Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9028. 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 08-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_guessts _tsberny_pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=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=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=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; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.60017 -1.33776 -0.38028 C -1.38778 -1.56927 0.17122 C -0.53152 -0.47777 0.63617 C -1.00981 0.89818 0.42362 C -2.3385 1.07115 -0.17516 C -3.09372 0.01744 -0.55263 H 1.04054 -1.76649 1.33005 H -3.24371 -2.15368 -0.71071 H -1.01117 -2.58322 0.30611 C 0.71067 -0.74543 1.14755 C -0.23318 1.97637 0.68099 H -2.68805 2.0967 -0.30253 H -4.0805 0.14425 -0.99408 H 0.73223 1.93776 1.17052 O 1.59053 1.14803 -0.73341 O 3.28679 -0.6772 -0.04033 S 2.02663 -0.21172 -0.53275 H -0.52503 2.9848 0.41498 H 1.23497 -0.03666 1.79067 Add virtual bond connecting atoms O15 and H14 Dist= 4.22D+00. Add virtual bond connecting atoms S17 and C10 Dist= 4.16D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3519 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4525 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0904 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4631 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.09 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4721 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3697 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4676 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3535 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3502 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0909 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0884 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0884 calculate D2E/DX2 analytically ! ! R14 R(10,17) 2.2 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.0913 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0831 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.083 calculate D2E/DX2 analytically ! ! R18 R(14,15) 2.2328 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.442 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4308 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8568 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.6512 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.492 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.7838 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3079 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.8993 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.4678 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.2376 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 122.0858 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.5942 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 122.0515 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.2112 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.9019 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.648 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.4501 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.3228 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.7016 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.9754 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.3834 calculate D2E/DX2 analytically ! ! A20 A(3,10,17) 102.1173 calculate D2E/DX2 analytically ! ! A21 A(3,10,19) 121.9254 calculate D2E/DX2 analytically ! ! A22 A(7,10,17) 100.0416 calculate D2E/DX2 analytically ! ! A23 A(7,10,19) 111.3993 calculate D2E/DX2 analytically ! ! A24 A(17,10,19) 90.2961 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 124.6802 calculate D2E/DX2 analytically ! ! A26 A(4,11,18) 122.7126 calculate D2E/DX2 analytically ! ! A27 A(14,11,18) 112.6068 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 88.2718 calculate D2E/DX2 analytically ! ! A29 A(14,15,17) 109.337 calculate D2E/DX2 analytically ! ! A30 A(10,17,15) 98.8666 calculate D2E/DX2 analytically ! ! A31 A(10,17,16) 100.6636 calculate D2E/DX2 analytically ! ! A32 A(15,17,16) 128.391 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.9833 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.858 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -178.9527 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.078 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.6968 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.4623 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.3646 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.4763 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -2.8679 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -177.7275 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 178.2102 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 3.3506 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 3.0727 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -172.5835 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 177.8308 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 2.1746 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -7.3833 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,17) 102.4853 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,19) -159.467 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) 178.0006 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,17) -72.1308 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,19) 25.9168 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -1.5721 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 178.504 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 174.1677 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -5.7562 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -8.0569 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,18) 172.1993 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,14) 176.3981 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -3.3457 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -0.3525 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 179.8136 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.5679 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.2661 calculate D2E/DX2 analytically ! ! D35 D(3,10,17,15) 55.8111 calculate D2E/DX2 analytically ! ! D36 D(3,10,17,16) -172.2025 calculate D2E/DX2 analytically ! ! D37 D(7,10,17,15) -178.8133 calculate D2E/DX2 analytically ! ! D38 D(7,10,17,16) -46.8269 calculate D2E/DX2 analytically ! ! D39 D(19,10,17,15) -67.0076 calculate D2E/DX2 analytically ! ! D40 D(19,10,17,16) 64.9788 calculate D2E/DX2 analytically ! ! D41 D(4,11,14,15) 75.4736 calculate D2E/DX2 analytically ! ! D42 D(18,11,14,15) -104.76 calculate D2E/DX2 analytically ! ! D43 D(11,14,15,17) -113.4979 calculate D2E/DX2 analytically ! ! D44 D(14,15,17,10) 24.7821 calculate D2E/DX2 analytically ! ! D45 D(14,15,17,16) -86.4744 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 107 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.600167 -1.337764 -0.380279 2 6 0 -1.387779 -1.569272 0.171220 3 6 0 -0.531522 -0.477765 0.636173 4 6 0 -1.009808 0.898181 0.423623 5 6 0 -2.338496 1.071150 -0.175158 6 6 0 -3.093719 0.017443 -0.552625 7 1 0 1.040539 -1.766486 1.330054 8 1 0 -3.243705 -2.153681 -0.710709 9 1 0 -1.011167 -2.583221 0.306111 10 6 0 0.710673 -0.745430 1.147547 11 6 0 -0.233176 1.976368 0.680989 12 1 0 -2.688047 2.096704 -0.302527 13 1 0 -4.080500 0.144246 -0.994075 14 1 0 0.732232 1.937759 1.170518 15 8 0 1.590528 1.148028 -0.733410 16 8 0 3.286791 -0.677198 -0.040326 17 16 0 2.026632 -0.211724 -0.532754 18 1 0 -0.525031 2.984804 0.414981 19 1 0 1.234974 -0.036658 1.790670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351899 0.000000 3 C 2.460095 1.463128 0.000000 4 C 2.859187 2.508963 1.472129 0.000000 5 C 2.431751 2.827661 2.514468 1.467606 0.000000 6 C 1.452544 2.439641 2.867634 2.464030 1.350238 7 H 4.045217 2.697873 2.147941 3.482239 4.662158 8 H 1.090434 2.136304 3.461029 3.948527 3.392013 9 H 2.132420 1.090011 2.184478 3.483385 3.917633 10 C 3.694154 2.456711 1.369743 2.487082 3.787736 11 C 4.208611 3.763580 2.472607 1.353470 2.446381 12 H 3.436472 3.918484 3.487069 2.186375 1.090949 13 H 2.182770 3.397764 3.954725 3.465175 2.136435 14 H 4.923302 4.218093 2.778013 2.161777 3.462835 15 O 4.885262 4.131875 3.003674 2.857078 3.969230 16 O 5.933649 4.763628 3.882903 4.599764 5.892262 17 S 4.764293 3.741219 2.825123 3.371426 4.563769 18 H 4.860373 4.641483 3.469633 2.142214 2.701664 19 H 4.595019 3.442435 2.155910 2.789586 4.226276 6 7 8 9 10 6 C 0.000000 7 H 4.880468 0.000000 8 H 2.182032 4.761237 0.000000 9 H 3.440625 2.434135 2.490513 0.000000 10 C 4.236267 1.088428 4.590576 2.655226 0.000000 11 C 3.679932 4.006569 5.296925 4.640652 2.918341 12 H 2.133177 5.611765 4.305943 5.008399 4.661731 13 H 1.088436 5.939488 2.461908 4.307013 5.322913 14 H 4.614622 3.720475 6.007243 4.921981 2.683374 15 O 4.822144 3.613138 5.854196 4.666009 2.810218 16 O 6.438624 2.847830 6.728803 4.714381 2.837619 17 S 5.125515 2.619106 5.619548 3.944099 2.200000 18 H 4.042233 5.085580 5.921351 5.590267 3.997282 19 H 4.922554 1.800632 5.549527 3.705948 1.091264 11 12 13 14 15 11 C 0.000000 12 H 2.647296 0.000000 13 H 4.578691 2.495848 0.000000 14 H 1.083117 3.727390 5.573557 0.000000 15 O 2.452054 4.403618 5.765074 2.232776 0.000000 16 O 4.466752 6.592569 7.474047 3.850963 2.586334 17 S 3.371595 5.254526 6.134867 3.032636 1.442004 18 H 1.082997 2.445849 4.763987 1.802179 3.027893 19 H 2.727477 4.931815 6.003482 2.129709 2.810850 16 17 18 19 16 O 0.000000 17 S 1.430787 0.000000 18 H 5.305426 4.198449 0.000000 19 H 2.823613 2.460827 3.757575 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 -2.600167 -1.337764 -0.380279 2 6 0 -1.387779 -1.569272 0.171220 3 6 0 -0.531522 -0.477765 0.636173 4 6 0 -1.009808 0.898181 0.423623 5 6 0 -2.338496 1.071150 -0.175158 6 6 0 -3.093719 0.017443 -0.552625 7 1 0 1.040539 -1.766486 1.330054 8 1 0 -3.243705 -2.153681 -0.710709 9 1 0 -1.011167 -2.583221 0.306111 10 6 0 0.710673 -0.745430 1.147547 11 6 0 -0.233176 1.976368 0.680989 12 1 0 -2.688047 2.096704 -0.302527 13 1 0 -4.080500 0.144246 -0.994075 14 1 0 0.732232 1.937759 1.170518 15 8 0 1.590528 1.148028 -0.733410 16 8 0 3.286791 -0.677198 -0.040326 17 16 0 2.026632 -0.211724 -0.532754 18 1 0 -0.525031 2.984804 0.414981 19 1 0 1.234974 -0.036658 1.790670 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0008108 0.6731569 0.5723970 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -4.913603343818 -2.528007506948 -0.718623400303 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -2.622522043423 -2.965494153306 0.323558672257 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 -1.004430878170 -0.902844800883 1.202192506920 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 -1.908260512184 1.697316284663 0.800531217376 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -4.419116958395 2.024180246097 -0.331000886200 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -5.846281535759 0.032962547432 -1.044310140402 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 1.966333951718 -3.338174460241 2.513437565733 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -6.129713871997 -4.069867221914 -1.343045606393 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -1.910828445506 -4.881580053898 0.578465720048 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 1.342977491192 -1.408658273277 2.168549318399 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 -0.440638789480 3.734794480318 1.286882473292 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 -5.079672678111 3.962196420050 -0.571693414019 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 -7.711027386342 0.272585432298 -1.878529741764 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 1.383717939285 3.661834100760 2.211958217397 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 3.005662366624 2.169458842525 -1.385944279335 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 O16 Shell 16 SP 6 bf 43 - 46 6.211134993182 -1.279718328461 -0.076205332251 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 S17 Shell 17 SPD 6 bf 47 - 55 3.829779571949 -0.400100020502 -1.006759392415 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 H18 Shell 18 S 6 bf 56 - 56 -0.992164869227 5.640462325718 0.784200204135 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 H19 Shell 19 S 6 bf 57 - 57 2.333762750758 -0.069273271823 3.383875658159 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 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 335.3975305179 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=1902523. 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) = -0.198635928439E-02 A.U. after 21 cycles NFock= 20 Conv=0.58D-08 -V/T= 0.9999 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 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= 57 RMS=1.42D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.77D-03 Max=7.04D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.12D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=3.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.58D-05 Max=6.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.98D-06 Max=6.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.94D-06 Max=1.58D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.94D-07 Max=4.97D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.22D-07 Max=1.28D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.64D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.45D-09 Max=3.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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 -- -1.16640 -1.10474 -1.07476 -1.02392 -1.00062 Alpha occ. eigenvalues -- -0.91299 -0.85274 -0.78099 -0.74325 -0.71462 Alpha occ. eigenvalues -- -0.64123 -0.61786 -0.60090 -0.55475 -0.54351 Alpha occ. eigenvalues -- -0.53828 -0.53519 -0.51949 -0.51221 -0.49744 Alpha occ. eigenvalues -- -0.48713 -0.46146 -0.44060 -0.42787 -0.42208 Alpha occ. eigenvalues -- -0.40897 -0.39565 -0.35022 -0.30989 Alpha virt. eigenvalues -- -0.05229 -0.00372 0.02636 0.03142 0.04128 Alpha virt. eigenvalues -- 0.08427 0.10522 0.13050 0.13268 0.14539 Alpha virt. eigenvalues -- 0.15769 0.17335 0.18102 0.18679 0.19676 Alpha virt. eigenvalues -- 0.20161 0.20495 0.20908 0.21118 0.21452 Alpha virt. eigenvalues -- 0.21591 0.21630 0.22699 0.29066 0.29952 Alpha virt. eigenvalues -- 0.30657 0.31019 0.34246 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16640 -1.10474 -1.07476 -1.02392 -1.00062 1 1 C 1S 0.01155 0.32006 -0.10998 0.36905 -0.17326 2 1PX 0.00675 0.07993 -0.01761 0.00195 -0.10734 3 1PY 0.00381 0.08147 -0.02419 0.06671 0.08006 4 1PZ 0.00286 0.04012 -0.00970 0.00392 -0.04694 5 2 C 1S 0.02847 0.34103 -0.08816 0.13207 -0.37199 6 1PX 0.01180 -0.03134 0.02800 -0.17055 -0.03128 7 1PY 0.01241 0.11452 -0.01963 -0.01241 -0.01670 8 1PZ 0.00391 -0.00978 0.01018 -0.07879 -0.01636 9 3 C 1S 0.08342 0.39811 -0.02960 -0.29556 -0.29161 10 1PX 0.03521 -0.05645 0.03950 -0.14710 -0.06099 11 1PY 0.00726 0.02743 0.01568 -0.07838 0.19273 12 1PZ -0.00114 -0.03496 0.00951 -0.06342 -0.01673 13 4 C 1S 0.05131 0.38912 -0.02956 -0.28261 0.31336 14 1PX 0.02006 -0.02097 0.04001 -0.16469 -0.06434 15 1PY -0.01142 -0.06560 0.01690 -0.04257 0.19493 16 1PZ 0.00354 -0.01670 0.01042 -0.06782 -0.03493 17 5 C 1S 0.01550 0.33289 -0.08762 0.14260 0.38138 18 1PX 0.00838 0.04591 0.00792 -0.12740 0.03865 19 1PY -0.00485 -0.10424 0.03434 -0.11174 0.01525 20 1PZ 0.00291 0.01687 0.00339 -0.05986 0.01625 21 6 C 1S 0.00962 0.31196 -0.10787 0.36412 0.16709 22 1PX 0.00614 0.11115 -0.02902 0.04752 0.03326 23 1PY -0.00011 -0.00508 0.00545 -0.04751 0.14186 24 1PZ 0.00252 0.05004 -0.01334 0.02009 0.01940 25 7 H 1S 0.04720 0.05664 -0.01347 -0.11381 -0.13317 26 8 H 1S 0.00231 0.09330 -0.03587 0.14249 -0.07051 27 9 H 1S 0.01144 0.10481 -0.02724 0.02999 -0.16996 28 10 C 1S 0.12154 0.17987 0.00185 -0.32869 -0.29099 29 1PX 0.01919 -0.10153 -0.00452 0.08716 0.09344 30 1PY 0.02568 0.02761 0.02084 -0.04999 0.03349 31 1PZ -0.03826 -0.03852 -0.00540 0.02732 0.03778 32 11 C 1S 0.03766 0.18889 0.02102 -0.32142 0.32202 33 1PX 0.00357 -0.05387 0.01789 0.03091 -0.09507 34 1PY -0.02027 -0.08756 -0.00465 0.09602 -0.04596 35 1PZ -0.00022 -0.01931 -0.00066 0.00235 -0.03430 36 12 H 1S 0.00438 0.10290 -0.02641 0.03468 0.17617 37 13 H 1S 0.00179 0.08960 -0.03466 0.13857 0.06620 38 14 H 1S 0.02886 0.06844 0.02330 -0.14055 0.09679 39 15 O 1S 0.41925 0.04467 0.58848 0.15887 0.03916 40 1PX 0.09606 -0.02188 0.03311 0.04681 0.00140 41 1PY -0.22656 -0.00701 -0.18056 -0.05112 0.00281 42 1PZ 0.05483 0.01009 0.02276 -0.02106 0.00332 43 16 O 1S 0.44402 -0.16649 -0.55735 -0.01243 0.05042 44 1PX -0.22428 0.05410 0.15825 0.00785 -0.00388 45 1PY 0.11223 -0.02287 -0.03130 0.01325 0.01125 46 1PZ -0.07925 0.02711 0.06028 -0.01416 -0.01290 47 17 S 1S 0.62870 -0.05565 0.01567 0.03298 -0.00328 48 1PX 0.14184 -0.10613 -0.30217 0.02625 0.04742 49 1PY 0.14921 0.03343 0.33217 0.08404 0.02528 50 1PZ 0.08618 -0.00778 -0.12095 -0.06278 -0.02583 51 1D 0 -0.04966 0.00578 -0.00996 -0.01134 -0.00514 52 1D+1 0.03668 -0.01325 -0.02800 0.00718 0.00721 53 1D-1 -0.02930 0.00379 -0.00235 -0.00534 0.00036 54 1D+2 -0.00294 -0.01174 -0.08005 -0.01675 -0.00022 55 1D-2 -0.06737 0.00945 -0.00090 -0.01039 -0.00710 56 18 H 1S 0.00945 0.06234 0.00537 -0.10912 0.14601 57 19 H 1S 0.06632 0.06277 0.00498 -0.14384 -0.08642 6 7 8 9 10 O O O O O Eigenvalues -- -0.91299 -0.85274 -0.78099 -0.74325 -0.71462 1 1 C 1S 0.28510 0.29123 0.08754 -0.18580 -0.14514 2 1PX 0.12129 -0.19179 -0.17306 0.00012 0.03132 3 1PY -0.15100 0.04152 0.15898 0.11955 0.11512 4 1PZ 0.05011 -0.08784 -0.07259 0.00846 0.01472 5 2 C 1S 0.28070 -0.20090 -0.28907 0.11003 0.09396 6 1PX -0.16208 -0.13491 -0.03135 0.20393 0.14317 7 1PY -0.05304 -0.07867 0.20492 0.04702 0.06753 8 1PZ -0.07695 -0.06868 -0.00469 0.10559 0.05728 9 3 C 1S -0.12648 -0.19060 0.22849 0.16198 0.09381 10 1PX -0.16308 0.22859 -0.06042 -0.03385 -0.08490 11 1PY 0.02637 0.01734 0.29595 -0.16999 -0.07879 12 1PZ -0.07229 0.10252 -0.01374 0.00348 -0.09240 13 4 C 1S 0.13824 -0.17186 0.20521 -0.19977 -0.09982 14 1PX 0.12269 0.17605 0.14689 0.13709 0.10991 15 1PY 0.14563 0.16171 -0.27466 -0.01393 -0.03619 16 1PZ 0.04634 0.07056 0.07278 0.05792 0.03657 17 5 C 1S -0.29342 -0.18859 -0.28635 -0.08642 -0.10038 18 1PX 0.15558 -0.13352 0.07651 -0.21239 -0.12713 19 1PY 0.07914 -0.03812 -0.18344 -0.07275 -0.08647 20 1PZ 0.07003 -0.06559 0.03206 -0.09951 -0.06452 21 6 C 1S -0.28709 0.28001 0.11667 0.20821 0.14112 22 1PX -0.00154 -0.10777 -0.03628 -0.10311 -0.06521 23 1PY -0.20457 -0.17525 -0.22732 0.09805 0.05562 24 1PZ -0.00869 -0.05670 -0.02330 -0.04223 -0.02976 25 7 H 1S -0.14989 0.14555 -0.17679 -0.07585 -0.13302 26 8 H 1S 0.14159 0.19355 0.04327 -0.13979 -0.13428 27 9 H 1S 0.11561 -0.07738 -0.25127 0.07395 0.03873 28 10 C 1S -0.33695 0.30098 -0.16259 -0.12352 -0.21620 29 1PX 0.02921 0.10141 -0.11548 -0.18936 -0.05373 30 1PY 0.00640 0.02659 0.14051 -0.03736 0.01335 31 1PZ 0.00743 0.05318 -0.04351 -0.02962 -0.14037 32 11 C 1S 0.35823 0.28971 -0.14755 0.21784 0.15497 33 1PX -0.02713 0.08375 0.01542 0.14502 0.07839 34 1PY -0.01783 0.04968 -0.17438 0.12730 0.08158 35 1PZ -0.00628 0.03857 0.01613 0.04712 0.04291 36 12 H 1S -0.12117 -0.07380 -0.25044 -0.03171 -0.06641 37 13 H 1S -0.13881 0.18328 0.06265 0.16768 0.11224 38 14 H 1S 0.14347 0.19182 -0.05980 0.18409 0.11225 39 15 O 1S 0.05410 -0.06790 0.02933 0.31098 -0.40373 40 1PX -0.00228 -0.03682 -0.00152 -0.04244 0.05957 41 1PY 0.01609 0.01154 0.00676 0.17360 -0.22657 42 1PZ 0.00245 0.04685 -0.01309 -0.01709 0.02959 43 16 O 1S 0.06840 -0.06959 0.07325 0.32124 -0.38700 44 1PX 0.00697 -0.01913 0.02879 0.15011 -0.20109 45 1PY 0.01065 -0.00912 0.00363 -0.03356 0.07227 46 1PZ -0.01712 0.02782 -0.01131 0.02449 -0.10231 47 17 S 1S -0.02941 0.03222 -0.05049 -0.30882 0.41051 48 1PX 0.05639 -0.05896 0.02833 0.07187 -0.02440 49 1PY 0.02770 -0.03510 0.02222 0.04262 -0.03047 50 1PZ -0.04004 0.07388 -0.03113 -0.03605 -0.04789 51 1D 0 -0.00724 0.01122 -0.00590 -0.01227 0.00005 52 1D+1 0.00877 -0.00983 0.00417 0.00858 -0.00203 53 1D-1 0.00115 0.00465 0.00094 0.00063 0.00412 54 1D+2 0.00059 0.00329 0.00376 0.00367 0.00216 55 1D-2 -0.00780 0.00791 -0.00574 -0.00856 0.00262 56 18 H 1S 0.15928 0.14101 -0.16989 0.14634 0.10064 57 19 H 1S -0.13572 0.19950 -0.07608 -0.12852 -0.15393 11 12 13 14 15 O O O O O Eigenvalues -- -0.64123 -0.61786 -0.60090 -0.55475 -0.54351 1 1 C 1S -0.04060 -0.03585 0.18239 -0.00533 0.02732 2 1PX 0.25685 0.17948 -0.07552 0.04741 0.18229 3 1PY 0.24402 -0.25282 -0.12957 0.00965 0.10087 4 1PZ 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0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D 0 0.06329 52 1D+1 0.00000 0.06332 53 1D-1 0.00000 0.00000 0.06767 54 1D+2 0.00000 0.00000 0.00000 0.09686 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.18570 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.84978 57 19 H 1S 0.00000 0.81359 Gross orbital populations: 1 1 1 C 1S 1.10972 2 1PX 0.99067 3 1PY 1.01592 4 1PZ 0.93889 5 2 C 1S 1.11379 6 1PX 1.01759 7 1PY 1.07037 8 1PZ 1.05574 9 3 C 1S 1.09357 10 1PX 0.90363 11 1PY 0.93426 12 1PZ 0.87149 13 4 C 1S 1.08851 14 1PX 0.98087 15 1PY 0.96938 16 1PZ 1.03882 17 5 C 1S 1.11288 18 1PX 0.97036 19 1PY 1.05404 20 1PZ 0.95375 21 6 C 1S 1.10678 22 1PX 1.06797 23 1PY 0.98099 24 1PZ 1.04881 25 7 H 1S 0.81663 26 8 H 1S 0.85598 27 9 H 1S 0.83770 28 10 C 1S 1.13101 29 1PX 1.07678 30 1PY 1.18431 31 1PZ 1.13957 32 11 C 1S 1.13492 33 1PX 1.04527 34 1PY 1.06078 35 1PZ 0.93636 36 12 H 1S 0.85174 37 13 H 1S 0.84409 38 14 H 1S 0.83677 39 15 O 1S 1.88149 40 1PX 1.65268 41 1PY 1.50151 42 1PZ 1.63021 43 16 O 1S 1.87599 44 1PX 1.51133 45 1PY 1.63445 46 1PZ 1.63146 47 17 S 1S 1.86990 48 1PX 0.80784 49 1PY 0.83553 50 1PZ 0.78671 51 1D 0 0.06329 52 1D+1 0.06332 53 1D-1 0.06767 54 1D+2 0.09686 55 1D-2 0.18570 56 18 H 1S 0.84978 57 19 H 1S 0.81359 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055201 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.257493 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.802944 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.077572 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.091027 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.204563 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.816628 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.855978 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.837698 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.531682 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.177320 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851741 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 0.844091 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.836766 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.665880 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.653219 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.776830 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849779 19 H 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 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 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 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.813587 Mulliken charges: 1 1 C -0.055201 2 C -0.257493 3 C 0.197056 4 C -0.077572 5 C -0.091027 6 C -0.204563 7 H 0.183372 8 H 0.144022 9 H 0.162302 10 C -0.531682 11 C -0.177320 12 H 0.148259 13 H 0.155909 14 H 0.163234 15 O -0.665880 16 O -0.653219 17 S 1.223170 18 H 0.150221 19 H 0.186413 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.088821 2 C -0.095191 3 C 0.197056 4 C -0.077572 5 C 0.057232 6 C -0.048654 10 C -0.161898 11 C 0.136135 15 O -0.665880 16 O -0.653219 17 S 1.223170 APT charges: 1 1 C -0.055201 2 C -0.257493 3 C 0.197056 4 C -0.077572 5 C -0.091027 6 C -0.204563 7 H 0.183372 8 H 0.144022 9 H 0.162302 10 C -0.531682 11 C -0.177320 12 H 0.148259 13 H 0.155909 14 H 0.163234 15 O -0.665880 16 O -0.653219 17 S 1.223170 18 H 0.150221 19 H 0.186413 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.088821 2 C -0.095191 3 C 0.197056 4 C -0.077572 5 C 0.057232 6 C -0.048654 10 C -0.161898 11 C 0.136135 15 O -0.665880 16 O -0.653219 17 S 1.223170 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.8359 Y= -0.0164 Z= 0.0747 Tot= 3.8366 N-N= 3.353975305179D+02 E-N=-5.992655918745D+02 KE=-3.425391750273D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166399 -0.910616 2 O -1.104740 -1.094820 3 O -1.074758 -0.870970 4 O -1.023923 -1.014399 5 O -1.000620 -1.004315 6 O -0.912993 -0.909972 7 O -0.852740 -0.856433 8 O -0.780987 -0.774797 9 O -0.743253 -0.696340 10 O -0.714617 -0.643852 11 O -0.641232 -0.622044 12 O -0.617855 -0.578951 13 O -0.600895 -0.610100 14 O -0.554754 -0.453532 15 O -0.543508 -0.478479 16 O -0.538277 -0.511770 17 O -0.535191 -0.417985 18 O -0.519492 -0.416198 19 O -0.512207 -0.506331 20 O -0.497444 -0.462130 21 O -0.487132 -0.450175 22 O -0.461461 -0.444043 23 O -0.440596 -0.433021 24 O -0.427872 -0.324279 25 O -0.422085 -0.269345 26 O -0.408968 -0.380344 27 O -0.395652 -0.369698 28 O -0.350218 -0.320588 29 O -0.309894 -0.301432 30 V -0.052288 -0.290697 31 V -0.003723 -0.207799 32 V 0.026364 -0.262681 33 V 0.031419 -0.165133 34 V 0.041282 -0.140632 35 V 0.084268 -0.231748 36 V 0.105219 -0.038795 37 V 0.130496 -0.216709 38 V 0.132677 -0.212070 39 V 0.145385 -0.230096 40 V 0.157692 -0.196045 41 V 0.173354 -0.205009 42 V 0.181021 -0.207447 43 V 0.186793 -0.215073 44 V 0.196760 -0.220021 45 V 0.201610 -0.238854 46 V 0.204948 -0.243588 47 V 0.209079 -0.238573 48 V 0.211181 -0.225516 49 V 0.214518 -0.215280 50 V 0.215913 -0.248059 51 V 0.216300 -0.229531 52 V 0.226988 -0.252143 53 V 0.290656 -0.065558 54 V 0.299519 -0.119017 55 V 0.306567 -0.091828 56 V 0.310187 -0.103475 57 V 0.342464 -0.035367 Total kinetic energy from orbitals=-3.425391750273D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 123.435 -11.884 105.085 21.777 -3.639 35.550 Calling