02 -0.01 0.00 0.48 -0.21 0.04 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.15 0.76 -0.19 -0.01 0.05 -0.01 -0.01 0.03 -0.01 17 1 0.00 0.06 0.02 0.04 -0.75 -0.27 0.00 0.05 0.02 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2752.0995 2757.7892 2766.7605 Red. masses -- 1.0703 1.0717 1.0791 Frc consts -- 4.7762 4.8024 4.8670 IR Inten -- 64.5894 213.2462 135.9148 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.09 0.69 0.03 -0.04 0.31 0.01 0.04 -0.35 -0.01 6 1 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 7 6 0.01 -0.05 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 8 6 -0.01 0.02 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 9 1 0.01 0.00 0.02 -0.01 0.00 -0.03 -0.01 0.00 -0.04 10 6 -0.04 -0.02 -0.01 -0.01 -0.01 0.00 -0.03 -0.03 -0.01 11 6 -0.01 0.00 0.00 0.04 -0.02 0.00 -0.04 0.02 0.00 12 1 0.04 -0.32 -0.02 -0.08 0.71 0.04 -0.06 0.48 0.03 13 1 0.48 0.36 0.09 0.15 0.11 0.03 0.41 0.31 0.07 14 1 0.15 -0.07 0.01 -0.53 0.23 -0.05 0.54 -0.23 0.05 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.03 -0.01 0.00 0.01 0.00 0.01 -0.03 0.01 17 1 0.00 -0.04 -0.01 0.00 0.06 0.02 0.00 0.06 0.02 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 16 and mass 31.97207 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 744.056632620.882213181.00010 X 0.99998 0.00026 0.00617 Y -0.00032 0.99996 0.00942 Z -0.00617 -0.00942 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11641 0.03305 0.02723 Rotational constants (GHZ): 2.42554 0.68860 0.56735 Zero-point vibrational energy 356047.7 (Joules/Mol) 85.09744 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 66.24 166.42 211.65 340.59 389.63 (Kelvin) 426.65 490.77 505.61 620.29 641.20 674.30 803.27 832.32 925.88 995.92 1068.85 1148.74 1195.60 1241.33 1267.96 1298.25 1365.58 1397.92 1416.98 1508.08 1536.70 1560.54 1588.44 1627.80 1655.28 1664.43 1726.46 1779.45 1792.59 1820.27 1825.20 1831.33 1861.94 1948.22 2144.03 2204.66 2357.90 2373.83 3817.05 3820.47 3913.42 3934.08 3952.93 3959.65 3967.84 3980.75 Zero-point correction= 0.135611 (Hartree/Particle) Thermal correction to Energy= 0.145000 Thermal correction to Enthalpy= 0.145945 Thermal correction to Gibbs Free Energy= 0.100420 Sum of electronic and zero-point Energies= 0.056644 Sum of electronic and thermal Energies= 0.066033 Sum of electronic and thermal Enthalpies= 0.066977 Sum of electronic and thermal Free Energies= 0.021453 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.989 36.541 95.813 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.207 Vibrational 89.212 30.579 24.341 Vibration 1 0.595 1.979 4.981 Vibration 2 0.608 1.936 3.172 Vibration 3 0.617 1.906 2.709 Vibration 4 0.656 1.785 1.827 Vibration 5 0.674 1.727 1.591 Vibration 6 0.690 1.680 1.436 Vibration 7 0.721 1.593 1.207 Vibration 8 0.728 1.572 1.160 Vibration 9 0.792 1.402 0.855 Vibration 10 0.805 1.370 0.809 Vibration 11 0.826 1.320 0.741 Vibration 12 0.914 1.122 0.527 Vibration 13 0.935 1.078 0.488 Q Log10(Q) Ln(Q) Total Bot 0.645472D-46 -46.190122 -106.356687 Total V=0 0.153696D+17 16.186662 37.271165 Vib (Bot) 0.845685D-60 -60.072791 -138.322714 Vib (Bot) 1 0.449187D+01 0.652427 1.502268 Vib (Bot) 2 0.176854D+01 0.247614 0.570152 Vib (Bot) 3 0.137956D+01 0.139739 0.321761 Vib (Bot) 4 0.829555D+00 -0.081155 -0.186866 Vib (Bot) 5 0.713358D+00 -0.146692 -0.337772 Vib (Bot) 6 0.642567D+00 -0.192081 -0.442284 Vib (Bot) 7 0.543990D+00 -0.264409 -0.608825 Vib (Bot) 8 0.524530D+00 -0.280230 -0.645253 Vib (Bot) 9 0.403795D+00 -0.393839 -0.906848 Vib (Bot) 10 0.386146D+00 -0.413248 -0.951540 Vib (Bot) 11 0.360311D+00 -0.443322 -1.020786 Vib (Bot) 12 0.278843D+00 -0.554640 -1.277106 Vib (Bot) 13 0.263810D+00 -0.578709 -1.332527 Vib (V=0) 0.201369D+03 2.303992 5.305138 Vib (V=0) 1 0.501961D+01 0.700670 1.613352 Vib (V=0) 2 0.233786D+01 0.368818 0.849235 Vib (V=0) 3 0.196737D+01 0.293886 0.676697 Vib (V=0) 4 0.146859D+01 0.166900 0.384301 Vib (V=0) 5 0.137114D+01 0.137081 0.315640 Vib (V=0) 6 0.131418D+01 0.118656 0.273215 Vib (V=0) 7 0.123887D+01 0.093025 0.214197 Vib (V=0) 8 0.122466D+01 0.088015 0.202663 Vib (V=0) 9 0.114269D+01 0.057928 0.133385 Vib (V=0) 10 0.113175D+01 0.053751 0.123766 Vib (V=0) 11 0.111630D+01 0.047781 0.110019 Vib (V=0) 12 0.107250D+01 0.030396 0.069990 Vib (V=0) 13 0.106533D+01 0.027483 0.063283 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.891569D+06 5.950155 13.700738 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014975 0.000009795 -0.000031418 2 6 -0.000015213 0.000013159 0.000009977 3 6 0.000037150 -0.000005265 0.000009723 4 6 -0.000045298 0.000016797 0.000006299 5 1 0.000002714 -0.000000783 -0.000001425 6 1 -0.000001721 -0.000008653 0.000013271 7 6 0.000013673 0.000005454 -0.000006210 8 6 -0.000017835 -0.000011439 -0.000005608 9 1 0.000016278 0.000000396 -0.000006727 10 6 0.000003712 -0.000014871 -0.000008702 11 6 -0.000005213 0.000015935 0.000006481 12 1 0.000001272 -0.000002788 0.000005734 13 1 -0.000003308 -0.000003758 0.000007082 14 1 0.000000151 0.000001472 -0.000004361 15 8 -0.000007810 0.000024937 0.000004874 16 1 -0.000001593 -0.000008313 0.000010259 17 1 0.000007962 0.000000281 -0.000009147 18 16 0.000003276 -0.000032571 -0.000020999 19 8 0.000026777 0.000000215 0.000020898 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045298 RMS 0.000014184 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000033896 RMS 0.000008026 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 --- 0.00110 0.00604 0.00682 0.01161 0.01233 Eigenvalues --- 0.01781 0.01823 0.02267 0.02699 0.02777 Eigenvalues --- 0.02997 0.03304 0.03747 0.04168 0.04468 Eigenvalues --- 0.06089 0.07069 0.08309 0.08368 0.08939 Eigenvalues --- 0.09099 0.10927 0.11037 0.11094 0.11840 Eigenvalues --- 0.14166 0.14527 0.15188 0.15632 0.16198 Eigenvalues --- 0.16384 0.19374 0.21237 0.24581 0.25088 Eigenvalues --- 0.25231 0.25794 0.26356 0.26461 0.27383 Eigenvalues --- 0.27934 0.28123 0.33877 0.38437 0.40292 Eigenvalues --- 0.48167 0.49196 0.52694 0.53122 0.53610 Eigenvalues --- 0.68714 Angle between quadratic step and forces= 67.28 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00057365 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83891 -0.00001 0.00000 -0.00002 -0.00002 2.83888 R2 2.09193 0.00001 0.00000 0.00008 0.00008 2.09201 R3 2.70759 0.00000 0.00000 -0.00004 -0.00004 2.70755 R4 2.09531 -0.00001 0.00000 -0.00006 -0.00006 2.09525 R5 2.66178 0.00001 0.00000 0.00000 0.00000 2.66178 R6 2.64720 -0.00001 0.00000 -0.00002 -0.00002 2.64719 R7 2.80366 -0.00001 0.00000 -0.00008 -0.00008 2.80359 R8 2.65583 0.00002 0.00000 0.00006 0.00006 2.65590 R9 2.10315 0.00000 0.00000 -0.00002 -0.00002 2.10314 R10 2.08980 0.00000 0.00000 0.00005 0.00005 2.08984 R11 3.47979 