Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12756. 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 14-Dec-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 3\Chelotropic\chelo_ PM6_TS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integral= grid=ultrafine pop=full ---------------------------------------------------------------------- 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 -2.84028 0.72514 0.45711 C -1.79698 1.41506 -0.05848 C -0.65143 0.73345 -0.65565 C -0.65128 -0.73299 -0.65601 C -1.79667 -1.41514 -0.05915 C -2.84013 -0.72569 0.45676 H 0.58506 2.47702 -0.80741 H -3.70376 1.23062 0.8885 H -1.78008 2.50492 -0.06023 C 0.47514 1.41888 -1.01628 C 0.47547 -1.418 -1.01694 H -1.77954 -2.50499 -0.06142 H -3.7035 -1.23155 0.88792 H 1.19426 -1.07809 -1.7562 O 3.11895 0.00011 -0.17599 S 1.80971 -0.00008 0.38568 O 1.40722 -0.00062 1.75022 H 1.19413 1.07943 -1.75554 H 0.58559 -2.47622 -0.80859 Add virtual bond connecting atoms S16 and C10 Dist= 4.54D+00. Add virtual bond connecting atoms S16 and C11 Dist= 4.53D+00. Add virtual bond connecting atoms S16 and H14 Dist= 4.68D+00. Add virtual bond connecting atoms S16 and H18 Dist= 4.68D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3529 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4508 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0896 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4607 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.09 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4664 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3671 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4606 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3671 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3529 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.09 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0896 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0841 calculate D2E/DX2 analytically ! ! R14 R(10,16) 2.4 calculate D2E/DX2 analytically ! ! R15 R(10,18) 1.0857 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0857 calculate D2E/DX2 analytically ! ! R17 R(11,16) 2.3996 calculate D2E/DX2 analytically ! ! R18 R(11,19) 1.0841 calculate D2E/DX2 analytically ! ! R19 R(14,16) 2.4756 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.4246 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.4227 calculate D2E/DX2 analytically ! ! R22 R(16,18) 2.4757 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.6496 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.6982 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6517 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.5101 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.4976 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.9863 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.8285 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 121.3428 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 120.081 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.8291 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.0796 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 121.3433 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.5098 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.9865 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.4977 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.6496 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.6517 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.6983 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.4715 calculate D2E/DX2 analytically ! ! A20 A(3,10,16) 90.4416 calculate D2E/DX2 analytically ! ! A21 A(3,10,18) 124.651 calculate D2E/DX2 analytically ! ! A22 A(7,10,16) 114.0878 calculate D2E/DX2 analytically ! ! A23 A(7,10,18) 111.6669 calculate D2E/DX2 analytically ! ! A24 A(4,11,14) 124.6486 calculate D2E/DX2 analytically ! ! A25 A(4,11,16) 90.4507 calculate D2E/DX2 analytically ! ! A26 A(4,11,19) 121.4703 calculate D2E/DX2 analytically ! ! A27 A(14,11,19) 111.6665 calculate D2E/DX2 analytically ! ! A28 A(16,11,19) 114.0767 calculate D2E/DX2 analytically ! ! A29 A(10,16,11) 72.4657 calculate D2E/DX2 analytically ! ! A30 A(10,16,14) 67.2824 calculate D2E/DX2 analytically ! ! A31 A(10,16,15) 106.299 calculate D2E/DX2 analytically ! ! A32 A(10,16,17) 113.7777 calculate D2E/DX2 analytically ! ! A33 A(11,16,15) 106.2972 calculate D2E/DX2 analytically ! ! A34 A(11,16,17) 113.7731 calculate D2E/DX2 analytically ! ! A35 A(11,16,18) 67.285 calculate D2E/DX2 analytically ! ! A36 A(14,16,15) 83.5361 calculate D2E/DX2 analytically ! ! A37 A(14,16,17) 139.4074 calculate D2E/DX2 analytically ! ! A38 A(14,16,18) 51.6661 calculate D2E/DX2 analytically ! ! A39 A(15,16,17) 129.6532 calculate D2E/DX2 analytically ! ! A40 A(15,16,18) 83.5386 calculate D2E/DX2 analytically ! ! A41 A(17,16,18) 139.4095 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.2706 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.6465 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -178.9781 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.1048 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0001 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.7611 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.7612 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -1.2357 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -171.3346 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.6419 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 9.543 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.0008 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -170.2273 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 170.2281 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.0015 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 4.4244 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,16) 123.3229 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,18) -157.2525 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -165.4545 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,16) -46.556 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,18) 32.8686 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 1.2368 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.641 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 171.3332 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -9.5446 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -32.8836 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,16) 46.5645 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,19) 165.4555 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 157.2399 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,16) -123.312 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,19) -4.421 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -1.2709 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) 178.9777 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) 179.6465 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) -0.1049 calculate D2E/DX2 analytically ! ! D37 D(3,10,16,11) 51.1637 calculate D2E/DX2 analytically ! ! D38 D(3,10,16,14) 77.9865 calculate D2E/DX2 analytically ! ! D39 D(3,10,16,15) 153.5341 calculate D2E/DX2 analytically ! ! D40 D(3,10,16,17) -57.6665 calculate D2E/DX2 analytically ! ! D41 D(7,10,16,11) 176.2868 calculate D2E/DX2 analytically ! ! D42 D(7,10,16,14) -156.8904 calculate D2E/DX2 analytically ! ! D43 D(7,10,16,15) -81.3428 calculate D2E/DX2 analytically ! ! D44 D(7,10,16,17) 67.4566 calculate D2E/DX2 analytically ! ! D45 D(4,11,16,10) -51.1636 calculate D2E/DX2 analytically ! ! D46 D(4,11,16,15) -153.5363 calculate D2E/DX2 analytically ! ! D47 D(4,11,16,17) 57.6726 calculate D2E/DX2 analytically ! ! D48 D(4,11,16,18) -77.9839 calculate D2E/DX2 analytically ! ! D49 D(19,11,16,10) -176.2867 calculate D2E/DX2 analytically ! ! D50 D(19,11,16,15) 81.3405 calculate D2E/DX2 analytically ! ! D51 D(19,11,16,17) -67.4506 calculate D2E/DX2 analytically ! ! D52 D(19,11,16,18) 156.8929 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 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 -2.840283 0.725142 0.457105 2 6 0 -1.796978 1.415057 -0.058476 3 6 0 -0.651425 0.733446 -0.655653 4 6 0 -0.651276 -0.732994 -0.656006 5 6 0 -1.796671 -1.415135 -0.059148 6 6 0 -2.840127 -0.725686 0.456762 7 1 0 0.585061 2.477017 -0.807412 8 1 0 -3.703759 1.230621 0.888504 9 1 0 -1.780084 2.504915 -0.060231 10 6 0 0.475143 1.418883 -1.016277 11 6 0 0.475467 -1.418004 -1.016938 12 1 0 -1.779541 -2.504988 -0.061418 13 1 0 -3.703495 -1.231554 0.887922 14 1 0 1.194256 -1.078094 -1.756196 15 8 0 3.118954 0.000106 -0.175987 16 16 0 1.809708 -0.000081 0.385678 17 8 0 1.407222 -0.000616 1.750224 18 1 0 1.194129 1.079428 -1.755540 19 1 0 0.585594 -2.476223 -0.808591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352883 0.000000 3 C 2.455483 1.460652 0.000000 4 C 2.856034 2.506751 1.466440 0.000000 5 C 2.436479 2.830192 2.506752 1.460646 0.000000 6 C 1.450828 2.436475 2.856037 2.455479 1.352887 7 H 4.049821 2.713443 2.142888 3.443200 4.624002 8 H 1.089589 2.136961 3.456638 3.944483 3.396329 9 H 2.135240 1.089990 2.183232 3.480404 3.920085 10 C 3.693803 2.465752 1.367124 2.455441 3.756181 11 C 4.214270 3.756180 2.455433 1.367136 2.465762 12 H 3.439154 3.920085 3.480405 2.183227 1.089990 13 H 2.181604 3.396325 3.944487 3.456634 2.136965 14 H 4.942455 4.248004 2.810589 2.176120 3.455317 15 O 6.036472 5.116863 3.870869 3.870722 5.116632 16 S 4.706747 3.899753 2.771211 2.771048 3.899515 17 O 4.498909 3.942388 3.250403 3.250190 3.942033 18 H 4.614954 3.455343 2.176126 2.810581 4.247997 19 H 4.856682 4.624001 3.443193 2.142890 2.713440 6 7 8 9 10 6 C 0.000000 7 H 4.856682 0.000000 8 H 2.181605 4.777406 0.000000 9 H 3.439150 2.480518 2.494885 0.000000 10 C 4.214266 1.084137 4.596396 2.679466 0.000000 11 C 3.693814 3.902192 5.302061 4.625159 2.836887 12 H 2.135244 5.564910 4.308102 5.009903 4.625162 13 H 1.089590 5.917717 2.462175 4.308098 5.302057 14 H 4.614935 3.729628 6.026206 4.955900 2.701758 15 O 6.036372 3.599222 7.014037 5.503457 3.115887 16 S 4.706646 3.009857 5.671488 4.400051 2.400000 17 O 4.498749 3.654602 5.327348 4.440085 3.246117 18 H 4.942463 1.795318 5.568046 3.708373 1.085670 19 H 4.049823 4.953240 5.917717 5.564909 3.902202 11 12 13 14 15 11 C 0.000000 12 H 2.679480 0.000000 13 H 4.596409 2.494891 0.000000 14 H 1.085679 3.708338 5.568023 0.000000 15 O 3.115487 5.503079 7.013893 2.713676 0.000000 16 S 2.399591 4.399678 5.671347 2.475584 1.424638 17 O 3.245665 4.439525 5.327119 3.674411 2.576881 18 H 2.701698 4.955885 6.026214 2.157522 2.713830 19 H 1.084142 2.480516 4.777410 1.795324 3.598653 16 17 18 19 16 S 0.000000 17 O 1.422667 0.000000 18 H 2.475700 3.674546 0.000000 19 H 3.009321 3.653934 3.729569 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 -2.840283 0.725142 0.457105 2 6 0 -1.796978 1.415057 -0.058476 3 6 0 -0.651425 0.733446 -0.655653 4 6 0 -0.651276 -0.732994 -0.656006 5 6 0 -1.796671 -1.415135 -0.059148 6 6 0 -2.840127 -0.725686 0.456762 7 1 0 0.585061 2.477017 -0.807412 8 1 0 -3.703759 1.230621 0.888504 9 1 0 -1.780084 2.504915 -0.060231 10 6 0 0.475143 1.418883 -1.016277 11 6 0 0.475467 -1.418004 -1.016938 12 1 0 -1.779541 -2.504988 -0.061418 13 1 0 -3.703495 -1.231554 0.887922 14 1 0 1.194256 -1.078094 -1.756196 15 8 0 3.118954 0.000106 -0.175987 16 16 0 1.809708 -0.000081 0.385678 17 8 0 1.407222 -0.000616 1.750224 18 1 0 1.194129 1.079428 -1.755540 19 1 0 0.585594 -2.476223 -0.808591 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9774458 0.7024195 0.6576227 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.367356836301 1.370320215047 0.863803349869 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 -3.395796009367 2.674070462951 -0.110503539450 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 -1.231014671275 1.386012171330 -1.239004522308 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 -1.230733322848 -1.385157819001 -1.239671595633 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -3.395216289519 -2.674217320579 -0.111773435411 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 -5.367062257441 -1.371347370899 0.863155173806 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 1.105605498360 4.680883668423 -1.525787470509 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 -6.999089922523 2.325537220965 1.679029313870 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 -3.363870812004 4.733603604142 -0.113820008813 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 0.897890421988 2.681300213076 -1.920485119254 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 0.898502266172 -2.679639286916 -1.921734228228 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -3.362845444935 -4.733741018262 -0.116063113733 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 -6.998591405495 -2.327299220313 1.677929493261 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 2.256816674675 -2.037302585298 -3.318729389773 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 5.893968945507 0.000199841423 -0.332567147052 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 S16 Shell 16 SPD 6 bf 43 - 51 3.419852564902 -0.000153340261 0.728825881376 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 O17 Shell 17 SP 6 bf 52 - 55 2.659264252501 -0.001164283150 3.307444117100 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 H18 Shell 18 S 6 bf 56 - 56 2.256577004263 2.039823120397 -3.317489729429 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 1.106611976697 -4.679383402111 -1.528015457619 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 337.5505466798 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.368782549504E-02 A.U. after 21 cycles NFock= 20 Conv=0.63D-08 -V/T= 1.0001 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=1.45D-02 Max=1.96D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=9.56D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.60D-03 Max=3.29D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.88D-04 Max=5.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.07D-05 Max=7.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.72D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.86D-06 Max=5.95D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.77D-06 Max=1.54D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.99D-07 Max=3.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=6.70D-08 Max=8.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.38D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.72D-09 Max=2.28D-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 -- -1.17802 -1.10895 -1.09285 -1.03210 -0.99870 Alpha occ. eigenvalues -- -0.91163 -0.85775 -0.78180 -0.73639 -0.73066 Alpha occ. eigenvalues -- -0.64127 -0.62059 -0.60246 -0.55283 -0.55241 Alpha occ. eigenvalues -- -0.54176 -0.53768 -0.53235 -0.52076 -0.51077 Alpha occ. eigenvalues -- -0.48242 -0.46647 -0.44278 -0.43364 -0.43049 Alpha occ. eigenvalues -- -0.41485 -0.40131 -0.33007 -0.32982 Alpha virt. eigenvalues -- -0.05280 -0.01507 0.01752 0.02748 0.04350 Alpha virt. eigenvalues -- 0.08167 0.10356 0.12931 0.13322 0.14643 Alpha virt. eigenvalues -- 0.15855 0.17091 0.17718 0.18393 0.19703 Alpha virt. eigenvalues -- 0.19767 0.20254 0.20415 0.20835 0.21372 Alpha virt. eigenvalues -- 0.21490 0.21496 0.22088 0.29280 0.29735 Alpha virt. eigenvalues -- 0.30411 0.30729 0.34122 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17802 -1.10895 -1.09285 -1.03210 -0.99870 1 1 C 1S 0.00842 0.29661 -0.04443 0.38843 -0.17160 2 1PX 0.00560 0.09840 -0.01333 0.03819 -0.07556 3 1PY -0.00157 -0.04403 0.00659 -0.06370 -0.11885 4 1PZ -0.00230 -0.04886 0.00716 -0.02052 0.03730 5 2 C 1S 0.01782 0.32697 -0.04647 0.17584 -0.37971 6 1PX 0.00942 0.01681 -0.00046 -0.15187 -0.03761 7 1PY -0.00695 -0.11566 0.01561 -0.06434 0.00328 8 1PZ -0.00277 -0.00795 0.00197 0.07129 0.01800 9 3 C 1S 0.05951 0.41260 -0.05941 -0.25042 -0.30280 10 1PX 0.02484 -0.02784 0.00156 -0.18469 -0.00179 11 1PY -0.00958 -0.05807 0.00535 0.02485 -0.20452 12 1PZ 0.00326 0.03221 0.00483 0.06823 -0.01744 13 4 C 1S 0.05952 0.41260 -0.05940 -0.25044 0.30276 14 1PX 0.02485 -0.02785 0.00156 -0.18469 0.00182 15 1PY 0.00957 0.05805 -0.00536 -0.02490 -0.20453 16 1PZ 0.00326 0.03224 0.00483 0.06822 0.01735 17 5 C 1S 0.01782 0.32698 -0.04646 0.17581 0.37972 18 1PX 0.00942 0.01679 -0.00046 -0.15189 0.03759 19 1PY 0.00696 0.11567 -0.01561 0.06427 0.00330 20 1PZ -0.00277 -0.00789 0.00196 0.07132 -0.01799 21 6 C 1S 0.00842 0.29661 -0.04442 0.38841 0.17164 22 1PX 0.00560 0.09839 -0.01333 0.03817 0.07558 23 1PY 0.00157 0.04408 -0.00659 0.06373 -0.11881 24 1PZ -0.00230 -0.04884 0.00716 -0.02049 -0.03736 25 7 H 1S 0.02198 0.06583 -0.01747 -0.10600 -0.14122 26 8 H 1S 0.00150 0.08416 -0.01310 0.14439 -0.06897 27 9 H 1S 0.00602 0.10009 -0.01472 0.04600 -0.17358 28 10 C 1S 0.06505 0.20205 -0.05207 -0.31631 -0.30551 29 1PX 0.00753 -0.08856 -0.00007 0.05450 0.10082 30 1PY -0.02611 -0.06598 0.01398 0.08008 -0.00035 31 1PZ 0.01758 0.03094 0.00569 -0.01039 -0.03634 32 11 C 1S 0.06509 0.20206 -0.05207 -0.31635 0.30547 33 1PX 0.00754 -0.08858 -0.00008 0.05453 -0.10081 34 1PY 0.02611 0.06594 -0.01399 -0.08006 -0.00040 35 1PZ 0.01761 0.03097 0.00569 -0.01043 0.03634 36 12 H 1S 0.00603 0.10009 -0.01471 0.04599 0.17358 37 13 H 1S 0.00150 0.08416 -0.01309 0.14439 0.06898 38 14 H 1S 0.03820 0.07055 -0.03726 -0.14289 0.09342 39 15 O 1S 0.42913 -0.15472 -0.57033 0.08835 -0.00001 40 1PX -0.22586 0.04678 0.17780 -0.00901 0.00000 41 1PY -0.00005 0.00001 0.00001 -0.00001 -0.01113 42 1PZ 0.12546 -0.03185 -0.04537 0.03023 -0.00001 43 16 S 1S 0.63460 -0.02810 -0.00734 -0.01969 0.00000 44 1PX 0.15113 -0.11798 -0.30427 0.09415 -0.00001 45 1PY -0.00008 -0.00001 -0.00013 -0.00001 -0.04640 