FoFJK, ICntrl= 100147 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 -0.000008223 0.000001422 -0.000005300 2 6 0.000010365 0.000013431 0.000003524 3 6 -0.000007490 -0.000011291 0.000008562 4 6 0.000001518 0.000005580 -0.000002212 5 6 -0.000002306 -0.000010221 -0.000003548 6 6 0.000000725 0.000004589 0.000000392 7 1 -0.000006237 0.000005043 -0.000002898 8 1 0.000000449 -0.000001510 -0.000000404 9 1 -0.000000684 -0.000005249 0.000002588 10 6 -0.010265873 -0.004176120 0.013106173 11 6 -0.000791504 0.000367326 0.000614717 12 1 -0.000002632 0.000000823 0.000002055 13 1 0.000001398 0.000001438 0.000001128 14 1 0.000001367 0.000000924 -0.000006275 15 8 0.000793472 -0.000369677 -0.000612501 16 8 0.000007161 0.000002450 0.000003592 17 16 0.010273598 0.004164414 -0.013115739 18 1 -0.000005005 -0.000000148 0.000008121 19 1 -0.000000101 0.000006775 -0.000001976 ------------------------------------------------------------------- Cartesian Forces: Max 0.013115739 RMS 0.003222164 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016171037 RMS 0.001707440 Search for a saddle point. Step number 1 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00456 0.00265 0.00494 0.00785 0.00868 Eigenvalues --- 0.01072 0.01642 0.01829 0.02123 0.02210 Eigenvalues --- 0.02269 0.02375 0.02581 0.02764 0.02979 Eigenvalues --- 0.03055 0.03832 0.04370 0.04706 0.05177 Eigenvalues --- 0.06251 0.06832 0.07722 0.09273 0.10386 Eigenvalues --- 0.10934 0.11107 0.11139 0.12067 0.14412 Eigenvalues --- 0.14720 0.14896 0.16562 0.25127 0.25753 Eigenvalues --- 0.26104 0.26200 0.27216 0.27531 0.27654 Eigenvalues --- 0.27974 0.32260 0.37753 0.39056 0.42225 Eigenvalues --- 0.46262 0.50933 0.63838 0.64890 0.67454 Eigenvalues --- 0.71643 Eigenvectors required to have negative eigenvalues: A28 R14 R18 D27 D43 1 0.39490 0.26996 0.25956 0.25333 0.25150 D41 D22 D21 D29 D15 1 -0.25135 -0.24243 -0.19991 0.19585 0.18093 RFO step: Lambda0=3.840008119D-03 Lambda=-6.48665770D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.729 Iteration 1 RMS(Cart)= 0.10912453 RMS(Int)= 0.00659997 Iteration 2 RMS(Cart)= 0.01309190 RMS(Int)= 0.00167763 Iteration 3 RMS(Cart)= 0.00007752 RMS(Int)= 0.00167618 Iteration 4 RMS(Cart)= 0.00000059 RMS(Int)= 0.00167618 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55472 0.00001 0.00000 0.00179 0.00219 2.55691 R2 2.74491 0.00000 0.00000 -0.00380 -0.00313 2.74178 R3 2.06062 0.00000 0.00000 -0.00017 -0.00017 2.06045 R4 2.76491 -0.00001 0.00000 -0.00150 -0.00175 2.76316 R5 2.05982 0.00000 0.00000 -0.00066 -0.00066 2.05916 R6 2.78192 0.00011 0.00000 -0.01036 -0.01129 2.77063 R7 2.58844 -0.00004 0.00000 0.00052 0.00099 2.58943 R8 2.77337 0.00000 0.00000 -0.00679 -0.00717 2.76621 R9 2.55769 0.00019 0.00000 0.01176 0.01104 2.56873 R10 2.55158 -0.00001 0.00000 0.00298 0.00326 2.55484 R11 2.06159 0.00000 0.00000 -0.00018 -0.00018 2.06141 R12 2.05685 0.00000 0.00000 -0.00062 -0.00062 2.05623 R13 2.05683 -0.00001 0.00000 -0.00699 -0.00699 2.04984 R14 4.15740 0.01617 0.00000 0.14316 0.14450 4.30190 R15 2.06219 0.00000 0.00000 -0.00572 -0.00572 2.05647 R16 2.04679 0.00043 0.00000 -0.00246 -0.00271 2.04409 R17 2.04657 0.00000 0.00000 0.00029 0.00029 2.04686 R18 4.21934 0.00187 0.00000 -0.04908 -0.05005 4.16928 R19 2.72499 -0.00011 0.00000 0.00820 0.00825 2.73324 R20 2.70380 0.00001 0.00000 -0.00251 -0.00251 2.70128 A1 2.10935 0.00001 0.00000 0.00003 0.00011 2.10945 A2 2.12321 -0.00001 0.00000 -0.00117 -0.00121 2.12200 A3 2.05062 0.00000 0.00000 0.00114 0.00110 2.05173 A4 2.12553 0.00000 0.00000 -0.00084 -0.00168 2.12384 A5 2.11722 -0.00001 0.00000 0.00050 0.00092 2.11814 A6 2.04028 0.00000 0.00000 0.00036 0.00078 2.04106 A7 2.05020 -0.00002 0.00000 0.00082 0.00054 2.05074 A8 2.09854 0.00015 0.00000 0.00290 0.00579 2.10433 A9 2.13080 -0.00011 0.00000 -0.00687 -0.01019 2.12061 A10 2.05241 -0.00001 0.00000 0.00520 0.00540 2.05781 A11 2.13020 0.00022 0.00000 -0.00963 -0.01399 2.11621 A12 2.09808 -0.00021 0.00000 0.00200 0.00546 2.10354 A13 2.12759 0.00000 0.00000 -0.00139 -0.00248 2.12510 A14 2.03589 0.00000 0.00000 0.00249 0.00301 2.03890 A15 2.11970 0.00000 0.00000 -0.00108 -0.00055 2.11915 A16 2.10003 0.00001 0.00000 -0.00094 -0.00099 2.09904 A17 2.05428 0.00000 0.00000 0.00186 0.00188 2.05616 A18 2.12887 0.00000 0.00000 -0.00091 -0.00089 2.12798 A19 2.11854 0.00003 0.00000 0.00512 0.00615 2.12469 A20 1.78228 -0.00021 0.00000 -0.03479 -0.03464 1.74765 A21 2.12800 -0.00001 0.00000 0.01038 0.00844 2.13644 A22 1.74606 0.00054 0.00000 0.04653 0.04726 1.79332 A23 1.94428 0.00000 0.00000 -0.00362 -0.00323 1.94106 A24 1.57596 -0.00039 0.00000 -0.03624 -0.03695 1.53902 A25 2.17608 0.00012 0.00000 -0.00105 -0.00532 2.17076 A26 2.14174 -0.00007 0.00000 -0.00435 -0.00257 2.13916 A27 1.96536 -0.00006 0.00000 0.00522 0.00675 1.97211 A28 1.54063 0.00157 0.00000 -0.23926 -0.24309 1.29755 A29 1.90829 0.00087 0.00000 -0.02445 -0.02857 1.87972 A30 1.72555 -0.00166 0.00000 -0.02718 -0.03089 1.69466 A31 1.75691 0.00047 0.00000 -0.00861 -0.00841 1.74850 A32 2.24085 0.00031 0.00000 0.00058 0.00170 2.24255 D1 0.01716 -0.00003 0.00000 0.00122 0.00151 0.01867 D2 3.13911 -0.00021 0.00000 0.00261 0.00282 -3.14126 D3 -3.12331 0.00009 0.00000 -0.00054 -0.00041 -3.12372 D4 -0.00136 -0.00009 0.00000 0.00084 0.00090 -0.00046 D5 0.01216 0.00015 0.00000 -0.01862 -0.01855 -0.00639 D6 -3.13221 0.00007 0.00000 -0.01804 -0.01821 3.13277 D7 -3.13050 0.00004 0.00000 -0.01692 -0.01671 3.13597 D8 0.00831 -0.00004 0.00000 -0.01635 -0.01637 -0.00805 D9 -0.05005 -0.00025 0.00000 0.04331 0.04303 -0.00703 D10 -3.10193 -0.00042 0.00000 0.08230 0.08271 -3.01922 D11 3.11036 -0.00007 0.00000 0.04198 0.04177 -3.13106 D12 0.05848 -0.00024 0.00000 0.08097 0.08146 0.13993 D13 0.05363 0.00039 0.00000 -0.06909 -0.06931 -0.01568 D14 -3.01215 0.00043 0.00000 -0.03245 -0.03188 -3.04403 D15 3.10373 0.00058 0.00000 -0.10832 -0.10850 2.99523 D16 0.03795 0.00062 0.00000 -0.07167 -0.07107 -0.03312 D17 -0.12886 0.00033 0.00000 0.05914 0.05916 -0.06970 D18 1.78871 0.00088 0.00000 0.09453 0.09585 1.88455 D19 -2.78322 0.00026 0.00000 0.03064 0.03068 -2.75254 D20 3.10670 0.00015 0.00000 0.09955 0.09985 -3.07664 D21 -1.25892 0.00070 0.00000 0.13494 0.13653 -1.12239 D22 0.45233 0.00008 0.00000 0.07105 0.07137 0.52370 D23 -0.02744 -0.00029 0.00000 0.05523 0.05569 0.02825 D24 3.11548 -0.00012 0.00000 0.04521 0.04572 -3.12198 D25 3.03980 -0.00031 0.00000 0.01875 0.01765 3.05745 D26 -0.10047 -0.00014 0.00000 0.00873 0.00769 -0.09277 D27 -0.14062 0.00106 0.00000 -0.13889 -0.13982 -0.28044 D28 3.00545 0.00069 0.00000 -0.08630 -0.08892 2.91652 D29 3.07873 0.00109 0.00000 -0.10142 -0.10138 2.97735 D30 -0.05839 0.00072 0.00000 -0.04883 -0.05048 -0.10888 D31 -0.00615 0.00002 0.00000 -0.01114 -0.01142 -0.01757 D32 3.13834 0.00010 0.00000 -0.01174 -0.01179 3.12655 D33 3.13405 -0.00016 0.00000 -0.00064 -0.00100 3.13305 D34 -0.00464 -0.00008 0.00000 -0.00124 -0.00137 -0.00601 D35 0.97409 -0.00002 0.00000 -0.07970 -0.08099 0.89310 D36 -3.00550 -0.00016 0.00000 -0.09303 -0.09357 -3.09907 D37 -3.12088 0.00015 0.00000 -0.06889 -0.06948 3.09282 D38 -0.81728 0.00001 0.00000 -0.08222 -0.08205 -0.89934 D39 -1.16950 0.00012 0.00000 -0.07601 -0.07750 -1.24700 D40 1.13409 -0.00002 0.00000 -0.08935 -0.09008 1.04402 D41 1.31726 0.00120 0.00000 0.17998 0.17389 1.49115 D42 -1.82841 0.00153 0.00000 0.13203 0.12728 -1.70113 D43 -1.98091 0.00011 0.00000 -0.18276 -0.17582 -2.15673 D44 0.43253 -0.00042 0.00000 0.10613 0.10389 0.53642 D45 -1.50926 0.00030 0.00000 0.14233 0.14222 -1.36705 Item Value Threshold Converged? Maximum Force 0.016171 0.000450 NO RMS Force 0.001707 0.000300 NO Maximum Displacement 0.509879 0.001800 NO RMS Displacement 0.118064 0.001200 NO Predicted change in Energy=-1.189850D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.627919 -1.340310 -0.344228 2 6 0 -1.440993 -1.596818 0.252579 3 6 0 -0.549446 -0.520858 0.683266 4 6 0 -0.983764 0.857640 0.436846 5 6 0 -2.266099 1.061402 -0.239060 6 6 0 -3.052466 0.023042 -0.601331 7 1 0 1.052223 -1.822798 1.281225 8 1 0 -3.298812 -2.143642 -0.649852 9 1 0 -1.113997 -2.617482 0.449247 10 6 0 0.706278 -0.802640 1.153790 11 6 0 -0.168175 1.912122 0.702588 12 1 0 -2.563124 2.093462 -0.430342 13 1 0 -4.012447 0.171894 -1.091493 14 1 0 0.717065 1.858643 1.321887 15 8 0 1.365927 1.252612 -0.697871 16 8 0 3.270796 -0.407382 -0.128048 17 16 0 1.964182 -0.059982 -0.592186 18 1 0 -0.375801 2.913908 0.346873 19 1 0 1.255826 -0.117330 1.796131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353059 0.000000 3 C 2.459124 1.462203 0.000000 4 C 2.853823 2.503473 1.466155 0.000000 5 C 2.431089 2.826418 2.510205 1.463814 0.000000 6 C 1.450886 2.439253 2.865506 2.460466 1.351963 7 H 4.051954 2.706530 2.148941 3.470298 4.652004 8 H 1.090342 2.136560 3.459717 3.943102 3.392278 9 H 2.133712 1.089660 2.183876 3.477583 3.916030 10 C 3.694593 2.460421 1.370269 2.475233 3.774879 11 C 4.210045 3.759685 2.462749 1.359314 2.451879 12 H 3.435463 3.917107 3.482770 2.184869 1.090854 13 H 2.182220 3.398124 3.952473 3.461067 2.137193 14 H 4.919163 4.211989 2.770183 2.162897 3.459974 15 O 4.774842 4.111132 2.953200 2.639059 3.665881 16 O 5.975945 4.874484 3.907090 4.474445 5.729472 17 S 4.773690 3.830236 2.856136 3.254431 4.390613 18 H 4.862924 4.635749 3.455565 2.146148 2.710779 19 H 4.600032 3.441551 2.158776 2.795351 4.235017 6 7 8 9 10 6 C 0.000000 7 H 4.878485 0.000000 8 H 2.181183 4.771111 0.000000 9 H 3.440020 2.452798 2.491176 0.000000 10 C 4.229699 1.084731 4.592619 2.665227 0.000000 11 C 3.686185 3.971627 5.298981 4.634228 2.887591 12 H 2.134323 5.597972 4.306097 5.006659 4.646060 13 H 1.088108 5.937968 2.462931 4.307610 5.315766 14 H 4.612761 3.696890 6.002775 4.914264 2.666609 15 O 4.587304 3.670610 5.770323 4.737460 2.843913 16 O 6.355541 2.985216 6.815176 4.944110 2.894147 17 S 5.017343 2.729260 5.660748 4.135284 2.276465 18 H 4.052250 5.034744 5.925897 5.581369 3.954078 19 H 4.932434 1.793099 5.552792 3.698772 1.088235 11 12 13 14 15 11 C 0.000000 12 H 2.655597 0.000000 13 H 4.585362 2.496013 0.000000 14 H 1.081685 3.726270 5.571159 0.000000 15 O 2.179382 4.026915 5.499981 2.206290 0.000000 16 O 4.230434 6.354543 7.369491 3.709275 2.590136 17 S 3.180028 5.015976 6.001930 2.983303 1.446368 18 H 1.083151 2.462027 4.776267 1.805157 2.623930 19 H 2.709666 4.942587 6.014709 2.102294 2.847615 16 17 18 19 16 O 0.000000 17 S 1.429458 0.000000 18 H 4.955217 3.898893 0.000000 19 H 2.801196 2.491810 3.735098 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 -2.681357 -1.197937 -0.422907 2 6 0 -1.514980 -1.562701 0.157851 3 6 0 -0.561834 -0.571763 0.655436 4 6 0 -0.910578 0.843229 0.494858 5 6 0 -2.175018 1.166158 -0.168212 6 6 0 -3.021218 0.202035 -0.595080 7 1 0 0.955100 -2.003307 1.172680 8 1 0 -3.398305 -1.938459 -0.778514 9 1 0 -1.251420 -2.611598 0.290937 10 6 0 0.672272 -0.958057 1.108644 11 6 0 -0.033781 1.827624 0.826414 12 1 0 -2.407996 2.224251 -0.295187 13 1 0 -3.968099 0.439130 -1.075893 14 1 0 0.843679 1.682078 1.441980 15 8 0 1.464025 1.164171 -0.610984 16 8 0 3.262010 -0.640771 -0.143824 17 16 0 1.981059 -0.186408 -0.586622 18 1 0 -0.178593 2.860320 0.533522 19 1 0 1.259367 -0.348618 1.792866 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0102151 0.6910234 0.5913375 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 337.2443697871 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:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_guessts_tsberny_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999048 -0.039838 -0.004177 0.017287 Ang= -5.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.318479304974E-02 A.U. after 17 cycles NFock= 16 Conv=0.26D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000544599 0.000844817 -0.000236141 2 6 0.000662533 0.000343581 0.000292013 3 6 -0.002247463 0.001185671 -0.002155025 4 6 -0.004302727 -0.004778809 -0.000075528 5 6 0.001041688 0.000218210 0.000986506 6 6 -0.000077120 -0.001223543 -0.000070678 7 1 -0.000085068 -0.000152136 -0.000156057 8 1 0.000012922 0.000056952 0.000012339 9 1 0.000008247 0.000076161 0.000006254 10 6 -0.002290263 -0.002796114 0.006743314 11 6 0.003164871 0.003186930 -0.001387271 12 1 0.000036575 -0.000060307 0.000047322 13 1 0.000077644 -0.000039271 -0.000001076 14 1 0.000162868 0.000515011 0.001757313 15 8 -0.000072832 0.002913606 -0.001389538 16 8 0.000197518 -0.000170836 0.000093864 17 16 0.004452625 -0.000586033 -0.004584233 18 1 -0.000521426 0.000318473 0.000495073 19 1 0.000324008 0.000147636 -0.000378452 ------------------------------------------------------------------- Cartesian Forces: Max 0.006743314 RMS 0.001846983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006259660 RMS 0.000999336 Search for a saddle point. Step number 2 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.00721 0.00265 0.00556 0.00784 0.00864 Eigenvalues --- 0.01069 0.01725 0.01829 0.02195 0.02221 Eigenvalues --- 0.02294 0.02385 0.02574 0.02765 0.02978 Eigenvalues --- 0.03055 0.03818 0.04351 0.04633 0.05179 Eigenvalues --- 0.06244 0.06791 0.07724 0.09259 0.10386 Eigenvalues --- 0.10933 0.11106 0.11137 0.11992 0.14390 Eigenvalues --- 0.14719 0.14884 0.16532 0.25067 0.25752 Eigenvalues --- 0.26101 0.26195 0.27215 0.27518 0.27652 Eigenvalues --- 0.27974 0.32218 0.37755 0.39052 0.42214 Eigenvalues --- 0.46236 0.50930 0.63814 0.64885 0.67443 Eigenvalues --- 0.71639 Eigenvectors required to have negative eigenvalues: A28 D27 R14 R18 D41 1 0.39481 0.29058 0.27857 0.26712 -0.25800 D22 D29 D43 D21 D19 1 -0.25075 0.22358 0.20585 -0.20265 -0.16948 RFO step: Lambda0=7.320098306D-04 Lambda=-1.27466416D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06325798 RMS(Int)= 0.00227647 Iteration 2 RMS(Cart)= 0.00278042 RMS(Int)= 0.00069752 Iteration 3 RMS(Cart)= 0.00000687 RMS(Int)= 0.00069750 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00069750 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55691 0.00019 0.00000 0.00337 0.00351 2.56042 R2 2.74178 -0.00107 0.00000 -0.00606 -0.00577 2.73600 R3 2.06045 -0.00005 0.00000 -0.00024 -0.00024 2.06021 R4 2.76316 -0.00059 0.00000 -0.00407 -0.00421 2.75895 R5 2.05916 -0.00007 0.00000 -0.00073 -0.00073 2.05843 R6 2.77063 -0.00102 0.00000 -0.01672 -0.01679 2.75384 R7 2.58943 0.00217 0.00000 0.00828 0.00844 2.59788 R8 2.76621 -0.00104 0.00000 -0.01011 -0.01024 2.75597 R9 2.56873 0.00515 0.00000 0.02070 0.02076 2.58949 R10 2.55484 0.00045 0.00000 0.00481 0.00496 2.55980 R11 2.06141 -0.00008 0.00000 -0.00035 -0.00035 2.06106 R12 2.05623 -0.00007 0.00000 -0.00075 -0.00075 2.05547 R13 2.04984 0.00010 0.00000 -0.00323 -0.00323 2.04662 R14 4.30190 0.00626 0.00000 0.07301 0.07329 4.37519 R15 2.05647 0.00003 0.00000 -0.00392 -0.00392 2.05255 R16 2.04409 0.00109 0.00000 0.00074 0.00075 2.04484 R17 2.04686 0.00023 0.00000 0.00088 0.00088 2.04774 R18 4.16928 0.00153 0.00000 0.01636 0.01596 4.18524 R19 2.73324 0.00317 0.00000 0.01651 0.01623 2.74947 R20 2.70128 0.00025 0.00000 0.00101 0.00101 2.70229 A1 2.10945 -0.00016 0.00000 -0.00077 -0.00072 2.10873 A2 2.12200 0.00010 0.00000 -0.00129 -0.00132 2.12069 A3 2.05173 0.00005 0.00000 0.00206 0.00204 2.05377 A4 2.12384 0.00009 0.00000 -0.00203 -0.00241 2.12144 A5 2.11814 -0.00001 0.00000 0.00025 0.00044 2.11859 A6 2.04106 -0.00008 0.00000 0.00174 0.00193 2.04299 A7 2.05074 0.00001 0.00000 0.00111 0.00128 2.05202 A8 2.10433 -0.00041 0.00000 0.00097 0.00230 2.10663 A9 2.12061 0.00043 0.00000 -0.00323 -0.00477 2.11583 A10 2.05781 0.00012 0.00000 0.00519 0.00519 2.06300 A11 2.11621 0.00013 0.00000 -0.00997 -0.01181 2.10440 A12 2.10354 -0.00027 0.00000 0.00118 0.00245 2.10599 A13 2.12510 0.00010 0.00000 -0.00231 -0.00265 2.12245 A14 2.03890 -0.00008 0.00000 0.00367 0.00384 2.04274 A15 2.11915 -0.00001 0.00000 -0.00140 -0.00124 2.11791 A16 2.09904 -0.00016 0.00000 -0.00171 -0.00164 2.09740 A17 2.05616 0.00005 0.00000 0.00276 0.00273 2.05889 A18 2.12798 0.00011 0.00000 -0.00105 -0.00109 2.12690 A19 2.12469 -0.00030 0.00000 -0.00247 -0.00173 2.12296 A20 1.74765 0.00073 0.00000 -0.01233 -0.01288 1.73477 A21 2.13644 0.00020 0.00000 0.00591 0.00497 2.14141 A22 1.79332 0.00001 0.00000 0.02567 0.02570 1.81902 A23 1.94106 0.00014 0.00000 0.00262 0.00274 1.94380 A24 1.53902 -0.00088 0.00000 -0.02676 -0.02631 1.51270 A25 2.17076 -0.00019 0.00000 -0.00557 -0.00870 2.16206 A26 2.13916 -0.00004 0.00000 -0.00705 -0.00699 2.13217 A27 1.97211 0.00019 0.00000 0.00879 0.00869 1.98079 A28 1.29755 0.00111 0.00000 -0.15617 -0.15740 1.14015 A29 1.87972 0.00016 0.00000 -0.02981 -0.03021 1.84951 A30 1.69466 -0.00018 0.00000 -0.00389 -0.00524 1.68941 A31 1.74850 -0.00011 0.00000 -0.01192 -0.01153 1.73696 A32 2.24255 0.00013 0.00000 -0.00662 -0.00586 2.23668 D1 0.01867 -0.00005 0.00000 0.00158 0.00164 0.02031 D2 -3.14126 -0.00020 0.00000 -0.00076 -0.00070 3.14123 D3 -3.12372 0.00005 0.00000 0.00173 0.00176 -3.12196 D4 -0.00046 -0.00010 0.00000 -0.00061 -0.00058 -0.00104 D5 -0.00639 0.00008 0.00000 -0.00886 -0.00885 -0.01524 D6 3.13277 0.00004 0.00000 -0.00860 -0.00862 3.12415 D7 3.13597 -0.00001 0.00000 -0.00901 -0.00896 3.12701 D8 -0.00805 -0.00006 0.00000 -0.00875 -0.00873 -0.01679 D9 -0.00703 -0.00013 0.00000 0.01907 0.01904 0.01202 D10 -3.01922 -0.00048 0.00000 0.02916 0.02926 -2.98996 D11 -3.13106 0.00002 0.00000 0.02132 0.02130 -3.10976 D12 0.13993 -0.00034 0.00000 0.03141 0.03152 0.17145 D13 -0.01568 0.00025 0.00000 -0.03200 -0.03217 -0.04785 D14 -3.04403 0.00040 0.00000 0.00392 0.00360 -3.04042 D15 2.99523 0.00055 0.00000 -0.04185 -0.04188 2.95335 D16 -0.03312 0.00070 0.00000 -0.00593 -0.00611 -0.03923 D17 -0.06970 0.00026 0.00000 0.04162 0.04153 -0.02817 D18 1.88455 0.00067 0.00000 0.06366 0.06351 1.94806 D19 -2.75254 0.00012 0.00000 0.02472 0.02449 -2.72805 D20 -3.07664 -0.00008 0.00000 0.05177 0.05165 -3.02500 D21 -1.12239 0.00033 0.00000 0.07382 0.07363 -1.04876 D22 0.52370 -0.00022 0.00000 0.03487 0.03461 0.55831 D23 0.02825 -0.00022 0.00000 0.02621 0.02636 0.05461 D24 -3.12198 -0.00006 0.00000 0.02125 0.02140 -3.10058 D25 3.05745 -0.00035 0.00000 -0.01020 -0.01041 3.04705 D26 -0.09277 -0.00018 0.00000 -0.01516 -0.01537 -0.10814 D27 -0.28044 -0.00021 0.00000 -0.14783 -0.14764 -0.42808 D28 2.91652 0.00062 0.00000 -0.05665 -0.05709 2.85944 D29 2.97735 -0.00008 0.00000 -0.11121 -0.11113 2.86622 D30 -0.10888 0.00075 0.00000 -0.02002 -0.02057 -0.12945 D31 -0.01757 0.00006 0.00000 -0.00556 -0.00559 -0.02316 D32 3.12655 0.00011 0.00000 -0.00584 -0.00583 3.12072 D33 3.13305 -0.00012 0.00000 -0.00039 -0.00044 3.13261 D34 -0.00601 -0.00007 0.00000 -0.00067 -0.00068 -0.00669 D35 0.89310 0.00005 0.00000 -0.05512 -0.05626 0.83683 D36 -3.09907 0.00009 0.00000 -0.06738 -0.06785 3.11627 D37 3.09282 0.00001 0.00000 -0.05297 -0.05363 3.03919 D38 -0.89934 0.00006 0.00000 -0.06524 -0.06522 -0.96455 D39 -1.24700 -0.00005 0.00000 -0.05506 -0.05596 -1.30297 D40 1.04402 0.00000 0.00000 -0.06732 -0.06755 0.97647 D41 1.49115 0.00084 0.00000 0.13983 0.13880 1.62996 D42 -1.70113 0.00008 0.00000 0.05595 0.05487 -1.64625 D43 -2.15673 0.00116 0.00000 -0.08167 -0.07779 -2.23452 D44 0.53642 -0.00024 0.00000 0.05532 0.05532 0.59174 D45 -1.36705 0.00002 0.00000 0.07744 0.07758 -1.28947 Item Value Threshold Converged? Maximum Force 0.006260 0.000450 NO RMS Force 0.000999 0.000300 NO Maximum Displacement 0.315462 0.001800 NO RMS Displacement 0.064382 0.001200 NO Predicted change in Energy=-2.786302D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.649932 -1.339776 -0.323374 2 6 0 -1.470201 -1.610215 0.285634 3 6 0 -0.559510 -0.544734 0.694180 4 6 0 -0.970791 0.829515 0.437420 5 6 0 -2.230683 1.052517 -0.262480 6 6 0 -3.039123 0.024104 -0.614194 7 1 0 1.053413 -1.858849 1.238554 8 1 0 -3.337639 -2.135008 -0.611880 9 1 0 -1.168398 -2.632719 0.509057 10 6 0 0.705103 -0.837467 1.146911 11 6 0 -0.115786 1.871004 0.686390 12 1 0 -2.500999 2.086613 -0.479579 13 1 0 -3.988608 0.186938 -1.119244 14 1 0 0.697524 1.826620 1.398752 15 8 0 1.260782 1.313236 -0.680727 16 8 0 3.261954 -0.240446 -0.120596 17 16 0 1.944313 0.031046 -0.605354 18 1 0 -0.278854 2.861452 0.278161 19 1 0 1.266686 -0.168344 1.792393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354914 0.000000 3 C 2.457107 1.459972 0.000000 4 C 2.846778 2.494941 1.457270 0.000000 5 C 2.429515 2.822925 2.501845 1.458396 0.000000 6 C 1.447831 2.437664 2.860752 2.456130 1.354588 7 H 4.052631 2.708967 2.150525 3.459265 4.638366 8 H 1.090216 2.137350 3.457278 3.935911 3.392307 9 H 2.135318 1.089274 2.182819 3.468608 3.912120 10 C 3.697339 2.463917 1.374738 2.467960 3.765271 11 C 4.213150 3.756851 2.456164 1.370299 2.458265 12 H 3.433180 3.913392 3.474346 2.182366 1.090668 13 H 2.180899 3.397914 3.947476 3.455912 2.138591 14 H 4.919070 4.213063 2.774865 2.168330 3.454465 15 O 4.739183 4.115663 2.942088 2.542471 3.526079 16 O 6.016647 4.943134 3.919188 4.401401 5.644551 17 S 4.802682 3.891851 2.879138 3.197305 4.311793 18 H 4.861499 4.627652 3.442955 2.152419 2.715543 19 H 4.603110 3.440910 2.163962 2.799639 4.236106 6 7 8 9 10 6 C 0.000000 7 H 4.871040 0.000000 8 H 2.179652 4.773019 0.000000 9 H 3.438024 2.463227 2.491951 0.000000 10 C 4.226467 1.083023 4.595729 2.672040 0.000000 11 C 3.694381 3.947621 5.302261 4.628495 2.867361 12 H 2.135799 5.581442 4.305758 5.002531 4.634092 13 H 1.087710 5.930129 2.464267 4.307600 5.311854 14 H 4.611241 3.706076 6.001640 4.915173 2.675975 15 O 4.489484 3.713322 5.748096 4.784043 2.876554 16 O 6.325914 3.056823 6.883702 5.074195 2.915561 17 S 4.983448 2.786647 5.708840 4.245766 2.315251 18 H 4.057822 4.997852 5.925618 5.570504 3.924908 19 H 4.936465 1.791656 5.554107 3.694554 1.086162 11 12 13 14 15 11 C 0.000000 12 H 2.663684 0.000000 13 H 4.592945 2.496180 0.000000 14 H 1.082083 3.718370 5.566749 0.000000 15 O 2.018676 3.845721 5.386738 2.214736 0.000000 16 O 4.064305 6.225408 7.331481 3.627325 2.594680 17 S 3.049271 4.899181 5.957175 2.965638 1.454959 18 H 1.083618 2.472342 4.782054 1.811053 2.384726 19 H 2.700632 4.943899 6.018469 2.111582 2.882956 16 17 18 19 16 O 0.000000 17 S 1.429992 0.000000 18 H 4.724204 3.705976 0.000000 19 H 2.765108 2.499625 3.723070 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 -2.741119 -1.100335 -0.446701 2 6 0 -1.596175 -1.549849 0.121483 3 6 0 -0.586469 -0.629642 0.636492 4 6 0 -0.859258 0.798084 0.532457 5 6 0 -2.088296 1.218390 -0.130662 6 6 0 -2.992815 0.318643 -0.585865 7 1 0 0.886908 -2.147262 1.024754 8 1 0 -3.502752 -1.788127 -0.814707 9 1 0 -1.397522 -2.615229 0.231110 10 6 0 0.641352 -1.092665 1.046330 11 6 0 0.093288 1.717294 0.886615 12 1 0 -2.254498 2.291455 -0.232965 13 1 0 -3.919651 0.627802 -1.063892 14 1 0 0.895484 1.516296 1.584457 15 8 0 1.413463 1.177867 -0.542094 16 8 0 3.249515 -0.616665 -0.166686 17 16 0 1.966954 -0.165971 -0.610295 18 1 0 0.030251 2.757293 0.588860 19 1 0 1.263654 -0.555815 1.756457 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0389113 0.6974524 0.5977028 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 338.2464087287 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:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_guessts_tsberny_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999558 -0.027474 -0.002300 0.011123 Ang= -3.