0.00000 0.00000 0.00006 0.00006 3.47985 R12 2.05886 0.00000 0.00000 0.00000 0.00000 2.05886 R13 2.63826 0.00000 0.00000 -0.00001 -0.00001 2.63825 R14 2.63726 0.00000 0.00000 -0.00002 -0.00002 2.63724 R15 2.05671 0.00000 0.00000 0.00001 0.00001 2.05672 R16 2.64464 0.00002 0.00000 0.00005 0.00005 2.64469 R17 2.05839 0.00000 0.00000 0.00001 0.00001 2.05841 R18 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R19 3.17299 0.00003 0.00000 0.00015 0.00015 3.17314 R20 2.76832 0.00003 0.00000 0.00006 0.00006 2.76838 A1 1.96499 -0.00002 0.00000 -0.00023 -0.00023 1.96476 A2 1.90093 0.00001 0.00000 0.00013 0.00013 1.90105 A3 1.97781 0.00000 0.00000 0.00006 0.00006 1.97787 A4 1.91531 0.00000 0.00000 -0.00001 -0.00001 1.91530 A5 1.90226 0.00000 0.00000 -0.00002 -0.00002 1.90223 A6 1.79456 0.00000 0.00000 0.00010 0.00010 1.79466 A7 2.08060 0.00000 0.00000 -0.00003 -0.00003 2.08057 A8 2.10686 -0.00001 0.00000 -0.00002 -0.00002 2.10684 A9 2.09505 0.00001 0.00000 0.00005 0.00005 2.09510 A10 2.10385 0.00000 0.00000 0.00005 0.00005 2.10391 A11 2.08230 -0.00001 0.00000 -0.00004 -0.00004 2.08226 A12 2.09661 0.00000 0.00000 -0.00001 -0.00001 2.09660 A13 1.91794 0.00001 0.00000 0.00022 0.00022 1.91816 A14 1.96189 0.00000 0.00000 -0.00004 -0.00004 1.96184 A15 1.98099 0.00002 0.00000 0.00018 0.00018 1.98117 A16 1.82827 0.00000 0.00000 0.00002 0.00002 1.82830 A17 1.89529 -0.00002 0.00000 -0.00018 -0.00018 1.89511 A18 1.87202 -0.00001 0.00000 -0.00022 -0.00022 1.87180 A19 2.09336 0.00000 0.00000 -0.00002 -0.00002 2.09334 A20 2.09844 0.00000 0.00000 -0.00001 -0.00001 2.09843 A21 2.09138 0.00000 0.00000 0.00003 0.00003 2.09141 A22 2.09959 0.00000 0.00000 0.00001 0.00001 2.09960 A23 2.09371 0.00000 0.00000 -0.00003 -0.00003 2.09368 A24 2.08985 0.00000 0.00000 0.00002 0.00002 2.08987 A25 2.09814 0.00000 0.00000 0.00001 0.00001 2.09815 A26 2.09223 0.00000 0.00000 0.00000 0.00000 2.09224 A27 2.09281 0.00000 0.00000 -0.00001 -0.00001 2.09280 A28 2.09266 0.00000 0.00000 -0.00001 -0.00001 2.09265 A29 2.09522 0.00000 0.00000 0.00001 0.00001 2.09523 A30 2.09529 0.00000 0.00000 0.00000 0.00000 2.09528 A31 2.08415 0.00000 0.00000 -0.00001 -0.00001 2.08414 A32 1.77643 -0.00001 0.00000 0.00003 0.00003 1.77646 A33 1.80189 0.00000 0.00000 -0.00001 -0.00001 1.80188 A34 1.91204 0.00001 0.00000 0.00001 0.00001 1.91205 D1 -1.28902 0.00000 0.00000 0.00060 0.00060 -1.28842 D2 1.89199 0.00000 0.00000 0.00043 0.00043 1.89243 D3 0.83944 0.00000 0.00000 0.00053 0.00053 0.83997 D4 -2.26273 0.00000 0.00000 0.00036 0.00036 -2.26237 D5 2.82520 0.00001 0.00000 0.00077 0.00077 2.82597 D6 -0.27697 0.00001 0.00000 0.00060 0.00060 -0.27637 D7 -1.10395 0.00001 0.00000 0.00025 0.00025 -1.10369 D8 1.05436 -0.00001 0.00000 0.00005 0.00005 1.05441 D9 3.07657 0.00000 0.00000 0.00007 0.00007 3.07664 D10 0.08563 -0.00001 0.00000 -0.00093 -0.00093 0.08471 D11 -3.08730 -0.00001 0.00000 -0.00075 -0.00075 -3.08805 D12 -3.09511 -0.00001 0.00000 -0.00076 -0.00076 -3.09587 D13 0.01514 -0.00001 0.00000 -0.00058 -0.00058 0.01456 D14 -0.03735 0.00000 0.00000 0.00050 0.00050 -0.03685 D15 3.10197 0.00000 0.00000 0.00055 0.00055 3.10252 D16 -3.13919 0.00000 0.00000 0.00033 0.00033 -3.13886 D17 0.00013 0.00000 0.00000 0.00038 0.00038 0.00051 D18 1.41727 0.00000 0.00000 0.00072 0.00072 1.41800 D19 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 29 15:45:22 2017.