46 1PZ 0.14306 0.00117 0.36807 0.06996 -0.00003 47 1D 0 0.04211 0.00531 0.07549 0.00330 0.00000 48 1D+1 -0.07563 0.01502 0.00893 -0.01561 0.00000 49 1D-1 -0.00005 0.00000 -0.00004 -0.00001 0.00348 50 1D+2 0.05257 -0.01224 -0.04291 0.00720 0.00000 51 1D-2 0.00003 0.00000 0.00000 0.00000 0.00413 52 17 O 1S 0.44627 0.02108 0.58757 0.05939 -0.00003 53 1PX 0.09948 -0.01862 0.03108 0.02527 -0.00001 54 1PY 0.00009 0.00000 0.00007 0.00001 -0.01101 55 1PZ -0.24408 -0.00854 -0.18056 -0.00467 0.00000 56 18 H 1S 0.03819 0.07054 -0.03725 -0.14287 -0.09343 57 19 H 1S 0.02200 0.06583 -0.01747 -0.10602 0.14121 6 7 8 9 10 O O O O O Eigenvalues -- -0.91163 -0.85775 -0.78180 -0.73639 -0.73066 1 1 C 1S 0.28270 0.29421 0.10073 0.24313 -0.03248 2 1PX 0.06445 -0.15430 -0.10659 -0.06816 0.05494 3 1PY 0.18677 -0.11703 -0.20255 0.14926 0.03192 4 1PZ -0.03291 0.07877 0.05091 0.03491 -0.02255 5 2 C 1S 0.28482 -0.19002 -0.28811 -0.12812 0.03955 6 1PX -0.16697 -0.14899 0.01952 -0.25933 -0.01127 7 1PY -0.01347 0.01629 -0.19894 -0.01259 -0.01007 8 1PZ 0.07912 0.08109 -0.01405 0.13301 0.01598 9 3 C 1S -0.13215 -0.19627 0.20828 -0.20976 -0.03006 10 1PX -0.15816 0.21431 0.03925 0.13539 -0.02982 11 1PY -0.08684 0.06975 -0.31057 -0.12380 -0.04493 12 1PZ 0.06085 -0.08560 -0.03219 -0.06462 0.05811 13 4 C 1S 0.13211 -0.19630 0.20829 0.20981 -0.02969 14 1PX 0.15819 0.21431 0.03918 -0.13529 -0.03010 15 1PY -0.08678 -0.06964 0.31059 -0.12396 0.04469 16 1PZ -0.06089 -0.08563 -0.03204 0.06445 0.05827 17 5 C 1S -0.28484 -0.19000 -0.28811 0.12804 0.03980 18 1PX 0.16695 -0.14902 0.01948 0.25935 -0.01079 19 1PY -0.01340 -0.01636 0.19895 -0.01250 0.01004 20 1PZ -0.07911 0.08109 -0.01396 -0.13304 0.01574 21 6 C 1S -0.28266 0.29425 0.10072 -0.24306 -0.03294 22 1PX -0.06450 -0.15432 -0.10664 0.06802 0.05508 23 1PY 0.18675 0.11694 0.20250 0.14935 -0.03162 24 1PZ 0.03301 0.07882 0.05101 -0.03480 -0.02264 25 7 H 1S -0.16171 0.13445 -0.18273 0.15978 -0.05918 26 8 H 1S 0.13858 0.18896 0.05221 0.19336 -0.03830 27 9 H 1S 0.11774 -0.07517 -0.24923 -0.06805 0.01059 28 10 C 1S -0.35631 0.27990 -0.16996 0.24548 -0.08302 29 1PX 0.03151 0.10696 -0.06125 0.20100 0.06798 30 1PY -0.00106 0.00979 -0.17587 0.06851 -0.05073 31 1PZ -0.00377 -0.05025 0.01334 -0.08917 0.04318 32 11 C 1S 0.35631 0.27987 -0.16995 -0.24530 -0.08353 33 1PX -0.03150 0.10697 -0.06129 -0.20113 0.06763 34 1PY -0.00108 -0.00974 0.17585 0.06833 0.05088 35 1PZ 0.00376 -0.05026 0.01343 0.08912 0.04342 36 12 H 1S -0.11774 -0.07516 -0.24923 0.06803 0.01072 37 13 H 1S -0.13856 0.18897 0.05221 -0.19328 -0.03867 38 14 H 1S 0.14541 0.19369 -0.08307 -0.20821 -0.01509 39 15 O 1S -0.00003 -0.11592 0.02475 0.00049 -0.49929 40 1PX 0.00000 -0.02722 0.00487 0.00025 -0.26838 41 1PY -0.01939 0.00000 0.00001 0.04335 0.00001 42 1PZ -0.00002 -0.02632 0.00353 -0.00006 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1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 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-2 0.04517 52 17 O 1S 0.00000 1.87452 53 1PX 0.00000 0.00000 1.65773 54 1PY 0.00000 0.00000 0.00000 1.62349 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.47622 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 0.82372 57 19 H 1S 0.00000 0.83428 Gross orbital populations: 1 1 1 C 1S 1.10833 2 1PX 1.03415 3 1PY 0.99058 4 1PZ 0.99129 5 2 C 1S 1.11107 6 1PX 0.98491 7 1PY 1.07225 8 1PZ 1.00522 9 3 C 1S 1.09051 10 1PX 0.94239 11 1PY 0.95238 12 1PZ 0.95866 13 4 C 1S 1.09051 14 1PX 0.94238 15 1PY 0.95238 16 1PZ 0.95865 17 5 C 1S 1.11107 18 1PX 0.98492 19 1PY 1.07224 20 1PZ 1.00523 21 6 C 1S 1.10833 22 1PX 1.03413 23 1PY 0.99061 24 1PZ 0.99126 25 7 H 1S 0.83429 26 8 H 1S 0.84963 27 9 H 1S 0.84419 28 10 C 1S 1.13244 29 1PX 1.05898 30 1PY 1.13209 31 1PZ 1.08230 32 11 C 1S 1.13244 33 1PX 1.05897 34 1PY 1.13216 35 1PZ 1.08229 36 12 H 1S 0.84419 37 13 H 1S 0.84963 38 14 H 1S 0.82371 39 15 O 1S 1.87406 40 1PX 1.52415 41 1PY 1.63230 42 1PZ 1.63043 43 16 S 1S 1.82977 44 1PX 0.82180 45 1PY 0.75668 46 1PZ 0.81297 47 1D 0 0.10830 48 1D+1 0.20973 49 1D-1 0.05393 50 1D+2 0.07001 51 1D-2 0.04517 52 17 O 1S 1.87452 53 1PX 1.65773 54 1PY 1.62349 55 1PZ 1.47622 56 18 H 1S 0.82372 57 19 H 1S 0.83428 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.124354 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.173450 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.943935 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.943916 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.173460 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.124339 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 0.834288 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849626 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844191 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.405804 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.405854 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844189 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 0.849627 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.823710 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.660941 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.708347 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.631961 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823722 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 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.834283 Mulliken charges: 1 1 C -0.124354 2 C -0.173450 3 C 0.056065 4 C 0.056084 5 C -0.173460 6 C -0.124339 7 H 0.165712 8 H 0.150374 9 H 0.155809 10 C -0.405804 11 C -0.405854 12 H 0.155811 13 H 0.150373 14 H 0.176290 15 O -0.660941 16 S 1.291653 17 O -0.631961 18 H 0.176278 19 H 0.165717 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026020 2 C -0.017641 3 C 0.056065 4 C 0.056084 5 C -0.017650 6 C 0.026034 10 C -0.063815 11 C -0.063847 15 O -0.660941 16 S 1.291653 17 O -0.631961 APT charges: 1 1 C -0.124354 2 C -0.173450 3 C 0.056065 4 C 0.056084 5 C -0.173460 6 C -0.124339 7 H 0.165712 8 H 0.150374 9 H 0.155809 10 C -0.405804 11 C -0.405854 12 H 0.155811 13 H 0.150373 14 H 0.176290 15 O -0.660941 16 S 1.291653 17 O -0.631961 18 H 0.176278 19 H 0.165717 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.026020 2 C -0.017641 3 C 0.056065 4 C 0.056084 5 C -0.017650 6 C 0.026034 10 C -0.063815 11 C -0.063847 15 O -0.660941 16 S 1.291653 17 O -0.631961 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2676 Y= 0.0009 Z= -1.9211 Tot= 3.7905 N-N= 3.375505466798D+02 E-N=-6.032092163133D+02 KE=-3.433736378827D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.178019 -0.910561 2 O -1.108948 -1.100641 3 O -1.092847 -0.872730 4 O -1.032096 -1.025082 5 O -0.998701 -1.003523 6 O -0.911626 -0.910707 7 O -0.857747 -0.858791 8 O -0.781805 -0.776756 9 O -0.736391 -0.735709 10 O -0.730664 -0.606528 11 O -0.641269 -0.624161 12 O -0.620591 -0.576863 13 O -0.602455 -0.607967 14 O -0.552830 -0.469393 15 O -0.552407 -0.403762 16 O -0.541758 -0.435646 17 O -0.537684 -0.519554 18 O -0.532353 -0.419269 19 O -0.520761 -0.531389 20 O -0.510769 -0.481319 21 O -0.482416 -0.441408 22 O -0.466473 -0.448568 23 O -0.442782 -0.438202 24 O -0.433639 -0.269470 25 O -0.430487 -0.269587 26 O -0.414849 -0.386112 27 O -0.401313 -0.406819 28 O -0.330066 -0.356253 29 O -0.329821 -0.281910 30 V -0.052796 -0.298120 31 V -0.015073 -0.167858 32 V 0.017519 -0.260702 33 V 0.027479 -0.236977 34 V 0.043500 -0.100037 35 V 0.081667 -0.238677 36 V 0.103559 -0.034155 37 V 0.129314 -0.215886 38 V 0.133219 -0.208686 39 V 0.146431 -0.229992 40 V 0.158549 -0.196492 41 V 0.170906 -0.215759 42 V 0.177184 -0.197561 43 V 0.183926 -0.208524 44 V 0.197030 -0.235287 45 V 0.197668 -0.221322 46 V 0.202544 -0.239944 47 V 0.204148 -0.242512 48 V 0.208350 -0.268396 49 V 0.213722 -0.225843 50 V 0.214898 -0.230049 51 V 0.214959 -0.231379 52 V 0.220877 -0.230652 53 V 0.292803 -0.071091 54 V 0.297353 -0.123958 55 V 0.304114 -0.090286 56 V 0.307295 -0.106320 57 V 0.341221 -0.038080 Total kinetic energy from orbitals=-3.433736378827D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 125.947 0.011 80.353 -30.956 -0.002 56.435 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 0.000002137 0.000009790 -0.000003894 2 6 -0.000006255 0.000001910 -0.000004858 3 6 0.000006728 0.000027946 0.000005638 4 6 0.000003363 -0.000025240 0.000006938 5 6 -0.000009096 0.000000247 -0.000003495 6 6 0.000004135 -0.000011831 -0.000004947 7 1 -0.000003592 0.000002994 -0.000000686 8 1 -0.000001101 -0.000002704 0.000001974 9 1 0.000000797 -0.000001516 0.000005456 10 6 -0.002649355 0.002816003 -0.002788152 11 6 -0.002652629 -0.002823527 -0.002797773 12 1 0.000000558 0.000001443 0.000005788 13 1 -0.000000710 0.000002594 0.000001807 14 1 0.000000718 -0.000001968 -0.000001021 15 8 -0.000003763 0.000000092 -0.000004041 16 16 0.005318381 0.000004756 0.005576526 17 8 -0.000007589 -0.000000114 0.000005536 18 1 0.000000263 0.000002026 -0.000000372 19 1 -0.000002990 -0.000002900 -0.000000422 ------------------------------------------------------------------- Cartesian Forces: Max 0.005576526 RMS 0.001356881 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003487869 RMS 0.000537950 Search for a saddle point. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02431 0.00524 0.00596 0.00696 0.00823 Eigenvalues --- 0.00863 0.01058 0.01399 0.01495 0.01609 Eigenvalues --- 0.01734 0.01967 0.02023 0.02226 0.02304 Eigenvalues --- 0.02551 0.02864 0.03013 0.03197 0.03511 Eigenvalues --- 0.03577 0.04289 0.06529 0.07906 0.10225 Eigenvalues --- 0.10354 0.10916 0.11042 0.11054 0.11467 Eigenvalues --- 0.14753 0.14854 0.15954 0.22828 0.23459 Eigenvalues --- 0.25902 0.26182 0.26980 0.27100 0.27503 Eigenvalues --- 0.27976 0.30270 0.36626 0.38662 0.42341 Eigenvalues --- 0.49912 0.52529 0.57231 0.61324 0.64361 Eigenvalues --- 0.70759 Eigenvectors required to have negative eigenvalues: R14 R17 D27 D22 D30 1 0.51774 0.51773 0.30376 -0.30371 0.24364 D19 R22 R19 A29 A39 1 -0.24361 0.12659 0.12655 -0.10406 0.08338 RFO step: Lambda0=9.682415336D-04 Lambda=-2.31647672D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02067462 RMS(Int)= 0.00052222 Iteration 2 RMS(Cart)= 0.00046111 RMS(Int)= 0.00017162 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00017162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55658 0.00002 0.00000 0.00401 0.00404 2.56062 R2 2.74167 0.00005 0.00000 -0.00560 -0.00554 2.73613 R3 2.05903 0.00000 0.00000 -0.00010 -0.00010 2.05893 R4 2.76023 -0.00002 0.00000 -0.00675 -0.00678 2.75345 R5 2.05978 0.00000 0.00000 -0.00021 -0.00021 2.05958 R6 2.77117 0.00064 0.00000 -0.01365 -0.01383 2.75734 R7 2.58349 0.00033 0.00000 0.01446 0.01440 2.59789 R8 2.76022 -0.00002 0.00000 -0.00674 -0.00677 2.75345 R9 2.58351 0.00033 0.00000 0.01445 0.01439 2.59790 R10 2.55659 0.00002 0.00000 0.00400 0.00403 2.56062 R11 2.05978 0.00000 0.00000 -0.00020 -0.00020 2.05958 R12 2.05903 0.00000 0.00000 -0.00010 -0.00010 2.05892 R13 2.04872 0.00000 0.00000 -0.00004 -0.00004 2.04869 R14 4.53534 0.00348 0.00000 -0.07740 -0.07754 4.45780 R15 2.05162 -0.00006 0.00000 0.00044 0.00058 2.05220 R16 2.05164 -0.00006 0.00000 0.00043 0.00057 2.05220 R17 4.53457 0.00349 0.00000 -0.07668 -0.07682 4.45775 R18 2.04873 0.00000 0.00000 -0.00004 -0.00004 2.04869 R19 4.67818 0.00090 0.00000 0.00053 0.00067 4.67885 R20 2.69218 0.00000 0.00000 0.00283 0.00283 2.69500 R21 2.68845 0.00001 0.00000 0.00335 0.00335 2.69180 R22 4.67840 0.00090 0.00000 0.00033 0.00047 4.67886 A1 2.10573 0.00006 0.00000 -0.00102 -0.00101 2.10472 A2 2.12404 -0.00003 0.00000 -0.00137 -0.00137 2.12266 A3 2.05341 -0.00004 0.00000 0.00238 0.00238 2.05579 A4 2.12075 -0.00001 0.00000 -0.00193 -0.00201 2.11874 A5 2.12053 0.00000 0.00000 -0.00103 -0.00099 2.11955 A6 2.04180 0.00001 0.00000 0.00293 0.00297 2.04477 A7 2.05650 -0.00006 0.00000 0.00286 0.00294 2.05943 A8 2.11783 0.00001 0.00000 0.00109 0.00142 2.11925 A9 2.09581 0.00008 0.00000 -0.00599 -0.00646 2.08935 A10 2.05651 -0.00006 0.00000 0.00286 0.00293 2.05944 A11 2.09578 0.00008 0.00000 -0.00597 -0.00645 2.08934 A12 2.11784 0.00001 0.00000 0.00108 0.00141 2.11925 A13 2.12075 -0.00001 0.00000 -0.00192 -0.00201 2.11874 A14 2.04180 0.00001 0.00000 0.00292 0.00297 2.04477 A15 2.12054 0.00000 0.00000 -0.00103 -0.00099 2.11954 A16 2.10573 0.00006 0.00000 -0.00102 -0.00101 2.10472 A17 2.05341 -0.00003 0.00000 0.00238 0.00238 2.05579 A18 2.12404 -0.00003 0.00000 -0.00137 -0.00137 2.12266 A19 2.12008 0.00009 0.00000 -0.00567 -0.00567 2.11441 A20 1.57850 0.00064 0.00000 0.01976 0.01996 1.59847 A21 2.17557 0.00009 0.00000 -0.00831 -0.00897 2.16660 A22 1.99121 -0.00019 0.00000 -0.01669 -0.01679 1.97442 A23 1.94895 -0.00001 0.00000 0.00155 0.00118 1.95013 A24 2.17553 0.00009 0.00000 -0.00828 -0.00894 2.16659 A25 1.57866 0.00064 0.00000 0.01962 0.01982 1.59848 A26 2.12006 0.00009 0.00000 -0.00566 -0.00565 2.11441 A27 1.94895 -0.00001 0.00000 0.00156 0.00118 1.95013 A28 1.99101 -0.00018 0.00000 -0.01648 -0.01658 1.97443 A29 1.26477 -0.00077 0.00000 0.01782 0.01751 1.28228 A30 1.17430 -0.00042 0.00000 0.01563 0.01576 1.19006 A31 1.85527 0.00019 0.00000 0.01900 0.01880 1.87407 A32 1.98579 0.00004 0.00000 -0.00540 -0.00530 1.98050 A33 1.85524 0.00019 0.00000 0.01903 0.01884 1.87408 A34 1.98571 0.00004 0.00000 -0.00529 -0.00519 1.98052 A35 1.17434 -0.00042 0.00000 0.01559 0.01572 1.19007 A36 1.45798 0.00024 0.00000 0.02009 0.02005 1.47803 A37 2.43312 -0.00016 0.00000 -0.00262 -0.00281 2.43031 A38 0.90174 -0.00006 0.00000 0.01307 0.01370 0.91544 A39 2.26288 -0.00003 0.00000 -0.02332 -0.02335 2.23953 A40 1.45802 0.00024 0.00000 0.02004 0.02000 1.47803 A41 2.43315 -0.00016 0.00000 -0.00269 -0.00288 2.43028 D1 0.02218 -0.00006 0.00000 0.00436 0.00436 0.02654 D2 -3.13542 -0.00005 0.00000 0.00200 0.00200 -3.13342 D3 -3.12376 -0.00002 0.00000 0.00358 0.00358 -3.12018 D4 0.00183 -0.00002 0.00000 0.00122 0.00122 0.00305 D5 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D6 3.13742 0.00004 0.00000 -0.00076 -0.00076 3.13667 D7 -3.13742 -0.00004 0.00000 0.00076 0.00077 -3.13666 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.02157 0.00006 0.00000 -0.00430 -0.00431 -0.02588 D10 -2.99035 -0.00014 0.00000 0.00968 0.00969 -2.98067 D11 3.13534 0.00006 0.00000 -0.00201 -0.00202 3.13332 D12 0.16656 -0.00014 0.00000 0.01197 0.01198 0.17854 D13 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D14 -2.97103 -0.00019 0.00000 0.01307 0.01295 -2.95808 D15 2.97104 0.00019 0.00000 -0.01306 -0.01294 2.95810 D16 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D17 0.07722 0.00000 0.00000 0.01892 0.01894 0.09616 D18 2.15239 0.00025 0.00000 0.01046 0.01045 2.16284 D19 -2.74457 -0.00069 0.00000 0.06883 0.06867 -2.67590 D20 -2.88773 -0.00019 0.00000 0.03233 0.03224 -2.85549 D21 -0.81256 0.00006 0.00000 0.02387 0.02375 -0.78880 D22 0.57367 -0.00088 0.00000 0.08224 0.08198 0.65564 D23 0.02159 -0.00006 0.00000 0.00427 0.00428 0.02587 D24 -3.13533 -0.00005 0.00000 0.00198 0.00199 -3.13334 D25 2.99033 0.00014 0.00000 -0.00968 -0.00968 2.98064 D26 -0.16658 0.00014 0.00000 -0.01196 -0.01197 -0.17856 D27 -0.57393 0.00088 0.00000 -0.08202 -0.08175 -0.65567 D28 0.81270 -0.00007 0.00000 -0.02403 -0.02391 0.78880 D29 2.88774 0.00019 0.00000 -0.03233 -0.03224 2.85550 D30 2.74435 0.00069 0.00000 -0.06864 -0.06848 2.67587 D31 -2.15220 -0.00025 0.00000 -0.01065 -0.01064 -2.16284 D32 -0.07716 0.00000 0.00000 -0.01896 -0.01897 -0.09614 D33 -0.02218 0.00006 0.00000 -0.00436 -0.00436 -0.02654 D34 3.12375 0.00002 0.00000 -0.00357 -0.00357 3.12018 D35 3.13542 0.00005 0.00000 -0.00200 -0.00200 3.13342 D36 -0.00183 0.00002 0.00000 -0.00122 -0.00122 -0.00305 D37 0.89297 -0.00048 0.00000 -0.01576 -0.01580 0.87718 D38 1.36112 -0.00051 0.00000 -0.01619 -0.01635 1.34478 D39 2.67968 -0.00050 0.00000 0.00385 0.00402 2.68370 D40 -1.00647 -0.00024 0.00000 -0.01726 -0.01724 -1.02372 D41 3.07678 -0.00008 0.00000 -0.01673 -0.01686 3.05992 D42 -2.73825 -0.00011 0.00000 -0.01717 -0.01741 -2.75566 D43 -1.41970 -0.00010 0.00000 0.00288 0.00296 -1.41674 D44 1.17734 0.00015 0.00000 -0.01823 -0.01831 1.15903 D45 -0.89297 0.00048 0.00000 0.01576 0.01580 -0.87717 D46 -2.67971 0.00050 0.00000 -0.00380 -0.00397 -2.68369 D47 1.00658 0.00024 0.00000 0.01712 0.01711 1.02368 D48 -1.36108 0.00051 0.00000 0.01615 0.01631 -1.34477 D49 -3.07678 0.00008 0.00000 0.01673 0.01686 -3.05993 D50 1.41966 0.00010 0.00000 -0.00283 -0.00291 1.41675 D51 -1.17723 -0.00015 0.00000 0.01809 0.01817 -1.15907 D52 2.73830 0.00011 0.00000 0.01712 0.01737 2.75566 Item Value Threshold Converged? Maximum Force 0.003488 0.000450 NO RMS Force 0.000538 0.000300 NO Maximum Displacement 0.096752 0.001800 NO RMS Displacement 0.020684 0.001200 NO Predicted change in Energy= 3.855998D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.849364 0.723668 0.448963 2 6 0 -1.799520 1.413472 -0.059050 3 6 0 -0.656218 0.729735 -0.649299 4 6 0 -0.656114 -0.729386 -0.649689 5 6 0 -1.799321 -1.413608 -0.059821 6 6 0 -2.849264 -0.724229 0.448566 7 1 0 0.606335 2.462226 -0.756213 8 1 0 -3.714910 1.231437 0.873334 9 1 0 -1.781730 2.503209 -0.058956 10 6 0 0.486879 1.411261 -0.993944 11 6 0 0.487093 -1.410557 -0.994684 12 1 0 -1.781378 -2.503342 -0.060324 13 1 0 -3.714740 -1.232351 0.872655 14 1 0 1.173630 -1.093519 -1.774108 15 8 0 3.128987 0.000328 -0.196121 16 16 0 1.812912 0.000080 0.353245 17 8 0 1.428453 -0.000284 1.724820 18 1 0 1.173472 1.094738 -1.773526 19 1 0 0.606693 -2.461637 -0.757526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355020 0.000000 3 C 2.452776 1.457063 0.000000 4 C 2.851097 2.499615 1.459121 0.000000 5 C 2.435036 2.827080 2.499617 1.457061 0.000000 6 C 1.447897 2.435036 2.851099 2.452774 1.355021 7 H 4.051777 2.715522 2.146392 3.433878 4.614567 8 H 1.089536 2.138035 3.453363 3.939627 3.396545 9 H 2.136490 1.089882 2.181855 3.473564 3.916856 10 C 3.699362 2.470152 1.374747 2.450982 