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.379583879919E-02 A.U. after 17 cycles NFock= 16 Conv=0.32D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001134391 0.001564484 -0.000532631 2 6 0.001442412 0.000693351 0.000746782 3 6 -0.004387257 0.001924665 -0.002283892 4 6 -0.006655347 -0.007794656 -0.000914868 5 6 0.001860222 0.000506567 0.001803757 6 6 -0.000264482 -0.002188165 -0.000067384 7 1 -0.000236090 -0.000036238 0.000226304 8 1 0.000043210 0.000045242 -0.000032838 9 1 0.000046947 0.000075657 -0.000100903 10 6 0.004588956 0.000269163 -0.000701031 11 6 0.008116113 0.004105217 -0.005405432 12 1 -0.000005128 -0.000074310 0.000062916 13 1 0.000079951 -0.000027460 0.000015391 14 1 0.000407897 0.000296235 0.001752614 15 8 -0.003955381 0.006582521 0.002210651 16 8 0.000287318 -0.000018571 0.000159380 17 16 0.001489843 -0.006887611 0.001282629 18 1 -0.001469634 0.001228618 0.001233873 19 1 -0.000255161 -0.000264707 0.000544680 ------------------------------------------------------------------- Cartesian Forces: Max 0.008116113 RMS 0.002685121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008056223 RMS 0.001327890 Search for a saddle point. Step number 3 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.02220 0.00266 0.00700 0.00825 0.00932 Eigenvalues --- 0.01080 0.01791 0.01898 0.02202 0.02219 Eigenvalues --- 0.02344 0.02423 0.02619 0.02873 0.03046 Eigenvalues --- 0.03093 0.03783 0.04404 0.04538 0.05159 Eigenvalues --- 0.06237 0.06745 0.07780 0.09201 0.10384 Eigenvalues --- 0.10933 0.11106 0.11132 0.11885 0.14350 Eigenvalues --- 0.14717 0.14872 0.16491 0.24955 0.25750 Eigenvalues --- 0.26097 0.26188 0.27208 0.27486 0.27651 Eigenvalues --- 0.27974 0.32129 0.37664 0.39032 0.42187 Eigenvalues --- 0.46157 0.50916 0.63781 0.64871 0.67240 Eigenvalues --- 0.71611 Eigenvectors required to have negative eigenvalues: A28 D27 R18 D41 D29 1 0.42433 0.35044 0.31403 -0.28565 0.28466 R14 D22 D21 D43 D19 1 0.27089 -0.21083 -0.17658 0.17309 -0.15338 RFO step: Lambda0=1.023279329D-03 Lambda=-8.48789128D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05122787 RMS(Int)= 0.00108440 Iteration 2 RMS(Cart)= 0.00124342 RMS(Int)= 0.00026240 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00026240 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56042 0.00060 0.00000 -0.00198 -0.00189 2.55853 R2 2.73600 -0.00183 0.00000 0.00052 0.00068 2.73669 R3 2.06021 -0.00005 0.00000 -0.00006 -0.00006 2.06015 R4 2.75895 -0.00114 0.00000 0.00347 0.00340 2.76235 R5 2.05843 -0.00008 0.00000 0.00008 0.00008 2.05851 R6 2.75384 -0.00202 0.00000 0.00686 0.00655 2.76040 R7 2.59788 0.00352 0.00000 -0.00605 -0.00624 2.59164 R8 2.75597 -0.00173 0.00000 0.00233 0.00225 2.75822 R9 2.58949 0.00806 0.00000 -0.00266 -0.00263 2.58686 R10 2.55980 0.00087 0.00000 -0.00164 -0.00156 2.55824 R11 2.06106 -0.00008 0.00000 -0.00002 -0.00002 2.06105 R12 2.05547 -0.00008 0.00000 0.00004 0.00004 2.05552 R13 2.04662 -0.00002 0.00000 -0.00084 -0.00084 2.04577 R14 4.37519 -0.00199 0.00000 0.04547 0.04551 4.42070 R15 2.05255 0.00003 0.00000 -0.00244 -0.00244 2.05011 R16 2.04484 0.00190 0.00000 0.00364 0.00382 2.04866 R17 2.04774 0.00088 0.00000 0.00014 0.00014 2.04788 R18 4.18524 -0.00224 0.00000 -0.02580 -0.02584 4.15940 R19 2.74947 0.00690 0.00000 -0.00483 -0.00468 2.74479 R20 2.70229 0.00032 0.00000 -0.00336 -0.00336 2.69894 A1 2.10873 -0.00030 0.00000 0.00004 0.00001 2.10875 A2 2.12069 0.00017 0.00000 0.00059 0.00061 2.12130 A3 2.05377 0.00014 0.00000 -0.00064 -0.00062 2.05314 A4 2.12144 0.00013 0.00000 0.00228 0.00201 2.12345 A5 2.11859 -0.00004 0.00000 -0.00058 -0.00044 2.11814 A6 2.04299 -0.00009 0.00000 -0.00174 -0.00160 2.04138 A7 2.05202 0.00008 0.00000 -0.00188 -0.00197 2.05006 A8 2.10663 -0.00070 0.00000 -0.00706 -0.00632 2.10031 A9 2.11583 0.00063 0.00000 0.01189 0.01098 2.12682 A10 2.06300 0.00029 0.00000 -0.00139 -0.00153 2.06146 A11 2.10440 0.00010 0.00000 0.00955 0.00892 2.11332 A12 2.10599 -0.00039 0.00000 -0.00609 -0.00545 2.10054 A13 2.12245 0.00015 0.00000 0.00253 0.00225 2.12471 A14 2.04274 -0.00007 0.00000 -0.00169 -0.00156 2.04118 A15 2.11791 -0.00007 0.00000 -0.00078 -0.00065 2.11726 A16 2.09740 -0.00033 0.00000 0.00027 0.00024 2.09764 A17 2.05889 0.00015 0.00000 -0.00072 -0.00070 2.05818 A18 2.12690 0.00018 0.00000 0.00045 0.00047 2.12736 A19 2.12296 -0.00045 0.00000 0.00244 0.00241 2.12537 A20 1.73477 -0.00004 0.00000 -0.00453 -0.00491 1.72986 A21 2.14141 0.00030 0.00000 0.00654 0.00615 2.14755 A22 1.81902 0.00045 0.00000 -0.02741 -0.02713 1.79189 A23 1.94380 -0.00003 0.00000 0.00518 0.00495 1.94875 A24 1.51270 0.00016 0.00000 -0.00207 -0.00207 1.51064 A25 2.16206 -0.00063 0.00000 0.00203 0.00175 2.16381 A26 2.13217 0.00002 0.00000 -0.00040 -0.00021 2.13196 A27 1.98079 0.00032 0.00000 -0.00205 -0.00193 1.97886 A28 1.14015 -0.00182 0.00000 0.09892 0.09874 1.23889 A29 1.84951 0.00028 0.00000 0.03022 0.03013 1.87964 A30 1.68941 0.00001 0.00000 0.00007 -0.00049 1.68893 A31 1.73696 0.00024 0.00000 -0.00576 -0.00589 1.73107 A32 2.23668 -0.00038 0.00000 0.00577 0.00612 2.24280 D1 0.02031 -0.00002 0.00000 -0.00019 -0.00010 0.02021 D2 3.14123 -0.00009 0.00000 -0.00223 -0.00217 3.13906 D3 -3.12196 0.00002 0.00000 0.00102 0.00108 -3.12088 D4 -0.00104 -0.00005 0.00000 -0.00102 -0.00099 -0.00204 D5 -0.01524 0.00009 0.00000 0.01278 0.01282 -0.00241 D6 3.12415 0.00004 0.00000 0.01299 0.01296 3.13712 D7 3.12701 0.00005 0.00000 0.01161 0.01169 3.13870 D8 -0.01679 0.00000 0.00000 0.01182 0.01183 -0.00496 D9 0.01202 -0.00017 0.00000 -0.02906 -0.02918 -0.01716 D10 -2.98996 -0.00030 0.00000 -0.05363 -0.05349 -3.04345 D11 -3.10976 -0.00011 0.00000 -0.02712 -0.02721 -3.13696 D12 0.17145 -0.00024 0.00000 -0.05169 -0.05152 0.11994 D13 -0.04785 0.00028 0.00000 0.04529 0.04526 -0.00259 D14 -3.04042 0.00032 0.00000 0.03023 0.03024 -3.01019 D15 2.95335 0.00030 0.00000 0.06838 0.06848 3.02183 D16 -0.03923 0.00033 0.00000 0.05332 0.05346 0.01423 D17 -0.02817 0.00002 0.00000 0.00247 0.00259 -0.02558 D18 1.94806 0.00034 0.00000 -0.03423 -0.03392 1.91415 D19 -2.72805 0.00056 0.00000 -0.03842 -0.03847 -2.76652 D20 -3.02500 -0.00007 0.00000 -0.02183 -0.02169 -3.04668 D21 -1.04876 0.00026 0.00000 -0.05852 -0.05820 -1.10695 D22 0.55831 0.00047 0.00000 -0.06271 -0.06275 0.49556 D23 0.05461 -0.00023 0.00000 -0.03463 -0.03459 0.02002 D24 -3.10058 -0.00010 0.00000 -0.03017 -0.03009 -3.13067 D25 3.04705 -0.00022 0.00000 -0.01817 -0.01841 3.02864 D26 -0.10814 -0.00009 0.00000 -0.01370 -0.01391 -0.12205 D27 -0.42808 -0.00158 0.00000 0.04615 0.04605 -0.38202 D28 2.85944 0.00104 0.00000 0.05002 0.04971 2.90915 D29 2.86622 -0.00161 0.00000 0.03028 0.03033 2.89654 D30 -0.12945 0.00101 0.00000 0.03414 0.03398 -0.09547 D31 -0.02316 0.00006 0.00000 0.00526 0.00519 -0.01797 D32 3.12072 0.00011 0.00000 0.00504 0.00505 3.12577 D33 3.13261 -0.00007 0.00000 0.00061 0.00050 3.13312 D34 -0.00669 -0.00002 0.00000 0.00039 0.00036 -0.00633 D35 0.83683 0.00066 0.00000 0.04504 0.04448 0.88131 D36 3.11627 0.00033 0.00000 0.04944 0.04903 -3.11789 D37 3.03919 0.00031 0.00000 0.03506 0.03494 3.07413 D38 -0.96455 -0.00002 0.00000 0.03946 0.03948 -0.92507 D39 -1.30297 0.00033 0.00000 0.03891 0.03874 -1.26423 D40 0.97647 0.00001 0.00000 0.04330 0.04329 1.01976 D41 1.62996 0.00068 0.00000 -0.04757 -0.04830 1.58166 D42 -1.64625 -0.00175 0.00000 -0.05104 -0.05157 -1.69782 D43 -2.23452 0.00051 0.00000 0.06360 0.06425 -2.17027 D44 0.59174 0.00053 0.00000 -0.04454 -0.04527 0.54646 D45 -1.28947 0.00034 0.00000 -0.03914 -0.03933 -1.32879 Item Value Threshold Converged? Maximum Force 0.008056 0.000450 NO RMS Force 0.001328 0.000300 NO Maximum Displacement 0.214769 0.001800 NO RMS Displacement 0.050946 0.001200 NO Predicted change in Energy= 9.618721D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.638502 -1.340683 -0.341718 2 6 0 -1.449296 -1.602099 0.250339 3 6 0 -0.554815 -0.529568 0.682032 4 6 0 -0.981064 0.844903 0.431237 5 6 0 -2.263255 1.056992 -0.233143 6 6 0 -3.058755 0.022287 -0.592642 7 1 0 1.037877 -1.843086 1.277382 8 1 0 -3.312570 -2.141784 -0.645637 9 1 0 -1.125543 -2.623746 0.445343 10 6 0 0.691602 -0.822675 1.173331 11 6 0 -0.139654 1.899374 0.663666 12 1 0 -2.558017 2.090231 -0.420416 13 1 0 -4.021273 0.178000 -1.074798 14 1 0 0.711821 1.858835 1.333466 15 8 0 1.363424 1.288947 -0.690221 16 8 0 3.284611 -0.354097 -0.105514 17 16 0 1.987526 -0.019577 -0.600960 18 1 0 -0.348158 2.896130 0.293003 19 1 0 1.253293 -0.142900 1.805274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353913 0.000000 3 C 2.459213 1.461772 0.000000 4 C 2.849798 2.497955 1.460738 0.000000 5 C 2.429289 2.822596 2.504693 1.459588 0.000000 6 C 1.448193 2.437130 2.863399 2.458012 1.353763 7 H 4.048414 2.701652 2.148590 3.466607 4.646462 8 H 1.090182 2.136779 3.459359 3.939020 3.391664 9 H 2.134189 1.089315 2.183423 3.471685 3.911850 10 C 3.695038 2.458223 1.371437 2.475748 3.773923 11 C 4.213433 3.761159 2.464236 1.368906 2.454294 12 H 3.432760 3.913115 3.477292 2.182416 1.090660 13 H 2.180793 3.397028 3.950119 3.457712 2.138138 14 H 4.926238 4.221570 2.780863 2.169777 3.456630 15 O 4.801232 4.141762 2.978207 2.636563 3.662721 16 O 6.009360 4.908565 3.923290 4.463371 5.725930 17 S 4.817952 3.878251 2.893035 3.259644 4.400390 18 H 4.857894 4.631240 3.453904 2.151095 2.706816 19 H 4.603296 3.442538 2.163432 2.802870 4.238041 6 7 8 9 10 6 C 0.000000 7 H 4.874320 0.000000 8 H 2.179549 4.765880 0.000000 9 H 3.437472 2.445834 2.491107 0.000000 10 C 4.230579 1.082577 4.591524 2.660045 0.000000 11 C 3.690924 3.971050 5.302135 4.634465 2.891418 12 H 2.134664 5.593206 4.304652 5.002310 4.645974 13 H 1.087732 5.934015 2.463298 4.306491 5.316636 14 H 4.615197 3.716675 6.009786 4.925261 2.686363 15 O 4.601045 3.713095 5.799726 4.774268 2.895361 16 O 6.373166 3.029407 6.856410 4.990411 2.928942 17 S 5.046461 2.784814 5.709359 4.191377 2.339336 18 H 4.048540 5.034904 5.920250 5.576430 3.960503 19 H 4.936704 1.793239 5.554242 3.696332 1.084870 11 12 13 14 15 11 C 0.000000 12 H 2.657093 0.000000 13 H 4.588284 2.495187 0.000000 14 H 1.084105 3.717726 5.570199 0.000000 15 O 2.113025 4.011553 5.511539 2.201060 0.000000 16 O 4.170775 6.341152 7.389084 3.686052 2.594693 17 S 3.131541 5.014563 6.030690 2.982927 1.452482 18 H 1.083691 2.458031 4.769788 1.811656 2.545443 19 H 2.722949 4.946378 6.018208 2.126672 2.879203 16 17 18 19 16 O 0.000000 17 S 1.428215 0.000000 18 H 4.890787 3.841345 0.000000 19 H 2.796778 2.518783 3.753306 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 -2.714717 -1.158143 -0.445211 2 6 0 -1.551707 -1.557357 0.121462 3 6 0 -0.581003 -0.595424 0.640302 4 6 0 -0.900930 0.823499 0.505904 5 6 0 -2.160011 1.186779 -0.136855 6 6 0 -3.029531 0.248909 -0.580708 7 1 0 0.904853 -2.070851 1.121742 8 1 0 -3.445795 -1.877733 -0.814280 9 1 0 -1.307048 -2.613287 0.229911 10 6 0 0.637176 -1.022041 1.103851 11 6 0 0.016515 1.788149 0.824731 12 1 0 -2.374927 2.251386 -0.236664 13 1 0 -3.975051 0.516755 -1.046984 14 1 0 0.859045 1.627474 1.487763 15 8 0 1.476127 1.180917 -0.577295 16 8 0 3.264702 -0.645912 -0.134430 17 16 0 1.999149 -0.173963 -0.598584 18 1 0 -0.114204 2.825292 0.539018 19 1 0 1.245352 -0.441895 1.789777 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0179309 0.6859015 0.5872147 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 336.9655469377 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:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_guessts_tsberny_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999856 0.015530 0.002782 -0.006264 Ang= 1.95 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.369152710840E-02 A.U. after 16 cycles NFock= 15 Conv=0.50D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000173856 -0.000334677 0.000129406 2 6 -0.000090276 -0.000027759 -0.000102949 3 6 0.000462813 -0.000397691 0.000547721 4 6 0.001415857 0.001040230 -0.000549066 5 6 -0.000342254 -0.000147411 -0.000413436 6 6 0.000012693 0.000473377 -0.000003080 7 1 -0.000078922 -0.000283229 0.000448894 8 1 0.000001592 -0.000015873 -0.000024878 9 1 0.000020288 -0.000027730 -0.000046605 10 6 -0.001372286 -0.000302392 0.000451561 11 6 -0.001342143 -0.000838476 0.001772585 12 1 -0.000022325 0.000018358 0.000008174 13 1 -0.000032969 0.000006696 0.000020480 14 1 0.000024316 0.000182643 -0.000341023 15 8 0.000312588 -0.000735032 -0.000614880 16 8 0.000092669 -0.000124743 -0.000206255 17 16 0.000322496 0.001410132 -0.000823546 18 1 0.000382306 -0.000213130 -0.000226762 19 1 0.000059701 0.000316709 -0.000026340 ------------------------------------------------------------------- Cartesian Forces: Max 0.001772585 RMS 0.000550023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001425109 RMS 0.000295562 Search for a saddle point. Step number 4 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02701 0.00313 0.00705 0.00814 0.01008 Eigenvalues --- 0.01066 0.01696 0.01882 0.02161 0.02231 Eigenvalues --- 0.02338 0.02378 0.02690 0.02879 0.03046 Eigenvalues --- 0.03379 0.03817 0.04412 0.04613 0.05181 Eigenvalues --- 0.06243 0.06825 0.07746 0.09212 0.10385 Eigenvalues --- 0.10933 0.11106 0.11135 0.11985 0.14373 Eigenvalues --- 0.14719 0.14890 0.16533 0.25041 0.25751 Eigenvalues --- 0.26100 0.26194 0.27219 0.27516 0.27654 Eigenvalues --- 0.27974 0.32181 0.37729 0.39050 0.42213 Eigenvalues --- 0.46200 0.50919 0.63811 0.64884 0.67328 Eigenvalues --- 0.71623 Eigenvectors required to have negative eigenvalues: A28 R14 D27 R18 D41 1 0.38837 0.34778 0.31513 0.29244 -0.25491 D29 D22 D19 D21 D43 1 0.25292 -0.24605 -0.18246 -0.17999 0.16987 RFO step: Lambda0=4.448138501D-05 Lambda=-1.13650040D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02288283 RMS(Int)= 0.00022914 Iteration 2 RMS(Cart)= 0.00035826 RMS(Int)= 0.00004764 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00004764 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55853 -0.00007 0.00000 0.00074 0.00075 2.55927 R2 2.73669 0.00039 0.00000 -0.00025 -0.00023 2.73646 R3 2.06015 0.00002 0.00000 -0.00005 -0.00005 2.06010 R4 2.76235 0.00006 0.00000 -0.00144 -0.00145 2.76090 R5 2.05851 0.00002 0.00000 -0.00012 -0.00012 2.05839 R6 2.76040 0.00012 0.00000 -0.00283 -0.00287 2.75753 R7 2.59164 -0.00076 0.00000 0.00077 0.00075 2.59239 R8 2.75822 0.00038 0.00000 -0.00167 -0.00168 2.75654 R9 2.58686 -0.00111 0.00000 0.00272 0.00273 2.58958 R10 2.55824 -0.00016 0.00000 0.00081 0.00082 2.55906 R11 2.06105 0.00002 0.00000 -0.00005 -0.00005 2.06099 R12 2.05552 0.00002 0.00000 -0.00010 -0.00010 2.05542 R13 2.04577 0.00028 0.00000 -0.00049 -0.00049 2.04529 R14 4.42070 0.00143 0.00000 0.01697 0.01696 4.43766 R15 2.05011 0.00021 0.00000 0.00021 0.00021 2.05032 R16 2.04866 -0.00051 0.00000 -0.00076 -0.00074 2.04792 R17 2.04788 -0.00019 0.00000 0.00017 0.00017 2.04805 R18 4.15940 0.00049 0.00000 0.01027 0.01029 4.16969 R19 2.74479 -0.00080 0.00000 0.00261 0.00263 2.74742 R20 2.69894 0.00004 0.00000 -0.00082 -0.00082 2.69812 A1 2.10875 0.00002 0.00000 0.00005 0.00005 2.10880 A2 2.12130 -0.00001 0.00000 -0.00021 -0.00021 2.12108 A3 2.05314 -0.00001 0.00000 0.00016 0.00016 2.05330 A4 2.12345 -0.00005 0.00000 -0.00126 -0.00129 2.12216 A5 2.11814 0.00001 0.00000 0.00056 0.00058 2.11872 A6 2.04138 0.00004 0.00000 0.00076 0.00077 2.04215 A7 2.05006 0.00012 0.00000 0.00130 0.00132 2.05137 A8 2.10031 0.00018 0.00000 0.00382 0.00394 2.10425 A9 2.12682 -0.00030 0.00000 -0.00599 -0.00616 2.12066 A10 2.06146 -0.00010 0.00000 0.00076 0.00077 2.06223 A11 2.11332 0.00000 0.00000 -0.00415 -0.00428 2.10904 A12 2.10054 0.00012 0.00000 0.00343 0.00354 2.10407 A13 2.12471 -0.00002 0.00000 -0.00099 -0.00103 2.12368 A14 2.04118 0.00002 0.00000 0.00091 0.00093 2.04211 A15 2.11726 0.00000 0.00000 0.00005 0.00006 2.11732 A16 2.09764 0.00003 0.00000 0.00006 0.00006 2.09770 A17 2.05818 -0.00001 0.00000 0.00020 0.00020 2.05838 A18 2.12736 -0.00002 0.00000 -0.00026 -0.00026 2.12711 A19 2.12537 0.00004 0.00000 0.00288 0.00299 2.12836 A20 1.72986 -0.00056 0.00000 -0.01626 -0.01632 1.71354 A21 2.14755 -0.00005 0.00000 -0.00140 -0.00153 2.14602 A22 1.79189 0.00041 0.00000 0.01715 0.01720 1.80909 A23 1.94875 0.00001 0.00000 0.00010 0.00010 1.94885 A24 1.51064 0.00021 0.00000 -0.00395 -0.00399 1.50665 A25 2.16381 0.00050 0.00000 0.00061 0.00050 2.16431 A26 2.13196 -0.00008 0.00000 -0.00088 -0.00084 2.13112 A27 1.97886 -0.00033 0.00000 -0.00091 -0.00087 1.97799 A28 1.23889 -0.00039 0.00000 -0.05074 -0.05081 1.18807 A29 1.87964 -0.00031 0.00000 -0.00288 -0.00282 1.87682 A30 1.68893 -0.00005 0.00000 -0.00431 -0.00440 1.68453 A31 1.73107 0.00028 0.00000 0.00405 0.00405 1.73512 A32 2.24280 0.00004 0.00000 0.00526 0.00533 2.24813 D1 0.02021 0.00000 0.00000 0.00052 0.00053 0.02074 D2 3.13906 0.00005 0.00000 0.00381 0.00382 -3.14031 D3 -3.12088 -0.00002 0.00000 -0.00174 -0.00173 -3.12262 D4 -0.00204 0.00003 0.00000 0.00155 0.00155 -0.00048 D5 -0.00241 0.00000 0.00000 -0.00066 -0.00065 -0.00307 D6 3.13712 0.00002 0.00000 -0.00027 -0.00027 3.13685 D7 3.13870 0.00001 0.00000 0.00152 0.00153 3.14023 D8 -0.00496 0.00004 0.00000 0.00191 0.00191 -0.00304 D9 -0.01716 0.00000 0.00000 0.00390 0.00388 -0.01328 D10 -3.04345 0.00008 0.00000 0.01265 0.01267 -3.03078 D11 -3.13696 -0.00004 0.00000 0.00075 0.00073 -3.13623 D12 0.11994 0.00003 0.00000 0.00949 0.00952 0.12946 D13 -0.00259 -0.00001 0.00000 -0.00798 -0.00797 -0.01056 D14 -3.01019 -0.00019 0.00000 -0.00852 -0.00851 -3.01870 D15 3.02183 -0.00004 0.00000 -0.01617 -0.01613 3.00570 D16 0.01423 -0.00022 0.00000 -0.01671 -0.01667 -0.00244 D17 -0.02558 -0.00024 0.00000 -0.00515 -0.00514 -0.03072 D18 1.91415 -0.00011 0.00000 0.00560 0.00564 1.91979 D19 -2.76652 -0.00024 0.00000 -0.01009 -0.01008 -2.77659 D20 -3.04668 -0.00019 0.00000 0.00346 0.00347 -3.04322 D21 -1.10695 -0.00007 0.00000 0.01421 0.01425 -1.09271 D22 0.49556 -0.00020 0.00000 -0.00148 -0.00147 0.49409 D23 0.02002 0.00001 0.00000 0.00821 0.00821 0.02823 D24 -3.13067 -0.00005 0.00000 0.00437 0.00437 -3.12630 D25 3.02864 0.00017 0.00000 0.00814 0.00812 3.03676 D26 -0.12205 0.00012 0.00000 0.00431 0.00429 -0.11777 D27 -0.38202 0.00066 0.00000 -0.02199 -0.02197 -0.40400 D28 2.90915 -0.00006 0.00000 -0.01170 -0.01172 2.89743 D29 2.89654 0.00049 0.00000 -0.02233 -0.02229 2.87425 D30 -0.09547 -0.00023 0.00000 -0.01203 -0.01204 -0.10751 D31 -0.01797 0.00000 0.00000 -0.00383 -0.00384 -0.02181 D32 3.12577 -0.00003 0.00000 -0.00424 -0.00424 3.12153 D33 3.13312 0.00006 0.00000 0.00017 0.00015 3.13327 D34 -0.00633 0.00003 0.00000 -0.00024 -0.00025 -0.00658 D35 0.88131 0.00003 0.00000 0.00631 0.00627 0.88758 D36 -3.11789 0.00014 0.00000 0.01170 0.01170 -3.10619 D37 3.07413 0.00000 0.00000 0.00921 0.00915 3.08328 D38 -0.92507 0.00011 0.00000 0.01460 0.01457 -0.91050 D39 -1.26423 0.00007 0.00000 0.00886 0.00878 -1.25545 D40 1.01976 0.00018 0.00000 0.01424 0.01420 1.03396 D41 1.58166 -0.00015 0.00000 0.02695 0.02687 1.60853 D42 -1.69782 0.00053 0.00000 0.01744 0.01741 -1.68041 D43 -2.17027 -0.00020 0.00000 -0.01534 -0.01517 -2.18544 D44 0.54646 0.00020 0.00000 0.00207 0.00199 0.54845 D45 -1.32879 -0.00014 0.00000 -0.00154 -0.00156 -1.33036 Item Value Threshold Converged? Maximum Force 0.001425 0.000450 NO RMS Force 0.000296 0.000300 YES Maximum Displacement 0.090763 0.001800 NO RMS Displacement 0.023113 0.001200 NO Predicted change in Energy=-3.493912D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.637419 -1.341517 -0.339749 2 6 0 -1.453926 -1.606412 0.263020 3 6 0 -0.557212 -0.535881 0.692437 4 6 0 -0.974401 0.838192 0.433209 5 6 0 -2.246774 1.054655 -0.246506 6 6 0 -3.046568 0.022117 -0.604339 7 1 0 1.040468 -1.844187 1.292713 8 1 0 -3.313668 -2.140612 -0.644015 9 1 0 -1.136470 -2.628535 0.465391 10 6 0 0.691034 -0.825821 1.182074 11 6 0 -0.126736 1.887285 0.675539 12 1 0 -2.533228 2.088329 -0.443838 13 1 0 -4.004357 0.180698 -1.094788 14 1 0 0.703889 1.847317 1.370449 15 8 0 1.317333 1.306684 -0.678956 16 8 0 3.264507 -0.332418 -0.153544 17 16 0 1.955477 0.001895 -0.615321 18 1 0 -0.317868 2.882707 0.291894 19 1 0 1.255169 -0.139012 1.804353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354310 0.000000 3 C 2.457990 1.461004 0.000000 4 C 2.848548 2.496998 1.459220 0.000000 5 C 2.429597 2.823031 2.503206 1.458698 0.000000 6 C 1.448071 2.437402 2.861797 2.456900 1.354197 7 H 4.055177 2.709023 2.150483 3.463178 4.645260 8 H 1.090158 2.136990 3.458225 3.937748 3.392051 9 H 2.134833 1.089251 2.183183 3.470663 3.912220 10 C 3.696010 2.460658 1.371834 2.470509 3.769317 11 C 4.214202 3.759990 2.461164 1.370349 2.457235 12 H 3.433007 3.913522 3.475951 2.182199 1.090631 13 H 2.180767 3.397367 3.948477 3.456545 2.138336 14 H 4.925218 4.220285 2.780235 2.171039 3.456771 15 O 4.771592 4.129567 2.964740 2.590066 3.599081 16 O 5.990466 4.905119 3.919518 4.436547 5.683910 17 S 4.793265 3.870680 2.883235 3.222266 4.347786 18 H 4.860387 4.630729 3.450285 2.151987 2.711517 19 H 4.603850 3.445021 2.163005 2.793913 4.230186 6 7 8 9 10 6 C 0.000000 7 H 4.877065 0.000000 8 H 2.179522 4.774651 0.000000 9 H 3.437841 2.457381 2.491795 0.000000 10 C 4.228468 1.082319 4.593574 2.665179 0.000000 11 C 3.693556 3.958175 5.302991 4.632100 2.878588 12 H 2.135067 5.590312 4.305009 5.002643 4.640229 13 H 1.087681 5.937220 2.463479 4.307056 5.314497 14 H 4.614874 3.707631 6.008528 4.923342 2.679798 15 O 4.549649 3.727213 5.773322 4.776675 2.898838 16 O 6.337079 3.053433 6.839775 5.002382 2.941103 17 S 5.002098 2.808176 5.688151 4.200861 2.348310 18 H 4.053642 5.018989 5.923216 5.574406 3.945059 19 H 4.932819 1.793180 5.556545 3.702767 1.084982 11 12 13 14 15 11 C 0.000000 12 H 2.661697 0.000000 13 H 4.591562 2.495398 0.000000 14 H 1.083713 3.718689 5.569793 0.000000 15 O 2.063271 3.936123 5.455377 2.206503 0.000000 16 O 4.137026 6.289516 7.347490 3.691959 2.598884 17 S 3.091379 4.952886 5.981762 2.985856 1.453875 18 H 1.083781 2.465798 4.776394 1.810885 2.469875 19 H 2.699956 4.936331 6.014138 2.106581 2.874148 16 17 18 19 16 O 0.000000 17 S 1.427782 0.000000 18 H 4.834134 3.780240 0.000000 19 H 2.812153 2.522917 3.727300 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 -2.715032 -1.138382 -0.451812 2 6 0 -1.562664 -1.555265 0.124739 3 6 0 -0.582461 -0.607131 0.648929 4 6 0 -0.880662 0.814956 0.514512 5 6 0 -2.125072 1.198186 -0.143044 6 6 0 -3.006057 0.273148 -0.592509 7 1 0 0.894925 -2.094213 1.129030 8 1 0 -3.453702 -1.846992 -0.826887 9 1 0 -1.333817 -2.614561 0.234230 10 6 0 0.633194 -1.044180 1.110558 11 6 0 0.050304 1.762749 0.850440 12 1 0 -2.322094 2.265876 -0.246473 13 1 0 -3.943328 0.555394 -1.066757 14 1 0 0.869263 1.590594 1.538992 15 8 0 1.450824 1.186258 -0.550734 16 8 0 3.249225 -0.651881 -0.174966 17 16 0 1.976519 -0.168167 -0.604854 18 1 0 -0.053520 2.801157 0.558017 19 1 0 1.248266 -0.466081 1.792228 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0109257 0.6935447 0.5941862 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 337.5296366196 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:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_guessts_tsberny_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.005326 -0.001099 0.002621 Ang= -0.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.372272576919E-02 A.U. after 15 cycles NFock= 14 Conv=0.88D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000138492 0.000264191 -0.000148410 2 6 0.000219695 0.000120693 0.000151423 3 6 -0.000814346 0.000323885 -0.000178671 4 6 -0.001428317 -0.001463363 -0.000065252 5 6 0.000388568 0.000101007 0.000270118 6 6 -0.000072849 -0.000383233 0.000010277 7 1 -0.000163714 -0.000116853 0.000199093 8 1 -0.000005440 0.000008142 0.000021071 9 1 -0.000037053 0.000017704 0.000051132 10 6 0.000958245 0.000076050 -0.000740026 11 6 0.001127152 0.000987813 -0.000448718 12 1 0.000032149 -0.000014249 -0.000044374 13 1 0.000027523 -0.000007288 -0.000013720 14 1 0.000126922 -0.000017066 0.000203358 15 8 -0.000453536 0.001025420 0.000034796 16 8 0.000142223 -0.000001973 0.000051676 17 16 0.000301687 -0.000986335 0.000285461 18 1 -0.000185430 0.000165430 0.000118855 19 1 -0.000024986 -0.000099973 0.000241911 ------------------------------------------------------------------- Cartesian Forces: Max 0.001463363 RMS 0.000462768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001557375 RMS 0.000236631 Search for a saddle point. Step number 5 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03092 0.00285 0.00780 0.00876 0.01011 Eigenvalues --- 0.01083 0.01748 0.01910 0.02188 0.02246 Eigenvalues --- 0.02362 0.02427 0.02699 0.02886 0.03046 Eigenvalues --- 0.03423 0.03833 0.04404 0.04575 0.05232 Eigenvalues --- 0.06242 0.06883 0.07782 0.09204 0.10386 Eigenvalues --- 0.10933 0.11105 0.11133 0.11950 0.14371 Eigenvalues --- 0.14719 0.14888 0.16527 0.25012 0.25750 Eigenvalues --- 0.26099 0.26193 0.27222 0.27515 0.27653 Eigenvalues --- 0.27974 0.32159 0.37774 0.39057 0.42216 Eigenvalues --- 0.46206 0.50922 0.63802 0.64887 0.67406 Eigenvalues --- 0.71633 Eigenvectors required to have negative eigenvalues: A28 D27 D41 R14 D29 1 0.43450 0.35461 -0.29920 0.29661 0.29360 R18 D22 D21 D43 D19 1 0.26171 -0.21811 -0.18727 0.15948 -0.15078 RFO step: Lambda0=1.179966884D-05 Lambda=-2.02281014D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00622532 RMS(Int)= 0.00002044 Iteration 2 RMS(Cart)= 0.00002076 RMS(Int)= 0.00000304 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000304 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55927 0.00009 0.00000 -0.00012 -0.00012 2.55916 R2 2.73646 -0.00031 0.00000 -0.00008 -0.00008 2.73638 R3 2.06010 -0.00001 0.00000 0.00001 0.00001 2.06011 R4 2.76090 -0.00019 0.00000 0.00020 0.00020 2.76110 R5 2.05839 -0.00002 0.00000 0.00002 0.00002 2.05841 R6 2.75753 -0.00030 0.00000 0.00042 0.00042 2.75794 R7 2.59239 0.00069 0.00000 -0.00012 -0.00012 2.59227 R8 2.75654 -0.00034 0.00000 0.00003 0.00002 2.75657 R9 2.58958 0.00156 0.00000 0.00032 0.00031 2.58990 R10 2.55906 0.00016 0.00000 -0.00005 -0.00005 2.55901 R11 2.06099 -0.00001 0.00000 0.00002 0.00002 2.06101 R12 2.05542 -0.00002 0.00000 -0.00001 -0.00001 2.05541 R13 2.04529 0.00008 0.00000 0.00042 0.00042 2.04571 R14 4.43766 -0.00019 0.00000 -0.00056 -0.00056 4.43710 R15 2.05032 0.00006 0.00000 0.00022 0.00022 2.05054 R16 2.04792 0.00032 0.00000 0.00039 0.00039 2.04832 R17 2.04805 0.00014 0.00000 0.00000 0.00000 2.04805 R18 4.16969 -0.00013 0.00000 0.00318 0.00319 4.17287 R19 2.74742 0.00110 0.00000 -0.00021 -0.00021 2.74722 R20 2.69812 0.00015 0.00000 0.00004 0.00004 2.69816 A1 2.10880 -0.00004 0.00000 -0.00002 -0.00002 2.10878 A2 2.12108 0.00002 0.00000 0.00001 0.00001 2.12110 A3 2.05330 0.00002 0.00000 0.00001 0.00001 2.05331 A4 2.12216 0.00002 0.00000 0.00032 0.00032 2.12248 A5 2.11872 -0.00002 0.00000 -0.00025 -0.00025 2.11847 A6 2.04215 -0.00001 0.00000 -0.00008 -0.00008 2.04207 A7 2.05137 -0.00002 0.00000 -0.00037 -0.00038 2.05100 A8 2.10425 -0.00013 0.00000 -0.00116 -0.00115 2.10310 A9 2.12066 0.00015 0.00000 0.00186 0.00186 2.12251 A10 2.06223 0.00008 0.00000 -0.00002 -0.00002 2.06222 A11 2.10904 -0.00004 0.00000 0.00107 0.00106 2.11010 A12 2.10407 -0.00005 0.00000 -0.00101 -0.00100 2.10308 A13 2.12368 0.00001 0.00000 0.00020 0.00020 2.12388 A14 2.04211 -0.00001 0.00000 -0.00010 -0.00009 2.04201 A15 2.11732 0.00000 0.00000 -0.00009 -0.00009 2.11723 A16 2.09770 -0.00006 0.00000 -0.00009 -0.00009 2.09761 A17 2.05838 0.00003 0.00000 0.00003 0.00003 2.05841 A18 2.12711 0.00003 0.00000 0.00006 0.00006 2.12716 A19 2.12836 -0.00015 0.00000 -0.00141 -0.00142 2.12694 A20 1.71354 0.00039 0.00000 0.00576 0.00575 1.71929 A21 2.14602 0.00001 0.00000 0.00029 0.00029 2.14631 A22 1.80909 0.00008 0.00000 -0.00068 -0.00067 1.80842 A23 1.94885 0.00000 0.00000 -0.00055 -0.00055 1.94830 A24 1.50665 -0.00011 0.00000 -0.00094 -0.00095 1.50570 A25 2.16431 -0.00014 0.00000 -0.00023 -0.00023 2.16407 A26 2.13112 0.00001 0.00000 0.00009 0.00009 2.13121 A27 1.97799 0.00009 0.00000 0.00044 0.00044 1.97842 A28 1.18807 0.00018 0.00000 0.01596 0.01596 1.20403 A29 1.87682 0.00000 0.00000 0.00075 0.00074 1.87756 A30 1.68453 0.00004 0.00000 0.00182 0.00182 1.68635 A31 1.73512 0.00002 0.00000 0.00031 0.00031 1.73543 A32 2.24813 0.00000 0.00000 -0.00014 -0.00014 2.24798 D1 0.02074 -0.00001 0.00000 -0.00051 -0.00051 0.02023 D2 -3.14031 -0.00003 0.00000 -0.00137 -0.00136 3.14151 D3 -3.12262 0.00000 0.00000 0.00028 0.00028 -3.12233 D4 -0.00048 -0.00002 0.00000 -0.00057 -0.00057 -0.00105 D5 -0.00307 -0.00001 0.00000 -0.00104 -0.00104 -0.00410 D6 3.13685 -0.00002 0.00000 -0.00123 -0.00123 3.13562 D7 3.14023 -0.00002 0.00000 -0.00180 -0.00180 3.13843 D8 -0.00304 -0.00003 0.00000 -0.00199 -0.00199 -0.00504 D9 -0.01328 0.00003 0.00000 0.00181 0.00181 -0.01147 D10 -3.03078 -0.00001 0.00000 -0.00128 -0.00128 -3.03206 D11 -3.13623 0.00005 0.00000 0.00263 0.00263 -3.13360 D12 0.12946 0.00001 0.00000 -0.00046 -0.00046 0.12900 D13 -0.01056 -0.00003 0.00000 -0.00161 -0.00161 -0.01217 D14 -3.01870 0.00003 0.00000 -0.00193 -0.00193 -3.02063 D15 3.00570 -0.00001 0.00000 0.00129 0.00129 3.00698 D16 -0.00244 0.00005 0.00000 0.00096 0.00097 -0.00147 D17 -0.03072 -0.00018 0.00000 -0.00231 -0.00231 -0.03303 D18 1.91979 0.00014 0.00000 0.00046 0.00047 1.92026 D19 -2.77659 0.00027 0.00000 0.00312 0.00312 -2.77347 D20 -3.04322 -0.00020 0.00000 -0.00536 -0.00536 -3.04857 D21 -1.09271 0.00012 0.00000 -0.00258 -0.00257 -1.09528 D22 0.49409 0.00024 0.00000 0.00008 0.00008 0.49417 D23 0.02823 0.00002 0.00000 0.00015 0.00015 0.02838 D24 -3.12630 0.00005 0.00000 0.00178 0.00178 -3.12452 D25 3.03676 -0.00005 0.00000 0.00064 0.00064 3.03740 D26 -0.11777 -0.00001 0.00000 0.00227 0.00226 -0.11550 D27 -0.40400 -0.00019 0.00000 0.00876 0.00876 -0.39524 D28 2.89743 0.00010 0.00000 0.00635 0.00635 2.90378 D29 2.87425 -0.00014 0.00000 0.00835 0.00835 2.88260 D30 -0.10751 0.00016 0.00000 0.00594 0.00594 -0.10157 D31 -0.02181 0.00000 0.00000 0.00119 0.00119 -0.02062 D32 3.12153 0.00002 0.00000 0.00139 0.00139 3.12292 D33 3.13327 -0.00003 0.00000 -0.00050 -0.00050 3.13277 D34 -0.00658 -0.00002 0.00000 -0.00030 -0.00030 -0.00688 D35 0.88758 -0.00006 0.00000 0.00020 0.00020 0.88778 D36 -3.10619 -0.00004 0.00000 0.00072 0.00072 -3.10546 D37 3.08328 -0.00004 0.00000 0.00074 0.00074 3.08402 D38 -0.91050 -0.00001 0.00000 0.00127 0.00127 -0.90923 D39 -1.25545 -0.00006 0.00000 -0.00007 -0.00007 -1.25552 D40 1.03396 -0.00004 0.00000 0.00046 0.00046 1.03442 D41 1.60853 0.00010 0.00000 -0.00735 -0.00737 1.60116 D42 -1.68041 -0.00017 0.00000 -0.00516 -0.00517 -1.68558 D43 -2.18544 0.00018 0.00000 0.00753 0.00753 -2.17791 D44 0.54845 0.00006 0.00000 -0.00401 -0.00401 0.54444 D45 -1.33036 -0.00001 0.00000 -0.00598 -0.00598 -1.33634 Item Value Threshold Converged? Maximum Force 0.001557 0.000450 NO RMS Force 0.000237 0.000300 YES Maximum Displacement 0.032420 0.001800 NO RMS Displacement 0.006216 0.001200 NO Predicted change in Energy=-4.211457D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.638482 -1.341627 -0.339269 2 6 0 -1.453792 -1.605409 0.261495 3 6 0 -0.556920 -0.534284 0.689462 4 6 0 -0.976951 0.839639 0.432793 5 6 0 -2.250739 1.054839 -0.244696 6 6 0 -3.049512 0.021615 -0.602728 7 1 0 1.038023 -1.844524 1.290285 8 1 0 -3.314680 -2.141330 -0.642069 9 1 0 -1.135681 -2.627307 0.464045 10 6 0 0.691421 -0.825119 1.178153 11 6 0 -0.131799 1.890938 0.675275 12 1 0 -2.538414 2.088263 -0.441609 13 1 0 -4.007711 0.179322 -1.092647 14 1 0 0.704632 1.849801 1.363445 15 8 0 1.334489 1.305713 -0.681878 16 8 0 3.272349 -0.340969 -0.146652 17 16 0 1.966337 -0.001773 -0.613452 18 1 0 -0.329084 2.887562 0.297912 19 1 0 1.255767 -0.139865 1.802158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354249 0.000000 3 C 2.458250 1.461111 0.000000 4 C 2.848629 2.496994 1.459441 0.000000 5 C 2.429473 2.822813 2.503394 1.458712 0.000000 6 C 1.448028 2.437296 2.862131 2.457026 1.354170 7 H 4.052782 2.706424 2.149782 3.464123 4.645259 8 H 1.090163 2.136947 3.458440 3.937827 3.391957 9 H 2.134642 1.089264 2.183237 3.470718 3.912015 10 C 3.695620 2.459889 1.371772 2.471931 3.770284 11 C 4.214528 3.760761 2.462241 1.370514 2.456688 12 H 3.432876 3.913307 3.476117 2.182157 1.090641 13 H 2.180746 3.397273 3.948810 3.456659 2.138340 14 H 4.925532 4.220375 2.780221 2.171235 3.457210 15 O 4.786470 4.139939 2.973818 2.608154 3.620487 16 O 5.998028 4.909358 3.924253 4.448161 5.697578 17 S 4.803618 3.877430 2.889287 3.235049 4.363042 18 H 4.860593 4.631747 3.451702 2.152188 2.710361 19 H 4.603816 3.444296 2.163213 2.796357 4.232317 6 7 8 9 10 6 C 0.000000 7 H 4.875850 0.000000 8 H 2.179493 4.771594 0.000000 9 H 3.437665 2.453653 2.491525 0.000000 10 C 4.228838 1.082541 4.592871 2.663857 0.000000 11 C 3.693334 3.962373 5.303330 4.633242 2.882281 12 H 2.134998 5.590812 4.304908 5.002446 4.641471 13 H 1.087675 5.935803 2.463481 4.306856 5.314816 14 H 4.615376 3.710060 6.008833 4.923430 2.681362 15 O 4.568877 3.728447 5.787785 4.783673 2.900638 16 O 6.348653 3.052487 6.846582 5.003101 2.941207 17 S 5.015914 2.807439 5.698040 4.204396 2.348012 18 H 4.052843 5.024582 5.923437 5.576018 3.949715 19 H 4.934063 1.793123 5.555996 3.700937 1.085100 11 12 13 14 15 11 C 0.000000 12 H 2.660482 0.000000 13 H 4.591064 2.495344 0.000000 14 H 1.083922 3.719197 5.570373 0.000000 15 O 2.081911 3.958470 5.475087 2.208189 0.000000 16 O 4.152733 6.305008 7.359679 3.697707 2.598717 17 S 3.105696 4.968959 5.995971 2.988034 1.453765 18 H 1.083782 2.463110 4.774988 1.811319 2.495938 19 H 2.705432 4.939114 6.015478 2.110684 2.875122 16 17 18 19 16 O 0.000000 17 S 1.427804 0.000000 18 H 4.857094 3.801025 0.000000 19 H 2.811566 2.521735 3.733607 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 -2.716645 -1.143373 -0.450359 2 6 0 -1.562353 -1.555756 0.125437 3 6 0 -0.583953 -0.604037 0.646789 4 6 0 -0.887745 0.817074 0.512171 5 6 0 -2.134218 1.195324 -0.144388 6 6 0 -3.012290 0.266990 -0.592678 7 1 0 0.893282 -2.089086 1.130495 8 1 0 -3.453820 -1.854853 -0.822950 9 1 0 -1.330809 -2.614245 0.237165 10 6 0 0.632430 -1.038671 1.108596 11 6 0 0.038938 1.769686 0.846983 12 1 0 -2.334528 2.262250 -0.249468 13 1 0 -3.950439 0.545648 -1.067298 14 1 0 0.863750 1.599358 1.529303 15 8 0 1.462818 1.187139 -0.555713 16 8 0 3.254694 -0.654410 -0.166855 17 16 0 1.984635 -0.168936 -0.602620 18 1 0 -0.072897 2.808492 0.558960 19 1 0 1.246223 -0.459824 1.790971 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0104528 0.6905727 0.5915968 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 337.2742637881 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:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_guessts_tsberny_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001288 0.000536 -0.000538 Ang= 0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.372670695072E-02 A.U. after 14 cycles NFock= 13 Conv=0.83D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050206 -0.000047172 0.000014221 2 6 -0.000050294 -0.000025562 -0.000035792 3 6 0.000095611 -0.000108468 0.000144904 4 6 0.000320653 0.000316068 -0.000066514 5 6 -0.000091997 -0.000027579 -0.000080713 6 6 0.000018355 0.000082139 0.000016325 7 1 -0.000040794 -0.000048637 0.000055667 8 1 -0.000003171 0.000000262 0.000003593 9 1 -0.000005618 0.000000519 0.000008927 10 6 -0.000134889 -0.000034127 0.000014004 11 6 -0.000365186 -0.000135568 0.000229934 12 1 0.000003338 0.000001100 -0.000005081 13 1 0.000000759 -0.000000718 -0.000004816 14 1 0.000067204 -0.000004197 -0.000123400 15 8 0.000020406 -0.000177195 0.000004491 16 8 0.000001002 0.000026728 -0.000001821 17 16 0.000049391 0.000226598 -0.000161122 18 1 0.000055373 -0.000039933 -0.000030224 19 1 0.000009653 -0.000004260 0.000017416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000365186 RMS 0.000106876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000293570 RMS 0.000052454 Search for a saddle point. Step number 6 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03852 0.00323 0.00691 0.00822 0.01034 Eigenvalues --- 0.01066 0.01750 0.01870 0.02190 0.02243 Eigenvalues --- 0.02370 0.02455 0.02639 0.02892 0.03045 Eigenvalues --- 0.03479 0.03933 0.04394 0.04582 0.05350 Eigenvalues --- 0.06233 0.06940 0.07861 0.09220 0.10394 Eigenvalues --- 0.10934 0.11106 0.11135 0.11961 0.14378 Eigenvalues --- 0.14719 0.14899 0.16534 0.25038 0.25750 Eigenvalues --- 0.26106 0.26193 0.27237 0.27535 0.27649 Eigenvalues --- 0.27974 0.32296 0.38047 0.39115 0.42256 Eigenvalues --- 0.46293 0.50942 0.63804 0.64898 0.67799 Eigenvalues --- 0.71691 Eigenvectors required to have negative eigenvalues: A28 D27 R14 D29 D41 1 0.43552 0.36738 0.34656 0.31121 -0.30087 R18 D22 D21 D43 D19 1 0.24067 -0.21129 -0.16746 0.16227 -0.13576 RFO step: Lambda0=7.073481602D-07 Lambda=-2.47649848D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00244798 RMS(Int)= 0.00000234 Iteration 2 RMS(Cart)= 0.00000310 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55916 -0.00003 0.00000 0.00000 0.00000 2.55916 R2 2.73638 0.00006 0.00000 -0.00007 -0.00007 2.73631 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76110 0.00003 0.00000 -0.00002 -0.00002 2.76107 R5 2.05841 0.00000 0.00000 -0.00001 -0.00001 2.05840 R6 2.75794 0.00012 0.00000 0.00001 0.00001 2.75795 R7 2.59227 -0.00010 0.00000 0.00014 0.00014 2.59241 R8 2.75657 0.00008 0.00000 0.00005 0.00005 2.75662 R9 2.58990 -0.00029 0.00000 -0.00004 -0.00004 2.58985 R10 2.55901 -0.00005 0.00000 -0.00001 -0.00001 2.55900 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05541 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.04571 0.00004 0.00000 0.00004 0.00004 2.04574 R14 4.43710 0.00020 0.00000 0.00062 0.00062 4.43772 R15 2.05054 0.00001 0.00000 -0.00001 -0.00001 2.05053 R16 2.04832 -0.00004 0.00000 0.00005 0.00005 2.04837 R17 2.04805 -0.00004 0.00000 0.00000 0.00000 2.04805 R18 4.17287 0.00000 0.00000 -0.00492 -0.00492 4.16796 R19 2.74722 -0.00016 0.00000 0.00023 0.00023 2.74744 R20 2.69816 -0.00001 0.00000 0.00007 0.00007 2.69823 A1 2.10878 0.00002 0.00000 0.00000 0.00000 2.10878 A2 2.12110 -0.00001 0.00000 0.00000 0.00000 2.12109 A3 2.05331 -0.00001 0.00000 0.00000 0.00000 2.05331 A4 2.12248 -0.00001 0.00000 0.00001 0.00001 2.12249 A5 2.11847 0.00000 0.00000 -0.00001 -0.00001 2.11846 A6 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 A7 2.05100 0.00000 0.00000 0.00001 0.00001 2.05101 A8 2.10310 0.00002 0.00000 -0.00011 -0.00011 2.10299 A9 2.12251 -0.00002 0.00000 0.00005 0.00005 2.12256 A10 2.06222 -0.00003 0.00000 -0.00006 -0.00006 2.06215 A11 2.11010 0.00004 0.00000 0.00030 0.00030 2.11040 A12 2.10308 -0.00001 0.00000 -0.00022 -0.00021 2.10286 A13 2.12388 0.00000 0.00000 0.00002 0.00002 2.12391 A14 2.04201 0.00000 0.00000 -0.00001 -0.00001 2.04200 A15 2.11723 0.00000 0.00000 -0.00001 -0.00001 2.11722 A16 2.09761 0.00002 0.00000 0.00000 0.00000 2.09761 A17 2.05841 -0.00001 0.00000 0.00001 0.00001 2.05842 A18 2.12716 -0.00001 0.00000 0.00000 0.00000 2.12716 A19 2.12694 0.00001 0.00000 -0.00032 -0.00032 2.12662 A20 1.71929 -0.00010 0.00000 -0.00060 -0.00060 1.71869 A21 2.14631 -0.00001 0.00000 0.00017 0.00017 2.14648 A22 1.80842 0.00009 0.00000 0.00244 0.00244 1.81086 A23 1.94830 0.00000 0.00000 -0.00031 -0.00031 1.94798 A24 1.50570 0.00004 0.00000 -0.00049 -0.00049 1.50521 A25 2.16407 0.00005 0.00000 0.00058 0.00058 2.16466 A26 2.13121 0.00000 0.00000 -0.00006 -0.00006 2.13115 A27 1.97842 -0.00003 0.00000 -0.00036 -0.00036 1.97806 A28 1.20403 -0.00003 0.00000 -0.00188 -0.00188 1.20215 A29 1.87756 0.00002 0.00000 0.00055 0.00055 1.87811 A30 1.68635 -0.00001 0.00000 -0.00081 -0.00081 1.68554 A31 1.73543 0.00003 0.00000 0.00044 0.00044 1.73587 A32 2.24798 0.00000 0.00000 -0.00063 -0.00063 2.24736 D1 0.02023 0.00000 0.00000 -0.00002 -0.00002 0.02021 D2 3.14151 0.00000 0.00000 -0.00017 -0.00017 3.14134 D3 -3.12233 0.00000 0.00000 0.00012 0.00012 -3.12221 D4 -0.00105 0.00000 0.00000 -0.00002 -0.00002 -0.00108 D5 -0.00410 0.00000 0.00000 -0.00099 -0.00099 -0.00510 D6 3.13562 0.00000 0.00000 -0.00112 -0.00112 3.13449 D7 3.13843 0.00000 0.00000 -0.00113 -0.00113 3.13729 D8 -0.00504 0.00000 0.00000 -0.00126 -0.00126 -0.00630 D9 -0.01147 0.00001 0.00000 0.00163 0.00163 -0.00984 D10 -3.03206 0.00002 0.00000 0.00202 0.00202 -3.03004 D11 -3.13360 0.00000 0.00000 0.00177 0.00177 -3.13183 D12 0.12900 0.00002 0.00000 0.00215 0.00216 0.13115 D13 -0.01217 -0.00001 0.00000 -0.00222 -0.00222 -0.01439 D14 -3.02063 -0.00002 0.00000 -0.00240 -0.00240 -3.02302 D15 3.00698 -0.00002 0.00000 -0.00262 -0.00262 3.00436 D16 -0.00147 -0.00004 0.00000 -0.00280 -0.00280 -0.00427 D17 -0.03303 -0.00004 0.00000 -0.00018 -0.00018 -0.03321 D18 1.92026 0.00000 0.00000 0.00229 0.00229 1.92255 D19 -2.77347 -0.00002 0.00000 0.00133 0.00133 -2.77214 D20 -3.04857 -0.00002 0.00000 0.00022 0.00022 -3.04835 D21 -1.09528 0.00002 0.00000 0.00269 0.00269 -1.09259 D22 0.49417 0.00000 0.00000 0.00173 0.00173 0.49590 D23 0.02838 0.00000 0.00000 0.00131 0.00131 0.02970 D24 -3.12452 0.00000 0.00000 0.00165 0.00165 -3.12287 D25 3.03740 0.00002 0.00000 0.00153 0.00153 3.03893 D26 -0.11550 0.00002 0.00000 0.00186 0.00186 -0.11364 D27 -0.39524 0.00010 0.00000 0.00212 0.00212 -0.39312 D28 2.90378 -0.00002 0.00000 0.00082 0.00082 2.90460 D29 2.88260 0.00009 0.00000 0.00193 0.00193 2.88453 D30 -0.10157 -0.00004 0.00000 0.00063 0.00063 -0.10094 D31 -0.02062 0.00000 0.00000 0.00031 0.00031 -0.02031 D32 3.12292 0.00000 0.00000 0.00045 0.00045 3.12337 D33 3.13277 0.00001 0.00000 -0.00004 -0.00004 3.13273 D34 -0.00688 0.00000 0.00000 0.00010 0.00010 -0.00677 D35 0.88778 -0.00002 0.00000 -0.00150 -0.00150 0.88628 D36 -3.10546 -0.00002 0.00000 -0.00229 -0.00229 -3.10776 D37 3.08402 -0.00002 0.00000 -0.00122 -0.00122 3.08280 D38 -0.90923 -0.00002 0.00000 -0.00201 -0.00201 -0.91124 D39 -1.25552 -0.00002 0.00000 -0.00160 -0.00160 -1.25712 D40 1.03442 -0.00002 0.00000 -0.00239 -0.00239 1.03203 D41 1.60116 -0.00006 0.00000 -0.00090 -0.00090 1.60026 D42 -1.68558 0.00006 0.00000 0.00031 0.00031 -1.68527 D43 -2.17791 -0.00004 0.00000 -0.00216 -0.00216 -2.18007 D44 0.54444 0.00003 0.00000 0.00230 0.00230 0.54674 D45 -1.33634 0.00000 0.00000 0.00267 0.00267 -1.33367 Item Value Threshold Converged? Maximum Force 0.000294 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.009895 0.001800 NO RMS Displacement 0.002447 0.001200 NO Predicted change in Energy=-8.845832D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.638927 -1.341595 -0.338336 2 6 0 -1.454780 -1.605781 0.263325 3 6 0 -0.556848 -0.535028 0.689956 4 6 0 -0.976134 0.839042 0.432833 5 6 0 -2.249015 1.054581 -0.246313 6 6 0 -3.048291 0.021666 -0.604090 7 1 0 1.037578 -1.846305 1.289509 8 1 0 -3.315967 -2.141000 -0.640039 9 1 0 -1.137993 -2.627712 0.467737 10 6 0 0.691894 -0.826562 1.177409 11 6 0 -0.131361 1.890332 0.676541 12 1 0 -2.535430 2.088021 -0.444973 13 1 0 -4.005621 0.179659 -1.095608 14 1 0 0.705374 1.849213 1.364386 15 8 0 1.329928 1.307040 -0.680265 16 8 0 3.271784 -0.335733 -0.148736 17 16 0 1.964606 0.000661 -0.614408 18 1 0 -0.328553 2.887098 0.299506 19 1 0 1.257009 -0.142113 1.801589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354250 0.000000 3 C 2.458248 1.461098 0.000000 4 C 2.848641 2.496997 1.459446 0.000000 5 C 2.429435 2.822776 2.503375 1.458740 0.000000 6 C 1.447993 2.437267 2.862123 2.457060 1.354163 7 H 4.052320 2.706059 2.149676 3.464105 4.644952 8 H 1.090164 2.136947 3.458434 3.937832 3.391923 9 H 2.134631 1.089257 2.183217 3.470706 3.911971 10 C 3.695552 2.459866 1.371845 2.472034 3.770229 11 C 4.214642 3.760983 2.462436 1.370491 2.456542 12 H 3.432834 3.913268 3.476095 2.182176 1.090641 13 H 2.180718 3.397247 3.948804 3.456690 2.138330 14 H 4.925938 4.220851 2.780768 2.171568 3.457486 15 O 4.783721 4.138779 2.971640 2.603062 3.613985 16 O 5.998684 4.911540 3.924480 4.445574 5.694007 17 S 4.803164 3.878566 2.888955 3.232267 4.358996 18 H 4.860711 4.632025 3.451886 2.152131 2.710021 19 H 4.603949 3.444181 2.163375 2.796979 4.232988 6 7 8 9 10 6 C 0.000000 7 H 4.875383 0.000000 8 H 2.179465 4.771095 0.000000 9 H 3.437623 2.453368 2.491510 0.000000 10 C 4.228736 1.082561 4.592800 2.663881 0.000000 11 C 3.693292 3.962903 5.303465 4.633533 2.882730 12 H 2.134987 5.590504 4.304871 5.002400 4.641394 13 H 1.087673 5.935248 2.463458 4.306817 5.314672 14 H 4.615715 3.711175 6.009218 4.923905 2.682334 15 O 4.563638 3.729486 5.785753 4.784435 2.900052 16 O 6.346529 3.056477 6.848272 5.007928 2.942007 17 S 5.012952 2.809904 5.698405 4.207791 2.348340 18 H 4.052673 5.025089 5.923610 5.576434 3.950100 19 H 4.934544 1.792944 5.556006 3.700460 1.085094 11 12 13 14 15 11 C 0.000000 12 H 2.660154 0.000000 13 H 4.590949 2.495323 0.000000 14 H 1.083950 3.719357 5.570679 0.000000 15 O 2.077623 3.950479 5.469148 2.205587 0.000000 16 O 4.149439 6.299688 7.356822 3.694589 2.598467 17 S 3.103302 4.963477 5.992263 2.986375 1.453885 18 H 1.083781 2.462332 4.774663 1.811126 2.491403 19 H 2.706314 4.939952 6.016026 2.112067 2.874885 16 17 18 19 16 O 0.000000 17 S 1.427839 0.000000 18 H 4.852832 3.798070 0.000000 19 H 2.810796 2.521531 3.734484 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 -2.717860 -1.140798 -0.450474 2 6 0 -1.564579 -1.555440 0.125728 3 6 0 -0.584124 -0.605641 0.646686 4 6 0 -0.885652 0.816055 0.513111 5 6 0 -2.130789 1.196717 -0.144652 6 6 0 -3.010332 0.270109 -0.593606 7 1 0 0.890950 -2.093631 1.127465 8 1 0 -3.456621 -1.850840 -0.822670 9 1 0 -1.335494 -2.614378 0.238204 10 6 0 0.632156 -1.042663 1.106723 11 6 0 0.041659 1.767248 0.850115 12 1 0 -2.328697 2.264030 -0.250356 13 1 0 -3.947291 0.550607 -1.069487 14 1 0 0.866610 1.595359 1.531919 15 8 0 1.460072 1.186952 -0.552696 16 8 0 3.254335 -0.653026 -0.169115 17 16 0 1.983382 -0.168537 -0.603480 18 1 0 -0.068976 2.806575 0.563513 19 1 0 1.247273 -0.466055 1.789792 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0106435 0.6910448 0.5920137 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 337.3194529353 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:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_guessts_tsberny_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000720 -0.000094 0.000282 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.372746012908E-02 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004582 -0.000006413 -0.000000438 2 6 0.000004925 0.000000783 -0.000002168 3 6 -0.000040059 0.000025065 0.000032241 4 6 -0.000025820 -0.000046017 0.000006547 5 6 0.000010954 0.000003377 -0.000001890 6 6 -0.000005783 0.000002454 -0.000005724 7 1 -0.000016150 -0.000024077 0.000014350 8 1 0.000001392 -0.000000109 -0.000002777 9 1 0.000000896 -0.000000715 -0.000001937 10 6 0.000001635 0.000027636 -0.000012008 11 6 0.000039992 -0.000008449 0.000043602 12 1 -0.000002890 0.000000578 0.000005254 13 1 -0.000001697 0.000000149 0.000003681 14 1 -0.000039066 -0.000002927 0.000032430 15 8 0.000005187 0.000028696 -0.000087852 16 8 0.000013272 0.000003989 0.000009283 17 16 0.000038950 0.000004744 -0.000020417 18 1 0.000017624 -0.000005767 -0.000021158 19 1 0.000001220 -0.000002998 0.000008981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087852 RMS 0.000021467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057813 RMS 0.000015868 Search for a saddle point. Step number 7 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03545 0.00315 0.00621 0.00810 0.01052 Eigenvalues --- 0.01297 0.01688 0.01857 0.02184 0.02248 Eigenvalues --- 0.02372 0.02443 0.02609 0.02879 0.03046 Eigenvalues --- 0.03289 0.03992 0.04323 0.04638 0.05424 Eigenvalues --- 0.06217 0.06858 0.07834 0.09225 0.10400 Eigenvalues --- 0.10934 0.11107 0.11139 0.11981 0.14386 Eigenvalues --- 0.14719 0.14907 0.16536 0.25047 0.25751 Eigenvalues --- 0.26116 0.26193 0.27247 0.27535 0.27643 Eigenvalues --- 0.27974 0.32470 0.38205 0.39170 0.42286 Eigenvalues --- 0.46340 0.50961 0.63803 0.64904 0.68074 Eigenvalues --- 0.71748 Eigenvectors required to have negative eigenvalues: A28 R14 D27 D29 D41 1 0.43453 0.37488 0.34675 0.29967 -0.27946 R18 D22 D43 D21 D19 1 0.26932 -0.21949 0.16751 -0.16127 -0.13131 RFO step: Lambda0=3.297167338D-09 Lambda=-5.48323287D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00087370 RMS(Int)= 0.00000097 Iteration 2 RMS(Cart)= 0.00000134 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55916 0.00001 0.00000 0.00002 0.00002 2.55918 R2 2.73631 0.00001 0.00000 0.00002 0.00002 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76107 0.00000 0.00000 0.00000 0.00000 2.76107 R5 2.05840 0.00000 0.00000 -0.00001 -0.00001 2.05839 R6 2.75795 -0.00005 0.00000 -0.00013 -0.00013 2.75782 R7 2.59241 0.00001 0.00000 -0.00001 -0.00001 2.59240 R8 2.75662 0.00000 0.00000 -0.00006 -0.00006 2.75656 R9 2.58985 0.00002 0.00000 0.00010 0.00010 2.58995 R10 2.55900 0.00001 0.00000 0.00003 0.00003 2.55902 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 -0.00001 -0.00001 2.05540 R13 2.04574 0.00002 0.00000 0.00006 0.00006 2.04580 R14 4.43772 0.00006 0.00000 0.00082 0.00082 4.43854 R15 2.05053 0.00000 0.00000 -0.00004 -0.00004 2.05049 R16 2.04837 -0.00003 0.00000 -0.00011 -0.00011 2.04826 R17 2.04805 0.00000 0.00000 -0.00001 -0.00001 2.04804 R18 4.16796 0.00006 0.00000 0.00356 0.00356 4.17151 R19 2.74744 0.00002 0.00000 0.00009 0.00009 2.74753 R20 2.69823 0.00001 0.00000 0.00005 0.00005 2.69828 A1 2.10878 0.00000 0.00000 0.00001 0.00001 2.10878 A2 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.12249 0.00000 0.00000 -0.00003 -0.00003 2.12246 A5 2.11846 0.00000 0.00000 0.00001 0.00001 2.11847 A6 2.04207 0.00000 0.00000 0.00002 0.00002 2.04209 A7 2.05101 0.00001 0.00000 0.00000 0.00000 2.05101 A8 2.10299 0.00002 0.00000 0.00011 0.00011 2.10310 A9 2.12256 -0.00002 0.00000 -0.00011 -0.00011 2.12246 A10 2.06215 0.00001 0.00000 0.00009 0.00009 2.06224 A11 2.11040 -0.00002 0.00000 -0.00025 -0.00025 2.11016 A12 2.10286 0.00001 0.00000 0.00015 0.00015 2.10301 A13 2.12391 0.00000 0.00000 -0.00005 -0.00005 2.12386 A14 2.04200 0.00000 0.00000 0.00003 0.00003 2.04203 A15 2.11722 0.00000 0.00000 0.00002 0.00002 2.11725 A16 2.09761 -0.00001 0.00000 -0.00001 0.00000 2.09760 A17 2.05842 0.00000 0.00000 0.00000 0.00000 2.05842 A18 2.12716 0.00000 0.00000 0.00000 0.00000 2.12716 A19 2.12662 -0.00001 0.00000 -0.00021 -0.00021 2.12640 A20 1.71869 0.00004 0.00000 0.00035 0.00035 1.71904 A21 2.14648 0.00000 0.00000 0.00015 0.00015 2.14663 A22 1.81086 0.00000 0.00000 0.00019 0.00019 1.81106 A23 1.94798 0.00001 0.00000 -0.00003 -0.00003 1.94795 A24 1.50521 -0.00001 0.00000 -0.00029 -0.00029 1.50492 A25 2.16466 0.00000 0.00000 -0.00027 -0.00027 2.16439 A26 2.13115 0.00000 0.00000 0.00004 0.00004 2.13119 A27 1.97806 0.00000 0.00000 0.00017 0.00017 1.97823 A28 1.20215 0.00001 0.00000 -0.00066 -0.00066 1.20149 A29 1.87811 -0.00006 0.00000 -0.00211 -0.00211 1.87600 A30 1.68554 0.00000 0.00000 0.00046 0.00046 1.68600 A31 1.73587 0.00000 0.00000 -0.00026 -0.00026 1.73561 A32 2.24736 0.00000 0.00000 -0.00033 -0.00033 2.24703 D1 0.02021 0.00000 0.00000 0.00000 0.00000 0.02021 D2 3.14134 0.00000 0.00000 -0.00002 -0.00002 3.14132 D3 -3.12221 0.00000 0.00000 0.00003 0.00003 -3.12218 D4 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00107 D5 -0.00510 0.00000 0.00000 -0.00004 -0.00004 -0.00514 D6 3.13449 0.00000 0.00000 -0.00007 -0.00007 3.13442 D7 3.13729 0.00000 0.00000 -0.00006 -0.00006 3.13723 D8 -0.00630 0.00000 0.00000 -0.00010 -0.00010 -0.00640 D9 -0.00984 0.00000 0.00000 -0.00003 -0.00003 -0.00987 D10 -3.03004 0.00000 0.00000 0.00000 0.00000 -3.03004 D11 -3.13183 0.00000 0.00000 0.00000 0.00000 -3.13184 D12 0.13115 0.00000 0.00000 0.00002 0.00002 0.13117 D13 -0.01439 0.00000 0.00000 0.00008 0.00008 -0.01431 D14 -3.02302 0.00000 0.00000 0.00017 0.00017 -3.02285 D15 3.00436 0.00000 0.00000 0.00007 0.00007 3.00443 D16 -0.00427 0.00000 0.00000 0.00016 0.00016 -0.00411 D17 -0.03321 -0.00002 0.00000 -0.00034 -0.00034 -0.03356 D18 1.92255 0.00000 0.00000 0.00006 0.00006 1.92261 D19 -2.77214 0.00001 0.00000 -0.00003 -0.00003 -2.77217 D20 -3.04835 -0.00002 0.00000 -0.00033 -0.00033 -3.04868 D21 -1.09259 0.00000 0.00000 0.00008 0.00008 -1.09251 D22 0.49590 0.00001 0.00000 -0.00002 -0.00002 0.49588 D23 0.02970 0.00000 0.00000 -0.00012 -0.00012 0.02958 D24 -3.12287 0.00000 0.00000 -0.00008 -0.00008 -3.12295 D25 3.03893 0.00000 0.00000 -0.00024 -0.00024 3.03869 D26 -0.11364 0.00000 0.00000 -0.00020 -0.00020 -0.11384 D27 -0.39312 0.00000 0.00000 -0.00017 -0.00017 -0.39329 D28 2.90460 0.00000 0.00000 0.00029 0.00029 2.90489 D29 2.88453 0.00000 0.00000 -0.00007 -0.00007 2.88446 D30 -0.10094 0.00000 0.00000 0.00039 0.00039 -0.10055 D31 -0.02031 0.00000 0.00000 0.00010 0.00010 -0.02021 D32 3.12337 0.00000 0.00000 0.00014 0.00014 3.12351 D33 3.13273 0.00000 0.00000 0.00005 0.00005 3.13279 D34 -0.00677 0.00000 0.00000 0.00009 0.00009 -0.00668 D35 0.88628 -0.00001 0.00000 -0.00191 -0.00191 0.88437 D36 -3.10776 -0.00001 0.00000 -0.00218 -0.00218 -3.10994 D37 3.08280 -0.00001 0.00000 -0.00193 -0.00193 3.08087 D38 -0.91124 -0.00001 0.00000 -0.00220 -0.00220 -0.91344 D39 -1.25712 -0.00001 0.00000 -0.00203 -0.00203 -1.25915 D40 1.03203 -0.00001 0.00000 -0.00230 -0.00230 1.02973 D41 1.60026 0.00004 0.00000 0.00033 0.00032 1.60058 D42 -1.68527 0.00005 0.00000 -0.00011 -0.00011 -1.68538 D43 -2.18007 -0.00001 0.00000 -0.00195 -0.00195 -2.18202 D44 0.54674 0.00000 0.00000 0.00140 0.00140 0.54814 D45 -1.33367 0.00000 0.00000 0.00147 0.00147 -1.33220 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.004702 0.001800 NO RMS Displacement 0.000874 0.001200 YES Predicted change in Energy=-2.725238D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.639161 -1.341533 -0.338285 2 6 0 -1.454991 -1.605846 0.263295 3 6 0 -0.556974 -0.535157 0.689906 4 6 0 -0.976167 0.838877 0.432834 5 6 0 -2.249066 1.054624 -0.246142 6 6 0 -3.048437 0.021780 -0.603960 7 1 0 1.037227 -1.846470 1.289604 8 1 0 -3.316294 -2.140868 -0.639960 9 1 0 -1.138279 -2.627806 0.467664 10 6 0 0.691802 -0.826631 1.177295 11 6 0 -0.130976 1.889920 0.676451 12 1 0 -2.535409 2.088105 -0.444683 13 1 0 -4.005750 0.179870 -1.095475 14 1 0 0.705674 1.848264 1.364279 15 8 0 1.329294 1.306344 -0.682753 16 8 0 3.272413 -0.333259 -0.146734 17 16 0 1.965316 0.000690 -0.614474 18 1 0 -0.328013 2.886837 0.299751 19 1 0 1.257043 -0.142258 1.801410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354260 0.000000 3 C 2.458236 1.461098 0.000000 4 C 2.848572 2.496936 1.459376 0.000000 5 C 2.429451 2.822798 2.503351 1.458708 0.000000 6 C 1.448003 2.437287 2.862107 2.457009 1.354176 7 H 4.052260 2.705986 2.149571 3.463942 4.644845 8 H 1.090162 2.136952 3.458424 3.937761 3.391937 9 H 2.134643 1.089254 2.183228 3.470646 3.911989 10 C 3.695595 2.459938 1.371840 2.471894 3.770146 11 C 4.214614 3.760864 2.462246 1.370543 2.456665 12 H 3.432857 3.913287 3.476061 2.182164 1.090639 13 H 2.180726 3.397265 3.948785 3.456645 2.138340 14 H 4.925592 4.220370 2.780244 2.171414 3.457428 15 O 4.783152 4.138612 2.972091 2.603499 3.613676 16 O 6.000002 4.912836 3.924912 4.445248 5.694106 17 S 4.804067 3.879426 2.889721 3.232914 4.359755 18 H 4.860824 4.632020 3.451766 2.152197 2.710249 19 H 4.604016 3.444273 2.163439 2.796936 4.232942 6 7 8 9 10 6 C 0.000000 7 H 4.875304 0.000000 8 H 2.179470 4.771062 0.000000 9 H 3.437643 2.453344 2.491524 0.000000 10 C 4.228718 1.082591 4.592871 2.664020 0.000000 11 C 3.693370 