3.752223 11 C 4.215564 3.752220 2.450979 1.374749 2.470155 12 H 3.437085 3.916856 3.473566 2.181854 1.089882 13 H 2.180458 3.396545 3.939630 3.453361 2.138035 14 H 4.942540 4.250418 2.817409 2.178273 3.446690 15 O 6.056404 5.128932 3.881389 3.881391 5.128939 16 S 4.719064 3.900940 2.762986 2.762985 3.900944 17 O 4.522349 3.949774 3.242719 3.242732 3.949805 18 H 4.610897 3.446695 2.178275 2.817414 4.250422 19 H 4.852434 4.614564 3.433877 2.146393 2.715522 6 7 8 9 10 6 C 0.000000 7 H 4.852438 0.000000 8 H 2.180458 4.779480 0.000000 9 H 3.437086 2.488112 2.494745 0.000000 10 C 4.215566 1.084119 4.601531 2.685728 0.000000 11 C 3.699364 3.881950 5.303437 4.619600 2.821819 12 H 2.136490 5.553584 4.307996 5.006550 4.619605 13 H 1.089536 5.913950 2.463788 4.307996 5.303440 14 H 4.610893 3.741825 6.025960 4.961083 2.711864 15 O 6.056408 3.569092 7.035502 5.513471 3.099676 16 S 4.719067 2.957852 5.687139 4.399660 2.358965 17 O 4.522365 3.591011 5.356898 4.444616 3.204794 18 H 4.942544 1.796273 5.560651 3.695506 1.085977 19 H 4.051775 4.923863 5.913945 5.553580 3.881957 11 12 13 14 15 11 C 0.000000 12 H 2.685734 0.000000 13 H 4.601534 2.494746 0.000000 14 H 1.085978 3.695501 5.560647 0.000000 15 O 3.099662 5.513482 7.035508 2.740431 0.000000 16 S 2.358942 4.399668 5.687144 2.475939 1.426134 17 O 3.204798 4.444666 5.356922 3.674588 2.565508 18 H 2.711866 4.961086 6.025964 2.188257 2.740433 19 H 1.084120 2.488115 4.779479 1.796275 3.569091 16 17 18 19 16 S 0.000000 17 O 1.424439 0.000000 18 H 2.475948 3.674577 0.000000 19 H 2.957841 3.591043 3.741830 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 -2.853537 0.723954 0.444613 2 6 0 -1.801682 1.413539 -0.059523 3 6 0 -0.656154 0.729553 -0.645151 4 6 0 -0.656158 -0.729568 -0.645135 5 6 0 -1.801692 -1.413541 -0.059507 6 6 0 -2.853543 -0.723943 0.444620 7 1 0 0.606933 2.461921 -0.747658 8 1 0 -3.720681 1.231905 0.865487 9 1 0 -1.783810 2.503274 -0.059664 10 6 0 0.488319 1.410899 -0.985558 11 6 0 0.488325 -1.410920 -0.985511 12 1 0 -1.783828 -2.503276 -0.059637 13 1 0 -3.720693 -1.231883 0.865495 14 1 0 1.177899 -1.094149 -1.762359 15 8 0 3.127213 -0.000007 -0.177118 16 16 0 1.809021 -0.000005 0.367149 17 8 0 1.419255 0.000042 1.737225 18 1 0 1.177903 1.094107 -1.762388 19 1 0 0.606928 -2.461942 -0.747599 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0117108 0.7016766 0.6547788 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 337.8171937745 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: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 3\Chelotropic\chelo_PM6_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000153 0.000108 0.000024 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.398271193637E-02 A.U. after 17 cycles NFock= 16 Conv=0.39D-08 -V/T= 1.0001 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 -0.000231334 -0.000490473 0.000096537 2 6 0.000426561 -0.000013613 -0.000367099 3 6 -0.001241499 -0.000955146 0.000531689 4 6 -0.001239068 0.000954627 0.000531863 5 6 0.000426186 0.000013767 -0.000366504 6 6 -0.000231220 0.000490355 0.000096702 7 1 -0.000048329 0.000036667 -0.000038691 8 1 0.000012104 -0.000006748 0.000007482 9 1 0.000005249 -0.000008633 0.000007401 10 6 0.001814236 0.000105695 0.000487655 11 6 0.001811342 -0.000106492 0.000485777 12 1 0.000005272 0.000008645 0.000007396 13 1 0.000012076 0.000006737 0.000007476 14 1 -0.000158777 -0.000060450 -0.000248925 15 8 -0.000143868 -0.000000326 0.000020467 16 16 -0.001095616 0.000001195 -0.000825743 17 8 0.000083700 -0.000000449 -0.000145961 18 1 -0.000159301 0.000060473 -0.000249449 19 1 -0.000047717 -0.000035833 -0.000038072 ------------------------------------------------------------------- Cartesian Forces: Max 0.001814236 RMS 0.000528137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001163277 RMS 0.000218284 Search for a saddle point. Step number 2 out of a maximum of 114 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 --- -0.03321 0.00524 0.00596 0.00698 0.00823 Eigenvalues --- 0.00863 0.01058 0.01399 0.01595 0.01609 Eigenvalues --- 0.01733 0.01967 0.02038 0.02226 0.02304 Eigenvalues --- 0.02551 0.02864 0.03013 0.03191 0.03510 Eigenvalues --- 0.03597 0.04328 0.06523 0.07895 0.10212 Eigenvalues --- 0.10354 0.10916 0.11042 0.11053 0.11463 Eigenvalues --- 0.14753 0.14853 0.15951 0.22821 0.23452 Eigenvalues --- 0.25900 0.26182 0.26974 0.27099 0.27502 Eigenvalues --- 0.27975 0.30258 0.36520 0.38661 0.42339 Eigenvalues --- 0.49912 0.52524 0.57227 0.61203 0.64361 Eigenvalues --- 0.70754 Eigenvectors required to have negative eigenvalues: R14 R17 D22 D27 D19 1 -0.52249 -0.52231 0.29993 -0.29990 0.24699 D30 R22 R19 A29 R9 1 -0.24696 -0.11457 -0.11451 0.10692 0.08548 RFO step: Lambda0=6.486302554D-05 Lambda=-1.89289443D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00400170 RMS(Int)= 0.00001779 Iteration 2 RMS(Cart)= 0.00001834 RMS(Int)= 0.00000656 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000656 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56062 0.00025 0.00000 -0.00027 -0.00027 2.56035 R2 2.73613 -0.00042 0.00000 0.00022 0.00022 2.73635 R3 2.05893 -0.00001 0.00000 0.00000 0.00000 2.05892 R4 2.75345 -0.00032 0.00000 0.00057 0.00057 2.75402 R5 2.05958 -0.00001 0.00000 0.00003 0.00003 2.05960 R6 2.75734 -0.00058 0.00000 0.00165 0.00164 2.75898 R7 2.59789 0.00116 0.00000 -0.00112 -0.00112 2.59677 R8 2.75345 -0.00032 0.00000 0.00058 0.00058 2.75402 R9 2.59790 0.00116 0.00000 -0.00112 -0.00113 2.59677 R10 2.56062 0.00025 0.00000 -0.00027 -0.00027 2.56035 R11 2.05958 -0.00001 0.00000 0.00003 0.00003 2.05960 R12 2.05892 -0.00001 0.00000 0.00000 0.00000 2.05892 R13 2.04869 0.00002 0.00000 -0.00024 -0.00024 2.04844 R14 4.45780 -0.00071 0.00000 0.02031 0.02031 4.47811 R15 2.05220 0.00003 0.00000 -0.00020 -0.00019 2.05201 R16 2.05220 0.00003 0.00000 -0.00020 -0.00019 2.05201 R17 4.45775 -0.00071 0.00000 0.02033 0.02033 4.47808 R18 2.04869 0.00002 0.00000 -0.00024 -0.00024 2.04845 R19 4.67885 -0.00004 0.00000 0.00777 0.00777 4.68661 R20 2.69500 -0.00014 0.00000 -0.00093 -0.00093 2.69407 R21 2.69180 -0.00016 0.00000 -0.00114 -0.00114 2.69066 R22 4.67886 -0.00004 0.00000 0.00775 0.00776 4.68662 A1 2.10472 -0.00008 0.00000 0.00005 0.00005 2.10477 A2 2.12266 0.00004 0.00000 0.00009 0.00009 2.12275 A3 2.05579 0.00004 0.00000 -0.00014 -0.00014 2.05565 A4 2.11874 0.00001 0.00000 0.00038 0.00038 2.11911 A5 2.11955 0.00000 0.00000 -0.00007 -0.00007 2.11948 A6 2.04477 -0.00001 0.00000 -0.00030 -0.00030 2.04447 A7 2.05943 0.00007 0.00000 -0.00041 -0.00041 2.05902 A8 2.11925 -0.00002 0.00000 -0.00088 -0.00087 2.11837 A9 2.08935 -0.00006 0.00000 0.00217 0.00215 2.09149 A10 2.05944 0.00007 0.00000 -0.00042 -0.00042 2.05902 A11 2.08934 -0.00006 0.00000 0.00217 0.00215 2.09149 A12 2.11925 -0.00002 0.00000 -0.00088 -0.00088 2.11838 A13 2.11874 0.00001 0.00000 0.00038 0.00038 2.11911 A14 2.04477 -0.00001 0.00000 -0.00030 -0.00030 2.04447 A15 2.11954 0.00000 0.00000 -0.00007 -0.00007 2.11948 A16 2.10472 -0.00008 0.00000 0.00005 0.00005 2.10477 A17 2.05579 0.00004 0.00000 -0.00014 -0.00014 2.05565 A18 2.12266 0.00004 0.00000 0.00009 0.00009 2.12275 A19 2.11441 -0.00002 0.00000 0.00094 0.00095 2.11536 A20 1.59847 -0.00017 0.00000 -0.00485 -0.00485 1.59362 A21 2.16660 -0.00018 0.00000 0.00037 0.00035 2.16696 A22 1.97442 0.00013 0.00000 0.00419 0.00418 1.97860 A23 1.95013 0.00010 0.00000 0.00090 0.00089 1.95102 A24 2.16659 -0.00018 0.00000 0.00038 0.00036 2.16695 A25 1.59848 -0.00017 0.00000 -0.00486 -0.00486 1.59363 A26 2.11441 -0.00002 0.00000 0.00095 0.00095 2.11536 A27 1.95013 0.00010 0.00000 0.00090 0.00089 1.95102 A28 1.97443 0.00013 0.00000 0.00417 0.00416 1.97859 A29 1.28228 0.00033 0.00000 -0.00391 -0.00392 1.27835 A30 1.19006 0.00015 0.00000 -0.00412 -0.00411 1.18595 A31 1.87407 -0.00011 0.00000 -0.00587 -0.00589 1.86818 A32 1.98050 0.00001 0.00000 0.00259 0.00259 1.98309 A33 1.87408 -0.00011 0.00000 -0.00588 -0.00590 1.86818 A34 1.98052 0.00001 0.00000 0.00255 0.00255 1.98307 A35 1.19007 0.00015 0.00000 -0.00412 -0.00412 1.18595 A36 1.47803 -0.00008 0.00000 -0.00557 -0.00558 1.47245 A37 2.43031 0.00004 0.00000 0.00141 0.00141 2.43171 A38 0.91544 0.00002 0.00000 -0.00361 -0.00359 0.91185 A39 2.23953 0.00002 0.00000 0.00558 0.00558 2.24511 A40 1.47803 -0.00008 0.00000 -0.00557 -0.00557 1.47245 A41 2.43028 0.00004 0.00000 0.00145 0.00145 2.43172 D1 0.02654 0.00000 0.00000 -0.00059 -0.00059 0.02595 D2 -3.13342 0.00001 0.00000 -0.00006 -0.00006 -3.13348 D3 -3.12018 -0.00001 0.00000 -0.00056 -0.00056 -3.12074 D4 0.00305 0.00000 0.00000 -0.00003 -0.00003 0.00302 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.13667 -0.00001 0.00000 0.00002 0.00002 3.13669 D7 -3.13666 0.00001 0.00000 -0.00003 -0.00003 -3.13669 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.02588 0.00000 0.00000 0.00059 0.00059 -0.02529 D10 -2.98067 0.00001 0.00000 -0.00497 -0.00497 -2.98563 D11 3.13332 -0.00001 0.00000 0.00008 0.00008 3.13340 D12 0.17854 0.00001 0.00000 -0.00548 -0.00548 0.17306 D13 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D14 -2.95808 0.00001 0.00000 -0.00515 -0.00515 -2.96323 D15 2.95810 -0.00001 0.00000 0.00512 0.00512 2.96323 D16 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D17 0.09616 0.00000 0.00000 -0.00194 -0.00194 0.09422 D18 2.16284 0.00003 0.00000 0.00011 0.00011 2.16295 D19 -2.67590 0.00030 0.00000 -0.00973 -0.00973 -2.68563 D20 -2.85549 0.00000 0.00000 -0.00731 -0.00732 -2.86280 D21 -0.78880 0.00004 0.00000 -0.00526 -0.00527 -0.79407 D22 0.65564 0.00030 0.00000 -0.01511 -0.01511 0.64053 D23 0.02587 0.00000 0.00000 -0.00057 -0.00057 0.02530 D24 -3.13334 0.00001 0.00000 -0.00006 -0.00006 -3.13340 D25 2.98064 -0.00001 0.00000 0.00499 0.00499 2.98564 D26 -0.17856 -0.00001 0.00000 0.00550 0.00550 -0.17306 D27 -0.65567 -0.00030 0.00000 0.01513 0.01514 -0.64054 D28 0.78880 -0.00004 0.00000 0.00528 0.00529 0.79408 D29 2.85550 0.00000 0.00000 0.00730 0.00730 2.86280 D30 2.67587 -0.00030 0.00000 0.00975 0.00975 2.68563 D31 -2.16284 -0.00003 0.00000 -0.00010 -0.00010 -2.16294 D32 -0.09614 0.00000 0.00000 0.00192 0.00192 -0.09422 D33 -0.02654 0.00000 0.00000 0.00059 0.00059 -0.02595 D34 3.12018 0.00001 0.00000 0.00056 0.00056 3.12074 D35 3.13342 -0.00001 0.00000 0.00006 0.00006 3.13348 D36 -0.00305 0.00000 0.00000 0.00003 0.00003 -0.00302 D37 0.87718 0.00014 0.00000 0.00305 0.00304 0.88022 D38 1.34478 0.00009 0.00000 0.00241 0.00240 1.34718 D39 2.68370 0.00012 0.00000 -0.00289 -0.00287 2.68083 D40 -1.02372 0.00002 0.00000 0.00206 0.00206 -1.02165 D41 3.05992 0.00007 0.00000 0.00289 0.00288 3.06280 D42 -2.75566 0.00003 0.00000 0.00225 0.00224 -2.75342 D43 -1.41674 0.00006 0.00000 -0.00305 -0.00304 -1.41978 D44 1.15903 -0.00005 0.00000 0.00191 0.00190 1.16093 D45 -0.87717 -0.00014 0.00000 -0.00305 -0.00305 -0.88022 D46 -2.68369 -0.00012 0.00000 0.00287 0.00286 -2.68083 D47 1.02368 -0.00002 0.00000 -0.00202 -0.00202 1.02167 D48 -1.34477 -0.00009 0.00000 -0.00241 -0.00241 -1.34718 D49 -3.05993 -0.00007 0.00000 -0.00289 -0.00288 -3.06280 D50 1.41675 -0.00006 0.00000 0.00304 0.00303 1.41977 D51 -1.15907 0.00005 0.00000 -0.00185 -0.00185 -1.16092 D52 2.75566 -0.00003 0.00000 -0.00225 -0.00224 2.75342 Item Value Threshold Converged? Maximum Force 0.001163 0.000450 NO RMS Force 0.000218 0.000300 YES Maximum Displacement 0.018981 0.001800 NO RMS Displacement 0.004002 0.001200 NO Predicted change in Energy= 2.302949D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.848650 0.723729 0.449441 2 6 0 -1.798960 1.413520 -0.058528 3 6 0 -0.654834 0.730173 -0.648383 4 6 0 -0.654726 -0.729818 -0.648773 5 6 0 -1.798749 -1.413650 -0.059282 6 6 0 -2.848542 -0.724286 0.449055 7 1 0 0.601263 2.466542 -0.766251 8 1 0 -3.714263 1.231360 0.873833 9 1 0 -1.781315 2.503273 -0.058433 10 6 0 0.484779 1.413969 -0.997671 11 6 0 0.484989 -1.413258 -0.998428 12 1 0 -1.780941 -2.503399 -0.059766 13 1 0 -3.714078 -1.232273 0.873177 14 1 0 1.175837 -1.091340 -1.771878 15 8 0 3.127632 0.000321 -0.194677 16 16 0 1.814927 0.000079 0.361433 17 8 0 1.430215 -0.000332 1.732310 18 1 0 1.175680 1.092566 -1.771287 19 1 0 0.601630 -2.465937 -0.767570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354878 0.000000 3 C 2.453179 1.457366 0.000000 4 C 2.851696 2.500311 1.459991 0.000000 5 C 2.435052 2.827171 2.500311 1.457366 0.000000 6 C 1.448015 2.435052 2.851697 2.453178 1.354878 7 H 4.051815 2.714921 2.146312 3.436281 4.616899 8 H 1.089534 2.137958 3.453756 3.940217 3.396465 9 H 2.136333 1.089895 2.181944 3.474273 3.916962 10 C 3.698961 2.469302 1.374153 2.452758 3.753732 11 C 4.216181 3.753732 2.452758 1.374154 2.469302 12 H 3.437099 3.916962 3.474273 2.181944 1.089895 13 H 2.180473 3.396465 3.940217 3.453756 2.137958 14 H 4.942188 4.249624 2.816293 2.177848 3.447467 15 O 6.054268 5.127083 3.878864 3.878858 5.127073 16 S 4.720208 3.903122 2.766312 2.766306 3.903112 17 O 4.525340 3.953942 3.247887 3.247874 3.953919 18 H 4.611171 3.447468 2.177848 2.816293 4.249624 19 H 4.853815 4.616900 3.436281 2.146312 2.714922 6 7 8 9 10 6 C 0.000000 7 H 4.853814 0.000000 8 H 2.180473 4.779050 0.000000 9 H 3.437099 2.485766 2.494628 0.000000 10 C 4.216180 1.083990 4.600850 2.684014 0.000000 11 C 3.698962 3.888480 5.304063 4.621572 2.827227 12 H 2.136333 5.556468 4.307873 5.006672 4.621572 13 H 1.089534 5.915330 2.463633 4.307873 5.304062 14 H 4.611171 3.741650 6.025595 4.960028 2.711739 15 O 6.054263 3.576519 7.033399 5.511904 3.102882 16 S 4.720203 2.971210 5.687754 4.401729 2.369714 17 O 4.525330 3.607692 5.359077 4.448452 3.216659 18 H 4.942189 1.796626 5.561246 3.696996 1.085875 19 H 4.051816 4.932480 5.915332 5.556469 3.888480 11 12 13 14 15 11 C 0.000000 12 H 2.684014 0.000000 13 H 4.600851 2.494628 0.000000 14 H 1.085876 3.696995 5.561245 0.000000 15 O 3.102867 5.511888 7.033392 2.736566 0.000000 16 S 2.369700 4.401713 5.687747 2.480049 1.425642 17 O 3.216635 4.448416 5.359062 3.678904 2.567977 18 H 2.711736 4.960027 6.025595 2.183905 2.736570 19 H 1.083990 2.485767 4.779051 1.796626 3.576496 16 17 18 19 16 S 0.000000 17 O 1.423835 0.000000 18 H 2.480052 3.678914 0.000000 19 H 2.971191 3.607654 3.741647 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 -2.852701 0.723995 0.446797 2 6 0 -1.801638 1.413584 -0.058602 3 6 0 -0.656022 0.730007 -0.645290 4 6 0 -0.656016 -0.729984 -0.645309 5 6 0 -1.801624 -1.413587 -0.058637 6 6 0 -2.852693 -0.724020 0.446779 7 1 0 0.600501 2.466259 -0.760315 8 1 0 -3.719384 1.231794 0.868795 9 1 0 -1.783916 2.503335 -0.058738 10 6 0 0.484548 1.413635 -0.991772 11 6 0 0.484561 -1.413592 -0.991810 12 1 0 -1.783891 -2.503337 -0.058798 13 1 0 -3.719371 -1.231839 0.868766 14 1 0 1.177451 -1.091919 -1.763533 15 8 0 3.125194 0.000007 -0.181513 16 16 0 1.811039 -0.000002 0.371164 17 8 0 1.422745 -0.000038 1.741031 18 1 0 1.177446 1.091987 -1.763497 19 1 0 0.600525 -2.466221 -0.760381 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0039720 0.7010199 0.6546271 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 337.6919388079 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: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 3\Chelotropic\chelo_PM6_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000014 -0.000326 -0.000001 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400104774957E-02 A.U. after 16 cycles NFock= 15 Conv=0.28D-08 -V/T= 1.0001 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 0.000035836 0.000079453 -0.000013421 2 6 -0.000070923 0.000006990 0.000059845 3 6 0.000190708 0.000157208 -0.000080360 4 6 0.000190873 -0.000157302 -0.000080569 5 6 -0.000070930 -0.000007024 0.000059818 6 6 0.000035876 -0.000079442 -0.000013462 7 1 0.000011725 -0.000007832 0.000009249 8 1 -0.000002188 0.000000882 -0.000001171 9 1 -0.000000710 0.000001315 -0.000001390 10 6 -0.000313030 0.000010412 -0.000108405 11 6 -0.000313241 -0.000010343 -0.000108473 12 1 -0.000000711 -0.000001315 -0.000001396 13 1 -0.000002190 -0.000000883 -0.000001170 14 1 0.000035044 0.000013780 0.000049722 15 8 0.000029001 0.000000077 0.000001868 16 16 0.000218621 -0.000000098 0.000148858 17 8 -0.000020526 0.000000128 0.000021529 18 1 0.000035099 -0.000013830 0.000049711 19 1 0.000011666 0.000007826 0.000009220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000313241 RMS 0.000090610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000171512 RMS 0.000036844 Search for a saddle point. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.04079 0.00524 0.00596 0.00701 0.00830 Eigenvalues --- 0.00863 0.01058 0.01399 0.01586 0.01609 Eigenvalues --- 0.01739 0.01967 0.02113 0.02226 0.02305 Eigenvalues --- 0.02551 0.02864 0.03020 0.03205 0.03510 Eigenvalues --- 0.03614 0.04361 0.06525 0.07899 0.10245 Eigenvalues --- 0.10354 0.10916 0.11042 0.11053 0.11465 Eigenvalues --- 0.14753 0.14853 0.15953 0.22823 0.23453 Eigenvalues --- 0.25900 0.26182 0.26975 0.27099 0.27502 Eigenvalues --- 0.27976 0.30257 0.36508 0.38662 0.42338 Eigenvalues --- 0.49912 0.52523 0.57229 0.61182 0.64361 Eigenvalues --- 0.70754 Eigenvectors required to have negative eigenvalues: R14 R17 D27 D22 D30 1 -0.52576 -0.52573 -0.29723 0.29721 -0.24559 D19 R22 R19 A29 R9 1 0.24558 -0.11095 -0.11095 0.10978 0.09203 RFO step: Lambda0=1.908603330D-06 Lambda=-5.75270916D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00065238 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56035 -0.00004 0.00000 0.00006 0.00006 2.56041 R2 2.73635 0.00007 0.00000 -0.00006 -0.00006 2.73629 R3 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R4 2.75402 0.00006 0.00000 -0.00011 -0.00011 2.75391 R5 2.05960 0.00000 0.00000 -0.00001 -0.00001 2.05960 R6 2.75898 0.00010 0.00000 -0.00027 -0.00027 2.75871 R7 2.59677 -0.00017 0.00000 0.00025 0.00025 2.59702 R8 2.75402 0.00006 0.00000 -0.00011 -0.00011 2.75391 R9 2.59677 -0.00017 0.00000 0.00025 0.00025 2.59702 R10 2.56035 -0.00004 0.00000 0.00006 0.00006 2.56041 R11 2.05960 0.00000 0.00000 -0.00001 -0.00001 2.05960 R12 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R13 2.04844 0.00000 0.00000 0.00003 0.00003 2.04847 R14 4.47811 0.00014 0.00000 -0.00317 -0.00317 4.47494 R15 2.05201 0.00000 0.00000 0.00003 0.00003 2.05203 R16 2.05201 0.00000 0.00000 0.00003 0.00003 2.05203 R17 4.47808 0.00014 0.00000 -0.00315 -0.00315 4.47494 R18 2.04845 0.00000 0.00000 0.00003 0.00003 2.04847 R19 4.68661 0.00000 0.00000 -0.00132 -0.00132 4.68529 R20 2.69407 0.00003 0.00000 0.00014 0.00014 2.69421 R21 2.69066 0.00003 0.00000 0.00018 0.00018 2.69084 R22 4.68662 0.00000 0.00000 -0.00133 -0.00133 4.68529 A1 2.10477 0.00001 0.00000 -0.00001 -0.00001 2.10477 A2 2.12275 -0.00001 0.00000 -0.00002 -0.00002 2.12273 A3 2.05565 -0.00001 0.00000 0.00003 0.00003 2.05568 A4 2.11911 0.00000 0.00000 -0.00007 -0.00007 2.11904 A5 2.11948 0.00000 0.00000 0.00001 0.00001 2.11949 A6 2.04447 0.00000 0.00000 0.00006 0.00006 2.04452 A7 2.05902 -0.00001 0.00000 0.00007 0.00007 2.05909 A8 2.11837 0.00000 0.00000 0.00014 0.00014 2.11851 A9 2.09149 0.00001 0.00000 -0.00033 -0.00033 2.09116 A10 2.05902 -0.00001 0.00000 0.00007 0.00007 2.05909 A11 2.09149 0.00001 0.00000 -0.00033 -0.00033 2.09116 A12 2.11838 0.00000 0.00000 0.00014 0.00014 2.11851 A13 2.11911 0.00000 0.00000 -0.00007 -0.00007 2.11904 A14 2.04447 0.00000 0.00000 0.00006 0.00006 2.04452 A15 2.11948 0.00000 0.00000 0.00001 0.00001 2.11949 A16 2.10477 0.00001 0.00000 -0.00001 -0.00001 2.10477 A17 2.05565 -0.00001 0.00000 0.00003 0.00003 2.05568 A18 2.12275 -0.00001 0.00000 -0.00002 -0.00002 2.12273 A19 2.11536 0.00000 0.00000 -0.00015 -0.00015 2.11521 A20 1.59362 0.00003 0.00000 0.00076 0.00076 1.59438 A21 2.16696 0.00003 0.00000 -0.00006 -0.00006 2.16690 A22 1.97860 -0.00003 0.00000 -0.00069 -0.00069 1.97792 A23 1.95102 -0.00002 0.00000 -0.00011 -0.00011 1.95092 A24 2.16695 0.00003 0.00000 -0.00006 -0.00006 2.16690 A25 1.59363 0.00003 0.00000 0.00076 0.00076 1.59438 A26 2.11536 0.00000 0.00000 -0.00015 -0.00015 2.11521 A27 1.95102 -0.00002 0.00000 -0.00011 -0.00011 1.95092 A28 1.97859 -0.00003 0.00000 -0.00068 -0.00068 1.97792 A29 1.27835 -0.00006 0.00000 0.00062 0.00062 1.27898 A30 1.18595 -0.00002 0.00000 0.00065 0.00065 1.18660 A31 1.86818 0.00002 0.00000 0.00120 0.00120 1.86939 A32 1.98309 -0.00001 0.00000 -0.00067 -0.00067 1.98241 A33 1.86818 0.00002 0.00000 0.00120 0.00120 1.86939 A34 1.98307 -0.00001 0.00000 -0.00066 -0.00066 1.98241 A35 1.18595 -0.00002 0.00000 0.00065 0.00065 1.18660 A36 1.47245 0.00002 0.00000 0.00119 0.00119 1.47364 A37 2.43171 -0.00001 0.00000 -0.00047 -0.00047 2.43125 A38 0.91185 0.00000 0.00000 0.00056 0.00056 0.91241 A39 2.24511 0.00000 0.00000 -0.00089 -0.00089 2.24422 A40 1.47245 0.00002 0.00000 0.00119 0.00119 1.47364 A41 2.43172 -0.00001 0.00000 -0.00048 -0.00048 2.43125 D1 0.02595 0.00000 0.00000 0.00005 0.00005 0.02600 D2 -3.13348 0.00000 0.00000 -0.00001 -0.00001 -3.13348 D3 -3.12074 0.00000 0.00000 0.00006 0.00006 -3.12068 D4 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.13669 0.00000 0.00000 0.00001 0.00001 3.13669 D7 -3.13669 0.00000 0.00000 -0.00001 -0.00001 -3.13669 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.02529 0.00000 0.00000 -0.00005 -0.00005 -0.02534 D10 -2.98563 0.00000 0.00000 0.00077 0.00077 -2.98486 D11 3.13340 0.00000 0.00000 0.00000 0.00000 3.13340 D12 0.17306 0.00000 0.00000 0.00082 0.00082 0.17388 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -2.96323 0.00000 0.00000 0.00076 0.00076 -2.96247 D15 2.96323 0.00000 0.00000 -0.00076 -0.00076 2.96247 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.09422 0.00000 0.00000 0.00039 0.00039 0.09461 D18 2.16295 0.00000 0.00000 0.00004 0.00004 2.16298 D19 -2.68563 -0.00006 0.00000 0.00150 0.00150 -2.68413 D20 -2.86280 0.00000 0.00000 0.00119 0.00119 -2.86162 D21 -0.79407 0.00000 0.00000 0.00083 0.00083 -0.79325 D22 0.64053 -0.00006 0.00000 0.00230 0.00230 0.64283 D23 0.02530 0.00000 0.00000 0.00005 0.00005 0.02534 D24 -3.13340 0.00000 0.00000 -0.00001 -0.00001 -3.13340 D25 2.98564 0.00000 0.00000 -0.00077 -0.00077 2.98486 D26 -0.17306 0.00000 0.00000 -0.00083 -0.00083 -0.17388 D27 -0.64054 0.00006 0.00000 -0.00229 -0.00229 -0.64283 D28 0.79408 0.00000 0.00000 -0.00084 -0.00084 0.79325 D29 2.86280 0.00000 0.00000 -0.00119 -0.00119 2.86162 D30 2.68563 0.00006 0.00000 -0.00150 -0.00150 2.68413 D31 -2.16294 0.00000 0.00000 -0.00004 -0.00004 -2.16298 D32 -0.09422 0.00000 0.00000 -0.00039 -0.00039 -0.09461 D33 -0.02595 0.00000 0.00000 -0.00005 -0.00005 -0.02600 D34 3.12074 0.00000 0.00000 -0.00006 -0.00006 3.12068 D35 3.13348 0.00000 0.00000 0.00001 0.00001 3.13348 D36 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D37 0.88022 -0.00003 0.00000 -0.00048 -0.00048 0.87974 D38 1.34718 -0.00002 0.00000 -0.00037 -0.00037 1.34681 D39 2.68083 -0.00002 0.00000 0.00068 0.00068 2.68151 D40 -1.02165 0.00000 0.00000 -0.00009 -0.00009 -1.02174 D41 3.06280 -0.00001 0.00000 -0.00046 -0.00046 3.06235 D42 -2.75342 0.00000 0.00000 -0.00035 -0.00035 -2.75377 D43 -1.41978 -0.00001 0.00000 0.00070 0.00070 -1.41907 D44 1.16093 0.00001 0.00000 -0.00006 -0.00007 1.16087 D45 -0.88022 0.00003 0.00000 0.00048 0.00048 -0.87974 D46 -2.68083 0.00002 0.00000 -0.00068 -0.00068 -2.68151 D47 1.02167 0.00000 0.00000 0.00007 0.00007 1.02173 D48 -1.34718 0.00002 0.00000 0.00037 0.00037 -1.34681 D49 -3.06280 0.00001 0.00000 0.00046 0.00046 -3.06235 D50 1.41977 0.00001 0.00000 -0.00070 -0.00070 1.41907 D51 -1.16092 -0.00001 0.00000 0.00005 0.00005 -1.16087 D52 2.75342 0.00000 0.00000 0.00035 0.00035 2.75377 Item Value Threshold Converged? Maximum Force 0.000172 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.002933 0.001800 NO RMS Displacement 0.000652 0.001200 YES Predicted change in Energy= 6.667101D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.848753 0.723713 0.449414 2 6 0 -1.799050 1.413513 -0.058604 3 6 0 -0.655067 0.730098 -0.648511 4 6 0 -0.654961 -0.729747 -0.648903 5 6 0 -1.798844 -1.413646 -0.059363 6 6 0 -2.848648 -0.724271 0.449025 7 1 0 0.602088 2.465869 -0.764699 8 1 0 -3.714341 1.231371 0.873825 9 1 0 -1.781389 2.503262 -0.058520 10 6 0 0.485108 1.413560 -0.997133 11 6 0 0.485315 -1.412855 -0.997891 12 1 0 -1.781024 -2.503392 -0.059865 13 1 0 -3.714162 -1.232283 0.873163 14 1 0 1.175485 -1.091655 -1.772263 15 8 0 3.128083 0.000328 -0.194607 16 16 0 1.814680 0.000084 0.360039 17 8 0 1.429601 -0.000311 1.730912 18 1 0 1.175326 1.092875 -1.771676 19 1 0 0.602447 -2.465273 -0.766023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354911 0.000000 3 C 2.453108 1.457306 0.000000 4 C 2.851591 2.500192 1.459846 0.000000 5 C 2.435050 2.827160 2.500192 1.457306 0.000000 6 C 1.447984 2.435050 2.851591 2.453107 1.354911 7 H 4.051849 2.715048 2.146355 3.435920 4.616558 8 H 1.089534 2.137976 3.453684 3.940113 3.396481 9 H 2.136366 1.089891 2.181925 3.474153 3.916947 10 C 3.699056 2.469456 1.374284 2.452506 3.753524 11 C 4.216115 3.753524 2.452506 1.374284 2.469456 12 H 3.437094 3.916947 3.474153 2.181925 1.089891 13 H 2.180463 3.396481 3.940113 3.453684 2.137976 14 H 4.942257 4.249747 2.816474 2.177946 3.447367 15 O 6.054801 5.127595 3.879539 3.879538 5.127594 16 S 4.720089 3.902831 2.765818 2.765817 3.902831 17 O 4.524462 3.952904 3.246689 3.246690 3.952905 18 H 4.611154 3.447367 2.177946 2.816474 4.249748 19 H 4.853627 4.616558 3.435920 2.146355 2.715048 6 7 8 9 10 6 C 0.000000 7 H 4.853627 0.000000 8 H 2.180463 4.779153 0.000000 9 H 3.437094 2.486172 2.494650 0.000000 10 C 4.216115 1.084004 4.600984 2.684298 0.000000 11 C 3.699056 3.887482 5.303995 4.621292 2.826415 12 H 2.136366 5.556039 4.307893 5.006654 4.621292 13 H 1.089534 5.915145 2.463655 4.307893 5.303995 14 H 4.611154 3.741650 6.025664 4.960186 2.711742 15 O 6.054801 3.575549 7.033902 5.512360 3.102674 16 S 4.720089 2.969093 5.687717 4.401455 2.368035 17 O 4.524462 3.604844 5.358337 4.447516 3.214549 18 H 4.942257 1.796585 5.561178 3.696790 1.085890 19 H 4.051849 4.931142 5.915145 5.556039 3.887482 11 12 13 14 15 11 C 0.000000 12 H 2.684298 0.000000 13 H 4.600984 2.494650 0.000000 14 H 1.085890 3.696790 5.561178 0.000000 15 O 3.102673 5.512359 7.033902 2.737529 0.000000 16 S 2.368034 4.401455 5.687717 2.479350 1.425713 17 O 3.214549 4.447517 5.358337 3.678022 2.567580 18 H 2.711742 4.960186 6.025665 2.184530 2.737529 19 H 1.084004 2.486172 4.779153 1.796585 3.575547 16 17 18 19 16 S 0.000000 17 O 1.423931 0.000000 18 H 2.479350 3.678021 0.000000 19 H 2.969092 3.604844 3.741650 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 -2.852833 0.723992 0.446448 2 6 0 -1.801645 1.413580 -0.058781 3 6 0 -0.656046 0.729923 -0.645263 4 6 0 -0.656046 -0.729923 -0.645262 5 6 0 -1.801644 -1.413580 -0.058781 6 6 0 -2.852832 -0.723992 0.446448 7 1 0 0.601560 2.465571 -0.758357 8 1 0 -3.719582 1.231827 0.868269 9 1 0 -1.783904 2.503327 -0.058940 10 6 0 0.485162 1.413208 -0.990838 11 6 0 0.485163 -1.413207 -0.990837 12 1 0 -1.783903 -2.503327 -0.058940 13 1 0 -3.719582 -1.231828 0.868269 14 1 0 1.177547 -1.092265 -1.763338 15 8 0 3.125750 0.000000 -0.180452 16 16 0 1.810782 0.000000 0.370472 17 8 0 1.421822 0.000001 1.740250 18 1 0 1.177547 1.092265 -1.763338 19 1 0 0.601561 -2.465571 -0.758356 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052789 0.7011206 0.6546371 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 337.7117151473 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: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 3\Chelotropic\chelo_PM6_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000008 0.000066 0.000001 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400173710295E-02 A.U. after 12 cycles NFock= 11 Conv=0.62D-08 -V/T= 1.0001 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 0.000001082 0.000002610 -0.000000371 2 6 -0.000002273 0.000000413 0.000002112 3 6 0.000005996 0.000005160 -0.000002675 4 6 0.000006099 -0.000005192 -0.000002700 5 6 -0.000002279 -0.000000417 0.000002122 6 6 0.000001093 -0.000002608 -0.000000374 7 1 0.000000504 -0.000000371 0.000000556 8 1 -0.000000079 0.000000034 -0.000000042 9 1 -0.000000051 0.000000055 -0.000000095 10 6 -0.000009176 0.000000324 -0.000004181 11 6 -0.000009302 -0.000000330 -0.000004229 12 1 -0.000000051 -0.000000052 -0.000000096 13 1 -0.000000082 -0.000000035 -0.000000042 14 1 0.000000830 0.000000170 0.000001589 15 8 0.000000897 -0.000000011 -0.000000182 16 16 0.000005502 0.000000053 0.000005323 17 8 -0.000000048 -0.000000025 0.000001157 18 1 0.000000818 -0.000000181 0.000001559 19 1 0.000000518 0.000000401 0.000000569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009302 RMS 0.000002816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005295 RMS 0.000001150 Search for a saddle point. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03914 0.00524 0.00596 0.00698 0.00831 Eigenvalues --- 0.00863 0.01058 0.01399 0.01506 0.01609 Eigenvalues --- 0.01740 0.01967 0.02135 0.02226 0.02306 Eigenvalues --- 0.02551 0.02864 0.03023 0.03212 0.03510 Eigenvalues --- 0.03609 0.04343 0.06523 0.07898 0.10259 Eigenvalues --- 0.10354 0.10916 0.11042 0.11054 0.11465 Eigenvalues --- 0.14753 0.14854 0.15953 0.22823 0.23455 Eigenvalues --- 0.25901 0.26182 0.26977 0.27099 0.27502 Eigenvalues --- 0.27976 0.30261 0.36546 0.38662 0.42339 Eigenvalues --- 0.49912 0.52524 0.57229 0.61210 0.64361 Eigenvalues --- 0.70755 Eigenvectors required to have negative eigenvalues: R17 R14 D27 D22 D30 1 -0.52678 -0.52664 -0.29568 0.29561 -0.24154 D19 R19 R22 A29 R9 1 0.24149 -0.11659 -0.11654 0.10926 0.09025 RFO step: Lambda0=1.847222365D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002111 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R2 2.73629 0.00000 0.00000 0.00000 0.00000 2.73629 R3 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R4 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R5 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R6 2.75871 0.00000 0.00000 -0.00001 -0.00001 2.75870 R7 2.59702 -0.00001 0.00000 0.00001 0.00001 2.59703 R8 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R9 2.59702 -0.00001 0.00000 0.00001 0.00001 2.59703 R10 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R11 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R12 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R13 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R14 4.47494 0.00000 0.00000 -0.00010 -0.00010 4.47484 R15 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R16 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R17 4.47494 0.00000 0.00000 -0.00010 -0.00010 4.47484 R18 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R19 4.68529 0.00000 0.00000 -0.00003 -0.00003 4.68527 R20 2.69421 0.00000 0.00000 0.00001 0.00001 2.69421 R21 2.69084 0.00000 0.00000 0.00001 0.00001 2.69085 R22 4.68529 0.00000 0.00000 -0.00003 -0.00003 4.68527 A1 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A2 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A3 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A4 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A5 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A6 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A7 2.05909 0.00000 0.00000 0.00000 0.00000 2.05910 A8 2.11851 0.00000 0.00000 0.00000 0.00000 2.11851 A9 2.09116 0.00000 0.00000 -0.00001 -0.00001 2.09115 A10 2.05909 0.00000 0.00000 0.00000 0.00000 2.05910 A11 2.09116 0.00000 0.00000 -0.00001 -0.00001 2.09115 A12 2.11851 0.00000 0.00000 0.00000 0.00000 2.11851 A13 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A14 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A15 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A16 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A17 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A18 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A19 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 A20 1.59438 0.00000 0.00000 0.00002 0.00002 1.59440 A21 2.16690 0.00000 0.00000 0.00000 0.00000 2.16689 A22 1.97792 0.00000 0.00000 -0.00003 -0.00003 1.97788 A23 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A24 2.16690 0.00000 0.00000 0.00000 0.00000 2.16689 A25 1.59438 0.00000 0.00000 0.00002 0.00002 1.59440 A26 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 A27 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A28 1.97792 0.00000 0.00000 -0.00003 -0.00003 1.97788 A29 1.27898 0.00000 0.00000 0.00002 0.00002 1.27900 A30 1.18660 0.00000 0.00000 0.00002 0.00002 1.18662 A31 1.86939 0.00000 0.00000 0.00002 0.00002 1.86940 A32 1.98241 0.00000 0.00000 0.00001 0.00001 1.98242 A33 1.86939 0.00000 0.00000 0.00002 0.00002 1.86940 A34 1.98241 0.00000 0.00000 0.00000 0.00000 1.98242 A35 1.18660 0.00000 0.00000 0.00002 0.00002 1.18662 A36 1.47364 0.00000 0.00000 0.00001 0.00001 1.47366 A37 2.43125 0.00000 0.00000 0.00001 0.00001 2.43125 A38 0.91241 0.00000 0.00000 0.00002 0.00002 0.91243 A39 2.24422 0.00000 0.00000 -0.00003 -0.00003 2.24419 A40 1.47364 0.00000 0.00000 0.00001 0.00001 1.47366 A41 2.43125 0.00000 0.00000 0.00001 0.00001 2.43126 D1 0.02600 0.00000 0.00000 0.00000 0.00000 0.02600 D2 -3.13348 0.00000 0.00000 0.00000 0.00000 -3.13349 D3 -3.12068 0.00000 0.00000 0.00000 0.00000 -3.12068 D4 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.13669 0.00000 0.00000 0.00000 0.00000 3.13670 D7 -3.13669 0.00000 0.00000 0.00000 0.00000 -3.13670 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.02534 0.00000 0.00000 0.00000 0.00000 -0.02534 D10 -2.98486 0.00000 0.00000 0.00003 0.00003 -2.98483 D11 3.13340 0.00000 0.00000 0.00000 0.00000 3.13341 D12 0.17388 0.00000 0.00000 0.00004 0.00004 0.17392 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -2.96247 0.00000 0.00000 0.00003 0.00003 -2.96244 D15 2.96247 0.00000 0.00000 -0.00003 -0.00003 2.96244 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.09461 0.00000 0.00000 0.00002 0.00002 0.09463 D18 2.16298 0.00000 0.00000 -0.00001 -0.00001 2.16298 D19 -2.68413 0.00000 0.00000 0.00005 0.00005 -2.68408 D20 -2.86162 0.00000 0.00000 0.00005 0.00005 -2.86157 D21 -0.79325 0.00000 0.00000 0.00002 0.00002 -0.79322 D22 0.64283 0.00000 0.00000 0.00008 0.00008 0.64290 D23 0.02534 0.00000 0.00000 0.00000 0.00000 0.02534 D24 -3.13340 0.00000 0.00000 0.00000 0.00000 -3.13341 D25 2.98486 0.00000 0.00000 -0.00003 -0.00003 2.98483 D26 -0.17388 0.00000 0.00000 -0.00004 -0.00004 -0.17392 D27 -0.64283 0.00000 0.00000 -0.00008 -0.00008 -0.64290 D28 0.79325 0.00000 0.00000 -0.00002 -0.00002 0.79322 D29 2.86162 0.00000 0.00000 -0.00005 -0.00005 2.86157 D30 2.68413 0.00000 0.00000 -0.00004 -0.00004 2.68408 D31 -2.16298 0.00000 0.00000 0.00001 0.00001 -2.16298 D32 -0.09461 0.00000 0.00000 -0.00002 -0.00002 -0.09463 D33 -0.02600 0.00000 0.00000 0.00000 0.00000 -0.02600 D34 3.12068 0.00000 0.00000 0.00000 0.00000 3.12068 D35 3.13348 0.00000 0.00000 0.00000 0.00000 3.13349 D36 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D37 0.87974 0.00000 0.00000 -0.00001 -0.00001 0.87973 D38 1.34681 0.00000 0.00000 -0.00001 -0.00001 1.34680 D39 2.68151 0.00000 0.00000 0.00001 0.00001 2.68151 D40 -1.02174 0.00000 0.00000 -0.00002 -0.00002 -1.02176 D41 3.06235 0.00000 0.00000 -0.00002 -0.00002 3.06233 D42 -2.75377 0.00000 0.00000 -0.00001 -0.00001 -2.75379 D43 -1.41907 0.00000 0.00000 0.00000 0.00000 -1.41907 D44 1.16087 0.00000 0.00000 -0.00003 -0.00003 1.16084 D45 -0.87974 0.00000 0.00000 0.00001 0.00001 -0.87973 D46 -2.68151 0.00000 0.00000 -0.00001 -0.00001 -2.68151 D47 1.02173 0.00000 0.00000 0.00002 0.00002 1.02176 D48 -1.34681 0.00000 0.00000 0.00001 0.00001 -1.34680 D49 -3.06235 0.00000 0.00000 0.00002 0.00002 -3.06233 D50 1.41907 0.00000 0.00000 0.00000 0.00000 1.41907 D51 -1.16087 0.00000 0.00000 0.00003 0.00003 -1.16084 D52 2.75377 0.00000 0.00000 0.00001 0.00001 2.75379 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000107 