3.962482 5.303437 4.633368 2.882266 12 H 2.135010 5.590381 4.304896 5.002416 4.641270 13 H 1.087671 5.935172 2.463466 4.306836 5.314651 14 H 4.615556 3.710332 6.008858 4.923340 2.681459 15 O 4.562986 3.730380 5.785032 4.784340 2.900993 16 O 6.347303 3.057602 6.849948 5.009654 2.942112 17 S 5.013809 2.810491 5.699327 4.208600 2.348773 18 H 4.052894 5.024727 5.923740 5.576379 3.949677 19 H 4.934559 1.792932 5.556091 3.700594 1.085073 11 12 13 14 15 11 C 0.000000 12 H 2.660360 0.000000 13 H 4.591064 2.495355 0.000000 14 H 1.083894 3.719473 5.570588 0.000000 15 O 2.078553 3.950158 5.468270 2.207469 0.000000 16 O 4.147676 6.299411 7.357654 3.691932 2.598332 17 S 3.103243 4.964137 5.993088 2.985916 1.453932 18 H 1.083775 2.462671 4.774942 1.811177 2.491974 19 H 2.705897 4.939852 6.016037 2.111225 2.876584 16 17 18 19 16 O 0.000000 17 S 1.427867 0.000000 18 H 4.850921 3.798027 0.000000 19 H 2.809531 2.521623 3.734005 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 -2.718430 -1.140054 -0.450899 2 6 0 -1.565186 -1.555365 0.124918 3 6 0 -0.584444 -0.606120 0.646343 4 6 0 -0.885618 0.815662 0.513643 5 6 0 -2.130718 1.197130 -0.143652 6 6 0 -3.010548 0.271028 -0.593127 7 1 0 0.890143 -2.094694 1.126340 8 1 0 -3.457431 -1.849667 -0.823429 9 1 0 -1.336372 -2.614429 0.236731 10 6 0 0.631815 -1.043572 1.106012 11 6 0 0.042287 1.766214 0.851031 12 1 0 -2.328354 2.264565 -0.248615 13 1 0 -3.947452 0.552071 -1.068788 14 1 0 0.867109 1.593254 1.532632 15 8 0 1.459499 1.186468 -0.554596 16 8 0 3.254919 -0.651432 -0.167399 17 16 0 1.983929 -0.168701 -0.603701 18 1 0 -0.068001 2.805833 0.565376 19 1 0 1.247195 -0.467552 1.789307 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0111063 0.6908510 0.5919449 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 337.3118661547 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:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_guessts_tsberny_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000196 0.000003 0.000043 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.372772144704E-02 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011812 -0.000013491 0.000008403 2 6 -0.000013690 -0.000005106 -0.000008273 3 6 0.000029986 -0.000029063 0.000038773 4 6 0.000064470 0.000098291 0.000010380 5 6 -0.000023419 -0.000006959 -0.000022520 6 6 0.000007120 0.000022538 -0.000000910 7 1 -0.000000444 -0.000006885 -0.000000154 8 1 0.000001733 -0.000000493 -0.000004109 9 1 0.000001468 -0.000000705 -0.000002789 10 6 -0.000040261 -0.000025171 0.000015595 11 6 -0.000099564 -0.000049614 0.000020216 12 1 -0.000002045 0.000000885 0.000004069 13 1 -0.000003758 0.000000330 0.000005792 14 1 0.000007699 0.000003271 -0.000004168 15 8 0.000031098 -0.000046429 0.000005565 16 8 0.000002258 0.000003974 0.000000540 17 16 -0.000002112 0.000062013 -0.000042768 18 1 0.000024254 -0.000012277 -0.000025288 19 1 0.000003395 0.000004893 0.000001646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099564 RMS 0.000028190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081958 RMS 0.000013637 Search for a saddle point. Step number 8 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03526 0.00336 0.00731 0.00807 0.01053 Eigenvalues --- 0.01342 0.01704 0.01854 0.02180 0.02245 Eigenvalues --- 0.02375 0.02407 0.02669 0.02861 0.03046 Eigenvalues --- 0.03146 0.04041 0.04276 0.04677 0.05463 Eigenvalues --- 0.06215 0.06777 0.07865 0.09229 0.10404 Eigenvalues --- 0.10934 0.11107 0.11142 0.12014 0.14393 Eigenvalues --- 0.14719 0.14912 0.16539 0.25056 0.25753 Eigenvalues --- 0.26121 0.26193 0.27251 0.27540 0.27642 Eigenvalues --- 0.27974 0.32565 0.38289 0.39209 0.42305 Eigenvalues --- 0.46374 0.50977 0.63805 0.64908 0.68235 Eigenvalues --- 0.71785 Eigenvectors required to have negative eigenvalues: A28 R14 D27 R18 D29 1 0.42677 0.40260 0.34538 0.31468 0.30338 D41 D22 D21 D43 D28 1 -0.27118 -0.21603 -0.14665 0.14322 0.13308 RFO step: Lambda0=3.823386471D-08 Lambda=-1.53346714D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00040573 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55918 -0.00001 0.00000 -0.00002 -0.00002 2.55916 R2 2.73633 0.00002 0.00000 0.00001 0.00001 2.73634 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76107 0.00001 0.00000 0.00004 0.00004 2.76112 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75782 0.00004 0.00000 0.00007 0.00007 2.75789 R7 2.59240 -0.00002 0.00000 -0.00002 -0.00002 2.59238 R8 2.75656 0.00002 0.00000 0.00004 0.00004 2.75659 R9 2.58995 -0.00008 0.00000 -0.00005 -0.00005 2.58990 R10 2.55902 -0.00001 0.00000 -0.00002 -0.00002 2.55900 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.04580 0.00001 0.00000 0.00001 0.00001 2.04581 R14 4.43854 0.00004 0.00000 0.00068 0.00068 4.43922 R15 2.05049 0.00001 0.00000 -0.00001 -0.00001 2.05049 R16 2.04826 0.00001 0.00000 0.00005 0.00005 2.04831 R17 2.04804 -0.00001 0.00000 0.00000 0.00000 2.04804 R18 4.17151 0.00000 0.00000 -0.00053 -0.00053 4.17099 R19 2.74753 -0.00005 0.00000 -0.00003 -0.00003 2.74750 R20 2.69828 0.00000 0.00000 0.00001 0.00001 2.69829 A1 2.10878 0.00001 0.00000 0.00000 0.00000 2.10878 A2 2.12109 0.00000 0.00000 0.00000 0.00000 2.12110 A3 2.05331 0.00000 0.00000 -0.00001 -0.00001 2.05330 A4 2.12246 0.00000 0.00000 0.00004 0.00004 2.12250 A5 2.11847 0.00000 0.00000 -0.00002 -0.00002 2.11845 A6 2.04209 0.00000 0.00000 -0.00002 -0.00002 2.04206 A7 2.05101 -0.00001 0.00000 -0.00005 -0.00005 2.05096 A8 2.10310 0.00000 0.00000 -0.00012 -0.00012 2.10298 A9 2.12246 0.00001 0.00000 0.00015 0.00015 2.12260 A10 2.06224 -0.00001 0.00000 0.00000 0.00000 2.06224 A11 2.11016 0.00001 0.00000 0.00004 0.00004 2.11019 A12 2.10301 0.00000 0.00000 -0.00006 -0.00006 2.10296 A13 2.12386 0.00000 0.00000 0.00002 0.00002 2.12388 A14 2.04203 0.00000 0.00000 -0.00003 -0.00003 2.04201 A15 2.11725 0.00000 0.00000 0.00000 0.00000 2.11725 A16 2.09760 0.00001 0.00000 -0.00001 -0.00001 2.09759 A17 2.05842 0.00000 0.00000 0.00000 0.00000 2.05842 A18 2.12716 0.00000 0.00000 0.00001 0.00001 2.12717 A19 2.12640 0.00000 0.00000 -0.00007 -0.00007 2.12633 A20 1.71904 -0.00001 0.00000 0.00009 0.00009 1.71913 A21 2.14663 0.00000 0.00000 0.00008 0.00008 2.14671 A22 1.81106 0.00001 0.00000 0.00010 0.00010 1.81115 A23 1.94795 0.00000 0.00000 0.00001 0.00001 1.94796 A24 1.50492 0.00000 0.00000 -0.00024 -0.00024 1.50468 A25 2.16439 0.00000 0.00000 0.00002 0.00002 2.16441 A26 2.13119 0.00000 0.00000 0.00006 0.00006 2.13125 A27 1.97823 0.00000 0.00000 -0.00005 -0.00005 1.97818 A28 1.20149 0.00001 0.00000 -0.00030 -0.00030 1.20119 A29 1.87600 0.00002 0.00000 0.00008 0.00008 1.87608 A30 1.68600 0.00000 0.00000 -0.00002 -0.00002 1.68598 A31 1.73561 0.00000 0.00000 -0.00005 -0.00005 1.73556 A32 2.24703 0.00000 0.00000 -0.00017 -0.00017 2.24686 D1 0.02021 0.00000 0.00000 -0.00008 -0.00008 0.02013 D2 3.14132 0.00000 0.00000 -0.00003 -0.00003 3.14129 D3 -3.12218 0.00000 0.00000 -0.00011 -0.00011 -3.12230 D4 -0.00107 0.00000 0.00000 -0.00006 -0.00006 -0.00113 D5 -0.00514 0.00000 0.00000 0.00022 0.00022 -0.00492 D6 3.13442 0.00000 0.00000 0.00029 0.00029 3.13470 D7 3.13723 0.00000 0.00000 0.00024 0.00024 3.13747 D8 -0.00640 0.00000 0.00000 0.00031 0.00031 -0.00609 D9 -0.00987 0.00000 0.00000 -0.00012 -0.00012 -0.00999 D10 -3.03004 0.00000 0.00000 0.00016 0.00016 -3.02988 D11 -3.13184 0.00000 0.00000 -0.00017 -0.00017 -3.13201 D12 0.13117 0.00000 0.00000 0.00011 0.00011 0.13128 D13 -0.01431 0.00000 0.00000 0.00020 0.00020 -0.01411 D14 -3.02285 0.00001 0.00000 0.00038 0.00038 -3.02248 D15 3.00443 -0.00001 0.00000 -0.00011 -0.00011 3.00433 D16 -0.00411 0.00000 0.00000 0.00007 0.00007 -0.00404 D17 -0.03356 0.00000 0.00000 0.00006 0.00006 -0.03350 D18 1.92261 0.00000 0.00000 0.00022 0.00022 1.92283 D19 -2.77217 -0.00001 0.00000 0.00000 0.00000 -2.77217 D20 -3.04868 0.00001 0.00000 0.00037 0.00037 -3.04832 D21 -1.09251 0.00001 0.00000 0.00053 0.00053 -1.09199 D22 0.49588 0.00000 0.00000 0.00031 0.00031 0.49620 D23 0.02958 0.00000 0.00000 -0.00008 -0.00008 0.02950 D24 -3.12295 0.00000 0.00000 -0.00022 -0.00022 -3.12317 D25 3.03869 0.00000 0.00000 -0.00024 -0.00024 3.03844 D26 -0.11384 -0.00001 0.00000 -0.00039 -0.00039 -0.11423 D27 -0.39329 0.00000 0.00000 -0.00057 -0.00057 -0.39386 D28 2.90489 -0.00002 0.00000 -0.00083 -0.00083 2.90406 D29 2.88446 0.00000 0.00000 -0.00040 -0.00040 2.88405 D30 -0.10055 -0.00002 0.00000 -0.00066 -0.00066 -0.10121 D31 -0.02021 0.00000 0.00000 -0.00013 -0.00013 -0.02034 D32 3.12351 0.00000 0.00000 -0.00020 -0.00020 3.12330 D33 3.13279 0.00000 0.00000 0.00002 0.00002 3.13281 D34 -0.00668 0.00000 0.00000 -0.00005 -0.00005 -0.00674 D35 0.88437 -0.00001 0.00000 -0.00051 -0.00051 0.88386 D36 -3.10994 -0.00001 0.00000 -0.00072 -0.00072 -3.11066 D37 3.08087 0.00000 0.00000 -0.00052 -0.00052 3.08035 D38 -0.91344 0.00000 0.00000 -0.00072 -0.00072 -0.91417 D39 -1.25915 0.00000 0.00000 -0.00056 -0.00056 -1.25971 D40 1.02973 0.00000 0.00000 -0.00077 -0.00077 1.02896 D41 1.60058 0.00000 0.00000 0.00054 0.00054 1.60112 D42 -1.68538 0.00002 0.00000 0.00079 0.00079 -1.68460 D43 -2.18202 0.00000 0.00000 -0.00018 -0.00018 -2.18220 D44 0.54814 -0.00001 0.00000 0.00039 0.00039 0.54853 D45 -1.33220 0.00000 0.00000 0.00054 0.00054 -1.33166 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001999 0.001800 NO RMS Displacement 0.000406 0.001200 YES Predicted change in Energy=-5.755654D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.639248 -1.341522 -0.338266 2 6 0 -1.455117 -1.605872 0.263352 3 6 0 -0.557048 -0.535238 0.690069 4 6 0 -0.976161 0.838837 0.432872 5 6 0 -2.249098 1.054612 -0.246065 6 6 0 -3.048541 0.021815 -0.603818 7 1 0 1.036987 -1.846888 1.289299 8 1 0 -3.316336 -2.140837 -0.640094 9 1 0 -1.138424 -2.627854 0.467648 10 6 0 0.691721 -0.826957 1.177297 11 6 0 -0.130857 1.889840 0.676123 12 1 0 -2.535450 2.088112 -0.444495 13 1 0 -4.005951 0.179945 -1.095129 14 1 0 0.705661 1.848416 1.364169 15 8 0 1.329164 1.306533 -0.682608 16 8 0 3.272673 -0.332281 -0.146168 17 16 0 1.965585 0.001091 -0.614362 18 1 0 -0.327461 2.886565 0.298694 19 1 0 1.257154 -0.142834 1.801508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354250 0.000000 3 C 2.458276 1.461120 0.000000 4 C 2.848592 2.496945 1.459413 0.000000 5 C 2.429440 2.822780 2.503398 1.458727 0.000000 6 C 1.448007 2.437283 2.862164 2.457032 1.354166 7 H 4.052044 2.705778 2.149523 3.464008 4.644825 8 H 1.090162 2.136946 3.458461 3.937782 3.391924 9 H 2.134624 1.089256 2.183234 3.470660 3.911974 10 C 3.695547 2.459861 1.371830 2.472018 3.770237 11 C 4.214583 3.760857 2.462283 1.370517 2.456620 12 H 3.432849 3.913271 3.476100 2.182165 1.090639 13 H 2.180729 3.397259 3.948841 3.456668 2.138337 14 H 4.925688 4.220528 2.780405 2.171425 3.457395 15 O 4.783206 4.138739 2.972231 2.603374 3.613584 16 O 6.000523 4.913424 3.925207 4.445154 5.694156 17 S 4.804511 3.879937 2.890133 3.233015 4.359943 18 H 4.860741 4.631938 3.451756 2.152210 2.710259 19 H 4.604067 3.444244 2.163471 2.797238 4.233230 6 7 8 9 10 6 C 0.000000 7 H 4.875190 0.000000 8 H 2.179471 4.770784 0.000000 9 H 3.437634 2.453045 2.491501 0.000000 10 C 4.228752 1.082595 4.592789 2.663881 0.000000 11 C 3.693324 3.962699 5.303401 4.633380 2.882499 12 H 2.135002 5.590400 4.304887 5.002402 4.641387 13 H 1.087670 5.935046 2.463463 4.306822 5.314687 14 H 4.615568 3.710883 6.008965 4.923554 2.681928 15 O 4.563004 3.730663 5.785052 4.784503 2.901269 16 O 6.347643 3.058250 6.850539 5.010409 2.942376 17 S 5.014179 2.810915 5.699755 4.209152 2.349135 18 H 4.052850 5.024798 5.923636 5.576291 3.949801 19 H 4.934745 1.792939 5.556100 3.700446 1.085070 11 12 13 14 15 11 C 0.000000 12 H 2.660293 0.000000 13 H 4.591016 2.495356 0.000000 14 H 1.083921 3.719343 5.570568 0.000000 15 O 2.077994 3.950038 5.468347 2.207191 0.000000 16 O 4.147048 6.299333 7.358075 3.691356 2.598212 17 S 3.102868 4.964254 5.993527 2.985733 1.453914 18 H 1.083774 2.462736 4.774916 1.811169 2.490755 19 H 2.706443 4.940192 6.016225 2.111987 2.876922 16 17 18 19 16 O 0.000000 17 S 1.427874 0.000000 18 H 4.849726 3.797063 0.000000 19 H 2.809208 2.521709 3.734530 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 -2.718753 -1.139635 -0.451132 2 6 0 -1.565589 -1.555298 0.124566 3 6 0 -0.584634 -0.606397 0.646280 4 6 0 -0.885514 0.815507 0.513819 5 6 0 -2.130622 1.197352 -0.143285 6 6 0 -3.010680 0.271539 -0.592878 7 1 0 0.889559 -2.095591 1.125350 8 1 0 -3.457832 -1.849015 -0.823952 9 1 0 -1.336951 -2.614438 0.236036 10 6 0 0.631554 -1.044375 1.105605 11 6 0 0.042663 1.765820 0.851030 12 1 0 -2.328108 2.264852 -0.247866 13 1 0 -3.947658 0.552871 -1.068221 14 1 0 0.867375 1.592790 1.532789 15 8 0 1.459495 1.186446 -0.554307 16 8 0 3.255104 -0.651107 -0.167149 17 16 0 1.984132 -0.168609 -0.603781 18 1 0 -0.067059 2.805364 0.564890 19 1 0 1.247222 -0.468888 1.789086 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113307 0.6907886 0.5918903 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 337.3101631727 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:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_guessts_tsberny_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000131 0.000002 0.000041 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.372777757218E-02 A.U. after 12 cycles NFock= 11 Conv=0.63D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002679 -0.000004834 0.000003593 2 6 -0.000003874 -0.000001503 -0.000002216 3 6 0.000009534 -0.000003235 0.000006413 4 6 0.000030467 0.000024685 -0.000002379 5 6 -0.000004689 -0.000001949 -0.000004100 6 6 0.000001599 0.000007358 -0.000000977 7 1 0.000002701 -0.000000933 0.000001324 8 1 0.000000527 -0.000000285 -0.000001423 9 1 0.000000957 -0.000000428 -0.000001601 10 6 -0.000020113 -0.000000491 0.000011340 11 6 -0.000025112 -0.000020102 0.000019538 12 1 -0.000000752 0.000000364 0.000001348 13 1 -0.000001271 0.000000172 0.000001765 14 1 -0.000006363 0.000000885 -0.000000479 15 8 0.000010874 -0.000018248 -0.000005784 16 8 -0.000001446 -0.000002972 -0.000002499 17 16 0.000003203 0.000020595 -0.000013766 18 1 0.000003107 -0.000003200 -0.000006723 19 1 -0.000002026 0.000004122 -0.000003374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030467 RMS 0.000009449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032925 RMS 0.000004912 Search for a saddle point. Step number 9 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03398 0.00470 0.00747 0.00815 0.01045 Eigenvalues --- 0.01359 0.01708 0.01855 0.02167 0.02234 Eigenvalues --- 0.02319 0.02381 0.02656 0.02839 0.03045 Eigenvalues --- 0.03072 0.04054 0.04270 0.04678 0.05477 Eigenvalues --- 0.06217 0.06714 0.07880 0.09228 0.10405 Eigenvalues --- 0.10934 0.11108 0.11143 0.12033 0.14396 Eigenvalues --- 0.14719 0.14913 0.16538 0.25066 0.25754 Eigenvalues --- 0.26123 0.26193 0.27247 0.27542 0.27640 Eigenvalues --- 0.27974 0.32597 0.38310 0.39210 0.42306 Eigenvalues --- 0.46382 0.50986 0.63804 0.64909 0.68264 Eigenvalues --- 0.71793 Eigenvectors required to have negative eigenvalues: R14 A28 D27 R18 D29 1 0.46211 0.41502 0.32445 0.32234 0.28952 D41 D22 D19 D43 D21 1 -0.24620 -0.22009 -0.13785 0.12544 -0.12478 RFO step: Lambda0=1.096882626D-08 Lambda=-1.82296744D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016467 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55916 0.00000 0.00000 0.00001 0.00001 2.55917 R2 2.73634 0.00001 0.00000 -0.00001 -0.00001 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76112 0.00000 0.00000 -0.00002 -0.00002 2.76110 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75789 0.00000 0.00000 -0.00004 -0.00004 2.75785 R7 2.59238 -0.00001 0.00000 0.00001 0.00001 2.59240 R8 2.75659 0.00000 0.00000 -0.00002 -0.00002 2.75657 R9 2.58990 -0.00003 0.00000 0.00002 0.00002 2.58992 R10 2.55900 0.00000 0.00000 0.00001 0.00001 2.55901 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.04581 0.00000 0.00000 0.00000 0.00000 2.04580 R14 4.43922 0.00001 0.00000 0.00001 0.00001 4.43923 R15 2.05049 0.00000 0.00000 0.00000 0.00000 2.05049 R16 2.04831 -0.00001 0.00000 -0.00001 -0.00001 2.04831 R17 2.04804 0.00000 0.00000 0.00001 0.00001 2.04805 R18 4.17099 0.00001 0.00000 0.00019 0.00019 4.17117 R19 2.74750 -0.00002 0.00000 0.00003 0.00003 2.74753 R20 2.69829 0.00000 0.00000 -0.00001 -0.00001 2.69828 A1 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12110 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05330 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.12250 0.00000 0.00000 -0.00001 -0.00001 2.12249 A5 2.11845 0.00000 0.00000 0.00001 0.00001 2.11846 A6 2.04206 0.00000 0.00000 0.00001 0.00001 2.04207 A7 2.05096 0.00000 0.00000 0.00001 0.00001 2.05097 A8 2.10298 0.00000 0.00000 0.00004 0.00004 2.10302 A9 2.12260 0.00000 0.00000 -0.00007 -0.00007 2.12254 A10 2.06224 0.00000 0.00000 0.00001 0.00001 2.06225 A11 2.11019 0.00000 0.00000 -0.00003 -0.00003 2.11016 A12 2.10296 0.00000 0.00000 0.00003 0.00003 2.10299 A13 2.12388 0.00000 0.00000 -0.00001 -0.00001 2.12387 A14 2.04201 0.00000 0.00000 0.00001 0.00001 2.04202 A15 2.11725 0.00000 0.00000 0.00000 0.00000 2.11725 A16 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A17 2.05842 0.00000 0.00000 0.00000 0.00000 2.05843 A18 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.12633 0.00000 0.00000 0.00004 0.00004 2.12637 A20 1.71913 0.00000 0.00000 -0.00008 -0.00008 1.71905 A21 2.14671 0.00000 0.00000 -0.00005 -0.00005 2.14666 A22 1.81115 0.00000 0.00000 0.00005 0.00005 1.81121 A23 1.94796 0.00000 0.00000 0.00001 0.00001 1.94797 A24 1.50468 0.00000 0.00000 0.00003 0.00003 1.50471 A25 2.16441 0.00000 0.00000 -0.00003 -0.00003 2.16437 A26 2.13125 0.00000 0.00000 -0.00003 -0.00003 2.13122 A27 1.97818 0.00000 0.00000 0.00004 0.00004 1.97823 A28 1.20119 0.00000 0.00000 -0.00040 -0.00040 1.20079 A29 1.87608 0.00000 0.00000 0.00014 0.00014 1.87622 A30 1.68598 -0.00001 0.00000 -0.00011 -0.00011 1.68587 A31 1.73556 0.00000 0.00000 0.00002 0.00002 1.73558 A32 2.24686 0.00000 0.00000 0.00008 0.00008 2.24694 D1 0.02013 0.00000 0.00000 -0.00001 -0.00001 0.02012 D2 3.14129 0.00000 0.00000 0.00004 0.00004 3.14133 D3 -3.12230 0.00000 0.00000 -0.00005 -0.00005 -3.12234 D4 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D5 -0.00492 0.00000 0.00000 0.00008 0.00008 -0.00484 D6 3.13470 0.00000 0.00000 0.00010 0.00010 3.13480 D7 3.13747 0.00000 0.00000 0.00011 0.00011 3.13759 D8 -0.00609 0.00000 0.00000 0.00014 0.00014 -0.00595 D9 -0.00999 0.00000 0.00000 -0.00004 -0.00004 -0.01003 D10 -3.02988 0.00000 0.00000 0.00006 0.00006 -3.02983 D11 -3.13201 0.00000 0.00000 -0.00009 -0.00009 -3.13209 D12 0.13128 0.00000 0.00000 0.00001 0.00001 0.13130 D13 -0.01411 0.00000 0.00000 0.00003 0.00003 -0.01408 D14 -3.02248 0.00000 0.00000 -0.00002 -0.00002 -3.02250 D15 3.00433 0.00000 0.00000 -0.00006 -0.00006 3.00427 D16 -0.00404 0.00000 0.00000 -0.00011 -0.00011 -0.00415 D17 -0.03350 0.00000 0.00000 -0.00008 -0.00008 -0.03358 D18 1.92283 0.00000 0.00000 -0.00006 -0.00006 1.92277 D19 -2.77217 0.00000 0.00000 -0.00008 -0.00008 -2.77226 D20 -3.04832 0.00000 0.00000 0.00001 0.00001 -3.04830 D21 -1.09199 0.00000 0.00000 0.00004 0.00004 -1.09195 D22 0.49620 0.00000 0.00000 0.00001 0.00001 0.49621 D23 0.02950 0.00000 0.00000 0.00004 0.00004 0.02954 D24 -3.12317 0.00000 0.00000 -0.00004 -0.00004 -3.12321 D25 3.03844 0.00000 0.00000 0.00008 0.00008 3.03852 D26 -0.11423 0.00000 0.00000 0.00000 0.00000 -0.11422 D27 -0.39386 0.00000 0.00000 -0.00036 -0.00036 -0.39422 D28 2.90406 0.00000 0.00000 -0.00021 -0.00021 2.90384 D29 2.88405 0.00000 0.00000 -0.00041 -0.00041 2.88365 D30 -0.10121 -0.00001 0.00000 -0.00026 -0.00026 -0.10147 D31 -0.02034 0.00000 0.00000 -0.00009 -0.00009 -0.02043 D32 3.12330 0.00000 0.00000 -0.00011 -0.00011 3.12319 D33 3.13281 0.00000 0.00000 -0.00001 -0.00001 3.13280 D34 -0.00674 0.00000 0.00000 -0.00003 -0.00003 -0.00677 D35 0.88386 0.00000 0.00000 0.00022 0.00022 0.88408 D36 -3.11066 0.00000 0.00000 0.00028 0.00028 -3.11038 D37 3.08035 0.00000 0.00000 0.00026 0.00026 3.08061 D38 -0.91417 0.00000 0.00000 0.00031 0.00031 -0.91385 D39 -1.25971 0.00000 0.00000 0.00028 0.00028 -1.25943 D40 1.02896 0.00000 0.00000 0.00033 0.00033 1.02929 D41 1.60112 0.00000 0.00000 0.00029 0.00029 1.60141 D42 -1.68460 0.00001 0.00000 0.00015 0.00015 -1.68445 D43 -2.18220 0.00000 0.00000 0.00002 0.00002 -2.18219 D44 0.54853 0.00000 0.00000 -0.00016 -0.00016 0.54837 D45 -1.33166 0.00000 0.00000 -0.00012 -0.00012 -1.33178 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000735 0.001800 YES RMS Displacement 0.000165 0.001200 YES Predicted change in Energy=-3.630428D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3542 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3718 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3705 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0877 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0826 -DE/DX = 0.0 ! ! R14 R(10,17) 2.3491 -DE/DX = 0.0 ! ! R15 R(10,19) 1.0851 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0839 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0838 -DE/DX = 0.0 ! ! R18 R(14,15) 2.2072 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4539 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8244 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5299 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6457 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6104 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3782 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0016 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5111 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4917 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.6161 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1576 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.9052 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4905 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6893 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9983 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3093 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1831 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.9389 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8779 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.83 -DE/DX = 0.0 ! ! A20 A(3,10,17) 98.4987 -DE/DX = 0.0 ! ! A21 A(3,10,19) 122.9974 -DE/DX = 0.0 ! ! A22 A(7,10,17) 103.7715 -DE/DX = 0.0 ! ! A23 A(7,10,19) 111.6099 -DE/DX = 0.0 ! ! A24 A(17,10,19) 86.212 -DE/DX = 0.0 ! ! A25 A(4,11,14) 124.0113 -DE/DX = 0.0 ! ! A26 A(4,11,18) 122.1118 -DE/DX = 0.0 ! ! A27 A(14,11,18) 113.3416 -DE/DX = 0.0 ! ! A28 A(11,14,15) 68.8231 -DE/DX = 0.0 ! ! A29 A(14,15,17) 107.4913 -DE/DX = 0.0 ! ! A30 A(10,17,15) 96.5995 -DE/DX = 0.0 ! ! A31 A(10,17,16) 99.4402 -DE/DX = 0.0 ! ! A32 A(15,17,16) 128.7354 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.1534 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.9827 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -178.8943 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0649 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2818 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.6053 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.764 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.3488 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.5725 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -173.5996 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.4508 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 7.5221 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8085 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -173.1753 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 172.1354 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -0.2315 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -1.9194 -DE/DX = 0.0 ! ! D18 D(2,3,10,17) 110.1701 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) -158.8339 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -174.6556 -DE/DX = 0.0 ! ! D21 D(4,3,10,17) -62.5662 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 28.4299 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 1.6903 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -178.9444 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 174.09 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -6.5446 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -22.5667 -DE/DX = 0.0 ! ! D28 D(3,4,11,18) 166.3903 -DE/DX = 0.0 ! ! D29 D(5,4,11,14) 165.2442 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -5.7988 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.1653 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 178.9521 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.4966 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.386 -DE/DX = 0.0 ! ! D35 D(3,10,17,15) 50.6413 -DE/DX = 0.0 ! ! D36 D(3,10,17,16) -178.2277 -DE/DX = 0.0 ! ! D37 D(7,10,17,15) 176.4912 -DE/DX = 0.0 ! ! D38 D(7,10,17,16) -52.3778 -DE/DX = 0.0 ! ! D39 D(19,10,17,15) -72.1758 -DE/DX = 0.0 ! ! D40 D(19,10,17,16) 58.9552 -DE/DX = 0.0 ! ! D41 D(4,11,14,15) 91.7376 -DE/DX = 0.0 ! ! D42 D(18,11,14,15) -96.5203 -DE/DX = 0.0 ! ! D43 D(11,14,15,17) -125.031 -DE/DX = 0.0 ! ! D44 D(14,15,17,10) 31.4283 -DE/DX = 0.0 ! ! D45 D(14,15,17,16) -76.2983 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.639248 -1.341522 -0.338266 2 6 0 -1.455117 -1.605872 0.263352 3 6 0 -0.557048 -0.535238 0.690069 4 6 0 -0.976161 0.838837 0.432872 5 6 0 -2.249098 1.054612 -0.246065 6 6 0 -3.048541 0.021815 -0.603818 7 1 0 1.036987 -1.846888 1.289299 8 1 0 -3.316336 -2.140837 -0.640094 9 1 0 -1.138424 -2.627854 0.467648 10 6 0 0.691721 -0.826957 1.177297 11 6 0 -0.130857 1.889840 0.676123 12 1 0 -2.535450 2.088112 -0.444495 13 1 0 -4.005951 0.179945 -1.095129 14 1 0 0.705661 1.848416 1.364169 15 8 0 1.329164 1.306533 -0.682608 16 8 0 3.272673 -0.332281 -0.146168 17 16 0 1.965585 0.001091 -0.614362 18 1 0 -0.327461 2.886565 0.298694 19 1 0 1.257154 -0.142834 1.801508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354250 0.000000 3 C 2.458276 1.461120 0.000000 4 C 2.848592 2.496945 1.459413 0.000000 5 C 2.429440 2.822780 