0.001800 YES RMS Displacement 0.000021 0.001200 YES Predicted change in Energy= 6.502184D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3549 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0895 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0899 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4598 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4573 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3743 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0899 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0895 -DE/DX = 0.0 ! ! R13 R(7,10) 1.084 -DE/DX = 0.0 ! ! R14 R(10,16) 2.368 -DE/DX = 0.0 ! ! R15 R(10,18) 1.0859 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0859 -DE/DX = 0.0 ! ! R17 R(11,16) 2.368 -DE/DX = 0.0 ! ! R18 R(11,19) 1.084 -DE/DX = 0.0 ! ! R19 R(14,16) 2.4793 -DE/DX = 0.0 ! ! R20 R(15,16) 1.4257 -DE/DX = 0.0 ! ! R21 R(16,17) 1.4239 -DE/DX = 0.0 ! ! R22 R(16,18) 2.4794 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.5942 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.6235 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.7816 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.4123 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.4376 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.1426 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.9774 -DE/DX = 0.0 ! ! A8 A(2,3,10) 121.3817 -DE/DX = 0.0 ! ! A9 A(4,3,10) 119.8145 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.9774 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.8145 -DE/DX = 0.0 ! ! A12 A(5,4,11) 121.3817 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.4123 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.1426 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.4376 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.5942 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.7816 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.6235 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.1927 -DE/DX = 0.0 ! ! A20 A(3,10,16) 91.3514 -DE/DX = 0.0 ! ! A21 A(3,10,18) 124.154 -DE/DX = 0.0 ! ! A22 A(7,10,16) 113.3262 -DE/DX = 0.0 ! ! A23 A(7,10,18) 111.7794 -DE/DX = 0.0 ! ! A24 A(4,11,14) 124.154 -DE/DX = 0.0 ! ! A25 A(4,11,16) 91.3514 -DE/DX = 0.0 ! ! A26 A(4,11,19) 121.1927 -DE/DX = 0.0 ! ! A27 A(14,11,19) 111.7794 -DE/DX = 0.0 ! ! A28 A(16,11,19) 113.3262 -DE/DX = 0.0 ! ! A29 A(10,16,11) 73.28 -DE/DX = 0.0 ! ! A30 A(10,16,14) 67.9871 -DE/DX = 0.0 ! ! A31 A(10,16,15) 107.1079 -DE/DX = 0.0 ! ! A32 A(10,16,17) 113.5839 -DE/DX = 0.0 ! ! A33 A(11,16,15) 107.1079 -DE/DX = 0.0 ! ! A34 A(11,16,17) 113.584 -DE/DX = 0.0 ! ! A35 A(11,16,18) 67.9871 -DE/DX = 0.0 ! ! A36 A(14,16,15) 84.4335 -DE/DX = 0.0 ! ! A37 A(14,16,17) 139.3002 -DE/DX = 0.0 ! ! A38 A(14,16,18) 52.2773 -DE/DX = 0.0 ! ! A39 A(15,16,17) 128.5843 -DE/DX = 0.0 ! ! A40 A(15,16,18) 84.4335 -DE/DX = 0.0 ! ! A41 A(17,16,18) 139.3001 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.4898 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.5353 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -178.8018 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.1731 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.7193 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7193 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.4521 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -171.0201 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.5307 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 9.9627 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -169.7372 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 169.7372 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.0 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 5.4209 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) 123.9299 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) -153.7892 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -163.9587 -DE/DX = 0.0 ! ! D21 D(4,3,10,16) -45.4497 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) 36.8312 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 1.4521 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.5307 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 171.0201 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -9.9627 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -36.8313 -DE/DX = 0.0 ! ! D28 D(3,4,11,16) 45.4497 -DE/DX = 0.0 ! ! D29 D(3,4,11,19) 163.9587 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 153.7892 -DE/DX = 0.0 ! ! D31 D(5,4,11,16) -123.9299 -DE/DX = 0.0 ! ! D32 D(5,4,11,19) -5.4209 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -1.4898 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 178.8018 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.5353 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.1731 -DE/DX = 0.0 ! ! D37 D(3,10,16,11) 50.4056 -DE/DX = 0.0 ! ! D38 D(3,10,16,14) 77.1664 -DE/DX = 0.0 ! ! D39 D(3,10,16,15) 153.639 -DE/DX = 0.0 ! ! D40 D(3,10,16,17) -58.5411 -DE/DX = 0.0 ! ! D41 D(7,10,16,11) 175.4595 -DE/DX = 0.0 ! ! D42 D(7,10,16,14) -157.7796 -DE/DX = 0.0 ! ! D43 D(7,10,16,15) -81.307 -DE/DX = 0.0 ! ! D44 D(7,10,16,17) 66.5128 -DE/DX = 0.0 ! ! D45 D(4,11,16,10) -50.4056 -DE/DX = 0.0 ! ! D46 D(4,11,16,15) -153.639 -DE/DX = 0.0 ! ! D47 D(4,11,16,17) 58.5411 -DE/DX = 0.0 ! ! D48 D(4,11,16,18) -77.1664 -DE/DX = 0.0 ! ! D49 D(19,11,16,10) -175.4595 -DE/DX = 0.0 ! ! D50 D(19,11,16,15) 81.307 -DE/DX = 0.0 ! ! D51 D(19,11,16,17) -66.5129 -DE/DX = 0.0 ! ! D52 D(19,11,16,18) 157.7796 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.848753 0.723713 0.449414 2 6 0 -1.799050 1.413513 -0.058604 3 6 0 -0.655067 0.730098 -0.648511 4 6 0 -0.654961 -0.729747 -0.648903 5 6 0 -1.798844 -1.413646 -0.059363 6 6 0 -2.848648 -0.724271 0.449025 7 1 0 0.602088 2.465869 -0.764699 8 1 0 -3.714341 1.231371 0.873825 9 1 0 -1.781389 2.503262 -0.058520 10 6 0 0.485108 1.413560 -0.997133 11 6 0 0.485315 -1.412855 -0.997891 12 1 0 -1.781024 -2.503392 -0.059865 13 1 0 -3.714162 -1.232283 0.873163 14 1 0 1.175485 -1.091655 -1.772263 15 8 0 3.128083 0.000328 -0.194607 16 16 0 1.814680 0.000084 0.360039 17 8 0 1.429601 -0.000311 1.730912 18 1 0 1.175326 1.092875 -1.771676 19 1 0 0.602447 -2.465273 -0.766023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354911 0.000000 3 C 2.453108 1.457306 0.000000 4 C 2.851591 2.500192 1.459846 0.000000 5 C 2.435050 2.827160 2.500192 1.457306 0.000000 6 C 1.447984 2.435050 2.851591 2.453107 1.354911 7 H 4.051849 2.715048 2.146355 3.435920 4.616558 8 H 1.089534 2.137976 3.453684 3.940113 3.396481 9 H 2.136366 1.089891 2.181925 3.474153 3.916947 10 C 3.699056 2.469456 1.374284 2.452506 3.753524 11 C 4.216115 3.753524 2.452506 1.374284 2.469456 12 H 3.437094 3.916947 3.474153 2.181925 1.089891 13 H 2.180463 3.396481 3.940113 3.453684 2.137976 14 H 4.942257 4.249747 2.816474 2.177946 3.447367 15 O 6.054801 5.127595 3.879539 3.879538 5.127594 16 S 4.720089 3.902831 2.765818 2.765817 3.902831 17 O 4.524462 3.952904 3.246689 3.246690 3.952905 18 H 4.611154 3.447367 2.177946 2.816474 4.249748 19 H 4.853627 4.616558 3.435920 2.146355 2.715048 6 7 8 9 10 6 C 0.000000 7 H 4.853627 0.000000 8 H 2.180463 4.779153 0.000000 9 H 3.437094 2.486172 2.494650 0.000000 10 C 4.216115 1.084004 4.600984 2.684298 0.000000 11 C 3.699056 3.887482 5.303995 4.621292 2.826415 12 H 2.136366 5.556039 4.307893 5.006654 4.621292 13 H 1.089534 5.915145 2.463655 4.307893 5.303995 14 H 4.611154 3.741650 6.025664 4.960186 2.711742 15 O 6.054801 3.575549 7.033902 5.512360 3.102674 16 S 4.720089 2.969093 5.687717 4.401455 2.368035 17 O 4.524462 3.604844 5.358337 4.447516 3.214549 18 H 4.942257 1.796585 5.561178 3.696790 1.085890 19 H 4.051849 4.931142 5.915145 5.556039 3.887482 11 12 13 14 15 11 C 0.000000 12 H 2.684298 0.000000 13 H 4.600984 2.494650 0.000000 14 H 1.085890 3.696790 5.561178 0.000000 15 O 3.102673 5.512359 7.033902 2.737529 0.000000 16 S 2.368034 4.401455 5.687717 2.479350 1.425713 17 O 3.214549 4.447517 5.358337 3.678022 2.567580 18 H 2.711742 4.960186 6.025665 2.184530 2.737529 19 H 1.084004 2.486172 4.779153 1.796585 3.575547 16 17 18 19 16 S 0.000000 17 O 1.423931 0.000000 18 H 2.479350 3.678021 0.000000 19 H 2.969092 3.604844 3.741650 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 -2.852833 0.723992 0.446448 2 6 0 -1.801645 1.413580 -0.058781 3 6 0 -0.656046 0.729923 -0.645263 4 6 0 -0.656046 -0.729923 -0.645262 5 6 0 -1.801644 -1.413580 -0.058781 6 6 0 -2.852832 -0.723992 0.446448 7 1 0 0.601560 2.465571 -0.758357 8 1 0 -3.719582 1.231827 0.868269 9 1 0 -1.783904 2.503327 -0.058940 10 6 0 0.485162 1.413208 -0.990838 11 6 0 0.485163 -1.413207 -0.990837 12 1 0 -1.783903 -2.503327 -0.058940 13 1 0 -3.719582 -1.231828 0.868269 14 1 0 1.177547 -1.092265 -1.763338 15 8 0 3.125750 0.000000 -0.180452 16 16 0 1.810782 0.000000 0.370472 17 8 0 1.421822 0.000001 1.740250 18 1 0 1.177547 1.092265 -1.763338 19 1 0 0.601561 -2.465571 -0.758356 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052789 0.7011206 0.6546371 ********************************************************************** 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 -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41521 -0.39890 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13406 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28954 0.29295 Alpha virt. eigenvalues -- 0.30123 0.30212 0.33743 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 1 1 C 1S 0.00848 0.29617 -0.04784 0.38777 0.17280 2 1PX 0.00569 0.09897 -0.01417 0.03797 0.07633 3 1PY -0.00161 -0.04477 0.00723 -0.06444 0.11991 4 1PZ -0.00227 -0.04783 0.00738 -0.01981 -0.03667 5 2 C 1S 0.01806 0.32673 -0.04902 0.17464 0.38235 6 1PX 0.00965 0.01727 0.00023 -0.15219 0.03734 7 1PY -0.00713 -0.11650 0.01664 -0.06355 -0.00331 8 1PZ -0.00276 -0.00815 0.00171 0.06943 -0.01755 9 3 C 1S 0.06067 0.41303 -0.05960 -0.25026 0.30073 10 1PX 0.02543 -0.02945 0.00347 -0.18556 -0.00027 11 1PY -0.01004 -0.06034 0.00581 0.02707 0.20439 12 1PZ 0.00349 0.03334 0.00416 0.06584 0.01898 13 4 C 1S 0.06067 0.41303 -0.05960 -0.25026 -0.30073 14 1PX 0.02543 -0.02945 0.00347 -0.18556 0.00027 15 1PY 0.01004 0.06034 -0.00581 -0.02707 0.20439 16 1PZ 0.00349 0.03334 0.00416 0.06584 -0.01898 17 5 C 1S 0.01806 0.32673 -0.04902 0.17464 -0.38234 18 1PX 0.00965 0.01727 0.00023 -0.15219 -0.03734 19 1PY 0.00713 0.11650 -0.01664 0.06355 -0.00331 20 1PZ -0.00276 -0.00815 0.00171 0.06943 0.01755 21 6 C 1S 0.00848 0.29617 -0.04784 0.38777 -0.17280 22 1PX 0.00569 0.09897 -0.01417 0.03797 -0.07633 23 1PY 0.00161 0.04477 -0.00723 0.06444 0.11991 24 1PZ -0.00227 -0.04783 0.00738 -0.01981 0.03667 25 7 H 1S 0.02308 0.06507 -0.01686 -0.10629 0.14077 26 8 H 1S 0.00150 0.08381 -0.01417 0.14412 0.06974 27 9 H 1S 0.00608 0.09960 -0.01539 0.04585 0.17473 28 10 C 1S 0.06749 0.19936 -0.05041 -0.31641 0.30271 29 1PX 0.00850 -0.08853 -0.00021 0.05477 -0.09978 30 1PY -0.02723 -0.06519 0.01343 0.07968 0.00184 31 1PZ 0.01848 0.02934 0.00668 -0.00869 0.03427 32 11 C 1S 0.06749 0.19936 -0.05041 -0.31641 -0.30272 33 1PX 0.00850 -0.08853 -0.00021 0.05477 0.09978 34 1PY 0.02723 0.06519 -0.01343 -0.07968 0.00184 35 1PZ 0.01848 0.02934 0.00668 -0.00869 -0.03427 36 12 H 1S 0.00608 0.09960 -0.01539 0.04585 -0.17473 37 13 H 1S 0.00150 0.08381 -0.01417 0.14412 -0.06974 38 14 H 1S 0.03844 0.06965 -0.03631 -0.14306 -0.09384 39 15 O 1S 0.42851 -0.15836 -0.57015 0.08782 0.00000 40 1PX -0.22783 0.04864 0.17943 -0.00867 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.01147 42 1PZ 0.12374 -0.03187 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1.64440 42 1PZ 1.63910 43 16 S 1S 1.80180 44 1PX 0.81611 45 1PY 0.75529 46 1PZ 0.80753 47 1D 0 0.10735 48 1D+1 0.20230 49 1D-1 0.05505 50 1D+2 0.06771 51 1D-2 0.04651 52 17 O 1S 1.87481 53 1PX 1.66810 54 1PY 1.63617 55 1PZ 1.46483 56 18 H 1S 0.82430 57 19 H 1S 0.83412 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.125512 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.172170 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.948791 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.948791 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.172171 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.125512 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 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4.412627 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.412627 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844514 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 0.849773 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824297 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.672866 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.659634 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.643900 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824297 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 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.834116 Mulliken charges: 1 1 C -0.125512 2 C -0.172170 3 C 0.051209 4 C 0.051209 5 C -0.172171 6 C -0.125512 7 H 0.165884 8 H 0.150227 9 H 0.155486 10 C -0.412627 11 C -0.412627 12 H 0.155486 13 H 0.150227 14 H 0.175703 15 O -0.672866 16 S 1.340366 17 O -0.643900 18 H 0.175703 19 H 0.165884 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024715 2 C -0.016684 3 C 0.051209 4 C 0.051209 5 C -0.016684 6 C 0.024715 10 C -0.071040 11 C -0.071040 15 O -0.672866 16 S 1.340366 17 O -0.643900 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2223 Y= 0.0000 Z= -1.9529 Tot= 3.7679 N-N= 3.377117151473D+02 E-N=-6.035223507033D+02 KE=-3.434125151015D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179093 -0.911279 2 O -1.109518 -1.101018 3 O -1.091790 -0.871274 4 O -1.031674 -1.024893 5 O -0.997330 -1.002863 6 O -0.910144 -0.910249 7 O -0.858971 -0.859476 8 O -0.782179 -0.777059 9 O -0.736732 -0.735604 10 O -0.731250 -0.607863 11 O -0.640870 -0.624416 12 O -0.619889 -0.575839 13 O -0.601198 -0.606867 14 O -0.554955 -0.472071 15 O -0.552545 -0.403009 16 O -0.541594 -0.426808 17 O -0.537174 -0.519992 18 O -0.532716 -0.426755 19 O -0.521923 -0.533827 20 O -0.512253 -0.481293 21 O -0.481916 -0.442142 22 O -0.466790 -0.448289 23 O -0.443618 -0.438849 24 O -0.435139 -0.269253 25 O -0.431657 -0.268672 26 O -0.415215 -0.381821 27 O -0.398903 -0.404881 28 O -0.329451 -0.289214 29 O -0.329426 -0.355049 30 V -0.054839 -0.293514 31 V -0.015583 -0.176827 32 V 0.016251 -0.263522 33 V 0.027783 -0.230589 34 V 0.046740 -0.097466 35 V 0.082053 -0.238586 36 V 0.102044 -0.037330 37 V 0.130768 -0.214235 38 V 0.134065 -0.206934 39 V 0.148557 -0.229273 40 V 0.159655 -0.195998 41 V 0.169937 -0.217925 42 V 0.175800 -0.197582 43 V 0.183567 -0.207582 44 V 0.196616 -0.235347 45 V 0.197517 -0.222739 46 V 0.201913 -0.240599 47 V 0.204241 -0.244155 48 V 0.208171 -0.268417 49 V 0.213879 -0.230412 50 V 0.215101 -0.230319 51 V 0.215317 -0.232411 52 V 0.220597 -0.224939 53 V 0.289540 -0.077373 54 V 0.292947 -0.123734 55 V 0.301231 -0.085609 56 V 0.302120 -0.106762 57 V 0.337427 -0.036237 Total kinetic energy from orbitals=-3.434125151015D+01 1|1| IMPERIAL COLLEGE-CHWS-277|FTS|RPM6|ZDO|C8H8O2S1|WM1415|14-Dec-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint inte gral=grid=ultrafine pop=full||Title Card Required||0,1|C,-2.8487529272 ,0.7237128231,0.4494143006|C,-1.7990498711,1.4135134888,-0.0586041343| C,-0.6550673294,0.7300982775,-0.6485106643|C,-0.6549610359,-0.72974748 38,-0.6489025629|C,-1.7988440077,-1.4136460653,-0.0593634124|C,-2.8486 475309,-0.7242712551,0.4490253796|H,0.602087927,2.465869168,-0.7646990 078|H,-3.7143410008,1.2313711023,0.8738251755|H,-1.7813889505,2.503261 8625,-0.0585199954|C,0.4851082719,1.4135595651,-0.9971327567|C,0.48531 4509,-1.4128551883,-0.9978911737|H,-1.7810243994,-2.5033917454,-0.0598 646306|H,-3.7141616909,-1.23228347,0.8731633828|H,1.1754851901,-1.0916 546513,-1.7722630449|O,3.1280830916,0.0003280451,-0.1946072313|S,1.814 6804772,0.0000837873,0.3600390288|O,1.4296006252,-0.00031107,1.7309124 376|H,1.1753263674,1.0928753461,-1.7716762469|H,0.6024472845,-2.465272 5365,-0.7660228435||Version=EM64W-G09RevD.01|State=1-A|HF=0.0040017|RM SD=6.164e-009|RMSF=2.816e-006|Dipole=-1.2699288,0.0001121,-0.7647444|P G=C01 [X(C8H8O2S1)]||@ THE MORE POWERFUL THE METHOD, THE MORE CATASTROPHIC THE ERRORS. -- M.D. KAMEN Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 16:18:17 2017. 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: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 3\Chelotropic\chelo_PM6_TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.8487529272,0.7237128231,0.4494143006 C,0,-1.7990498711,1.4135134888,-0.0586041343 C,0,-0.6550673294,0.7300982775,-0.6485106643 C,0,-0.6549610359,-0.7297474838,-0.6489025629 C,0,-1.7988440077,-1.4136460653,-0.0593634124 C,0,-2.8486475309,-0.7242712551,0.4490253796 H,0,0.602087927,2.465869168,-0.7646990078 H,0,-3.7143410008,1.2313711023,0.8738251755 H,0,-1.7813889505,2.5032618625,-0.0585199954 C,0,0.4851082719,1.4135595651,-0.9971327567 C,0,0.485314509,-1.4128551883,-0.9978911737 H,0,-1.7810243994,-2.5033917454,-0.0598646306 H,0,-3.7141616909,-1.23228347,0.8731633828 H,0,1.1754851901,-1.0916546513,-1.7722630449 O,0,3.1280830916,0.0003280451,-0.1946072313 S,0,1.8146804772,0.0000837873,0.3600390288 O,0,1.4296006252,-0.00031107,1.7309124376 H,0,1.1753263674,1.0928753461,-1.7716762469 H,0,0.6024472845,-2.4652725365,-0.7660228435 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3549 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0895 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4573 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0899 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4598 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3743 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4573 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3743 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3549 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0899 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0895 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.084 calculate D2E/DX2 analytically ! ! R14 R(10,16) 2.368 calculate D2E/DX2 analytically ! ! R15 R(10,18) 1.0859 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0859 calculate D2E/DX2 analytically ! ! R17 R(11,16) 2.368 calculate D2E/DX2 analytically ! ! R18 R(11,19) 1.084 calculate D2E/DX2 analytically ! ! R19 R(14,16) 2.4793 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.4257 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.4239 calculate D2E/DX2 analytically ! ! R22 R(16,18) 2.4794 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.5942 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.6235 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.7816 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.4123 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.4376 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.1426 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.9774 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 121.3817 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 119.8145 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.9774 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 119.8145 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 121.3817 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.4123 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.1426 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.4376 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.5942 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.7816 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.6235 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.1927 calculate D2E/DX2 analytically ! ! A20 A(3,10,16) 91.3514 calculate D2E/DX2 analytically ! ! A21 A(3,10,18) 124.154 calculate D2E/DX2 analytically ! ! A22 A(7,10,16) 113.3262 calculate D2E/DX2 analytically ! ! A23 A(7,10,18) 111.7794 calculate D2E/DX2 analytically ! ! A24 A(4,11,14) 124.154 calculate D2E/DX2 analytically ! ! A25 A(4,11,16) 91.3514 calculate D2E/DX2 analytically ! ! A26 A(4,11,19) 121.1927 calculate D2E/DX2 analytically ! ! A27 A(14,11,19) 111.7794 calculate D2E/DX2 analytically ! ! A28 A(16,11,19) 113.3262 calculate D2E/DX2 analytically ! ! A29 A(10,16,11) 73.28 calculate D2E/DX2 analytically ! ! A30 A(10,16,14) 67.9871 calculate D2E/DX2 analytically ! ! A31 A(10,16,15) 107.1079 calculate D2E/DX2 analytically ! ! A32 A(10,16,17) 113.5839 calculate D2E/DX2 analytically ! ! A33 A(11,16,15) 107.1079 calculate D2E/DX2 analytically ! ! A34 A(11,16,17) 113.584 calculate D2E/DX2 analytically ! ! A35 A(11,16,18) 67.9871 calculate D2E/DX2 analytically ! ! A36 A(14,16,15) 84.4335 calculate D2E/DX2 analytically ! ! A37 A(14,16,17) 139.3002 calculate D2E/DX2 analytically ! ! A38 A(14,16,18) 52.2773 calculate D2E/DX2 analytically ! ! A39 A(15,16,17) 128.5843 calculate D2E/DX2 analytically ! ! A40 A(15,16,18) 84.4335 calculate D2E/DX2 analytically ! ! A41 A(17,16,18) 139.3001 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.4898 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.5353 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -178.8018 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.1731 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.7193 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.7193 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -1.4521 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -171.0201 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.5307 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 9.9627 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -169.7372 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 169.7372 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.0 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 5.4209 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,16) 123.9299 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,18) -153.7892 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -163.9587 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,16) -45.4497 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,18) 36.8312 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 1.4521 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.5307 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 171.0201 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -9.9627 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -36.8313 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,16) 45.4497 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,19) 163.9587 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 153.7892 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,16) -123.9299 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,19) -5.4209 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -1.4898 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) 178.8018 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) 179.5353 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) -0.1731 calculate D2E/DX2 analytically ! ! D37 D(3,10,16,11) 50.4056 calculate D2E/DX2 analytically ! ! D38 D(3,10,16,14) 77.1664 calculate D2E/DX2 analytically ! ! D39 D(3,10,16,15) 153.639 calculate D2E/DX2 analytically ! ! D40 D(3,10,16,17) -58.5411 calculate D2E/DX2 analytically ! ! D41 D(7,10,16,11) 175.4595 calculate D2E/DX2 analytically ! ! D42 D(7,10,16,14) -157.7796 calculate D2E/DX2 analytically ! ! D43 D(7,10,16,15) -81.307 calculate D2E/DX2 analytically ! ! D44 D(7,10,16,17) 66.5128 calculate D2E/DX2 analytically ! ! D45 D(4,11,16,10) -50.4056 calculate D2E/DX2 analytically ! ! D46 D(4,11,16,15) -153.639 calculate D2E/DX2 analytically ! ! D47 D(4,11,16,17) 58.5411 calculate D2E/DX2 analytically ! ! D48 D(4,11,16,18) -77.1664 calculate D2E/DX2 analytically ! ! D49 D(19,11,16,10) -175.4595 calculate D2E/DX2 analytically ! ! D50 D(19,11,16,15) 81.307 calculate D2E/DX2 analytically ! ! D51 D(19,11,16,17) -66.5129 calculate D2E/DX2 analytically ! ! D52 D(19,11,16,18) 157.7796 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 -2.848753 0.723713 0.449414 2 6 0 -1.799050 1.413513 -0.058604 3 6 0 -0.655067 0.730098 -0.648511 4 6 0 -0.654961 -0.729747 -0.648903 5 6 0 -1.798844 -1.413646 -0.059363 6 6 0 -2.848648 -0.724271 0.449025 7 1 0 0.602088 2.465869 -0.764699 8 1 0 -3.714341 1.231371 0.873825 9 1 0 -1.781389 2.503262 -0.058520 10 6 0 0.485108 1.413560 -0.997133 11 6 0 0.485315 -1.412855 -0.997891 12 1 0 -1.781024 -2.503392 -0.059865 13 1 0 -3.714162 -1.232283 0.873163 14 1 0 1.175485 -1.091655 -1.772263 15 8 0 3.128083 0.000328 -0.194607 16 16 0 1.814680 0.000084 0.360039 17 8 0 1.429601 -0.000311 1.730912 18 1 0 1.175326 1.092875 -1.771676 19 1 0 0.602447 -2.465273 -0.766023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354911 0.000000 3 C 2.453108 1.457306 0.000000 4 C 2.851591 2.500192 1.459846 0.000000 5 C 2.435050 2.827160 2.500192 1.457306 0.000000 6 C 1.447984 2.435050 2.851591 2.453107 1.354911 7 H 4.051849 2.715048 2.146355 3.435920 4.616558 8 H 1.089534 2.137976 3.453684 3.940113 3.396481 9 H 2.136366 1.089891 2.181925 3.474153 3.916947 10 C 3.699056 2.469456 1.374284 2.452506 3.753524 11 C 4.216115 3.753524 2.452506 1.374284 2.469456 12 H 3.437094 3.916947 3.474153 2.181925 1.089891 13 H 2.180463 3.396481 3.940113 3.453684 2.137976 14 H 4.942257 4.249747 2.816474 2.177946 3.447367 15 O 6.054801 5.127595 3.879539 3.879538 5.127594 16 S 4.720089 3.902831 2.765818 2.765817 3.902831 17 O 4.524462 3.952904 3.246689 3.246690 3.952905 18 H 4.611154 3.447367 2.177946 2.816474 4.249748 19 H 4.853627 4.616558 3.435920 2.146355 2.715048 6 7 8 9 10 6 C 0.000000 7 H 4.853627 0.000000 8 H 2.180463 4.779153 0.000000 9 H 3.437094 2.486172 2.494650 0.000000 10 C 4.216115 1.084004 4.600984 2.684298 0.000000 11 C 3.699056 3.887482 5.303995 4.621292 2.826415 12 H 2.136366 5.556039 4.307893 5.006654 4.621292 13 H 1.089534 5.915145 2.463655 4.307893 5.303995 14 H 4.611154 3.741650 6.025664 4.960186 2.711742 15 O 6.054801 3.575549 7.033902 5.512360 3.102674 16 S 4.720089 2.969093 5.687717 4.401455 2.368035 17 O 4.524462 3.604844 5.358337 4.447516 3.214549 18 H 4.942257 1.796585 5.561178 3.696790 1.085890 19 H 4.051849 4.931142 5.915145 5.556039 3.887482 11 12 13 14 15 11 C 0.000000 12 H 2.684298 0.000000 13 H 4.600984 2.494650 0.000000 14 H 1.085890 3.696790 5.561178 0.000000 15 O 3.102673 5.512359 7.033902 2.737529 0.000000 16 S 2.368034 4.401455 5.687717 2.479350 1.425713 17 O 3.214549 4.447517 5.358337 3.678022 2.567580 18 H 2.711742 4.960186 6.025665 2.184530 2.737529 19 H 1.084004 2.486172 4.779153 1.796585 3.575547 16 17 18 19 16 S 0.000000 17 O 1.423931 0.000000 18 H 2.479350 3.678021 0.000000 19 H 2.969092 3.604844 3.741650 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 -2.852833 0.723992 0.446448 2 6 0 -1.801645 1.413580 -0.058781 3 6 0 -0.656046 0.729923 -0.645263 4 6 0 -0.656046 -0.729923 -0.645262 5 6 0 -1.801644 -1.413580 -0.058781 6 6 0 -2.852832 -0.723992 0.446448 7 1 0 0.601560 2.465571 -0.758357 8 1 0 -3.719582 1.231827 0.868269 9 1 0 -1.783904 2.503327 -0.058940 10 6 0 0.485162 1.413208 -0.990838 11 6 0 0.485163 -1.413207 -0.990837 12 1 0 -1.783903 -2.503327 -0.058940 13 1 0 -3.719582 -1.231828 0.868269 14 1 0 1.177547 -1.092265 -1.763338 15 8 0 3.125750 0.000000 -0.180452 16 16 0 1.810782 0.000000 0.370472 17 8 0 1.421822 0.000001 1.740250 18 1 0 1.177547 1.092265 -1.763338 19 1 0 0.601561 -2.465571 -0.758356 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052789 0.7011206 0.6546371 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.391072393983 1.368146229060 0.843663804376 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 -3.404614851430 2.671278468512 -0.111080779939 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 -1.239748027061 1.379354363629 -1.219369818876 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 -1.239747692116 -1.379354428188 -1.219369399961 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -3.404614175075 -2.671279029466 -0.111080575803 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 -5.391072123996 -1.368147229475 0.843663829088 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 1.136784244386 4.659254186192 -1.433086241212 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 -7.028990838088 2.327815634267 1.640791515423 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 -3.371089875132 4.730601985634 -0.111379991194 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 0.916823336249 2.670575395016 -1.872412841116 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 0.916824817471 -2.670574633300 -1.872411385467 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -3.371088705693 -4.730602541903 -0.111379667063 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 -7.028990407305 -2.327816973673 1.640791429211 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 2.225241484220 -2.064081473485 -3.332225938705 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 5.906811329742 -0.000000733213 -0.341005802500 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 S16 Shell 16 SPD 6 bf 43 - 51 3.421882040317 -0.000000368749 0.700091411400 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 O17 Shell 17 SP 6 bf 52 - 55 2.686853759743 0.000002192715 3.288595820881 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 H18 Shell 18 S 6 bf 56 - 56 2.225241427240 2.064082110502 -3.332225890612 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 1.136785969062 -4.659253518309 -1.433084939105 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 337.7117151473 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: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 3\Chelotropic\chelo_PM6_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400173710449E-02 A.U. after 2 cycles NFock= 1 Conv=0.14D-08 -V/T= 1.0001 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=3.33D-01 Max=5.97D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.36D-02 Max=1.05D+00 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.85D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.93D-03 Max=8.59D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.09D-04 Max=8.99D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.58D-05 Max=2.84D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.96D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.86D-07 Max=6.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=1.30D-07 Max=1.28D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=3.09D-08 Max=3.49D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=4.95D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 109.97 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 -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41521 -0.39890 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13406 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28954 0.29295 Alpha virt. eigenvalues -- 0.30123 0.30212 0.33743 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 1 1 C 1S 0.00848 0.29617 -0.04784 0.38777 0.17280 2 1PX 0.00569 0.09897 -0.01417 0.03797 0.07633 3 1PY -0.00161 -0.04477 0.00723 -0.06444 0.11991 4 1PZ -0.00227 -0.04783 0.00738 -0.01981 -0.03667 5 2 C 1S 0.01806 0.32673 -0.04902 0.17464 0.38235 6 1PX 0.00965 0.01727 0.00023 -0.15219 0.03734 7 1PY -0.00713 -0.11650 0.01664 -0.06355 -0.00331 8 1PZ -0.00276 -0.00815 0.00171 0.06943 -0.01755 9 3 C 1S 0.06067 0.41303 -0.05960 -0.25026 0.30073 10 1PX 0.02543 -0.02945 0.00347 -0.18556 -0.00027 11 1PY -0.01004 -0.06034 0.00581 0.02707 0.20439 12 1PZ 0.00349 0.03334 0.00416 0.06584 0.01898 13 4 C 1S 0.06067 0.41303 -0.05960 -0.25026 -0.30073 14 1PX 0.02543 -0.02945 0.00347 -0.18556 0.00027 15 1PY 0.01004 0.06034 -0.00581 -0.02707 0.20439 16 1PZ 0.00349 0.03334 0.00416 0.06584 -0.01898 17 5 C 1S 0.01806 0.32673 -0.04902 0.17464 -0.38234 18 1PX 0.00965 0.01727 0.00023 -0.15219 -0.03734 19 1PY 0.00713 0.11650 -0.01664 0.06355 -0.00331 20 1PZ -0.00276 -0.00815 0.00171 0.06943 0.01755 21 6 C 1S 0.00848 0.29617 -0.04784 0.38777 -0.17280 22 1PX 0.00569 0.09897 -0.01417 0.03797 -0.07633 23 1PY 0.00161 0.04477 -0.00723 0.06444 0.11991 24 1PZ -0.00227 -0.04783 0.00738 -0.01981 0.03667 25 7 H 1S 0.02308 0.06507 -0.01686 -0.10629 0.14077 26 8 H 1S 0.00150 0.08381 -0.01417 0.14412 0.06974 27 9 H 1S 0.00608 0.09960 -0.01539 0.04585 0.17473 28 10 C 1S 0.06749 0.19936 -0.05041 -0.31641 0.30271 29 1PX 0.00850 -0.08853 -0.00021 0.05477 -0.09978 30 1PY -0.02723 -0.06519 0.01343 0.07968 0.00184 31 1PZ 0.01848 0.02934 0.00668 -0.00869 0.03427 32 11 C 1S 0.06749 0.19936 -0.05041 -0.31641 -0.30272 33 1PX 0.00850 -0.08853 -0.00021 0.05477 0.09978 34 1PY 0.02723 0.06519 -0.01343 -0.07968 0.00184 35 1PZ 0.01848 0.02934 0.00668 -0.00869 -0.03427 36 12 H 1S 0.00608 0.09960 -0.01539 0.04585 -0.17473 37 13 H 1S 0.00150 0.08381 -0.01417 0.14412 -0.06974 38 14 H 1S 0.03844 0.06965 -0.03631 -0.14306 -0.09384 39 15 O 1S 0.42851 -0.15836 -0.57015 0.08782 0.00000 40 1PX -0.22783 0.04864 0.17943 -0.00867 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.01147 42 1PZ 0.12374 -0.03187 -0.04357 0.03046 0.00000 43 16 S 1S 0.63389 -0.02778 -0.00742 -0.02250 0.00000 44 1PX 0.15142 -0.12078 -0.30235 0.09625 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.04853 46 1PZ 0.14321 0.00140 0.36664 0.07499 0.00000 47 1D 0 0.04153 0.00558 0.07700 0.00422 0.00000 48 1D+1 -0.07306 0.01519 0.00930 -0.01605 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 -0.00366 50 1D+2 0.05204 -0.01260 -0.04377 0.00717 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 -0.00448 52 17 O 1S 0.44563 0.02141 0.58785 0.06689 0.00000 53 1PX 0.09695 -0.01912 0.02875 0.02637 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.01148 55 1PZ -0.24612 -0.00877 -0.18223 -0.00624 0.00000 56 18 H 1S 0.03844 0.06965 -0.03631 -0.14306 0.09384 57 19 H 1S 0.02308 0.06507 -0.01686 -0.10629 -0.14077 6 7 8 9 10 O O O O O Eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 1 1 C 1S -0.28037 0.29489 -0.10219 -0.24444 -0.03384 2 1PX -0.06408 -0.15314 0.10913 0.06757 0.05676 3 1PY -0.18573 -0.11617 0.20262 -0.15084 0.03125 4 1PZ 0.03184 0.07639 -0.05055 -0.03386 -0.02281 5 2 C 1S -0.28201 -0.18682 0.29078 0.12658 0.03963 6 1PX 0.16703 -0.14968 -0.01807 0.26165 -0.01087 7 1PY 0.01299 0.01754 0.19787 0.01173 -0.01227 8 1PZ -0.07694 0.07986 0.01354 -0.13105 0.01556 9 3 C 1S 0.13120 -0.19806 -0.20640 0.21134 -0.02955 10 1PX 0.15858 0.21370 -0.04183 -0.13357 -0.03354 11 1PY 0.08666 0.07073 0.31044 0.12604 -0.04753 12 1PZ -0.05866 -0.08261 0.03364 0.06275 0.05928 13 4 C 1S -0.13120 -0.19806 -0.20640 -0.21134 -0.02955 14 1PX -0.15858 0.21370 -0.04183 0.13357 -0.03354 15 1PY 0.08666 -0.07073 -0.31044 0.12604 0.04753 16 1PZ 0.05866 -0.08261 0.03364 -0.06275 0.05928 17 5 C 1S 0.28201 -0.18682 0.29078 -0.12658 0.03964 18 1PX -0.16703 -0.14968 -0.01807 -0.26165 -0.01087 19 1PY 0.01299 -0.01754 -0.19787 0.01173 0.01227 20 1PZ 0.07694 0.07986 0.01354 0.13105 0.01556 21 6 C 1S 0.28037 0.29489 -0.10219 0.24444 -0.03384 22 1PX 0.06408 -0.15314 0.10913 -0.06757 0.05676 23 1PY -0.18573 0.11617 -0.20262 -0.15084 -0.03125 24 1PZ -0.03184 0.07639 -0.05055 0.03386 -0.02281 25 7 H 1S 0.16442 0.13489 0.18089 -0.15850 -0.06269 26 8 H 1S -0.13797 0.18816 -0.05354 -0.19401 -0.03998 27 9 H 1S -0.11676 -0.07304 0.24978 0.06685 0.00924 28 10 C 1S 0.35979 0.28078 0.16838 -0.24340 -0.08832 29 1PX -0.03078 0.10641 0.06143 -0.20055 0.06994 30 1PY 0.00315 0.01004 0.17413 -0.06882 -0.05498 31 1PZ 0.00223 -0.04934 -0.01183 