2.503398 1.458727 0.000000 6 C 1.448007 2.437283 2.862164 2.457032 1.354166 7 H 4.052044 2.705778 2.149523 3.464008 4.644825 8 H 1.090162 2.136946 3.458461 3.937782 3.391924 9 H 2.134624 1.089256 2.183234 3.470660 3.911974 10 C 3.695547 2.459861 1.371830 2.472018 3.770237 11 C 4.214583 3.760857 2.462283 1.370517 2.456620 12 H 3.432849 3.913271 3.476100 2.182165 1.090639 13 H 2.180729 3.397259 3.948841 3.456668 2.138337 14 H 4.925688 4.220528 2.780405 2.171425 3.457395 15 O 4.783206 4.138739 2.972231 2.603374 3.613584 16 O 6.000523 4.913424 3.925207 4.445154 5.694156 17 S 4.804511 3.879937 2.890133 3.233015 4.359943 18 H 4.860741 4.631938 3.451756 2.152210 2.710259 19 H 4.604067 3.444244 2.163471 2.797238 4.233230 6 7 8 9 10 6 C 0.000000 7 H 4.875190 0.000000 8 H 2.179471 4.770784 0.000000 9 H 3.437634 2.453045 2.491501 0.000000 10 C 4.228752 1.082595 4.592789 2.663881 0.000000 11 C 3.693324 3.962699 5.303401 4.633380 2.882499 12 H 2.135002 5.590400 4.304887 5.002402 4.641387 13 H 1.087670 5.935046 2.463463 4.306822 5.314687 14 H 4.615568 3.710883 6.008965 4.923554 2.681928 15 O 4.563004 3.730663 5.785052 4.784503 2.901269 16 O 6.347643 3.058250 6.850539 5.010409 2.942376 17 S 5.014179 2.810915 5.699755 4.209152 2.349135 18 H 4.052850 5.024798 5.923636 5.576291 3.949801 19 H 4.934745 1.792939 5.556100 3.700446 1.085070 11 12 13 14 15 11 C 0.000000 12 H 2.660293 0.000000 13 H 4.591016 2.495356 0.000000 14 H 1.083921 3.719343 5.570568 0.000000 15 O 2.077994 3.950038 5.468347 2.207191 0.000000 16 O 4.147048 6.299333 7.358075 3.691356 2.598212 17 S 3.102868 4.964254 5.993527 2.985733 1.453914 18 H 1.083774 2.462736 4.774916 1.811169 2.490755 19 H 2.706443 4.940192 6.016225 2.111987 2.876922 16 17 18 19 16 O 0.000000 17 S 1.427874 0.000000 18 H 4.849726 3.797063 0.000000 19 H 2.809208 2.521709 3.734530 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 -2.718753 -1.139635 -0.451132 2 6 0 -1.565589 -1.555298 0.124566 3 6 0 -0.584634 -0.606397 0.646280 4 6 0 -0.885514 0.815507 0.513819 5 6 0 -2.130622 1.197352 -0.143285 6 6 0 -3.010680 0.271539 -0.592878 7 1 0 0.889559 -2.095591 1.125350 8 1 0 -3.457832 -1.849015 -0.823952 9 1 0 -1.336951 -2.614438 0.236036 10 6 0 0.631554 -1.044375 1.105605 11 6 0 0.042663 1.765820 0.851030 12 1 0 -2.328108 2.264852 -0.247866 13 1 0 -3.947658 0.552871 -1.068221 14 1 0 0.867375 1.592790 1.532789 15 8 0 1.459495 1.186446 -0.554307 16 8 0 3.255104 -0.651107 -0.167149 17 16 0 1.984132 -0.168609 -0.603781 18 1 0 -0.067059 2.805364 0.564890 19 1 0 1.247222 -0.468888 1.789086 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113307 0.6907886 0.5918903 ********************************************************************** 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 -- -1.16875 -1.10167 -1.08056 -1.01845 -0.99244 Alpha occ. eigenvalues -- -0.90569 -0.84890 -0.77590 -0.74766 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61354 -0.59377 -0.56138 -0.54489 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51863 -0.51312 -0.49682 Alpha occ. eigenvalues -- -0.48166 -0.45780 -0.44365 -0.43622 -0.42761 Alpha occ. eigenvalues -- -0.40142 -0.38041 -0.34388 -0.31285 Alpha virt. eigenvalues -- -0.03884 -0.01311 0.02283 0.03063 0.04072 Alpha virt. eigenvalues -- 0.08866 0.10091 0.13863 0.14011 0.15605 Alpha virt. eigenvalues -- 0.16548 0.17958 0.18550 0.18986 0.20314 Alpha virt. eigenvalues -- 0.20570 0.20985 0.21088 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22122 0.22268 0.23445 0.27922 0.28862 Alpha virt. eigenvalues -- 0.29452 0.29986 0.33107 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16875 -1.10167 -1.08056 -1.01845 -0.99244 1 1 C 1S 0.00815 0.29051 -0.16775 0.37550 -0.14897 2 1PX 0.00531 0.08269 -0.03729 0.01592 -0.09563 3 1PY 0.00230 0.06406 -0.03368 0.06208 0.10132 4 1PZ 0.00229 0.04144 -0.01938 0.00850 -0.04709 5 2 C 1S 0.02043 0.31362 -0.15216 0.15294 -0.36897 6 1PX 0.01010 -0.00937 0.02579 -0.16209 -0.04613 7 1PY 0.00877 0.11235 -0.04606 0.01498 -0.01341 8 1PZ 0.00328 -0.00477 0.01081 -0.07969 -0.02223 9 3 C 1S 0.06746 0.38696 -0.10588 -0.27102 -0.31975 10 1PX 0.02934 -0.04243 0.05031 -0.15111 -0.04394 11 1PY 0.00787 0.04432 0.00589 -0.07186 0.19089 12 1PZ -0.00164 -0.03435 0.01763 -0.06425 -0.00615 13 4 C 1S 0.04700 0.38665 -0.09368 -0.29620 0.27752 14 1PX 0.02074 -0.01406 0.05366 -0.17128 -0.05057 15 1PY -0.01160 -0.05884 0.02782 -0.02848 0.20611 16 1PZ 0.00198 -0.02348 0.01596 -0.07350 -0.03550 17 5 C 1S 0.01234 0.31340 -0.14623 0.12578 0.39191 18 1PX 0.00714 0.03504 0.00818 -0.14048 0.02511 19 1PY -0.00487 -0.10199 0.05330 -0.09072 0.00509 20 1PZ 0.00258 0.01686 0.00183 -0.06992 0.01300 21 6 C 1S 0.00691 0.28458 -0.16325 0.35601 0.19447 22 1PX 0.00475 0.10055 -0.04683 0.03778 0.05232 23 1PY -0.00079 -0.01983 0.01451 -0.06049 0.13278 24 1PZ 0.00206 0.05063 -0.02431 0.01931 0.02719 25 7 H 1S 0.03372 0.05444 -0.01881 -0.10072 -0.13832 26 8 H 1S 0.00148 0.08379 -0.05249 0.14490 -0.06087 27 9 H 1S 0.00777 0.09563 -0.04686 0.04016 -0.16974 28 10 C 1S 0.09245 0.17711 -0.02933 -0.29960 -0.30791 29 1PX 0.01509 -0.09346 0.01910 0.07322 0.10420 30 1PY 0.02789 0.04496 0.00930 -0.06395 0.01431 31 1PZ -0.02720 -0.03525 0.00457 0.01837 0.03989 32 11 C 1S 0.03901 0.20245 0.00423 -0.35191 0.29788 33 1PX 0.00704 -0.05693 0.03665 0.04904 -0.08988 34 1PY -0.02374 -0.08027 0.00042 0.08845 -0.01656 35 1PZ -0.00395 -0.02786 -0.00589 0.00473 -0.03658 36 12 H 1S 0.00348 0.09746 -0.04397 0.02716 0.18068 37 13 H 1S 0.00115 0.08090 -0.05033 0.13530 0.07824 38 14 H 1S 0.03050 0.07828 0.01719 -0.15473 0.09023 39 15 O 1S 0.40303 0.17207 0.59212 0.15125 0.03334 40 1PX 0.10523 -0.01914 0.04835 0.06489 -0.01662 41 1PY -0.21448 -0.04572 -0.17581 -0.05212 0.01444 42 1PZ 0.01638 0.01602 -0.00720 -0.04660 0.01548 43 16 O 1S 0.47651 -0.24385 -0.49713 -0.03431 0.04951 44 1PX -0.23621 0.07407 0.13660 0.01027 -0.00386 45 1PY 0.11706 -0.02566 -0.02514 0.01212 0.00986 46 1PZ -0.06839 0.03243 0.05109 -0.00948 -0.00913 47 17 S 1S 0.62414 -0.03482 0.04117 0.03667 -0.00783 48 1PX 0.15320 -0.15546 -0.28722 0.00751 0.03908 49 1PY 0.12475 0.09527 0.32015 0.08969 0.01914 50 1PZ 0.11731 -0.01007 -0.05784 -0.04704 -0.01497 51 1D 0 -0.05503 0.00332 -0.01129 -0.01131 -0.00327 52 1D+1 0.02969 -0.01633 -0.02718 0.00321 0.00484 53 1D-1 -0.01117 0.00664 0.01360 0.00005 0.00207 54 1D+2 0.00545 -0.02477 -0.07264 -0.01773 0.00298 55 1D-2 -0.07478 0.00616 -0.00819 -0.01074 -0.00620 56 18 H 1S 0.00919 0.06773 0.00092 -0.12342 0.14050 57 19 H 1S 0.05519 0.06381 -0.00560 -0.13608 -0.09487 6 7 8 9 10 O O O O O Eigenvalues -- -0.90569 -0.84890 -0.77590 -0.74766 -0.71678 1 1 C 1S 0.30812 0.26578 0.10555 0.14543 -0.19173 2 1PX 0.08560 -0.18385 -0.14762 -0.00138 0.05209 3 1PY -0.16066 0.08739 0.17031 -0.11656 0.12762 4 1PZ 0.04254 -0.09417 -0.07206 -0.00370 0.02522 5 2 C 1S 0.26835 -0.20910 -0.29713 -0.04876 0.12727 6 1PX -0.17805 -0.11899 -0.02558 -0.16424 0.19336 7 1PY -0.03351 -0.05229 0.20081 -0.04610 0.03843 8 1PZ -0.08745 -0.06515 -0.00810 -0.09061 0.09386 9 3 C 1S -0.15303 -0.16659 0.20035 -0.16254 0.13014 10 1PX -0.14892 0.23833 -0.02318 0.05168 -0.10683 11 1PY 0.04243 -0.03090 0.31803 0.09747 -0.10791 12 1PZ -0.06096 0.10570 0.00153 0.00069 -0.07646 13 4 C 1S 0.10527 -0.20149 0.22708 0.13995 -0.15580 14 1PX 0.14441 0.18323 0.10342 -0.08945 0.12489 15 1PY 0.13546 0.11256 -0.28265 0.08282 -0.06001 16 1PZ 0.06293 0.08343 0.06116 -0.03757 0.06831 17 5 C 1S -0.29638 -0.17202 -0.28257 0.08106 -0.10916 18 1PX 0.14326 -0.15731 0.06826 0.15540 -0.19425 19 1PY 0.05005 -0.02311 -0.18798 0.05882 -0.06537 20 1PZ 0.07051 -0.08483 0.03763 0.08283 -0.10093 21 6 C 1S -0.25345 0.30962 0.09796 -0.16778 0.18870 22 1PX -0.03505 -0.12680 -0.06211 0.05789 -0.07495 23 1PY -0.20857 -0.13702 -0.22853 -0.06911 0.10492 24 1PZ -0.01927 -0.06665 -0.03098 0.02955 -0.03903 25 7 H 1S -0.14471 0.15785 -0.17707 0.06743 -0.15040 26 8 H 1S 0.15550 0.17758 0.05641 0.11269 -0.16628 27 9 H 1S 0.11189 -0.08051 -0.25494 -0.02155 0.06551 28 10 C 1S -0.32732 0.32714 -0.16772 0.10094 -0.24092 29 1PX 0.03947 0.09167 -0.07838 0.16432 -0.11442 30 1PY 0.00042 0.01057 0.15468 0.00909 0.03072 31 1PZ 0.01142 0.05288 -0.03179 0.01548 -0.11700 32 11 C 1S 0.37820 0.26307 -0.15398 -0.11656 0.20957 33 1PX -0.01658 0.09875 -0.03085 -0.14312 0.11433 34 1PY 0.00053 0.04045 -0.18316 -0.06423 0.09306 35 1PZ -0.00078 0.05375 0.00328 -0.01977 0.09779 36 12 H 1S -0.12271 -0.06710 -0.24896 0.04949 -0.06184 37 13 H 1S -0.12193 0.19836 0.04970 -0.12430 0.15275 38 14 H 1S 0.16101 0.18876 -0.07482 -0.11674 0.17103 39 15 O 1S 0.05045 -0.04619 -0.03654 -0.41140 -0.30354 40 1PX -0.03119 -0.04677 0.00919 0.08621 0.05601 41 1PY 0.03595 0.02004 -0.03578 -0.24653 -0.16214 42 1PZ 0.03218 0.06662 -0.02036 -0.03953 0.01665 43 16 O 1S 0.06758 -0.04546 0.00994 -0.41210 -0.29648 44 1PX 0.00663 -0.01565 0.00525 -0.19168 -0.15649 45 1PY 0.00847 -0.01254 0.00730 0.05157 0.06850 46 1PZ -0.00957 0.02528 -0.01153 -0.04642 -0.07757 47 17 S 1S -0.03708 0.01421 0.00782 0.41389 0.31704 48 1PX 0.04396 -0.04527 0.00502 -0.07477 -0.00701 49 1PY 0.01867 -0.04690 0.01637 -0.03757 -0.00534 50 1PZ -0.01789 0.06676 -0.02188 0.00015 -0.04349 51 1D 0 -0.00343 0.01118 -0.00360 0.00861 -0.00013 52 1D+1 0.00512 -0.00717 0.00103 -0.00661 -0.00163 53 1D-1 0.00400 0.00232 0.00041 -0.00336 0.00608 54 1D+2 0.00529 0.00477 0.00184 -0.00832 0.00242 55 1D-2 -0.00601 0.00886 -0.00420 0.00764 0.00220 56 18 H 1S 0.17364 0.12871 -0.17567 -0.08350 0.13065 57 19 H 1S -0.12883 0.21033 -0.07594 0.10793 -0.17717 11 12 13 14 15 O O O O O Eigenvalues -- -0.63686 -0.61354 -0.59377 -0.56138 -0.54489 1 1 C 1S -0.03271 -0.03113 -0.18268 -0.00428 -0.02841 2 1PX 0.27515 0.12698 0.10993 0.00973 -0.16913 3 1PY 0.18984 -0.27661 0.12771 -0.00350 -0.10029 4 1PZ 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1S 0.00000 0.84551 38 14 H 1S 0.00000 0.00000 0.85238 39 15 O 1S 0.00000 0.00000 0.00000 1.88482 40 1PX 0.00000 0.00000 0.00000 0.00000 1.62247 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 1.50552 42 1PZ 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0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D 0 0.07274 52 1D+1 0.00000 0.05376 53 1D-1 0.00000 0.00000 0.04773 54 1D+2 0.00000 0.00000 0.00000 0.09634 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.20279 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.85224 57 19 H 1S 0.00000 0.82141 Gross orbital populations: 1 1 1 C 1S 1.10838 2 1PX 0.99900 3 1PY 1.00229 4 1PZ 0.94545 5 2 C 1S 1.11340 6 1PX 1.01335 7 1PY 1.07768 8 1PZ 1.05535 9 3 C 1S 1.08878 10 1PX 0.90551 11 1PY 0.92935 12 1PZ 0.87189 13 4 C 1S 1.08699 14 1PX 0.99501 15 1PY 0.97829 16 1PZ 1.08211 17 5 C 1S 1.10996 18 1PX 0.96136 19 1PY 1.05515 20 1PZ 0.94336 21 6 C 1S 1.10554 22 1PX 1.06684 23 1PY 0.98727 24 1PZ 1.06145 25 7 H 1S 0.82331 26 8 H 1S 0.85872 27 9 H 1S 0.83942 28 10 C 1S 1.12853 29 1PX 1.08291 30 1PY 1.17445 31 1PZ 1.15750 32 11 C 1S 1.13749 33 1PX 0.96666 34 1PY 1.06764 35 1PZ 0.91756 36 12 H 1S 0.85667 37 13 H 1S 0.84551 38 14 H 1S 0.85238 39 15 O 1S 1.88482 40 1PX 1.62247 41 1PY 1.50552 42 1PZ 1.62601 43 16 O 1S 1.87490 44 1PX 1.49497 45 1PY 1.62554 46 1PZ 1.63778 47 17 S 1S 1.88046 48 1PX 0.80202 49 1PY 0.82770 50 1PZ 0.81829 51 1D 0 0.07274 52 1D+1 0.05376 53 1D-1 0.04773 54 1D+2 0.09634 55 1D-2 0.20279 56 18 H 1S 0.85224 57 19 H 1S 0.82141 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055123 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259773 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795526 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142397 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069828 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221099 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.823311 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858723 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839415 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.543398 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089348 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856668 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 0.845514 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852382 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.638829 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.633191 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.801832 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852237 19 H 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 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 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 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.821408 Mulliken charges: 1 1 C -0.055123 2 C -0.259773 3 C 0.204474 4 C -0.142397 5 C -0.069828 6 C -0.221099 7 H 0.176689 8 H 0.141277 9 H 0.160585 10 C -0.543398 11 C -0.089348 12 H 0.143332 13 H 0.154486 14 H 0.147618 15 O -0.638829 16 O -0.633191 17 S 1.198168 18 H 0.147763 19 H 0.178592 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086155 2 C -0.099188 3 C 0.204474 4 C -0.142397 5 C 0.073504 6 C -0.066613 10 C -0.188117 11 C 0.206034 15 O -0.638829 16 O -0.633191 17 S 1.198168 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8211 Y= 0.5569 Z= -0.3808 Tot= 2.9007 N-N= 3.373101631727D+02 E-N=-6.031372719343D+02 KE=-3.430454678770D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168747 -0.903628 2 O -1.101669 -1.079885 3 O -1.080561 -0.893000 4 O -1.018448 -1.014059 5 O -0.992442 -1.003337 6 O -0.905686 -0.908854 7 O -0.848902 -0.859784 8 O -0.775898 -0.777238 9 O -0.747660 -0.660460 10 O -0.716781 -0.679353 11 O -0.636860 -0.621375 12 O -0.613535 -0.578991 13 O -0.593765 -0.609633 14 O -0.561376 -0.453636 15 O -0.544890 -0.420813 16 O -0.540168 -0.425697 17 O -0.531524 -0.525535 18 O -0.518631 -0.427109 19 O -0.513116 -0.530810 20 O -0.496815 -0.469501 21 O -0.481662 -0.445788 22 O -0.457804 -0.442652 23 O -0.443649 -0.332467 24 O -0.436217 -0.436628 25 O -0.427611 -0.277532 26 O -0.401419 -0.384051 27 O -0.380413 -0.366207 28 O -0.343884 -0.288694 29 O -0.312849 -0.335555 30 V -0.038835 -0.289064 31 V -0.013112 -0.177989 32 V 0.022832 -0.163621 33 V 0.030635 -0.238912 34 V 0.040724 -0.195671 35 V 0.088658 -0.205889 36 V 0.100910 -0.068869 37 V 0.138634 -0.214495 38 V 0.140105 -0.210256 39 V 0.156050 -0.225806 40 V 0.165481 -0.197078 41 V 0.179584 -0.216179 42 V 0.185505 -0.207827 43 V 0.189861 -0.214369 44 V 0.203145 -0.217398 45 V 0.205697 -0.238993 46 V 0.209845 -0.244483 47 V 0.210885 -0.255984 48 V 0.212357 -0.238418 49 V 0.219692 -0.221985 50 V 0.221222 -0.212582 51 V 0.222679 -0.224488 52 V 0.234447 -0.256051 53 V 0.279221 -0.063811 54 V 0.288624 -0.119634 55 V 0.294520 -0.095707 56 V 0.299857 -0.102750 57 V 0.331072 -0.035801 Total kinetic energy from orbitals=-3.430454678770D+01 1|1| IMPERIAL COLLEGE-CHWS-272|FTS|RPM6|ZDO|C8H8O2S1|ALS15|08-Feb-2018 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine pop=full gfprint||Title Card Required||0,1|C,-2.6392479641, -1.3415219973,-0.3382664683|C,-1.4551166418,-1.6058718528,0.2633521315 |C,-0.5570484636,-0.5352376762,0.6900689253|C,-0.9761609932,0.83883696 62,0.43287179|C,-2.2490983305,1.0546123216,-0.2460648579|C,-3.04854050 32,0.0218147894,-0.6038182893|H,1.0369865915,-1.8468880186,1.289298928 1|H,-3.3163363286,-2.1408366795,-0.6400935498|H,-1.1384237722,-2.62785 35961,0.4676476516|C,0.69172145,-0.826957322,1.1772969238|C,-0.1308571 402,1.8898403641,0.6761225047|H,-2.5354496675,2.0881124251,-0.44449488 33|H,-4.0059509477,0.1799446209,-1.0951293969|H,0.7056605502,1.8484160 396,1.3641688793|O,1.3291636119,1.3065325775,-0.6826084525|O,3.2726729 863,-0.3322812781,-0.1461679926|S,1.9655845875,0.0010910687,-0.6143619 969|H,-0.3274611112,2.8865653052,0.2986935108|H,1.2571540863,-0.142834 0575,1.8015076424||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0037278|RM SD=6.294e-009|RMSF=9.449e-006|Dipole=-1.1244273,0.1112453,-0.1601542|P G=C01 [X(C8H8O2S1)]||@ ABSOLUTISM, OBSOLETISM -- IF IT WORKS, IT'S OUT OF DATE -- STAFFORD BEER Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 11:47:22 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_guessts_tsberny_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.6392479641,-1.3415219973,-0.3382664683 C,0,-1.4551166418,-1.6058718528,0.2633521315 C,0,-0.5570484636,-0.5352376762,0.6900689253 C,0,-0.9761609932,0.8388369662,0.43287179 C,0,-2.2490983305,1.0546123216,-0.2460648579 C,0,-3.0485405032,0.0218147894,-0.6038182893 H,0,1.0369865915,-1.8468880186,1.2892989281 H,0,-3.3163363286,-2.1408366795,-0.6400935498 H,0,-1.1384237722,-2.6278535961,0.4676476516 C,0,0.69172145,-0.826957322,1.1772969238 C,0,-0.1308571402,1.8898403641,0.6761225047 H,0,-2.5354496675,2.0881124251,-0.4444948833 H,0,-4.0059509477,0.1799446209,-1.0951293969 H,0,0.7056605502,1.8484160396,1.3641688793 O,0,1.3291636119,1.3065325775,-0.6826084525 O,0,3.2726729863,-0.3322812781,-0.1461679926 S,0,1.9655845875,0.0010910687,-0.6143619969 H,0,-0.3274611112,2.8865653052,0.2986935108 H,0,1.2571540863,-0.1428340575,1.8015076424 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3542 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0902 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4611 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0893 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4594 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3718 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4587 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3705 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3542 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0877 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0826 calculate D2E/DX2 analytically ! ! R14 R(10,17) 2.3491 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.0851 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0839 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0838 calculate D2E/DX2 analytically ! ! R18 R(14,15) 2.2072 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4539 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4279 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8244 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5299 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6457 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6104 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3782 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0016 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5111 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4917 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.6161 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.1576 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.9052 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4905 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6893 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.9983 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3093 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1831 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.9389 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8779 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.83 calculate D2E/DX2 analytically ! ! A20 A(3,10,17) 98.4987 calculate D2E/DX2 analytically ! ! A21 A(3,10,19) 122.9974 calculate D2E/DX2 analytically ! ! A22 A(7,10,17) 103.7715 calculate D2E/DX2 analytically ! ! A23 A(7,10,19) 111.6099 calculate D2E/DX2 analytically ! ! A24 A(17,10,19) 86.212 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 124.0113 calculate D2E/DX2 analytically ! ! A26 A(4,11,18) 122.1118 calculate D2E/DX2 analytically ! ! A27 A(14,11,18) 113.3416 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 68.8231 calculate D2E/DX2 analytically ! ! A29 A(14,15,17) 107.4913 calculate D2E/DX2 analytically ! ! A30 A(10,17,15) 96.5995 calculate D2E/DX2 analytically ! ! A31 A(10,17,16) 99.4402 calculate D2E/DX2 analytically ! ! A32 A(15,17,16) 128.7354 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.1534 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.9827 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -178.8943 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.0649 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.2818 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.6053 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.764 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.3488 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.5725 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -173.5996 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.4508 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 7.5221 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.8085 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -173.1753 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 172.1354 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -0.2315 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -1.9194 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,17) 110.1701 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,19) -158.8339 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -174.6556 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,17) -62.5662 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,19) 28.4299 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 1.6903 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -178.9444 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 174.09 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -6.5446 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -22.5667 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,18) 166.3903 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,14) 165.2442 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -5.7988 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.1653 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 178.9521 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.4966 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.386 calculate D2E/DX2 analytically ! ! D35 D(3,10,17,15) 50.6413 calculate D2E/DX2 analytically ! ! D36 D(3,10,17,16) -178.2277 calculate D2E/DX2 analytically ! ! D37 D(7,10,17,15) 176.4912 calculate D2E/DX2 analytically ! ! D38 D(7,10,17,16) -52.3778 calculate D2E/DX2 analytically ! ! D39 D(19,10,17,15) -72.1758 calculate D2E/DX2 analytically ! ! D40 D(19,10,17,16) 58.9552 calculate D2E/DX2 analytically ! ! D41 D(4,11,14,15) 91.7376 calculate D2E/DX2 analytically ! ! D42 D(18,11,14,15) -96.5203 calculate D2E/DX2 analytically ! ! D43 D(11,14,15,17) -125.031 calculate D2E/DX2 analytically ! ! D44 D(14,15,17,10) 31.4283 calculate D2E/DX2 analytically ! ! D45 D(14,15,17,16) -76.2983 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.639248 -1.341522 -0.338266 2 6 0 -1.455117 -1.605872 0.263352 3 6 0 -0.557048 -0.535238 0.690069 4 6 0 -0.976161 0.838837 0.432872 5 6 0 -2.249098 1.054612 -0.246065 6 6 0 -3.048541 0.021815 -0.603818 7 1 0 1.036987 -1.846888 1.289299 8 1 0 -3.316336 -2.140837 -0.640094 9 1 0 -1.138424 -2.627854 0.467648 10 6 0 0.691721 -0.826957 1.177297 11 6 0 -0.130857 1.889840 0.676123 12 1 0 -2.535450 2.088112 -0.444495 13 1 0 -4.005951 0.179945 -1.095129 14 1 0 0.705661 1.848416 1.364169 15 8 0 1.329164 1.306533 -0.682608 16 8 0 3.272673 -0.332281 -0.146168 17 16 0 1.965585 0.001091 -0.614362 18 1 0 -0.327461 2.886565 0.298694 19 1 0 1.257154 -0.142834 1.801508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354250 0.000000 3 C 2.458276 1.461120 0.000000 4 C 2.848592 2.496945 1.459413 0.000000 5 C 2.429440 2.822780 2.503398 1.458727 0.000000 6 C 1.448007 2.437283 2.862164 2.457032 1.354166 7 H 4.052044 2.705778 2.149523 3.464008 4.644825 8 H 1.090162 2.136946 3.458461 3.937782 3.391924 9 H 2.134624 1.089256 2.183234 3.470660 3.911974 10 C 3.695547 2.459861 1.371830 2.472018 3.770237 11 C 4.214583 3.760857 2.462283 1.370517 2.456620 12 H 3.432849 3.913271 3.476100 2.182165 1.090639 13 H 2.180729 3.397259 3.948841 3.456668 2.138337 14 H 4.925688 4.220528 2.780405 2.171425 3.457395 15 O 4.783206 4.138739 2.972231 2.603374 3.613584 16 O 6.000523 4.913424 3.925207 4.445154 5.694156 17 S 4.804511 3.879937 2.890133 3.233015 4.359943 18 H 4.860741 4.631938 3.451756 2.152210 2.710259 19 H 4.604067 3.444244 2.163471 2.797238 4.233230 6 7 8 9 10 6 C 0.000000 7 H 4.875190 0.000000 8 H 2.179471 4.770784 0.000000 9 H 3.437634 2.453045 2.491501 0.000000 10 C 4.228752 1.082595 4.592789 2.663881 0.000000 11 C 3.693324 3.962699 5.303401 4.633380 2.882499 12 H 2.135002 5.590400 4.304887 5.002402 4.641387 13 H 1.087670 5.935046 2.463463 4.306822 5.314687 14 H 4.615568 3.710883 6.008965 4.923554 2.681928 15 O 4.563004 3.730663 5.785052 4.784503 2.901269 16 O 6.347643 3.058250 6.850539 5.010409 2.942376 17 S 5.014179 2.810915 5.699755 4.209152 2.349135 18 H 4.052850 5.024798 5.923636 5.576291 3.949801 19 H 4.934745 1.792939 5.556100 3.700446 1.085070 11 12 13 14 15 11 C 0.000000 12 H 2.660293 0.000000 13 H 4.591016 2.495356 0.000000 14 H 1.083921 3.719343 5.570568 0.000000 15 O 2.077994 3.950038 5.468347 2.207191 0.000000 16 O 4.147048 6.299333 7.358075 3.691356 2.598212 17 S 3.102868 4.964254 5.993527 2.985733 1.453914 18 H 1.083774 2.462736 4.774916 1.811169 2.490755 19 H 2.706443 4.940192 6.016225 2.111987 2.876922 16 17 18 19 16 O 0.000000 17 S 1.427874 0.000000 18 H 4.849726 3.797063 0.000000 19 H 2.809208 2.521709 3.734530 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 -2.718753 -1.139635 -0.451132 2 6 0 -1.565589 -1.555298 0.124566 3 6 0 -0.584634 -0.606397 0.646280 4 6 0 -0.885514 0.815507 0.513819 5 6 0 -2.130622 1.197352 -0.143285 6 6 0 -3.010680 0.271539 -0.592878 7 1 0 0.889559 -2.095591 1.125350 8 1 0 -3.457832 -1.849015 -0.823952 9 1 0 -1.336951 -2.614438 0.236036 10 6 0 0.631554 -1.044375 1.105605 11 6 0 0.042663 1.765820 0.851030 12 1 0 -2.328108 2.264852 -0.247866 13 1 0 -3.947658 0.552871 -1.068221 14 1 0 0.867375 1.592790 1.532789 15 8 0 1.459495 1.186446 -0.554307 16 8 0 3.255104 -0.651107 -0.167149 17 16 0 1.984132 -0.168609 -0.603781 18 1 0 -0.067059 2.805364 0.564890 19 1 0 1.247222 -0.468888 1.789086 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113307 0.6907886 0.5918903 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.137699474481 -2.153597448074 -0.852515444401 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -2.958533662550 -2.939086776130 0.235395408889 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 -1.104797364758 -1.145924018840 1.221292276827 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 -1.673379322501 1.541085702292 0.970978026404 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -4.026291185517 2.262668048841 -0.270768508310 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -5.689360207353 0.513135211940 -1.120376518339 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 1.681022144056 -3.960093703654 2.126603685609 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -6.534354904795 -3.494132164616 -1.557043779495 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -2.526472073756 -4.940571013368 0.446043243278 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 1.193464781019 -1.973583398068 2.089290824618 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 0.080621085925 3.336916589447 1.608212807087 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 -4.399487041661 4.279950200752 -0.468399201285 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 -7.459991813636 1.044773968216 -2.018645951984 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 1.639101566070 3.009936721376 2.896551101132 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 2.758045106820 2.242058540005 -1.047489174190 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 O16 Shell 16 SP 6 bf 43 - 46 6.151255029197 -1.230414465627 -0.315865348718 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 S17 Shell 17 SPD 6 bf 47 - 55 3.749465522324 -0.318624999505 -1.140980910974 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 H18 Shell 18 S 6 bf 56 - 56 -0.126722959986 5.301369801901 1.067486696139 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 H19 Shell 19 S 6 bf 57 - 57 2.356907739687 -0.886069881997 3.380881728804 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 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 337.3101631727 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:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_guessts_tsberny_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.372777757161E-02 A.U. after 2 cycles NFock= 1 Conv=0.90D-09 -V/T= 0.9999 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=3.22D-01 Max=4.70D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.14D-02 Max=7.46D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.85D-02 Max=2.65D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.45D-03 Max=6.22D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.60D-03 Max=1.94D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.97D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.57D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.50D-05 Max=4.43D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 59 RMS=1.14D-05 Max=1.01D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.59D-06 Max=2.20D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=5.79D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.03D-07 Max=7.17D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.87D-08 Max=1.55D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.87D-09 Max=3.