0.08763 0.04781 32 11 C 1S -0.35979 0.28078 0.16838 0.24340 -0.08832 33 1PX 0.03078 0.10641 0.06143 0.20056 0.06994 34 1PY 0.00315 -0.01004 -0.17413 -0.06881 0.05498 35 1PZ -0.00223 -0.04934 -0.01183 -0.08763 0.04781 36 12 H 1S 0.11676 -0.07304 0.24978 -0.06685 0.00924 37 13 H 1S 0.13797 0.18816 -0.05354 0.19401 -0.03998 38 14 H 1S -0.14828 0.19272 0.08304 0.20664 -0.02088 39 15 O 1S 0.00000 -0.12085 -0.02814 0.00000 -0.49637 40 1PX 0.00000 -0.02792 -0.00614 0.00000 -0.26852 41 1PY 0.02048 0.00000 0.00000 -0.04505 0.00000 42 1PZ 0.00000 -0.02671 -0.00337 0.00000 0.09322 43 16 S 1S 0.00000 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S 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 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 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 1.64440 42 1PZ 0.00000 1.63910 43 16 S 1S 0.00000 0.00000 1.80180 44 1PX 0.00000 0.00000 0.00000 0.81611 45 1PY 0.00000 0.00000 0.00000 0.00000 0.75529 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 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 0.80753 47 1D 0 0.00000 0.10735 48 1D+1 0.00000 0.00000 0.20230 49 1D-1 0.00000 0.00000 0.00000 0.05505 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.06771 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 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-2 0.04651 52 17 O 1S 0.00000 1.87481 53 1PX 0.00000 0.00000 1.66810 54 1PY 0.00000 0.00000 0.00000 1.63617 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.46483 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 0.82430 57 19 H 1S 0.00000 0.83412 Gross orbital populations: 1 1 1 C 1S 1.10810 2 1PX 1.03477 3 1PY 0.99098 4 1PZ 0.99167 5 2 C 1S 1.11069 6 1PX 0.98471 7 1PY 1.07192 8 1PZ 1.00485 9 3 C 1S 1.08973 10 1PX 0.94268 11 1PY 0.95305 12 1PZ 0.96332 13 4 C 1S 1.08973 14 1PX 0.94268 15 1PY 0.95305 16 1PZ 0.96332 17 5 C 1S 1.11069 18 1PX 0.98471 19 1PY 1.07192 20 1PZ 1.00485 21 6 C 1S 1.10810 22 1PX 1.03477 23 1PY 0.99098 24 1PZ 0.99167 25 7 H 1S 0.83412 26 8 H 1S 0.84977 27 9 H 1S 0.84451 28 10 C 1S 1.13338 29 1PX 1.05872 30 1PY 1.13172 31 1PZ 1.08881 32 11 C 1S 1.13338 33 1PX 1.05872 34 1PY 1.13172 35 1PZ 1.08881 36 12 H 1S 0.84451 37 13 H 1S 0.84977 38 14 H 1S 0.82430 39 15 O 1S 1.87419 40 1PX 1.51518 41 1PY 1.64440 42 1PZ 1.63910 43 16 S 1S 1.80180 44 1PX 0.81611 45 1PY 0.75529 46 1PZ 0.80753 47 1D 0 0.10735 48 1D+1 0.20230 49 1D-1 0.05505 50 1D+2 0.06771 51 1D-2 0.04651 52 17 O 1S 1.87481 53 1PX 1.66810 54 1PY 1.63617 55 1PZ 1.46483 56 18 H 1S 0.82430 57 19 H 1S 0.83412 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.125512 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.172170 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.948791 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.948791 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.172171 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.125512 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 0.834116 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849773 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844514 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.412627 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.412627 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844514 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 0.849773 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824297 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.672866 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.659634 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.643900 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824297 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 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.834116 Mulliken charges: 1 1 C -0.125512 2 C -0.172170 3 C 0.051209 4 C 0.051209 5 C -0.172171 6 C -0.125512 7 H 0.165884 8 H 0.150227 9 H 0.155486 10 C -0.412627 11 C -0.412627 12 H 0.155486 13 H 0.150227 14 H 0.175703 15 O -0.672866 16 S 1.340366 17 O -0.643900 18 H 0.175703 19 H 0.165884 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024715 2 C -0.016684 3 C 0.051209 4 C 0.051209 5 C -0.016684 6 C 0.024715 10 C -0.071040 11 C -0.071040 15 O -0.672866 16 S 1.340366 17 O -0.643900 APT charges: 1 1 C -0.161549 2 C -0.166467 3 C -0.081977 4 C -0.081977 5 C -0.166467 6 C -0.161549 7 H 0.220283 8 H 0.190463 9 H 0.179004 10 C -0.264692 11 C -0.264692 12 H 0.179004 13 H 0.190463 14 H 0.123266 15 O -0.955818 16 S 1.671521 17 O -0.792359 18 H 0.123266 19 H 0.220283 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.028914 2 C 0.012537 3 C -0.081977 4 C -0.081977 5 C 0.012537 6 C 0.028914 10 C 0.078857 11 C 0.078857 15 O -0.955818 16 S 1.671521 17 O -0.792359 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2223 Y= 0.0000 Z= -1.9529 Tot= 3.7679 N-N= 3.377117151473D+02 E-N=-6.035223507184D+02 KE=-3.434125151169D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179093 -0.911279 2 O -1.109518 -1.101018 3 O -1.091790 -0.871274 4 O -1.031674 -1.024893 5 O -0.997330 -1.002863 6 O -0.910144 -0.910249 7 O -0.858971 -0.859476 8 O -0.782179 -0.777059 9 O -0.736732 -0.735604 10 O -0.731250 -0.607863 11 O -0.640870 -0.624416 12 O -0.619889 -0.575839 13 O -0.601198 -0.606867 14 O -0.554955 -0.472071 15 O -0.552545 -0.403009 16 O -0.541594 -0.426808 17 O -0.537174 -0.519992 18 O -0.532716 -0.426755 19 O -0.521923 -0.533827 20 O -0.512253 -0.481293 21 O -0.481916 -0.442142 22 O -0.466790 -0.448289 23 O -0.443618 -0.438849 24 O -0.435139 -0.269253 25 O -0.431657 -0.268672 26 O -0.415215 -0.381821 27 O -0.398903 -0.404881 28 O -0.329451 -0.289214 29 O -0.329426 -0.355049 30 V -0.054839 -0.293514 31 V -0.015583 -0.176827 32 V 0.016251 -0.263522 33 V 0.027783 -0.230589 34 V 0.046740 -0.097466 35 V 0.082053 -0.238586 36 V 0.102044 -0.037330 37 V 0.130768 -0.214235 38 V 0.134065 -0.206934 39 V 0.148557 -0.229273 40 V 0.159655 -0.195998 41 V 0.169937 -0.217925 42 V 0.175800 -0.197582 43 V 0.183567 -0.207582 44 V 0.196616 -0.235347 45 V 0.197517 -0.222739 46 V 0.201913 -0.240599 47 V 0.204241 -0.244155 48 V 0.208171 -0.268417 49 V 0.213879 -0.230412 50 V 0.215101 -0.230319 51 V 0.215317 -0.232411 52 V 0.220597 -0.224939 53 V 0.289540 -0.077373 54 V 0.292947 -0.123734 55 V 0.301231 -0.085609 56 V 0.302120 -0.106762 57 V 0.337427 -0.036237 Total kinetic energy from orbitals=-3.434125151169D+01 Exact polarizability: 160.780 0.000 107.373 -19.758 0.000 61.761 Approx polarizability: 131.066 0.000 83.333 -27.282 0.000 56.605 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 --- -486.5887 -1.6191 -1.5219 -0.2521 -0.0181 0.8011 Low frequencies --- 1.4235 73.6308 77.7401 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.2120947 77.6693765 29.4634719 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 -- -486.5887 73.6308 77.7401 Red. masses -- 5.9708 7.6309 6.2037 Frc consts -- 0.8329 0.0244 0.0221 IR Inten -- 10.2031 3.4689 1.5960 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 0.19 0.00 0.21 0.07 -0.04 0.13 2 6 0.02 -0.01 -0.03 0.10 0.00 0.02 0.11 -0.05 0.21 3 6 -0.04 -0.05 0.04 0.03 0.00 -0.11 0.03 -0.04 0.06 4 6 -0.04 0.05 0.04 0.03 0.00 -0.11 -0.03 -0.04 -0.06 5 6 0.02 0.01 -0.03 0.10 0.00 0.02 -0.11 -0.05 -0.21 6 6 -0.01 0.02 -0.01 0.19 0.00 0.21 -0.07 -0.04 -0.13 7 1 0.27 -0.20 0.38 0.04 -0.01 -0.17 0.10 -0.08 0.10 8 1 0.01 0.01 -0.01 0.26 0.00 0.35 0.12 -0.04 0.24 9 1 0.02 -0.02 -0.02 0.09 0.00 -0.01 0.20 -0.05 0.39 10 6 0.23 -0.16 0.24 0.03 -0.01 -0.15 0.05 -0.07 0.05 11 6 0.23 0.16 0.24 0.03 0.01 -0.15 -0.05 -0.07 -0.05 12 1 0.02 0.02 -0.02 0.09 0.00 -0.01 -0.20 -0.05 -0.39 13 1 0.01 -0.01 -0.01 0.26 0.00 0.35 -0.12 -0.04 -0.24 14 1 -0.16 -0.06 -0.21 0.01 0.03 -0.16 0.04 -0.04 0.05 15 8 -0.04 0.00 0.03 0.03 0.00 0.25 0.00 -0.16 0.00 16 16 -0.16 0.00 -0.17 -0.10 0.00 -0.04 0.00 0.03 0.00 17 8 0.02 0.00 -0.08 -0.40 0.00 -0.12 0.00 0.42 0.00 18 1 -0.16 0.06 -0.21 0.01 -0.03 -0.16 -0.04 -0.04 -0.05 19 1 0.27 0.20 0.38 0.04 0.01 -0.17 -0.10 -0.08 -0.10 4 5 6 A A A Frequencies -- 97.9615 149.9225 165.3646 Red. masses -- 6.5299 10.1531 4.0964 Frc consts -- 0.0369 0.1345 0.0660 IR Inten -- 4.4859 4.9907 16.4982 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.08 0.06 0.18 0.00 0.10 0.04 -0.01 0.10 2 6 0.15 -0.01 0.08 0.07 0.00 -0.12 0.03 0.00 0.11 3 6 0.05 -0.10 0.01 0.04 0.00 -0.17 -0.03 0.02 -0.05 4 6 -0.05 -0.10 -0.01 0.04 0.00 -0.17 0.03 0.02 0.05 5 6 -0.15 -0.01 -0.08 0.07 0.00 -0.12 -0.03 0.00 -0.11 6 6 -0.08 0.08 -0.06 0.18 0.00 0.10 -0.04 -0.01 -0.10 7 1 0.17 -0.18 -0.07 0.06 0.00 -0.03 -0.14 0.08 -0.40 8 1 0.16 0.14 0.13 0.25 0.00 0.25 0.10 -0.02 0.25 9 1 0.28 -0.01 0.16 0.03 0.00 -0.21 0.08 0.00 0.23 10 6 0.09 -0.18 -0.04 0.08 0.00 -0.04 -0.12 0.05 -0.25 11 6 -0.09 -0.18 0.04 0.08 0.00 -0.04 0.12 0.05 0.25 12 1 -0.28 -0.01 -0.16 0.03 0.00 -0.21 -0.08 0.00 -0.23 13 1 -0.16 0.14 -0.13 0.25 0.00 0.25 -0.10 -0.02 -0.25 14 1 -0.01 -0.22 0.10 0.17 0.00 0.03 0.11 -0.07 0.19 15 8 0.00 0.45 0.00 -0.38 0.00 -0.25 0.00 -0.11 0.00 16 16 0.00 0.01 0.00 -0.21 0.00 0.17 0.00 0.08 0.00 17 8 0.00 -0.12 0.00 0.17 0.00 0.27 0.00 -0.15 0.00 18 1 0.01 -0.22 -0.10 0.17 0.00 0.03 -0.11 -0.07 -0.19 19 1 -0.17 -0.18 0.07 0.06 0.00 -0.03 0.14 0.08 0.40 7 8 9 A A A Frequencies -- 227.6213 241.4289 287.6648 Red. masses -- 5.2896 13.2164 3.8463 Frc consts -- 0.1615 0.4539 0.1875 IR Inten -- 5.2494 83.8119 24.9353 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.15 -0.01 -0.02 0.06 -0.03 0.00 -0.05 2 6 0.14 0.01 0.18 -0.06 0.04 0.04 0.04 0.01 0.11 3 6 0.13 0.01 0.15 -0.04 0.11 -0.03 -0.03 -0.01 0.01 4 6 0.13 -0.01 0.15 0.04 0.11 0.03 -0.03 0.01 0.01 5 6 0.14 -0.01 0.18 0.06 0.04 -0.04 0.04 -0.01 0.11 6 6 -0.01 0.00 -0.15 0.01 -0.02 -0.06 -0.03 0.00 -0.05 7 1 0.02 0.07 -0.11 -0.17 0.17 -0.30 0.11 -0.11 -0.33 8 1 -0.09 0.00 -0.32 0.01 -0.07 0.15 -0.06 0.00 -0.11 9 1 0.24 0.00 0.37 -0.09 0.04 0.10 0.12 0.01 0.26 10 6 0.04 0.05 -0.03 -0.15 0.15 -0.19 -0.01 -0.13 -0.18 11 6 0.04 -0.05 -0.03 0.15 0.15 0.19 -0.01 0.13 -0.18 12 1 0.24 0.00 0.37 0.09 0.04 -0.10 0.12 -0.01 0.26 13 1 -0.09 0.00 -0.32 -0.01 -0.07 -0.15 -0.06 0.00 -0.11 14 1 0.02 -0.01 -0.03 -0.02 0.05 -0.03 -0.15 0.28 -0.25 15 8 -0.16 0.00 -0.19 0.00 0.27 0.00 0.01 0.00 0.17 16 16 -0.06 0.00 0.01 0.00 -0.50 0.00 -0.08 0.00 -0.02 17 8 -0.20 0.00 -0.04 0.00 0.28 0.00 0.20 0.00 0.08 18 1 0.02 0.01 -0.03 0.02 0.05 0.03 -0.15 -0.28 -0.25 19 1 0.02 -0.07 -0.11 0.17 0.17 0.30 0.11 0.11 -0.33 10 11 12 A A A Frequencies -- 366.2080 410.2180 442.5060 Red. masses -- 3.6330 2.5420 2.6365 Frc consts -- 0.2871 0.2520 0.3042 IR Inten -- 43.4882 0.5065 0.9950 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.03 -0.06 -0.08 -0.09 0.07 -0.07 0.14 2 6 0.06 -0.02 0.03 -0.03 0.02 0.08 -0.08 0.01 -0.10 3 6 0.05 0.00 -0.04 0.03 0.14 0.06 -0.01 0.10 -0.08 4 6 0.05 0.00 -0.04 -0.03 0.14 -0.06 0.01 0.10 0.08 5 6 0.06 0.02 0.03 0.03 0.02 -0.08 0.08 0.01 0.10 6 6 0.03 0.00 -0.03 0.06 -0.08 0.09 -0.07 -0.07 -0.14 7 1 -0.27 0.21 0.21 0.35 -0.06 -0.18 0.21 -0.03 -0.03 8 1 0.03 0.00 -0.04 -0.19 -0.14 -0.29 0.22 -0.10 0.49 9 1 0.10 -0.02 0.13 -0.12 0.02 0.15 -0.20 0.01 -0.14 10 6 -0.07 0.22 0.04 0.11 -0.04 -0.07 0.11 -0.03 0.02 11 6 -0.07 -0.22 0.04 -0.11 -0.04 0.07 -0.11 -0.03 -0.02 12 1 0.10 0.02 0.13 0.12 0.02 -0.15 0.20 0.01 0.14 13 1 0.03 0.00 -0.04 0.19 -0.14 0.29 -0.22 -0.10 -0.49 14 1 0.05 -0.46 0.06 0.06 -0.26 0.14 -0.10 -0.13 -0.04 15 8 0.00 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.00 16 16 -0.11 0.00 -0.09 0.00 0.00 0.00 0.00 0.01 0.00 17 8 0.14 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 0.05 0.46 0.06 -0.06 -0.26 -0.14 0.10 -0.13 0.04 19 1 -0.27 -0.21 0.21 -0.35 -0.06 0.18 -0.21 -0.03 0.03 13 14 15 A A A Frequencies -- 449.2676 486.3360 558.3642 Red. masses -- 2.9830 4.8319 6.7789 Frc consts -- 0.3547 0.6733 1.2452 IR Inten -- 47.1012 0.3609 1.1512 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.03 -0.14 0.13 0.10 0.25 0.02 -0.12 2 6 -0.05 0.03 -0.11 -0.16 0.11 0.05 0.05 0.35 -0.01 3 6 0.10 0.01 0.23 -0.18 -0.02 0.09 -0.16 0.02 0.05 4 6 0.10 -0.01 0.23 0.18 -0.02 -0.09 -0.16 -0.02 0.05 5 6 -0.05 -0.03 -0.11 0.16 0.11 -0.05 0.05 -0.35 -0.01 6 6 0.04 0.00 0.03 0.14 0.13 -0.10 0.25 -0.02 -0.12 7 1 -0.05 0.09 -0.30 0.09 -0.19 0.00 -0.12 -0.06 0.10 8 1 -0.01 -0.01 -0.06 -0.17 -0.02 0.19 0.14 -0.20 -0.05 9 1 -0.24 0.03 -0.49 -0.08 0.10 -0.02 0.06 0.33 0.03 10 6 0.00 0.03 -0.04 -0.12 -0.17 0.06 -0.14 -0.05 0.08 11 6 0.00 -0.03 -0.04 0.12 -0.17 -0.06 -0.14 0.05 0.08 12 1 -0.24 -0.03 -0.49 0.08 0.10 0.02 0.06 -0.33 0.03 13 1 -0.01 0.01 -0.06 0.17 -0.02 -0.19 0.14 0.20 -0.05 14 1 -0.02 0.09 -0.01 0.28 -0.35 0.03 -0.15 0.06 0.08 15 8 -0.02 0.00 0.04 0.00 0.00 0.00 0.01 0.00 0.00 16 16 -0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 18 1 -0.02 -0.09 -0.01 -0.28 -0.35 -0.03 -0.15 -0.06 0.08 19 1 -0.05 -0.09 -0.30 -0.09 -0.19 0.00 -0.12 0.06 0.10 16 17 18 A A A Frequencies -- 708.2469 729.4202 741.3104 Red. masses -- 3.1353 1.1333 1.0747 Frc consts -- 0.9266 0.3553 0.3480 IR Inten -- 0.0285 3.3456 0.0047 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.06 -0.01 0.00 -0.01 0.02 -0.01 0.00 2 6 0.00 -0.02 -0.04 -0.02 0.01 -0.02 0.01 0.00 -0.01 3 6 0.12 -0.03 0.26 0.00 0.00 -0.01 -0.01 0.00 -0.02 4 6 -0.12 -0.03 -0.26 0.00 0.00 -0.01 0.01 0.00 0.02 5 6 0.00 -0.02 0.04 -0.02 -0.01 -0.02 -0.01 0.00 0.01 6 6 -0.04 0.00 -0.06 -0.01 0.00 -0.01 -0.02 -0.01 0.00 7 1 0.02 0.06 -0.17 -0.19 0.10 -0.38 0.22 -0.13 0.45 8 1 0.06 0.03 0.07 0.09 0.00 0.21 0.02 0.01 -0.01 9 1 -0.20 -0.01 -0.53 0.09 0.00 0.22 -0.02 0.00 -0.06 10 6 -0.02 0.04 -0.03 0.02 -0.02 0.05 -0.02 0.01 -0.04 11 6 0.02 0.04 0.03 0.02 0.02 0.05 0.02 0.01 0.04 12 1 0.20 -0.01 0.53 0.09 0.00 0.22 0.02 0.00 0.06 13 1 -0.06 0.03 -0.07 0.09 0.00 0.21 -0.02 0.01 0.01 14 1 0.16 -0.06 0.12 0.27 0.15 0.32 0.28 0.17 0.34 15 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 16 16 0.00 0.00 0.00 -0.02 0.00 -0.02 0.00 -0.01 0.00 17 8 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 18 1 -0.16 -0.06 -0.12 0.27 -0.15 0.32 -0.28 0.17 -0.34 19 1 -0.02 0.06 0.17 -0.19 -0.10 -0.38 -0.22 -0.13 -0.45 19 20 21 A A A Frequencies -- 813.0150 820.6276 859.5255 Red. masses -- 1.2593 5.6166 2.7382 Frc consts -- 0.4904 2.2285 1.1919 IR Inten -- 73.9792 2.3848 6.3431 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.05 0.27 -0.16 -0.13 -0.05 0.03 0.03 2 6 0.03 0.00 0.06 0.06 0.22 -0.03 -0.09 0.14 0.05 3 6 -0.02 0.00 -0.05 -0.11 0.01 0.05 0.03 0.13 -0.05 4 6 -0.02 0.00 -0.05 0.11 0.01 -0.05 0.03 -0.13 -0.05 5 6 0.03 0.00 0.06 -0.06 0.22 0.03 -0.09 -0.14 0.05 6 6 0.02 0.00 0.05 -0.27 -0.16 0.13 -0.05 -0.03 0.03 7 1 -0.13 0.02 -0.11 -0.06 -0.03 -0.09 0.53 0.03 0.04 8 1 -0.24 0.00 -0.49 0.29 -0.05 -0.14 -0.14 -0.10 0.00 9 1 -0.12 0.00 -0.26 -0.06 0.20 0.09 -0.20 0.14 0.09 10 6 0.00 -0.03 0.02 -0.14 -0.05 0.08 0.10 0.10 -0.03 11 6 0.00 0.03 0.02 0.14 -0.05 -0.08 0.10 -0.10 -0.03 12 1 -0.12 0.00 -0.26 0.06 0.20 -0.09 -0.20 -0.14 0.09 13 1 -0.24 0.00 -0.49 -0.29 -0.05 0.14 -0.14 0.10 0.00 14 1 0.20 0.04 0.20 0.22 -0.25 -0.07 0.13 0.14 0.07 15 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 16 16 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 17 8 0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 -0.02 18 1 0.20 -0.04 0.20 -0.22 -0.25 0.07 0.13 -0.14 0.07 19 1 -0.13 -0.02 -0.11 0.06 -0.03 0.09 0.53 -0.03 0.04 22 23 24 A A A Frequencies -- 894.3095 944.5330 955.8836 Red. masses -- 1.4650 1.5137 1.6193 Frc consts -- 0.6903 0.7957 0.8718 IR Inten -- 1.1303 5.6565 7.1864 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.06 0.04 -0.02 0.02 -0.02 -0.02 -0.03 2 6 -0.03 -0.03 -0.10 0.02 -0.06 -0.05 -0.04 0.09 0.00 3 6 0.03 0.00 0.06 -0.02 0.01 -0.01 0.04 -0.02 0.05 4 6 -0.03 0.00 -0.06 -0.02 -0.01 -0.01 -0.04 -0.02 -0.05 5 6 0.03 -0.03 0.10 0.02 0.06 -0.05 0.04 0.09 0.00 6 6 0.03 0.01 0.06 0.04 0.02 0.02 0.02 -0.02 0.03 7 1 0.11 0.02 -0.06 0.31 0.05 -0.20 -0.33 -0.06 0.21 8 1 0.16 0.03 0.31 -0.04 0.04 -0.22 0.03 -0.14 0.20 9 1 0.27 -0.03 0.48 0.13 -0.06 0.15 -0.05 0.08 0.11 10 6 -0.01 0.03 0.01 -0.05 0.07 0.07 0.04 -0.07 -0.07 11 6 0.01 0.03 -0.01 -0.05 -0.07 0.07 -0.04 -0.07 0.07 12 1 -0.27 -0.03 -0.48 0.13 0.06 0.15 0.05 0.08 -0.11 13 1 -0.16 0.03 -0.31 -0.04 -0.04 -0.22 -0.03 -0.14 -0.20 14 1 0.14 -0.08 0.08 -0.30 0.39 -0.01 -0.30 0.39 -0.01 15 8 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 18 1 -0.14 -0.08 -0.08 -0.30 -0.39 -0.01 0.30 0.39 0.01 19 1 -0.11 0.02 0.06 0.31 -0.05 -0.20 0.33 -0.06 -0.21 25 26 27 A A A Frequencies -- 956.6675 976.2044 985.6467 Red. masses -- 1.6689 2.9047 1.6946 Frc consts -- 0.8999 1.6309 0.9700 IR Inten -- 21.3299 194.9166 0.0189 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.07 -0.02 -0.01 -0.04 -0.06 0.00 -0.13 2 6 -0.06 0.04 -0.08 0.04 0.00 0.07 0.05 -0.01 0.08 3 6 0.01 0.00 0.01 -0.03 0.02 -0.05 -0.01 0.00 -0.03 4 6 0.01 0.00 0.01 -0.03 -0.02 -0.05 0.01 0.00 0.03 5 6 -0.06 -0.04 -0.08 0.04 0.00 0.07 -0.05 -0.01 -0.08 6 6 0.02 -0.01 0.07 -0.02 0.01 -0.04 0.06 0.00 0.13 7 1 -0.18 0.05 -0.07 -0.02 0.15 -0.39 0.06 0.00 -0.02 8 1 -0.19 -0.03 -0.32 0.08 -0.01 0.17 0.26 0.03 0.51 9 1 0.17 0.03 0.43 -0.19 0.01 -0.30 -0.15 -0.01 -0.33 10 6 0.04 0.00 -0.02 0.03 0.05 0.06 -0.01 0.01 0.01 11 6 0.04 0.00 -0.02 0.03 -0.05 0.06 0.01 0.01 -0.01 12 1 0.17 -0.03 0.43 -0.19 -0.01 -0.30 0.15 -0.01 0.33 13 1 -0.19 0.03 -0.32 0.08 0.01 0.17 -0.26 0.03 -0.51 14 1 -0.03 -0.21 -0.16 -0.25 0.06 -0.17 0.02 -0.07 -0.03 15 8 0.07 0.00 -0.04 0.19 0.00 -0.09 0.00 0.00 0.00 16 16 -0.01 0.00 -0.01 -0.05 0.00 -0.04 0.00 0.00 0.00 17 8 -0.03 0.00 0.09 -0.07 0.00 0.20 0.00 0.00 0.00 18 1 -0.03 0.21 -0.16 -0.25 -0.06 -0.17 -0.02 -0.07 0.03 19 1 -0.18 -0.05 -0.07 -0.02 -0.15 -0.39 -0.06 0.00 0.02 28 29 30 A A A Frequencies -- 1025.1414 1049.1256 1103.5157 Red. masses -- 1.7309 1.1966 1.8017 Frc consts -- 1.0717 0.7760 1.2927 IR Inten -- 38.3477 2.1927 