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 108.13 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 -- -1.16875 -1.10167 -1.08056 -1.01845 -0.99244 Alpha occ. eigenvalues -- -0.90569 -0.84890 -0.77590 -0.74766 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61354 -0.59377 -0.56138 -0.54489 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51863 -0.51312 -0.49682 Alpha occ. eigenvalues -- -0.48166 -0.45780 -0.44365 -0.43622 -0.42761 Alpha occ. eigenvalues -- -0.40142 -0.38041 -0.34388 -0.31285 Alpha virt. eigenvalues -- -0.03884 -0.01311 0.02283 0.03063 0.04072 Alpha virt. eigenvalues -- 0.08866 0.10091 0.13863 0.14011 0.15605 Alpha virt. eigenvalues -- 0.16548 0.17958 0.18550 0.18986 0.20314 Alpha virt. eigenvalues -- 0.20570 0.20985 0.21088 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22122 0.22268 0.23445 0.27922 0.28862 Alpha virt. eigenvalues -- 0.29452 0.29986 0.33107 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16875 -1.10167 -1.08056 -1.01845 -0.99244 1 1 C 1S 0.00815 0.29051 -0.16775 0.37550 -0.14897 2 1PX 0.00531 0.08269 -0.03729 0.01592 -0.09563 3 1PY 0.00230 0.06406 -0.03368 0.06208 0.10132 4 1PZ 0.00229 0.04144 -0.01938 0.00850 -0.04709 5 2 C 1S 0.02043 0.31362 -0.15216 0.15294 -0.36897 6 1PX 0.01010 -0.00937 0.02579 -0.16209 -0.04613 7 1PY 0.00877 0.11235 -0.04606 0.01498 -0.01341 8 1PZ 0.00328 -0.00477 0.01081 -0.07969 -0.02223 9 3 C 1S 0.06746 0.38696 -0.10588 -0.27102 -0.31975 10 1PX 0.02934 -0.04243 0.05031 -0.15111 -0.04394 11 1PY 0.00787 0.04432 0.00589 -0.07186 0.19089 12 1PZ -0.00164 -0.03435 0.01763 -0.06425 -0.00615 13 4 C 1S 0.04700 0.38665 -0.09368 -0.29620 0.27752 14 1PX 0.02074 -0.01406 0.05366 -0.17128 -0.05057 15 1PY -0.01160 -0.05884 0.02782 -0.02848 0.20611 16 1PZ 0.00198 -0.02348 0.01596 -0.07350 -0.03550 17 5 C 1S 0.01234 0.31340 -0.14623 0.12578 0.39191 18 1PX 0.00714 0.03504 0.00818 -0.14048 0.02511 19 1PY -0.00487 -0.10199 0.05330 -0.09072 0.00509 20 1PZ 0.00258 0.01686 0.00183 -0.06992 0.01300 21 6 C 1S 0.00691 0.28458 -0.16325 0.35601 0.19447 22 1PX 0.00475 0.10055 -0.04683 0.03778 0.05232 23 1PY -0.00079 -0.01983 0.01451 -0.06049 0.13278 24 1PZ 0.00206 0.05063 -0.02431 0.01931 0.02719 25 7 H 1S 0.03372 0.05444 -0.01881 -0.10072 -0.13832 26 8 H 1S 0.00148 0.08379 -0.05249 0.14490 -0.06087 27 9 H 1S 0.00777 0.09563 -0.04686 0.04016 -0.16974 28 10 C 1S 0.09245 0.17711 -0.02933 -0.29960 -0.30791 29 1PX 0.01509 -0.09346 0.01910 0.07322 0.10420 30 1PY 0.02789 0.04496 0.00930 -0.06395 0.01431 31 1PZ -0.02720 -0.03525 0.00457 0.01837 0.03989 32 11 C 1S 0.03901 0.20245 0.00423 -0.35191 0.29788 33 1PX 0.00704 -0.05693 0.03665 0.04904 -0.08988 34 1PY -0.02374 -0.08027 0.00042 0.08845 -0.01656 35 1PZ -0.00395 -0.02786 -0.00589 0.00473 -0.03658 36 12 H 1S 0.00348 0.09746 -0.04397 0.02716 0.18068 37 13 H 1S 0.00115 0.08090 -0.05033 0.13530 0.07824 38 14 H 1S 0.03050 0.07828 0.01719 -0.15473 0.09023 39 15 O 1S 0.40303 0.17207 0.59212 0.15125 0.03334 40 1PX 0.10523 -0.01914 0.04835 0.06489 -0.01662 41 1PY -0.21448 -0.04572 -0.17581 -0.05212 0.01444 42 1PZ 0.01638 0.01602 -0.00720 -0.04660 0.01548 43 16 O 1S 0.47651 -0.24385 -0.49713 -0.03431 0.04951 44 1PX -0.23621 0.07407 0.13660 0.01027 -0.00386 45 1PY 0.11706 -0.02566 -0.02514 0.01212 0.00986 46 1PZ -0.06839 0.03243 0.05109 -0.00948 -0.00913 47 17 S 1S 0.62414 -0.03482 0.04117 0.03667 -0.00783 48 1PX 0.15320 -0.15546 -0.28722 0.00751 0.03908 49 1PY 0.12475 0.09527 0.32015 0.08969 0.01914 50 1PZ 0.11731 -0.01007 -0.05784 -0.04704 -0.01497 51 1D 0 -0.05503 0.00332 -0.01129 -0.01131 -0.00327 52 1D+1 0.02969 -0.01633 -0.02718 0.00321 0.00484 53 1D-1 -0.01117 0.00664 0.01360 0.00005 0.00207 54 1D+2 0.00545 -0.02477 -0.07264 -0.01773 0.00298 55 1D-2 -0.07478 0.00616 -0.00819 -0.01074 -0.00620 56 18 H 1S 0.00919 0.06773 0.00092 -0.12342 0.14050 57 19 H 1S 0.05519 0.06381 -0.00560 -0.13608 -0.09487 6 7 8 9 10 O O O O O Eigenvalues -- -0.90569 -0.84890 -0.77590 -0.74766 -0.71678 1 1 C 1S 0.30812 0.26578 0.10555 0.14543 -0.19173 2 1PX 0.08560 -0.18385 -0.14762 -0.00138 0.05209 3 1PY -0.16066 0.08739 0.17031 -0.11656 0.12762 4 1PZ 0.04254 -0.09417 -0.07206 -0.00370 0.02522 5 2 C 1S 0.26835 -0.20910 -0.29713 -0.04876 0.12727 6 1PX -0.17805 -0.11899 -0.02558 -0.16424 0.19336 7 1PY -0.03351 -0.05229 0.20081 -0.04610 0.03843 8 1PZ -0.08745 -0.06515 -0.00810 -0.09061 0.09386 9 3 C 1S -0.15303 -0.16659 0.20035 -0.16254 0.13014 10 1PX -0.14892 0.23833 -0.02318 0.05168 -0.10683 11 1PY 0.04243 -0.03090 0.31803 0.09747 -0.10791 12 1PZ -0.06096 0.10570 0.00153 0.00069 -0.07646 13 4 C 1S 0.10527 -0.20149 0.22708 0.13995 -0.15580 14 1PX 0.14441 0.18323 0.10342 -0.08945 0.12489 15 1PY 0.13546 0.11256 -0.28265 0.08282 -0.06001 16 1PZ 0.06293 0.08343 0.06116 -0.03757 0.06831 17 5 C 1S -0.29638 -0.17202 -0.28257 0.08106 -0.10916 18 1PX 0.14326 -0.15731 0.06826 0.15540 -0.19425 19 1PY 0.05005 -0.02311 -0.18798 0.05882 -0.06537 20 1PZ 0.07051 -0.08483 0.03763 0.08283 -0.10093 21 6 C 1S -0.25345 0.30962 0.09796 -0.16778 0.18870 22 1PX -0.03505 -0.12680 -0.06211 0.05789 -0.07495 23 1PY -0.20857 -0.13702 -0.22853 -0.06911 0.10492 24 1PZ -0.01927 -0.06665 -0.03098 0.02955 -0.03903 25 7 H 1S -0.14471 0.15785 -0.17707 0.06743 -0.15040 26 8 H 1S 0.15550 0.17758 0.05641 0.11269 -0.16628 27 9 H 1S 0.11189 -0.08051 -0.25494 -0.02155 0.06551 28 10 C 1S -0.32732 0.32714 -0.16772 0.10094 -0.24092 29 1PX 0.03947 0.09167 -0.07838 0.16432 -0.11442 30 1PY 0.00042 0.01057 0.15468 0.00909 0.03072 31 1PZ 0.01142 0.05288 -0.03179 0.01548 -0.11700 32 11 C 1S 0.37820 0.26307 -0.15398 -0.11656 0.20957 33 1PX -0.01658 0.09875 -0.03085 -0.14312 0.11433 34 1PY 0.00053 0.04045 -0.18316 -0.06423 0.09306 35 1PZ -0.00078 0.05375 0.00328 -0.01977 0.09779 36 12 H 1S -0.12271 -0.06710 -0.24896 0.04949 -0.06184 37 13 H 1S -0.12193 0.19836 0.04970 -0.12430 0.15275 38 14 H 1S 0.16101 0.18876 -0.07482 -0.11674 0.17103 39 15 O 1S 0.05045 -0.04619 -0.03654 -0.41140 -0.30354 40 1PX -0.03119 -0.04677 0.00919 0.08621 0.05601 41 1PY 0.03595 0.02004 -0.03578 -0.24653 -0.16214 42 1PZ 0.03218 0.06662 -0.02036 -0.03953 0.01665 43 16 O 1S 0.06758 -0.04546 0.00994 -0.41210 -0.29648 44 1PX 0.00663 -0.01565 0.00525 -0.19168 -0.15649 45 1PY 0.00847 -0.01254 0.00730 0.05157 0.06850 46 1PZ -0.00957 0.02528 -0.01153 -0.04642 -0.07757 47 17 S 1S -0.03708 0.01421 0.00782 0.41389 0.31704 48 1PX 0.04396 -0.04527 0.00502 -0.07477 -0.00701 49 1PY 0.01867 -0.04690 0.01637 -0.03757 -0.00534 50 1PZ -0.01789 0.06676 -0.02188 0.00015 -0.04349 51 1D 0 -0.00343 0.01118 -0.00360 0.00861 -0.00013 52 1D+1 0.00512 -0.00717 0.00103 -0.00661 -0.00163 53 1D-1 0.00400 0.00232 0.00041 -0.00336 0.00608 54 1D+2 0.00529 0.00477 0.00184 -0.00832 0.00242 55 1D-2 -0.00601 0.00886 -0.00420 0.00764 0.00220 56 18 H 1S 0.17364 0.12871 -0.17567 -0.08350 0.13065 57 19 H 1S -0.12883 0.21033 -0.07594 0.10793 -0.17717 11 12 13 14 15 O O O O O Eigenvalues -- -0.63686 -0.61354 -0.59377 -0.56138 -0.54489 1 1 C 1S -0.03271 -0.03113 -0.18268 -0.00428 -0.02841 2 1PX 0.27515 0.12698 0.10993 0.00973 -0.16913 3 1PY 0.18984 -0.27661 0.12771 -0.00350 -0.10029 4 1PZ 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1S 0.00000 0.84551 38 14 H 1S 0.00000 0.00000 0.85238 39 15 O 1S 0.00000 0.00000 0.00000 1.88482 40 1PX 0.00000 0.00000 0.00000 0.00000 1.62247 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 1.50552 42 1PZ 0.00000 1.62601 43 16 O 1S 0.00000 0.00000 1.87490 44 1PX 0.00000 0.00000 0.00000 1.49497 45 1PY 0.00000 0.00000 0.00000 0.00000 1.62554 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 1.63778 47 17 S 1S 0.00000 1.88046 48 1PX 0.00000 0.00000 0.80202 49 1PY 0.00000 0.00000 0.00000 0.82770 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.81829 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D 0 0.07274 52 1D+1 0.00000 0.05376 53 1D-1 0.00000 0.00000 0.04773 54 1D+2 0.00000 0.00000 0.00000 0.09634 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.20279 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.85224 57 19 H 1S 0.00000 0.82141 Gross orbital populations: 1 1 1 C 1S 1.10838 2 1PX 0.99900 3 1PY 1.00229 4 1PZ 0.94545 5 2 C 1S 1.11340 6 1PX 1.01335 7 1PY 1.07768 8 1PZ 1.05535 9 3 C 1S 1.08878 10 1PX 0.90551 11 1PY 0.92935 12 1PZ 0.87189 13 4 C 1S 1.08699 14 1PX 0.99501 15 1PY 0.97829 16 1PZ 1.08211 17 5 C 1S 1.10996 18 1PX 0.96136 19 1PY 1.05515 20 1PZ 0.94336 21 6 C 1S 1.10554 22 1PX 1.06684 23 1PY 0.98727 24 1PZ 1.06145 25 7 H 1S 0.82331 26 8 H 1S 0.85872 27 9 H 1S 0.83941 28 10 C 1S 1.12853 29 1PX 1.08291 30 1PY 1.17445 31 1PZ 1.15750 32 11 C 1S 1.13749 33 1PX 0.96666 34 1PY 1.06764 35 1PZ 0.91756 36 12 H 1S 0.85667 37 13 H 1S 0.84551 38 14 H 1S 0.85238 39 15 O 1S 1.88482 40 1PX 1.62247 41 1PY 1.50552 42 1PZ 1.62601 43 16 O 1S 1.87490 44 1PX 1.49497 45 1PY 1.62554 46 1PZ 1.63778 47 17 S 1S 1.88046 48 1PX 0.80202 49 1PY 0.82770 50 1PZ 0.81829 51 1D 0 0.07274 52 1D+1 0.05376 53 1D-1 0.04773 54 1D+2 0.09634 55 1D-2 0.20279 56 18 H 1S 0.85224 57 19 H 1S 0.82141 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055123 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259773 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795526 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142397 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069828 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221099 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.823311 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858723 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839415 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.543398 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089348 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856668 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 0.845514 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852382 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.638829 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.633191 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.801832 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852237 19 H 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 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 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 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.821408 Mulliken charges: 1 1 C -0.055123 2 C -0.259773 3 C 0.204474 4 C -0.142397 5 C -0.069828 6 C -0.221099 7 H 0.176689 8 H 0.141277 9 H 0.160585 10 C -0.543398 11 C -0.089348 12 H 0.143332 13 H 0.154486 14 H 0.147618 15 O -0.638829 16 O -0.633191 17 S 1.198168 18 H 0.147763 19 H 0.178592 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086155 2 C -0.099188 3 C 0.204474 4 C -0.142397 5 C 0.073504 6 C -0.066613 10 C -0.188117 11 C 0.206034 15 O -0.638829 16 O -0.633191 17 S 1.198168 APT charges: 1 1 C 0.118516 2 C -0.407754 3 C 0.488797 4 C -0.429801 5 C 0.039022 6 C -0.438841 7 H 0.227739 8 H 0.172905 9 H 0.183921 10 C -0.885541 11 C 0.038935 12 H 0.161272 13 H 0.200996 14 H 0.129444 15 O -0.536273 16 O -0.835808 17 S 1.399823 18 H 0.185780 19 H 0.186850 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.291421 2 C -0.223834 3 C 0.488797 4 C -0.429801 5 C 0.200294 6 C -0.237844 10 C -0.470953 11 C 0.354159 15 O -0.536273 16 O -0.835808 17 S 1.399823 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8211 Y= 0.5569 Z= -0.3808 Tot= 2.9007 N-N= 3.373101631727D+02 E-N=-6.031372719333D+02 KE=-3.430454678645D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168747 -0.903628 2 O -1.101669 -1.079885 3 O -1.080561 -0.893000 4 O -1.018448 -1.014059 5 O -0.992442 -1.003337 6 O -0.905686 -0.908854 7 O -0.848902 -0.859784 8 O -0.775898 -0.777238 9 O -0.747660 -0.660460 10 O -0.716781 -0.679353 11 O -0.636860 -0.621375 12 O -0.613535 -0.578991 13 O -0.593765 -0.609633 14 O -0.561376 -0.453636 15 O -0.544890 -0.420813 16 O -0.540168 -0.425697 17 O -0.531524 -0.525535 18 O -0.518631 -0.427109 19 O -0.513116 -0.530810 20 O -0.496815 -0.469501 21 O -0.481662 -0.445788 22 O -0.457804 -0.442652 23 O -0.443649 -0.332467 24 O -0.436217 -0.436628 25 O -0.427611 -0.277532 26 O -0.401419 -0.384051 27 O -0.380413 -0.366207 28 O -0.343884 -0.288694 29 O -0.312849 -0.335555 30 V -0.038835 -0.289064 31 V -0.013112 -0.177989 32 V 0.022832 -0.163621 33 V 0.030635 -0.238912 34 V 0.040724 -0.195671 35 V 0.088658 -0.205889 36 V 0.100910 -0.068869 37 V 0.138634 -0.214495 38 V 0.140105 -0.210256 39 V 0.156050 -0.225806 40 V 0.165481 -0.197078 41 V 0.179584 -0.216179 42 V 0.185505 -0.207827 43 V 0.189861 -0.214369 44 V 0.203145 -0.217398 45 V 0.205697 -0.238993 46 V 0.209845 -0.244483 47 V 0.210885 -0.255984 48 V 0.212357 -0.238418 49 V 0.219692 -0.221985 50 V 0.221222 -0.212582 51 V 0.222679 -0.224488 52 V 0.234447 -0.256051 53 V 0.279221 -0.063811 54 V 0.288624 -0.119634 55 V 0.294520 -0.095707 56 V 0.299857 -0.102750 57 V 0.331072 -0.035801 Total kinetic energy from orbitals=-3.430454678645D+01 Exact polarizability: 159.953 -11.128 117.263 17.476 0.064 47.180 Approx polarizability: 127.241 -14.936 106.590 18.833 -1.837 37.918 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 --- -351.0120 -1.6342 -0.9678 -0.1791 0.0790 0.4793 Low frequencies --- 1.7838 66.0944 95.9624 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2603188 37.4355091 41.2828250 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 -- -351.0120 66.0944 95.9624 Red. masses -- 7.2488 7.5096 5.8501 Frc consts -- 0.5262 0.0193 0.0317 IR Inten -- 33.3328 3.0352 0.9196 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 -0.11 0.05 0.03 -0.22 -0.02 0.22 2 6 0.02 0.02 0.02 -0.04 0.01 -0.14 -0.18 -0.04 0.12 3 6 0.00 0.02 -0.06 -0.01 -0.03 -0.12 -0.06 -0.05 -0.09 4 6 0.02 -0.06 -0.06 -0.01 -0.01 -0.03 -0.02 -0.04 -0.13 5 6 0.05 -0.01 0.01 -0.10 0.03 0.16 0.01 -0.03 -0.17 6 6 0.01 -0.01 0.02 -0.16 0.06 0.21 -0.11 -0.02 0.03 7 1 0.14 0.06 -0.26 -0.04 -0.07 -0.18 -0.06 -0.07 -0.18 8 1 0.00 0.00 0.03 -0.14 0.08 0.04 -0.34 -0.01 0.43 9 1 0.00 0.02 0.03 0.00 0.01 -0.29 -0.24 -0.04 0.21 10 6 0.20 0.08 -0.27 -0.02 -0.07 -0.13 -0.04 -0.07 -0.15 11 6 0.31 -0.10 -0.29 0.03 -0.04 -0.10 -0.04 -0.05 -0.03 12 1 0.05 -0.01 0.02 -0.12 0.04 0.27 0.11 -0.03 -0.33 13 1 0.00 0.03 0.05 -0.23 0.09 0.38 -0.11 0.00 0.04 14 1 -0.02 -0.04 0.14 0.12 -0.06 -0.21 -0.12 -0.07 0.06 15 8 -0.23 0.06 0.24 -0.04 -0.11 -0.24 0.18 0.11 0.17 16 8 -0.02 0.05 0.02 0.12 0.22 0.34 0.09 -0.04 -0.03 17 16 -0.12 -0.04 0.11 0.13 -0.06 0.00 0.13 0.10 0.00 18 1 0.39 -0.14 -0.47 0.01 -0.03 -0.07 -0.01 -0.05 -0.02 19 1 -0.04 -0.06 0.07 -0.03 -0.11 -0.08 -0.01 -0.09 -0.17 4 5 6 A A A Frequencies -- 107.7194 158.3027 218.2505 Red. masses -- 4.9992 13.1379 5.5471 Frc consts -- 0.0342 0.1940 0.1557 IR Inten -- 3.9509 6.9531 38.7511 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 0.04 0.05 -0.05 0.08 0.02 -0.01 0.06 2 6 -0.13 -0.02 0.16 0.07 -0.05 0.03 0.03 0.05 0.09 3 6 -0.03 -0.08 0.08 0.10 -0.04 -0.05 0.05 0.10 -0.06 4 6 0.06 -0.06 0.06 0.11 -0.03 -0.01 -0.09 0.09 0.07 5 6 0.17 0.01 -0.11 0.11 -0.04 -0.02 -0.06 0.03 -0.03 6 6 0.14 0.07 -0.16 0.09 -0.05 0.04 0.03 -0.02 -0.10 7 1 -0.07 -0.15 -0.02 0.16 -0.04 -0.20 0.17 0.13 -0.37 8 1 -0.11 0.09 0.08 0.00 -0.05 0.16 0.01 -0.05 0.16 9 1 -0.27 -0.04 0.32 0.07 -0.05 0.05 0.03 0.06 0.21 10 6 -0.03 -0.14 0.02 0.11 -0.04 -0.13 0.18 0.13 -0.32 11 6 0.07 -0.10 0.12 0.07 -0.03 0.05 -0.18 0.11 0.22 12 1 0.29 0.02 -0.22 0.12 -0.04 -0.06 -0.09 0.02 -0.07 13 1 0.24 0.12 -0.33 0.08 -0.04 0.04 0.08 -0.08 -0.25 14 1 0.06 -0.16 0.12 0.11 -0.06 0.00 -0.12 0.06 0.13 15 8 -0.16 -0.04 -0.10 0.12 0.22 -0.12 -0.04 -0.13 0.09 16 8 0.03 0.25 0.04 -0.47 -0.23 0.49 0.04 0.00 0.08 17 16 -0.03 0.01 -0.06 -0.11 0.14 -0.18 0.01 -0.13 -0.06 18 1 0.11 -0.09 0.17 0.04 -0.01 0.13 -0.22 0.13 0.33 19 1 0.06 -0.17 -0.05 0.17 -0.08 -0.15 0.15 0.08 -0.22 7 8 9 A A A Frequencies -- 239.2575 291.8300 303.9667 Red. masses -- 3.7015 10.5285 10.9191 Frc consts -- 0.1248 0.5283 0.5944 IR Inten -- 8.2552 42.1213 109.6313 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.15 0.03 -0.01 -0.06 -0.01 -0.02 -0.01 2 6 -0.12 0.00 0.18 0.00 0.00 -0.01 -0.04 -0.02 0.05 3 6 -0.09 0.00 0.13 -0.05 0.02 0.06 0.01 -0.03 -0.03 4 6 -0.08 -0.01 0.12 -0.01 0.02 -0.06 0.04 -0.01 0.02 5 6 -0.12 -0.01 0.19 -0.03 0.00 -0.01 -0.01 -0.03 0.07 6 6 0.03 -0.01 -0.12 -0.05 -0.02 0.06 0.04 -0.02 -0.04 7 1 0.00 0.00 -0.17 -0.11 0.08 0.44 -0.03 -0.15 -0.34 8 1 0.13 -0.01 -0.33 0.10 -0.02 -0.19 -0.02 -0.02 0.00 9 1 -0.22 0.00 0.38 0.04 0.00 -0.05 -0.10 -0.03 0.16 10 6 0.00 0.00 -0.08 -0.09 0.06 0.19 0.05 -0.12 -0.18 11 6 0.03 -0.02 -0.14 0.07 -0.05 -0.06 -0.05 0.07 -0.01 12 1 -0.24 -0.01 0.42 -0.07 0.00 0.03 -0.05 -0.03 0.16 13 1 0.10 0.00 -0.25 -0.12 -0.03 0.18 0.08 0.00 -0.11 14 1 0.06 0.05 -0.14 -0.05 -0.10 0.09 0.14 0.13 -0.24 15 8 0.05 0.03 -0.01 0.26 0.00 0.39 0.47 0.19 -0.20 16 8 0.02 -0.06 0.03 0.00 0.31 0.11 0.01 0.23 -0.09 17 16 0.08 0.04 -0.04 -0.08 -0.16 -0.30 -0.25 -0.13 0.20 18 1 0.06 -0.05 -0.28 0.23 -0.06 -0.18 -0.19 0.07 0.04 19 1 0.06 -0.04 -0.11 -0.02 0.23 -0.03 0.02 -0.30 0.02 10 11 12 A A A Frequencies -- 348.0134 419.6462 436.5382 Red. masses -- 2.7376 2.6533 2.5808 Frc consts -- 0.1954 0.2753 0.2898 IR Inten -- 15.5751 4.4411 8.3350 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.01 0.07 -0.09 -0.06 -0.08 -0.05 0.15 2 6 -0.03 -0.03 0.00 0.03 0.04 0.07 0.08 0.02 -0.13 3 6 -0.05 -0.01 -0.04 -0.06 0.15 0.03 -0.03 0.07 -0.01 4 6 -0.06 -0.02 -0.02 0.00 0.15 -0.06 -0.08 0.07 0.15 5 6 -0.04 0.01 0.00 -0.04 0.01 -0.08 -0.06 -0.01 0.05 6 6 -0.02 -0.01 -0.03 -0.03 -0.10 0.08 0.07 -0.05 -0.12 7 1 0.21 0.29 0.20 -0.34 -0.14 -0.22 -0.13 -0.04 -0.13 8 1 -0.04 0.00 0.00 0.20 -0.14 -0.22 -0.21 -0.07 0.48 9 1 -0.04 -0.03 0.03 0.12 0.06 0.14 0.23 0.04 -0.29 10 6 0.03 0.24 0.01 -0.11 -0.08 -0.06 -0.08 -0.03 0.02 11 6 0.10 -0.21 0.11 0.13 -0.01 0.09 0.09 -0.02 -0.03 12 1 -0.05 0.01 0.03 -0.13 -0.02 -0.16 -0.08 -0.02 -0.02 13 1 -0.01 -0.01 -0.05 -0.14 -0.16 0.24 0.24 -0.07 -0.47 14 1 0.06 -0.48 0.10 0.04 -0.28 0.13 0.11 -0.08 -0.06 15 8 0.05 0.04 -0.09 -0.01 0.00 -0.03 0.02 0.01 0.00 16 8 0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 17 16 0.00 -0.01 0.02 0.00 0.01 0.01 0.01 0.00 -0.01 18 1 0.29 -0.14 0.30 0.36 0.04 0.22 0.20 -0.02 -0.09 19 1 -0.14 0.46 0.00 0.06 -0.31 -0.04 -0.08 -0.15 0.11 13 14 15 A A A Frequencies -- 448.2311 489.3680 558.2097 Red. masses -- 2.8233 4.8016 6.7804 Frc consts -- 0.3342 0.6775 1.2448 IR Inten -- 7.5973 0.5146 1.3794 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 0.12 0.16 0.08 -0.25 -0.04 -0.13 2 6 0.02 0.02 -0.06 0.13 0.14 0.06 -0.12 0.33 -0.05 3 6 -0.09 -0.02 0.22 0.18 0.02 0.08 0.15 0.05 0.05 4 6 -0.10 -0.03 0.19 -0.15 -0.07 -0.10 0.16 0.02 0.06 5 6 0.07 -0.02 -0.14 -0.18 0.06 -0.07 0.03 -0.35 0.02 6 6 -0.07 0.02 0.08 -0.17 0.08 -0.11 -0.24 -0.08 -0.12 7 1 0.14 0.05 -0.26 -0.03 -0.20 -0.05 0.13 0.00 0.11 8 1 0.11 0.02 -0.24 0.18 0.03 0.17 -0.10 -0.22 -0.04 9 1 0.16 0.01 -0.39 0.03 0.11 0.03 -0.13 0.31 0.00 10 6 0.05 0.04 -0.07 0.14 -0.15 0.09 0.15 0.00 0.09 11 6 -0.03 -0.03 -0.02 -0.07 -0.20 -0.04 0.12 0.08 0.09 12 1 0.30 -0.01 -0.52 -0.11 0.08 0.03 0.01 -0.33 0.05 13 1 -0.08 0.03 0.12 -0.18 -0.08 -0.14 -0.18 0.17 -0.07 14 1 -0.07 0.08 0.05 -0.15 -0.41 0.00 0.14 0.10 0.08 15 8 0.04 0.02 -0.04 0.02 0.02 -0.01 0.00 0.01 -0.01 16 8 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 17 16 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 18 1 0.05 -0.09 -0.29 0.11 -0.16 0.07 0.07 0.09 0.12 19 1 0.05 -0.02 -0.01 0.28 -0.36 0.13 0.15 -0.01 0.10 16 17 18 A A A Frequencies -- 707.4649 712.6468 747.4526 Red. masses -- 1.4101 1.7442 1.1259 Frc consts -- 0.4158 0.5219 0.3706 IR Inten -- 21.4026 0.6276 7.5535 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 -0.03 0.00 0.05 0.00 0.00 0.01 2 6 0.01 0.00 -0.03 0.00 -0.01 0.00 0.00 0.01 0.01 3 6 -0.04 -0.01 0.09 -0.07 -0.01 0.17 0.03 0.00 -0.05 4 6 0.05 -0.01 -0.11 0.07 0.00 -0.14 -0.02 0.01 0.05 5 6 0.01 0.00 0.01 -0.02 0.00 0.03 -0.01 0.00 0.01 6 6 0.03 0.00 -0.04 0.01 0.00 -0.03 -0.01 0.00 0.01 7 1 0.05 0.02 -0.14 -0.10 -0.02 0.15 -0.28 -0.09 0.62 8 1 -0.09 0.01 0.14 0.05 0.01 -0.12 0.05 0.00 -0.09 9 1 0.05 -0.01 -0.12 0.23 -0.01 -0.49 0.04 0.01 -0.08 10 6 0.01 0.01 -0.01 0.02 0.01 -0.05 0.00 -0.04 -0.04 11 6 -0.03 0.02 0.07 0.01 0.01 -0.02 0.00 0.00 0.01 12 1 -0.17 0.00 0.37 -0.04 0.00 0.09 0.05 0.00 -0.10 13 1 -0.03 0.01 0.08 0.10 0.00 -0.21 0.05 -0.01 -0.10 14 1 -0.41 0.08 0.52 0.20 -0.09 -0.27 -0.13 0.04 0.18 15 8 0.01 0.00 -0.03 -0.01 -0.01 0.02 0.00 0.01 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 18 1 0.31 -0.08 -0.43 -0.23 0.11 0.45 0.15 -0.05 -0.24 19 1 0.01 -0.03 0.01 0.23 0.07 -0.29 0.29 0.19 -0.47 19 20 21 A A A Frequencies -- 813.7907 822.3714 855.4858 Red. masses -- 1.2856 5.2273 2.8854 Frc consts -- 0.5016 2.0829 1.2442 IR Inten -- 51.7437 5.4011 28.3495 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.03 -0.21 -0.22 -0.12 0.04 0.04 0.02 2 6 -0.04 0.01 0.05 -0.09 0.19 -0.07 0.06 0.14 0.04 3 6 0.03 0.00 -0.05 0.09 0.04 0.07 -0.07 0.11 -0.04 4 6 0.01 0.00 -0.05 -0.11 -0.02 -0.04 -0.01 -0.13 -0.02 5 6 -0.03 0.02 0.06 0.03 0.22 -0.01 0.11 -0.10 0.05 6 6 0.00 -0.01 0.07 0.29 -0.09 0.12 0.05 -0.01 0.02 7 1 0.11 0.01 -0.15 -0.04 -0.06 0.08 -0.56 -0.04 0.05 8 1 0.21 0.00 -0.47 -0.33 -0.12 0.01 0.12 -0.05 0.04 9 1 0.11 0.01 -0.21 0.00 0.21 0.10 0.17 0.16 0.04 10 6 0.01 -0.01 0.03 0.14 -0.01 0.06 -0.11 0.09 -0.04 11 6 -0.02 0.01 0.01 -0.11 -0.10 -0.07 -0.07 -0.12 -0.01 12 1 0.14 0.02 -0.29 -0.14 0.17 0.01 0.18 -0.08 0.14 13 1 0.30 0.00 -0.53 0.19 0.03 0.31 0.08 0.11 0.05 14 1 -0.15 -0.02 0.17 -0.09 -0.25 -0.12 -0.13 0.14 0.11 15 8 0.00 0.01 -0.01 0.00 0.00 0.01 -0.03 0.12 -0.02 16 8 0.01 0.00 0.00 0.00 0.00 0.00 0.07 -0.04 0.02 17 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.03 18 1 0.09 -0.01 -0.08 -0.08 -0.06 0.07 -0.50 -0.13 0.03 19 1 -0.15 -0.08 0.24 0.34 -0.16 -0.01 -0.10 -0.18 0.15 22 23 24 A A A Frequencies -- 893.4672 897.8523 945.4798 Red. masses -- 4.4155 1.6061 1.5384 Frc consts -- 2.0768 0.7628 0.8103 IR Inten -- 84.0658 16.9074 6.3062 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.00 0.03 0.00 -0.07 0.03 0.02 -0.01 2 6 -0.06 -0.12 0.03 0.04 -0.04 -0.11 0.02 0.10 0.03 3 6 0.02 -0.05 0.00 -0.04 -0.01 0.08 -0.03 -0.02 0.02 4 6 -0.04 0.06 0.06 0.03 0.00 -0.06 -0.02 0.00 -0.01 5 6 -0.06 0.09 -0.07 -0.04 0.00 0.07 0.03 -0.04 0.05 6 6 -0.01 0.00 -0.07 -0.04 0.00 0.06 0.04 -0.02 0.00 7 1 0.03 -0.09 0.35 -0.10 -0.02 0.02 0.42 0.05 0.18 8 1 -0.08 0.06 -0.08 -0.20 0.03 0.33 0.02 -0.06 0.18 9 1 0.03 -0.13 -0.34 -0.31 -0.04 0.53 0.08 0.09 -0.02 10 6 0.10 -0.07 0.04 0.02 0.01 0.00 -0.05 -0.11 -0.05 11 6 0.06 0.11 0.02 0.00 0.03 0.00 -0.06 0.04 -0.06 12 1 -0.25 0.07 0.10 0.22 0.00 -0.42 0.10 -0.04 -0.12 13 1 -0.21 -0.10 0.26 0.16 0.01 -0.32 0.01 0.03 0.11 14 1 -0.05 0.10 0.16 -0.08 -0.04 0.08 -0.17 -0.38 0.02 15 8 -0.10 0.29 -0.03 -0.02 0.05 -0.01 -0.01 0.02 0.00 16 8 0.19 -0.09 0.06 0.04 -0.02 0.01 0.01 -0.01 0.00 17 16 -0.01 -0.09 -0.05 0.00 -0.02 -0.01 0.00 -0.01 0.00 18 1 -0.06 0.17 0.29 0.03 0.06 0.10 0.23 0.12 0.20 19 1 -0.14 -0.12 0.31 0.15 -0.07 -0.06 -0.46 0.40 -0.05 25 26 27 A A A Frequencies -- 955.6250 962.5812 985.6931 Red. masses -- 1.5445 1.5123 1.6817 Frc consts -- 0.8310 0.8256 0.9627 IR Inten -- 3.0073 1.4745 3.7734 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 -0.03 0.02 0.07 0.07 0.00 -0.14 2 6 0.04 0.08 -0.03 0.03 -0.02 -0.07 -0.05 -0.01 0.09 3 6 -0.03 -0.01 0.03 0.00 0.00 0.01 0.01 0.00 -0.02 4 6 0.03 -0.01 -0.01 -0.03 0.01 0.04 -0.01 0.00 0.02 5 6 -0.03 0.08 -0.07 0.09 -0.04 -0.10 0.04 -0.01 -0.07 6 6 -0.03 -0.02 0.05 -0.02 0.00 0.07 -0.06 0.00 0.12 7 1 0.30 0.03 0.12 -0.04 -0.01 0.00 -0.06 -0.01 0.02 8 1 0.10 -0.11 -0.01 0.15 0.04 -0.34 -0.30 0.01 0.57 9 1 -0.04 0.08 0.23 -0.20 -0.02 0.32 0.18 -0.01 -0.38 10 6 -0.02 -0.08 -0.03 0.00 0.01 0.00 0.01 0.01 0.00 11 6 0.06 -0.06 0.07 -0.04 0.04 -0.05 -0.01 0.01 -0.01 12 1 -0.21 0.06 0.16 -0.23 -0.03 0.55 -0.13 -0.01 0.28 13 1 0.10 -0.15 -0.28 0.18 0.08 -0.28 0.23 0.02 -0.43 14 1 0.21 0.45 -0.03 -0.08 -0.31 -0.06 -0.01 -0.05 -0.02 15 8 -0.01 0.02 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 16 8 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 17 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 -0.34 -0.14 -0.21 0.20 0.10 0.17 0.04 0.01 0.01 19 1 -0.26 0.27 -0.07 0.07 -0.01 -0.05 -0.01 -0.05 0.07 28 29 30 A A A Frequencies -- 1040.5660 1058.0214 1106.3741 Red. masses -- 1.3832 1.2668 1.7929 Frc consts -- 0.8824 0.8355 1.2930 IR Inten -- 122.6052 19.7978 4.0106 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.04 0.16 0.02 2 6 0.01 -0.01 -0.02 0.00 0.00 0.00 -0.03 0.06 -0.01 3 6 -0.02 0.00 0.04 0.00 0.00 -0.01 -0.01 -0.04 -0.01 4 6 0.00 0.00 0.00 -0.01 0.00 0.04 -0.02 0.03 -0.01 5 6 -0.01 0.01 -0.01 -0.01 0.02 -0.01 -0.01 -0.06 0.00 6 6 0.00 -0.01 0.00 -0.01 0.00 0.00 0.10 -0.13 0.05 7 1 -0.31 -0.08 0.54 0.11 0.02 -0.13 -0.05 0.00 -0.05 8 1 -0.01 0.02 -0.03 0.00 -0.01 0.00 -0.07 0.29 -0.03 9 1 -0.07 -0.02 0.07 0.01 0.00 0.01 -0.53 -0.07 -0.28 10 6 0.08 0.01 -0.09 -0.02 -0.01 0.03 0.00 0.02 0.01 11 6 0.01 0.02 -0.01 0.08 -0.01 -0.09 0.01 -0.01 0.01 12 1 -0.04 0.01 0.01 -0.03 0.01 0.02 -0.49 -0.18 -0.27 13 1 -0.01 -0.02 0.00 -0.01 -0.04 -0.02 0.04 -0.34 0.02 14 1 -0.07 0.02 0.10 -0.43 0.16 0.56 0.02 0.05 0.01 15 8 0.03 -0.05 -0.01 0.02 -0.03 -0.02 0.00 0.00 0.00 16 8 -0.07 0.03 -0.02 -0.04 0.02 -0.01 -0.01 0.00 0.00 17 16 0.03 0.02 0.00 0.01 0.00 0.01 0.00 0.00 0.00 18 1 -0.06 0.04 0.11 -0.38 0.10 0.47 -0.05 -0.02 -0.02 19 1 -0.43 -0.20 0.55 0.11 0.06 -0.15 0.06 -0.02 -0.02 31 32 33 A A A Frequencies -- 1166.9187 1178.5574 1194.4478 Red. masses -- 1.3699 11.5684 1.0587 Frc consts -- 1.0991 9.4673 0.8900 IR Inten -- 11.9661 266.6740 1.8169 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.01 -0.07 0.00 0.00 -0.01 0.00 -0.02 0.00 -0.01 3 6 0.02 0.08 0.02 0.01 0.02 0.01 0.01 0.04 0.01 4 6 -0.05 0.06 -0.04 0.00 0.04 0.01 0.03 -0.03 0.01 5 6 0.01 -0.07 0.01 0.00 -0.04 0.00 -0.01 -0.01 -0.01 6 6 0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 7 1 0.18 0.01 0.07 0.03 0.01 0.25 0.02 0.01 0.00 8 1 -0.34 0.45 -0.17 -0.13 0.19 -0.07 -0.36 0.48 -0.18 9 1 0.29 0.02 0.15 0.11 0.02 0.06 0.24 0.08 0.12 10 6 0.01 -0.05 0.00 0.01 0.00 -0.04 0.00 -0.01 0.00 11 6 0.00 -0.05 0.01 0.04 -0.05 -0.06 -0.01 0.00 0.00 12 1 -0.28 -0.13 -0.15 -0.18 -0.07 -0.10 0.27 0.05 0.14 13 1 0.13 0.53 0.07 0.05 0.21 0.02 -0.14 -0.63 -0.08 14 1 0.02 0.05 -0.01 -0.19 0.09 0.24 0.00 -0.04 -0.01 15 8 0.00 0.01 0.00 0.11 -0.30 -0.01 0.00 0.00 0.00 16 8 -0.02 0.01 -0.01 0.47 -0.18 0.16 0.00 0.00 0.00 17 16 0.01 -0.01 0.00 -0.29 0.24 -0.07 0.00 0.00 0.00 18 1 -0.16 -0.07 -0.08 -0.18 -0.02 0.14 0.03 0.01 0.01 19 1 -0.04 0.05 -0.01 -0.11 -0.12 0.20 -0.03 0.03 -0.01 34 35 36 A A A Frequencies -- 1271.4422 1301.9194 1322.6014 Red. masses -- 1.3234 1.1476 1.2031 Frc consts -- 1.2605 1.1461 1.2399 IR Inten -- 1.0034 27.1026 23.0168 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 0.00 0.04 0.00 0.02 0.02 0.01 2 6 -0.01 0.03 -0.01 -0.03 -0.02 -0.01 0.02 0.04 0.01 3 6 -0.04 -0.10 -0.03 -0.05 0.03 -0.02 -0.03 -0.06 -0.02 4 6 0.06 -0.07 0.04 -0.03 0.04 -0.02 -0.04 -0.03 -0.02 5 6 0.00 0.03 0.00 0.03 -0.03 0.02 -0.04 0.00 -0.02 6 6 -0.01 0.02 0.00 0.01 0.00 0.01 0.01 -0.06 0.01 7 1 -0.05 0.01 0.00 0.57 0.16 0.36 0.10 0.04 0.07 8 1 0.05 -0.05 0.03 0.13 -0.15 0.06 -0.08 0.14 -0.04 9 1 0.60 0.19 0.30 0.06 0.01 0.03 0.07 0.05 0.04 10 6 -0.01 0.03 0.00 -0.03 0.00 -0.01 -0.02 0.02 0.00 11 6 -0.01 0.03 -0.01 0.00 -0.01 0.01 -0.01 -0.01 -0.01 12 1 -0.57 -0.11 -0.29 0.12 0.00 0.06 0.21 0.05 0.11 13 1 -0.03 -0.08 -0.02 -0.02 -0.16 -0.01 0.08 0.23 0.04 14 1 -0.01 -0.08 -0.01 -0.01 -0.09 -0.01 0.12 0.61 -0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.10 0.04 0.03 -0.15 -0.04 -0.09 0.52 0.14 0.33 19 1 0.11 -0.13 0.01 0.33 -0.51 0.10 0.11 -0.16 0.02 37 38 39 A A A Frequencies -- 1359.6646 1382.1817 1448.0772 Red. masses -- 1.9044 1.9545 6.5212 Frc consts -- 2.0743 2.1999 8.0567 IR Inten -- 7.2110 14.5107 16.7869 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 -0.02 -0.01 0.14 -0.01 0.00 0.19 0.00 2 6 -0.08 -0.09 -0.04 -0.06 -0.01 -0.03 -0.18 -0.15 -0.09 3 6 0.04 0.09 0.03 -0.04 -0.09 -0.02 0.11 0.35 0.06 4 6 -0.08 0.06 -0.05 -0.07 0.07 -0.03 0.25 -0.28 0.12 5 6 0.10 -0.06 0.05 -0.05 -0.02 -0.03 -0.22 0.06 -0.12 6 6 0.03 0.07 0.01 0.04 -0.14 0.02 0.07 -0.18 0.03 7 1 -0.11 -0.07 -0.09 -0.24 -0.10 -0.15 0.22 0.09 0.10 8 1 0.28 -0.36 0.14 0.14 -0.09 0.07 0.29 -0.25 0.14 9 1 0.21 0.01 0.11 0.45 0.13 0.22 0.07 -0.02 0.04 10 6 0.06 -0.04 0.02 0.08 -0.02 0.04 -0.05 -0.02 -0.03 11 6 -0.04 -0.07 -0.01 0.06 0.05 0.03 -0.05 0.01 -0.02 12 1 -0.13 -0.09 -0.06 0.48 0.10 0.25 0.02 0.05 0.02 13 1 -0.08 -0.42 -0.04 0.09 0.15 0.05 0.15 0.39 0.08 14 1 0.06 0.45 -0.02 0.01 -0.20 0.02 -0.02 -0.12 -0.02 15 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 1 0.27 0.03 0.20 -0.29 -0.03 -0.17 0.22 0.02 0.09 19 1 -0.13 0.23 -0.02 -0.04 0.17 -0.03 -0.06 0.04 0.00 40 41 42 A A A Frequencies -- 1572.8174 1651.1209 1658.8752 Red. masses -- 8.3382 9.6259 9.8552 Frc consts -- 12.1529 15.4615 15.9788 IR Inten -- 140.3042 98.3667 18.0440 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.04 0.05 -0.05 0.00 -0.02 0.35 -0.24 0.17 2 6 -0.17 0.03 -0.08 -0.03 -0.02 -0.01 -0.32 0.13 -0.16 3 6 0.31 -0.25 0.13 0.44 -0.10 0.19 -0.21 0.05 -0.09 4 6 0.24 0.39 0.09 -0.37 -0.26 -0.15 -0.06 -0.09 -0.02 5 6 -0.15 -0.09 -0.07 -0.04 -0.08 -0.02 -0.25 -0.26 -0.13 6 6 0.07 0.07 0.03 0.10 0.12 0.05 0.20 0.37 0.10 7 1 -0.14 0.10 0.06 0.00 0.18 0.04 0.00 -0.09 -0.03 8 1 0.09 -0.02 0.04 0.05 -0.10 0.02 0.19 0.03 0.10 9 1 0.21 0.11 0.09 0.11 0.02 0.05 -0.09 0.16 -0.03 10 6 -0.20 0.14 -0.14 -0.32 0.12 -0.15 0.18 -0.06 0.08 11 6 -0.15 -0.25 -0.11 0.25 0.26 0.11 0.08 0.08 0.03 12 1 0.22 0.01 0.10 -0.07 -0.08 -0.02 -0.01 -0.18 0.00 13 1 0.07 0.08 0.03 0.06 -0.09 0.03 0.17 0.10 0.09 14 1 -0.22 0.06 0.05 0.19 -0.07 0.08 0.06 -0.02 0.03 15 8 -0.04 0.05 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 17 16 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 18 1 -0.07 -0.18 0.02 -0.08 0.16 -0.08 0.00 0.05 -0.02 19 1 -0.15 -0.18 0.13 -0.15 -0.14 -0.05 0.10 0.07 0.04 43 44 45 A A A Frequencies -- 1734.2925 2707.7405 2709.9305 Red. masses -- 9.6141 1.0962 1.0939 Frc consts -- 17.0374 4.7355 4.7332 IR Inten -- 48.6293 34.7669 63.6515 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 -0.14 0.18 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.39 0.07 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 0.02 0.05 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 0.25 0.17 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.28 -0.28 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.02 0.00 0.02 -0.08 0.00 -0.16 0.52 -0.03 8 1 -0.02 0.27 -0.01 0.00 0.00 0.00 0.01 0.01 0.01 9 1 0.04 0.18 0.02 0.00 0.01 0.00 0.01 -0.05 0.01 10 6 -0.02 0.01 -0.01 0.00 0.01 0.01 -0.03 -0.07 -0.04 11 6 0.01 0.02 0.01 -0.05 0.05 -0.05 -0.01 0.01 -0.01 12 1 -0.11 0.14 -0.05 -0.01 0.05 0.00 0.00 0.00 0.00 13 1 -0.09 0.25 -0.04 0.01 0.00 0.01 0.00 0.00 0.00 14 1 0.01 0.01 -0.01 0.59 -0.08 0.49 0.08 -0.01 0.07 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.02 0.00 0.03 -0.59 0.14 0.00 -0.09 0.02 19 1 -0.02 0.01 0.01 -0.07 -0.06 -0.07 0.49 0.40 0.53 46 47 48 A A A Frequencies -- 2743.8965 2746.8362 2756.4925 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7557 4.7993 IR Inten -- 62.6015 50.1868 71.8288 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.01 -0.04 -0.03 -0.02 -0.02 -0.02 -0.01 2 6 0.01 -0.02 0.00 -0.01 0.02 0.00 0.01 -0.06 0.01 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 6 0.00 -0.05 0.00 0.01 -0.05 0.00 0.00 -0.01 0.00 6 6 -0.02 0.01 -0.01 -0.01 -0.01 0.00 0.03 -0.01 0.02 7 1 -0.01 0.02 0.00 0.00 0.00 0.00 0.02 -0.10 0.00 8 1 -0.35 -0.33 -0.17 0.45 0.43 0.23 0.25 0.23 0.12 9 1 -0.08 0.34 -0.04 0.08 -0.35 0.04 -0.17 0.75 -0.08 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 1 -0.12 0.67 -0.06 -0.11 0.62 -0.06 -0.02 0.11 -0.01 13 1 0.32 -0.09 0.16 0.06 -0.02 0.03 -0.40 0.12 -0.20 14 1 -0.04 0.01 -0.03 -0.04 0.01 -0.04 -0.05 0.01 -0.04 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.00 0.00 -0.03 0.01 0.01 -0.08 0.02 19 1 0.02 0.01 0.02 -0.02 -0.01 -0.02 0.06 0.06 0.07 49 50 51 A A A Frequencies -- 2761.2268 2765.5641 2776.0122 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7464 4.8425 4.7895 IR Inten -- 225.2474 209.4778 111.9547 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.02 -0.01 -0.01 -0.01 -0.01 0.00 2 6 0.00 0.01 0.00 0.01 -0.02 0.00 0.00 -0.01 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 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.01 0.00 6 6 0.01 0.00 0.01 -0.05 0.01 -0.03 -0.01 0.00 0.00 7 1 0.03 -0.11 0.00 0.06 -0.23 0.00 -0.19 0.76 -0.01 8 1 -0.13 -0.13 -0.07 0.22 0.21 0.11 0.08 0.08 0.04 9 1 0.04 -0.19 0.02 -0.05 0.25 -0.03 -0.04 0.17 -0.02 10 6 0.00 0.01 0.00 -0.01 0.01 -0.01 0.04 -0.04 0.03 11 6 0.03 0.05 0.01 0.01 0.01 0.00 0.01 0.01 0.00 12 1 -0.01 0.04 0.00 0.05 -0.30 0.03 0.01 -0.08 0.01 13 1 -0.18 0.05 -0.09 0.65 -0.19 0.33 0.11 -0.03 0.05 14 1 -0.44 0.10 -0.36 -0.13 0.03 -0.11 -0.10 0.02 -0.09 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.07 -0.70 0.19 0.02 -0.21 0.06 0.02 -0.17 0.05 19 1 0.03 0.03 0.04 0.09 0.09 0.10 -0.29 -0.28 -0.33 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 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 8 and mass 15.99491 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.287142612.580963049.11424 X 0.99981 0.00227 0.01922 Y -0.00237 0.99998 0.00494 Z -0.01921 -0.00499 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09653 0.03315 0.02841 Rotational constants (GHZ): 2.01133 0.69079 0.59189 1 imaginary frequencies ignored. Zero-point vibrational energy 346300.2 (Joules/Mol) 82.76774 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.09 138.07 154.98 227.76 314.01 (Kelvin) 344.24 419.88 437.34 500.71 603.78 628.08 644.90 704.09 803.14 1017.88 1025.34 1075.42 1170.86 1183.21 1230.85 1285.50 1291.81 1360.33 1374.93 1384.94 1418.19 1497.14 1522.25 1591.82 1678.93 1695.68 1718.54 1829.32 1873.17 1902.93 1956.25 1988.65 2083.46 2262.93 2375.59 2386.75 2495.26 3895.83 3898.98 3947.85 3952.08 3965.97 3972.78 3979.02 3994.06 Zero-point correction= 0.131899 (Hartree/Particle) Thermal correction to Energy= 0.142127 Thermal correction to Enthalpy= 0.143071 Thermal correction to Gibbs Free Energy= 0.095803 Sum of electronic and zero-point Energies= 0.128171 Sum of electronic and thermal Energies= 0.138399 Sum of electronic and thermal Enthalpies= 0.139343 Sum of electronic and thermal Free Energies= 0.092076 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.186 38.224 99.482 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.348 Vibrational 87.408 32.262 27.870 Vibration 1 0.597 1.970 4.266 Vibration 2 0.603 1.952 3.535 Vibration 3 0.606 1.943 3.310 Vibration 4 0.621 1.893 2.570 Vibration 5 0.646 1.813 1.974 Vibration 6 0.657 1.780 1.808 Vibration 7 0.687 1.689 1.463 Vibration 8 0.695 1.666 1.395 Vibration 9 0.726 1.579 1.175 Vibration 10 0.782 1.428 0.893 Vibration 11 0.797 1.391 0.838 Vibration 12 0.807 1.365 0.801 Vibration 13 0.845 1.274 0.685 Vibration 14 0.914 1.122 0.527 Q Log10(Q) Ln(Q) Total Bot 0.858217D-44 -44.066403 -101.466643 Total V=0 0.400591D+17 16.602701 38.229132 Vib (Bot) 0.104749D-57 -57.979851 -133.503540 Vib (Bot) 1 0.312204D+01 0.494438 1.138486 Vib (Bot) 2 0.214026D+01 0.330467 0.760929 Vib (Bot) 3 0.190226D+01 0.279269 0.643041 Vib (Bot) 4 0.127775D+01 0.106444 0.245097 Vib (Bot) 5 0.906978D+00 -0.042403 -0.097637 Vib (Bot) 6 0.819816D+00 -0.086284 -0.198676 Vib (Bot) 7 0.654635D+00 -0.184001 -0.423678 Vib (Bot) 8 0.624246D+00 -0.204644 -0.471210 Vib (Bot) 9 0.530833D+00 -0.275042 -0.633308 Vib (Bot) 10 0.418536D+00 -0.378268 -0.870993 Vib (Bot) 11 0.397093D+00 -0.401107 -0.923584 Vib (Bot) 12 0.383136D+00 -0.416648 -0.959367 Vib (Bot) 13 0.339003D+00 -0.469796 -1.081745 Vib (Bot) 14 0.278916D+00 -0.554527 -1.276846 Vib (V=0) 0.488937D+03 2.689253 6.192234 Vib (V=0) 1 0.366182D+01 0.563697 1.297961 Vib (V=0) 2 0.269789D+01 0.431024 0.992470 Vib (V=0) 3 0.246687D+01 0.392146 0.902951 Vib (V=0) 4 0.187209D+01 0.272327 0.627056 Vib (V=0) 5 0.153567D+01 0.186297 0.428966 Vib (V=0) 6 0.146026D+01 0.164430 0.378614 Vib (V=0) 7 0.132374D+01 0.121802 0.280461 Vib (V=0) 8 0.129980D+01 0.113877 0.262212 Vib (V=0) 9 0.122923D+01 0.089635 0.206392 Vib (V=0) 10 0.115205D+01 0.061472 0.141545 Vib (V=0) 11 0.113850D+01 0.056333 0.129712 Vib (V=0) 12 0.112991D+01 0.053046 0.122142 Vib (V=0) 13 0.110409D+01 0.043004 0.099020 Vib (V=0) 14 0.107253D+01 0.030411 0.070023 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.957048D+06 5.980934 13.771609 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002680 -0.000004836 0.000003594 2 6 -0.000003876 -0.000001504 -0.000002218 3 6 0.000009538 -0.000003238 0.000006416 4 6 0.000030470 0.000024690 -0.000002377 5 6 -0.000004692 -0.000001951 -0.000004103 6 6 0.000001599 0.000007361 -0.000000977 7 1 0.000002701 -0.000000934 0.000001324 8 1 0.000000527 -0.000000285 -0.000001423 9 1 0.000000957 -0.000000428 -0.000001602 10 6 -0.000020118 -0.000000491 0.000011341 11 6 -0.000025117 -0.000020104 0.000019540 12 1 -0.000000752 0.000000364 0.000001348 13 1 -0.000001271 0.000000172 0.000001765 14 1 -0.000006364 0.000000885 -0.000000479 15 8 0.000010878 -0.000018250 -0.000005785 16 8 -0.000001446 -0.000002972 -0.000002498 17 16 0.000003203 0.000020598 -0.000013769 18 1 0.000003108 -0.000003200 -0.000006723 19 1 -0.000002026 0.000004122 -0.000003375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030470 RMS 0.000009451 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000032928 RMS 0.000004912 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04985 0.00419 0.00668 0.00861 0.01084 Eigenvalues --- 0.01292 0.01754 0.01768 0.02163 0.02231 Eigenvalues --- 0.02284 0.02419 0.02548 0.02880 0.02989 Eigenvalues --- 0.03059 0.03481 0.04316 0.05067 0.05711 Eigenvalues --- 0.05900 0.06028 0.08458 0.09390 0.10367 Eigenvalues --- 0.10943 0.11067 0.11162 0.12277 0.14632 Eigenvalues --- 0.14808 0.15085 0.16452 0.25151 0.25948 Eigenvalues --- 0.26186 0.26242 0.27290 0.27593 0.27804 Eigenvalues --- 0.28036 0.32595 0.37188 0.39787 0.42280 Eigenvalues --- 0.44781 0.51117 0.61551 0.64068 0.64764 Eigenvalues --- 0.71030 Eigenvectors required to have negative eigenvalues: R14 A28 R18 D27 D29 1 0.46382 0.44484 0.37794 0.30102 0.26491 D41 D22 D43 R19 R9 1 -0.23714 -0.16330 0.14920 -0.14769 -0.12552 Angle between quadratic step and forces= 83.75 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019776 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55916 0.00000 0.00000 0.00001 0.00001 2.55917 R2 2.73634 0.00001 0.00000 -0.00001 -0.00001 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76112 0.00000 0.00000 -0.00002 -0.00002 2.76110 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75789 0.00000 0.00000 -0.00004 -0.00004 2.75785 R7 2.59238 -0.00001 0.00000 0.00002 0.00002 2.59240 R8 2.75659 0.00000 0.00000 -0.00002 -0.00002 2.75657 R9 2.58990 -0.00003 0.00000 0.00003 0.00003 2.58993 R10 2.55900 0.00000 0.00000 0.00001 0.00001 2.55901 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.04581 0.00000 0.00000 0.00000 0.00000 2.04580 R14 4.43922 0.00001 0.00000 -0.00001 -0.00001 4.43921 R15 2.05049 0.00000 0.00000 0.00000 0.00000 2.05049 R16 2.04831 -0.00001 0.00000 -0.00001 -0.00001 2.04830 R17 2.04804 0.00000 0.00000 0.00001 0.00001 2.04805 R18 4.17099 0.00001 0.00000 0.00013 0.00013 4.17112 R19 2.74750 -0.00002 0.00000 0.00003 0.00003 2.74753 R20 2.69829 0.00000 0.00000 -0.00001 -0.00001 2.69828 A1 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12110 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05330 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.12250 0.00000 0.00000 -0.00002 -0.00002 2.12249 A5 2.11845 0.00000 0.00000 0.00001 0.00001 2.11846 A6 2.04206 0.00000 0.00000 0.00001 0.00001 2.04207 A7 2.05096 0.00000 0.00000 0.00002 0.00002 2.05097 A8 2.10298 0.00000 0.00000 0.00005 0.00005 2.10303 A9 2.12260 0.00000 0.00000 -0.00008 -0.00008 2.12252 A10 2.06224 0.00000 0.00000 0.00001 0.00001 2.06225 A11 2.11019 0.00000 0.00000 -0.00004 -0.00004 2.11016 A12 2.10296 0.00000 0.00000 0.00003 0.00003 2.10299 A13 2.12388 0.00000 0.00000 -0.00001 -0.00001 2.12387 A14 2.04201 0.00000 0.00000 0.00001 0.00001 2.04202 A15 2.11725 0.00000 0.00000 0.00000 0.00000 2.11725 A16 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A17 2.05842 0.00000 0.00000 0.00000 0.00000 2.05843 A18 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.12633 0.00000 0.00000 0.00005 0.00005 2.12638 A20 1.71913 0.00000 0.00000 -0.00010 -0.00010 1.71902 A21 2.14671 0.00000 0.00000 -0.00007 -0.00007 2.14664 A22 1.81115 0.00000 0.00000 0.00007 0.00007 1.81122 A23 1.94796 0.00000 0.00000 0.00001 0.00001 1.94797 A24 1.50468 0.00000 0.00000 0.00005 0.00005 1.50473 A25 2.16441 0.00000 0.00000 -0.00003 -0.00003 2.16438 A26 2.13125 0.00000 0.00000 -0.00004 -0.00004 2.13122 A27 1.97818 0.00000 0.00000 0.00004 0.00004 1.97823 A28 1.20119 0.00000 0.00000 -0.00046 -0.00046 1.20073 A29 1.87608 0.00000 0.00000 0.00016 0.00016 1.87624 A30 1.68598 -0.00001 0.00000 -0.00011 -0.00011 1.68587 A31 1.73556 0.00000 0.00000 0.00004 0.00004 1.73560 A32 2.24686 0.00000 0.00000 0.00011 0.00011 2.24697 D1 0.02013 0.00000 0.00000 0.00000 0.00000 0.02013 D2 3.14129 0.00000 0.00000 0.00005 0.00005 3.14134 D3 -3.12230 0.00000 0.00000 -0.00004 -0.00004 -3.12234 D4 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D5 -0.00492 0.00000 0.00000 0.00008 0.00008 -0.00484 D6 3.13470 0.00000 0.00000 0.00010 0.00010 3.13481 D7 3.13747 0.00000 0.00000 0.00011 0.00011 3.13759 D8 -0.00609 0.00000 0.00000 0.00014 0.00014 -0.00595 D9 -0.00999 0.00000 0.00000 -0.00005 -0.00005 -0.01004 D10 -3.02988 0.00000 0.00000 0.00006 0.00006 -3.02983 D11 -3.13201 0.00000 0.00000 -0.00010 -0.00010 -3.13211 D12 0.13128 0.00000 0.00000 0.00001 0.00001 0.13130 D13 -0.01411 0.00000 0.00000 0.00004 0.00004 -0.01407 D14 -3.02248 0.00000 0.00000 -0.00001 -0.00001 -3.02249 D15 3.00433 0.00000 0.00000 -0.00006 -0.00006 3.00427 D16 -0.00404 0.00000 0.00000 -0.00011 -0.00011 -0.00415 D17 -0.03350 0.00000 0.00000 -0.00009 -0.00009 -0.03359 D18 1.92283 0.00000 0.00000 -0.00006 -0.00006 1.92277 D19 -2.77217 0.00000 0.00000 -0.00008 -0.00008 -2.77225 D20 -3.04832 0.00000 0.00000 0.00002 0.00002 -3.04830 D21 -1.09199 0.00000 0.00000 0.00005 0.00005 -1.09194 D22 0.49620 0.00000 0.00000 0.00003 0.00003 0.49622 D23 0.02950 0.00000 0.00000 0.00003 0.00003 0.02953 D24 -3.12317 0.00000 0.00000 -0.00005 -0.00005 -3.12322 D25 3.03844 0.00000 0.00000 0.00008 0.00008 3.03852 D26 -0.11423 0.00000 0.00000 -0.00001 -0.00001 -0.11423 D27 -0.39386 0.00000 0.00000 -0.00042 -0.00042 -0.39428 D28 2.90406 0.00000 0.00000 -0.00026 -0.00026 2.90380 D29 2.88405 0.00000 0.00000 -0.00047 -0.00047 2.88359 D30 -0.10121 -0.00001 0.00000 -0.00030 -0.00030 -0.10151 D31 -0.02034 0.00000 0.00000 -0.00009 -0.00009 -0.02043 D32 3.12330 0.00000 0.00000 -0.00012 -0.00012 3.12319 D33 3.13281 0.00000 0.00000 0.00000 0.00000 3.13280 D34 -0.00674 0.00000 0.00000 -0.00003 -0.00003 -0.00677 D35 0.88386 0.00000 0.00000 0.00027 0.00027 0.88413 D36 -3.11066 0.00000 0.00000 0.00037 0.00037 -3.11029 D37 3.08035 0.00000 0.00000 0.00031 0.00031 3.08066 D38 -0.91417 0.00000 0.00000 0.00040 0.00040 -0.91376 D39 -1.25971 0.00000 0.00000 0.00034 0.00034 -1.25937 D40 1.02896 0.00000 0.00000 0.00043 0.00043 1.02939 D41 1.60112 0.00000 0.00000 0.00035 0.00035 1.60147 D42 -1.68460 0.00001 0.00000 0.00019 0.00019 -1.68441 D43 -2.18220 0.00000 0.00000 0.00005 0.00005 -2.18215 D44 0.54853 0.00000 0.00000 -0.00019 -0.00019 0.54834 D45 -1.33166 0.00000 0.00000 -0.00020 -0.00020 -1.33185 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000925 0.001800 YES RMS Displacement 0.000198 0.001200 YES Predicted change in Energy=-3.737244D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3542 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3718 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3705 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0877 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0826 -DE/DX = 0.0 ! ! R14 R(10,17) 2.3491 -DE/DX = 0.0 ! ! R15 R(10,19) 1.0851 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0839 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0838 -DE/DX = 0.0 ! ! R18 R(14,15) 2.2072 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4539 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8244 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5299 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6457 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6104 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3782 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0016 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5111 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4917 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.6161 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1576 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.9052 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4905 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6893 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9983 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3093 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1831 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.9389 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8779 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.83 -DE/DX = 0.0 ! ! A20 A(3,10,17) 98.4987 -DE/DX = 0.0 ! ! A21 A(3,10,19) 122.9974 -DE/DX = 0.0 ! ! A22 A(7,10,17) 103.7715 -DE/DX = 0.0 ! ! A23 A(7,10,19) 111.6099 -DE/DX = 0.0 ! ! A24 A(17,10,19) 86.212 -DE/DX = 0.0 ! ! A25 A(4,11,14) 124.0113 -DE/DX = 0.0 ! ! A26 A(4,11,18) 122.1118 -DE/DX = 0.0 ! ! A27 A(14,11,18) 113.3416 -DE/DX = 0.0 ! ! A28 A(11,14,15) 68.8231 -DE/DX = 0.0 ! ! A29 A(14,15,17) 107.4913 -DE/DX = 0.0 ! ! A30 A(10,17,15) 96.5995 -DE/DX = 0.0 ! ! A31 A(10,17,16) 99.4402 -DE/DX = 0.0 ! ! A32 A(15,17,16) 128.7354 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.1534 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.9827 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -178.8943 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0649 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2818 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.6053 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.764 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.3488 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.5725 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -173.5996 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.4508 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 7.5221 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8085 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -173.1753 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 172.1354 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -0.2315 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -1.9194 -DE/DX = 0.0 ! ! D18 D(2,3,10,17) 110.1701 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) -158.8339 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -174.6556 -DE/DX = 0.0 ! ! D21 D(4,3,10,17) -62.5662 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 28.4299 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 1.6903 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -178.9444 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 174.09 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -6.5446 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -22.5667 -DE/DX = 0.0 ! ! D28 D(3,4,11,18) 166.3903 -DE/DX = 0.0 ! ! D29 D(5,4,11,14) 165.2442 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -5.7988 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.1653 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 178.9521 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.4966 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.386 -DE/DX = 0.0 ! ! D35 D(3,10,17,15) 50.6413 -DE/DX = 0.0 ! ! D36 D(3,10,17,16) -178.2277 -DE/DX = 0.0 ! ! D37 D(7,10,17,15) 176.4912 -DE/DX = 0.0 ! ! D38 D(7,10,17,16) -52.3778 -DE/DX = 0.0 ! ! D39 D(19,10,17,15) -72.1758 -DE/DX = 0.0 ! ! D40 D(19,10,17,16) 58.9552 -DE/DX = 0.0 ! ! D41 D(4,11,14,15) 91.7376 -DE/DX = 0.0 ! ! D42 D(18,11,14,15) -96.5203 -DE/DX = 0.0 ! ! D43 D(11,14,15,17) -125.031 -DE/DX = 0.0 ! ! D44 D(14,15,17,10) 31.4283 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 11:47:25 2018.