3.3094 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.08 0.15 0.03 2 6 -0.01 0.03 0.02 0.00 -0.01 -0.01 0.02 0.06 -0.01 3 6 -0.01 0.00 -0.03 0.00 0.00 0.03 0.01 -0.04 -0.01 4 6 -0.01 0.00 -0.03 0.00 0.00 -0.03 0.01 0.04 -0.01 5 6 -0.01 -0.03 0.02 0.00 -0.01 0.01 0.02 -0.06 -0.01 6 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.08 -0.15 0.03 7 1 -0.25 0.15 -0.35 0.29 -0.11 0.31 0.04 0.01 -0.03 8 1 -0.02 -0.05 0.03 0.01 0.03 -0.02 0.02 0.31 -0.01 9 1 -0.09 0.03 -0.05 0.03 -0.01 0.01 0.53 0.06 -0.27 10 6 0.07 0.02 0.04 -0.06 0.02 -0.06 0.00 0.01 0.01 11 6 0.07 -0.02 0.04 0.06 0.02 0.06 0.00 -0.01 0.01 12 1 -0.09 -0.03 -0.05 -0.03 -0.01 -0.01 0.53 -0.06 -0.27 13 1 -0.02 0.05 0.03 -0.01 0.03 0.02 0.02 -0.31 -0.01 14 1 -0.30 -0.19 -0.35 -0.32 -0.22 -0.38 -0.05 0.03 -0.02 15 8 -0.11 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.06 0.00 0.04 0.00 0.01 0.00 0.00 0.00 0.00 17 8 0.03 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.30 0.19 -0.35 0.32 -0.22 0.38 -0.05 -0.03 -0.02 19 1 -0.25 -0.15 -0.35 -0.29 -0.11 -0.31 0.04 -0.01 -0.03 31 32 33 A A A Frequencies -- 1165.0156 1193.3612 1223.1985 Red. masses -- 1.3488 1.0583 17.7482 Frc consts -- 1.0786 0.8880 15.6458 IR Inten -- 11.2419 1.5615 220.8414 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 2 6 0.00 -0.07 0.00 0.02 0.01 -0.01 0.00 0.01 0.00 3 6 -0.04 0.07 0.03 -0.02 0.04 0.01 0.00 0.00 0.01 4 6 0.04 0.07 -0.03 -0.02 -0.04 0.01 0.00 0.00 0.01 5 6 0.00 -0.07 0.00 0.02 -0.01 -0.01 0.00 -0.01 0.00 6 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 7 1 -0.17 -0.03 0.06 -0.03 0.00 0.00 -0.05 0.02 -0.02 8 1 0.24 0.51 -0.11 0.26 0.57 -0.13 0.01 0.02 0.01 9 1 -0.30 -0.06 0.15 -0.26 0.02 0.13 0.00 0.01 0.02 10 6 -0.01 -0.05 -0.01 0.01 0.00 0.00 0.02 0.01 -0.01 11 6 0.01 -0.05 0.01 0.01 0.00 0.00 0.02 -0.01 -0.01 12 1 0.30 -0.06 -0.15 -0.26 -0.02 0.13 0.00 -0.01 0.02 13 1 -0.24 0.51 0.11 0.26 -0.57 -0.13 0.01 -0.02 0.01 14 1 -0.03 0.05 -0.01 0.01 -0.04 -0.01 -0.13 -0.13 -0.19 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.49 0.00 -0.20 16 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.32 0.00 0.38 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.00 -0.54 18 1 0.03 0.05 0.01 0.01 0.04 -0.01 -0.13 0.13 -0.19 19 1 0.17 -0.03 -0.06 -0.03 0.00 0.00 -0.05 -0.02 -0.02 34 35 36 A A A Frequencies -- 1268.8146 1304.7061 1314.1225 Red. masses -- 1.3218 1.1456 1.1768 Frc consts -- 1.2537 1.1490 1.1974 IR Inten -- 0.0139 13.4116 56.0240 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.00 -0.02 0.00 -0.01 0.05 0.01 2 6 -0.01 -0.03 0.00 -0.04 0.03 0.02 0.01 0.02 0.00 3 6 -0.05 0.08 0.03 -0.02 -0.05 0.00 0.06 -0.01 -0.03 4 6 0.05 0.08 -0.03 0.02 -0.05 0.00 0.06 0.01 -0.03 5 6 0.01 -0.03 0.00 0.04 0.03 -0.02 0.01 -0.02 0.00 6 6 0.00 -0.03 0.00 0.00 -0.02 0.00 -0.01 -0.05 0.01 7 1 -0.07 -0.01 0.00 0.43 0.01 -0.28 -0.38 -0.01 0.26 8 1 0.05 0.07 -0.02 0.10 0.20 -0.05 -0.05 -0.03 0.02 9 1 0.61 -0.04 -0.29 0.00 0.02 0.00 -0.18 0.02 0.09 10 6 0.00 -0.03 -0.01 -0.01 0.00 0.01 0.02 0.01 0.00 11 6 0.00 -0.03 0.01 0.01 0.00 -0.01 0.02 -0.01 0.00 12 1 -0.61 -0.04 0.29 0.00 0.02 0.00 -0.18 -0.02 0.09 13 1 -0.05 0.07 0.02 -0.10 0.20 0.05 -0.05 0.03 0.02 14 1 -0.05 0.12 0.00 -0.15 0.39 0.02 -0.19 0.45 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.05 0.12 0.00 0.15 0.39 -0.02 -0.19 -0.45 0.00 19 1 0.07 -0.01 0.00 -0.43 0.01 0.28 -0.38 0.01 0.26 37 38 39 A A A Frequencies -- 1354.7710 1381.9457 1449.3279 Red. masses -- 2.0053 1.9510 6.6481 Frc consts -- 2.1685 2.1952 8.2277 IR Inten -- 0.1101 1.9048 28.9104 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.07 -0.02 -0.02 0.15 0.01 -0.03 0.17 0.02 2 6 0.10 -0.08 -0.05 0.06 0.00 -0.03 0.19 -0.11 -0.10 3 6 -0.06 0.08 0.04 0.05 -0.07 -0.02 -0.17 0.36 0.08 4 6 0.06 0.08 -0.04 0.05 0.07 -0.02 -0.17 -0.36 0.08 5 6 -0.10 -0.08 0.05 0.06 0.00 -0.03 0.19 0.11 -0.10 6 6 -0.04 0.07 0.02 -0.02 -0.15 0.01 -0.03 -0.17 0.02 7 1 0.17 -0.04 -0.14 0.26 -0.04 -0.17 -0.26 0.03 0.10 8 1 -0.20 -0.45 0.10 -0.13 -0.14 0.06 -0.22 -0.31 0.11 9 1 -0.19 -0.05 0.09 -0.47 0.02 0.23 0.02 -0.04 0.00 10 6 -0.06 -0.06 0.01 -0.07 -0.04 0.03 0.04 -0.02 -0.02 11 6 0.06 -0.06 -0.01 -0.07 0.04 0.03 0.04 0.02 -0.02 12 1 0.19 -0.05 -0.09 -0.47 -0.02 0.23 0.02 0.04 0.00 13 1 0.20 -0.45 -0.10 -0.13 0.14 0.06 -0.22 0.31 0.11 14 1 -0.10 0.31 -0.02 0.01 -0.21 -0.01 0.02 -0.07 -0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.10 0.31 0.02 0.01 0.21 -0.01 0.02 0.07 -0.02 19 1 -0.17 -0.04 0.14 0.26 0.04 -0.17 -0.26 -0.03 0.10 40 41 42 A A A Frequencies -- 1532.4208 1640.6201 1652.0154 Red. masses -- 7.0153 9.5787 9.8629 Frc consts -- 9.7063 15.1905 15.8592 IR Inten -- 73.3458 3.5656 2.3312 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.02 -0.04 -0.08 -0.05 0.04 0.28 0.32 -0.14 2 6 -0.16 -0.05 0.07 0.00 0.05 -0.01 -0.29 -0.21 0.14 3 6 0.28 0.26 -0.09 0.43 0.17 -0.16 -0.14 -0.06 0.05 4 6 0.28 -0.26 -0.09 -0.43 0.17 0.16 -0.14 0.06 0.05 5 6 -0.16 0.05 0.07 0.00 0.05 0.01 -0.29 0.21 0.14 6 6 0.08 -0.02 -0.04 0.08 -0.05 -0.04 0.28 -0.32 -0.14 7 1 -0.09 -0.12 -0.06 0.06 -0.17 -0.06 -0.01 0.06 0.03 8 1 0.10 0.08 -0.04 0.00 0.12 0.01 0.19 0.04 -0.10 9 1 0.24 -0.04 -0.09 0.09 0.03 -0.03 -0.04 -0.18 0.01 10 6 -0.17 -0.19 0.11 -0.31 -0.19 0.11 0.13 0.07 -0.05 11 6 -0.17 0.19 0.11 0.31 -0.19 -0.11 0.13 -0.07 -0.05 12 1 0.24 0.04 -0.09 -0.09 0.03 0.03 -0.04 0.18 0.01 13 1 0.10 -0.08 -0.04 0.00 0.12 -0.01 0.19 -0.04 -0.10 14 1 -0.24 -0.21 -0.14 0.18 0.11 -0.07 0.08 0.04 -0.04 15 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 -0.02 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.24 0.21 -0.14 -0.18 0.11 0.07 0.08 -0.04 -0.04 19 1 -0.09 0.12 -0.06 -0.06 -0.17 0.06 -0.01 -0.06 0.03 43 44 45 A A A Frequencies -- 1729.2827 2698.7274 2702.1284 Red. masses -- 9.5877 1.0940 1.0953 Frc consts -- 16.8927 4.6943 4.7117 IR Inten -- 0.4878 17.2374 90.0400 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.22 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.37 -0.16 0.18 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.10 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.37 -0.16 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.33 0.22 0.16 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 -0.02 0.00 0.07 0.36 0.07 0.07 0.38 0.07 8 1 0.03 -0.27 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 9 1 0.08 -0.17 -0.03 0.00 -0.03 0.00 0.00 -0.02 0.00 10 6 -0.01 -0.02 0.01 0.03 -0.04 -0.04 0.03 -0.04 -0.04 11 6 0.01 -0.02 -0.01 -0.03 -0.04 0.04 0.03 0.04 -0.04 12 1 -0.08 -0.17 0.03 0.00 -0.03 0.00 0.00 0.02 0.00 13 1 -0.03 -0.27 0.02 0.01 0.01 0.00 0.00 0.00 0.00 14 1 0.01 0.00 0.02 0.39 0.15 -0.42 -0.38 -0.14 0.42 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 -0.02 -0.39 0.15 0.42 -0.38 0.14 0.42 19 1 -0.01 -0.02 0.00 -0.07 0.36 -0.07 0.07 -0.38 0.07 46 47 48 A A A Frequencies -- 2744.0354 2748.4194 2753.7104 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7450 4.7575 4.7877 IR Inten -- 43.4833 53.1462 58.9204 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.02 -0.03 0.01 0.01 0.03 -0.02 -0.01 2 6 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.04 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 -0.03 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 6 6 0.03 0.02 -0.02 -0.03 -0.01 0.01 -0.03 -0.02 0.01 7 1 0.00 0.01 0.00 0.00 -0.03 -0.01 -0.02 -0.16 -0.04 8 1 0.42 -0.24 -0.21 0.33 -0.19 -0.16 -0.36 0.20 0.17 9 1 0.01 0.46 0.00 0.01 0.57 0.00 0.01 0.51 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 12 1 -0.01 0.46 0.00 0.01 -0.57 0.00 -0.01 0.51 0.00 13 1 -0.42 -0.24 0.21 0.33 0.19 -0.16 0.36 0.20 -0.17 14 1 0.02 0.01 -0.02 -0.03 -0.01 0.03 0.08 0.04 -0.09 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 0.01 0.02 -0.03 0.01 0.03 -0.08 0.04 0.09 19 1 0.00 0.01 0.00 0.00 0.03 -0.01 0.02 -0.16 0.04 49 50 51 A A A Frequencies -- 2761.0132 2761.6556 2770.5860 Red. masses -- 1.0554 1.0757 1.0577 Frc consts -- 4.7403 4.8335 4.7838 IR Inten -- 421.1150 249.3993 21.1311 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.04 0.02 0.02 0.01 -0.01 -0.01 2 6 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 -0.02 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 -0.01 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 6 6 -0.01 -0.01 0.00 -0.04 -0.02 0.02 0.01 0.01 -0.01 7 1 0.07 0.56 0.12 0.03 0.23 0.05 0.06 0.52 0.12 8 1 -0.10 0.06 0.05 0.43 -0.25 -0.21 -0.16 0.09 0.08 9 1 0.00 0.15 0.00 -0.01 -0.36 0.00 0.00 0.20 0.00 10 6 -0.02 -0.03 0.01 -0.01 -0.01 0.01 -0.02 -0.03 0.01 11 6 0.02 -0.03 -0.01 -0.01 0.01 0.01 -0.02 0.03 0.01 12 1 0.00 0.15 0.00 -0.01 0.36 0.00 0.00 -0.20 0.00 13 1 0.10 0.06 -0.05 0.43 0.25 -0.21 -0.16 -0.09 0.08 14 1 -0.23 -0.11 0.26 0.11 0.05 -0.12 0.23 0.11 -0.26 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.23 -0.11 -0.26 0.11 -0.05 -0.12 0.23 -0.11 -0.26 19 1 -0.07 0.56 -0.12 0.03 -0.23 0.05 0.06 -0.52 0.12 ------------------- - 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 16 and mass 31.97207 Atom 17 has atomic number 8 and mass 15.99491 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 -- 899.995122574.080952756.85732 X 0.99977 0.00000 -0.02126 Y 0.00000 1.00000 0.00000 Z 0.02126 0.00000 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09624 0.03365 0.03142 Rotational constants (GHZ): 2.00528 0.70112 0.65464 1 imaginary frequencies ignored. Zero-point vibrational energy 345405.5 (Joules/Mol) 82.55389 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.94 111.85 140.94 215.70 237.92 (Kelvin) 327.50 347.36 413.89 526.89 590.21 636.67 646.40 699.73 803.36 1019.01 1049.47 1066.58 1169.75 1180.70 1236.66 1286.71 1358.97 1375.30 1376.43 1404.54 1418.12 1474.95 1509.46 1587.71 1676.20 1716.98 1759.91 1825.54 1877.18 1890.73 1949.21 1988.31 2085.26 2204.81 2360.48 2376.88 2488.05 3882.86 3887.76 3948.05 3954.36 3961.97 3972.48 3973.40 3986.25 Zero-point correction= 0.131558 (Hartree/Particle) Thermal correction to Energy= 0.141999 Thermal correction to Enthalpy= 0.142943 Thermal correction to Gibbs Free Energy= 0.095060 Sum of electronic and zero-point Energies= 0.135560 Sum of electronic and thermal Energies= 0.146000 Sum of electronic and thermal Enthalpies= 0.146944 Sum of electronic and thermal Free Energies= 0.099062 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.105 38.333 100.778 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.236 Vibrational 87.328 32.372 29.277 Vibration 1 0.599 1.966 4.054 Vibration 2 0.599 1.964 3.947 Vibration 3 0.603 1.951 3.494 Vibration 4 0.618 1.903 2.673 Vibration 5 0.624 1.885 2.488 Vibration 6 0.651 1.799 1.898 Vibration 7 0.658 1.777 1.792 Vibration 8 0.685 1.697 1.488 Vibration 9 0.739 1.542 1.096 Vibration 10 0.774 1.448 0.926 Vibration 11 0.802 1.377 0.819 Vibration 12 0.808 1.363 0.798 Vibration 13 0.842 1.280 0.693 Vibration 14 0.914 1.121 0.527 Q Log10(Q) Ln(Q) Total Bot 0.188630D-43 -43.724389 -100.679127 Total V=0 0.613704D+17 16.787959 38.655703 Vib (Bot) 0.243563D-57 -57.613388 -132.659729 Vib (Bot) 1 0.279963D+01 0.447100 1.029486 Vib (Bot) 2 0.265005D+01 0.423253 0.974577 Vib (Bot) 3 0.209580D+01 0.321350 0.739935 Vib (Bot) 4 0.135252D+01 0.131145 0.301971 Vib (Bot) 5 0.122050D+01 0.086537 0.199258 Vib (Bot) 6 0.866186D+00 -0.062389 -0.143655 Vib (Bot) 7 0.811638D+00 -0.090638 -0.208701 Vib (Bot) 8 0.665622D+00 -0.176772 -0.407033 Vib (Bot) 9 0.498429D+00 -0.302397 -0.696294 Vib (Bot) 10 0.431218D+00 -0.365303 -0.841142 Vib (Bot) 11 0.389884D+00 -0.409065 -0.941907 Vib (Bot) 12 0.381931D+00 -0.418015 -0.962516 Vib (Bot) 13 0.342017D+00 -0.465952 -1.072894 Vib (Bot) 14 0.278796D+00 -0.554713 -1.277273 Vib (V=0) 0.792428D+03 2.898960 6.675102 Vib (V=0) 1 0.334392D+01 0.524256 1.207145 Vib (V=0) 2 0.319680D+01 0.504716 1.162151 Vib (V=0) 3 0.265462D+01 0.424002 0.976301 Vib (V=0) 4 0.194198D+01 0.288246 0.663710 Vib (V=0) 5 0.181894D+01 0.259819 0.598256 Vib (V=0) 6 0.150014D+01 0.176132 0.405558 Vib (V=0) 7 0.145329D+01 0.162351 0.373828 Vib (V=0) 8 0.133250D+01 0.124667 0.287055 Vib (V=0) 9 0.120600D+01 0.081346 0.187306 Vib (V=0) 10 0.116026D+01 0.064557 0.148648 Vib (V=0) 11 0.113404D+01 0.054629 0.125788 Vib (V=0) 12 0.112918D+01 0.052764 0.121494 Vib (V=0) 13 0.110579D+01 0.043671 0.100556 Vib (V=0) 14 0.107247D+01 0.030387 0.069969 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.904659D+06 5.956485 13.715313 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001080 0.000002607 -0.000000371 2 6 -0.000002270 0.000000412 0.000002111 3 6 0.000005993 0.000005164 -0.000002679 4 6 0.000006096 -0.000005195 -0.000002704 5 6 -0.000002276 -0.000000417 0.000002122 6 6 0.000001091 -0.000002605 -0.000000374 7 1 0.000000505 -0.000000371 0.000000555 8 1 -0.000000079 0.000000034 -0.000000042 9 1 -0.000000051 0.000000055 -0.000000094 10 6 -0.000009175 0.000000324 -0.000004179 11 6 -0.000009301 -0.000000330 -0.000004227 12 1 -0.000000051 -0.000000052 -0.000000096 13 1 -0.000000081 -0.000000035 -0.000000042 14 1 0.000000830 0.000000170 0.000001589 15 8 0.000000895 -0.000000010 -0.000000184 16 16 0.000005504 0.000000051 0.000005327 17 8 -0.000000046 -0.000000024 0.000001157 18 1 0.000000818 -0.000000181 0.000001560 19 1 0.000000519 0.000000401 0.000000570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009301 RMS 0.000002816 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005295 RMS 0.000001150 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 --- -0.04100 0.00609 0.00668 0.00731 0.00844 Eigenvalues --- 0.00852 0.01085 0.01490 0.01655 0.01704 Eigenvalues --- 0.01806 0.01998 0.02112 0.02234 0.02322 Eigenvalues --- 0.02566 0.02862 0.03017 0.03282 0.03590 Eigenvalues --- 0.03694 0.04569 0.06616 0.07902 0.10307 Eigenvalues --- 0.10514 0.10922 0.11043 0.11049 0.11630 Eigenvalues --- 0.14792 0.14917 0.15919 0.22737 0.23391 Eigenvalues --- 0.25951 0.26188 0.26916 0.27074 0.27523 Eigenvalues --- 0.27988 0.30574 0.35679 0.38932 0.42780 Eigenvalues --- 0.49749 0.52278 0.55779 0.59525 0.63731 Eigenvalues --- 0.70387 Eigenvectors required to have negative eigenvalues: R17 R14 D27 D22 D30 1 -0.52912 -0.52912 -0.29145 0.29145 -0.24289 D19 R22 R19 A29 R9 1 0.24289 -0.11451 -0.11451 0.10810 0.09881 Angle between quadratic step and forces= 115.38 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002085 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R2 2.73629 0.00000 0.00000 0.00000 0.00000 2.73629 R3 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R4 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R5 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R6 2.75871 0.00000 0.00000 -0.00001 -0.00001 2.75870 R7 2.59702 -0.00001 0.00000 0.00001 0.00001 2.59703 R8 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R9 2.59702 -0.00001 0.00000 0.00001 0.00001 2.59703 R10 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R11 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R12 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R13 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R14 4.47494 0.00000 0.00000 -0.00010 -0.00010 4.47484 R15 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R16 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R17 4.47494 0.00000 0.00000 -0.00010 -0.00010 4.47484 R18 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R19 4.68529 0.00000 0.00000 -0.00003 -0.00003 4.68526 R20 2.69421 0.00000 0.00000 0.00001 0.00001 2.69421 R21 2.69084 0.00000 0.00000 0.00001 0.00001 2.69085 R22 4.68529 0.00000 0.00000 -0.00003 -0.00003 4.68526 A1 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A2 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A3 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A4 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A5 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A6 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A7 2.05909 0.00000 0.00000 0.00000 0.00000 2.05910 A8 2.11851 0.00000 0.00000 0.00000 0.00000 2.11851 A9 2.09116 0.00000 0.00000 -0.00001 -0.00001 2.09115 A10 2.05909 0.00000 0.00000 0.00000 0.00000 2.05910 A11 2.09116 0.00000 0.00000 -0.00001 -0.00001 2.09115 A12 2.11851 0.00000 0.00000 0.00000 0.00000 2.11851 A13 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A14 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A15 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A16 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A17 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A18 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A19 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 A20 1.59438 0.00000 0.00000 0.00002 0.00002 1.59440 A21 2.16690 0.00000 0.00000 0.00000 0.00000 2.16689 A22 1.97792 0.00000 0.00000 -0.00003 -0.00003 1.97789 A23 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A24 2.16690 0.00000 0.00000 0.00000 0.00000 2.16689 A25 1.59438 0.00000 0.00000 0.00002 0.00002 1.59440 A26 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 A27 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A28 1.97792 0.00000 0.00000 -0.00003 -0.00003 1.97789 A29 1.27898 0.00000 0.00000 0.00002 0.00002 1.27900 A30 1.18660 0.00000 0.00000 0.00002 0.00002 1.18662 A31 1.86939 0.00000 0.00000 0.00002 0.00002 1.86940 A32 1.98241 0.00000 0.00000 0.00000 0.00000 1.98242 A33 1.86939 0.00000 0.00000 0.00002 0.00002 1.86940 A34 1.98241 0.00000 0.00000 0.00000 0.00000 1.98242 A35 1.18660 0.00000 0.00000 0.00002 0.00002 1.18662 A36 1.47364 0.00000 0.00000 0.00002 0.00002 1.47366 A37 2.43125 0.00000 0.00000 0.00000 0.00000 2.43125 A38 0.91241 0.00000 0.00000 0.00002 0.00002 0.91243 A39 2.24422 0.00000 0.00000 -0.00003 -0.00003 2.24419 A40 1.47364 0.00000 0.00000 0.00002 0.00002 1.47366 A41 2.43125 0.00000 0.00000 0.00001 0.00001 2.43125 D1 0.02600 0.00000 0.00000 0.00000 0.00000 0.02600 D2 -3.13348 0.00000 0.00000 0.00000 0.00000 -3.13348 D3 -3.12068 0.00000 0.00000 0.00000 0.00000 -3.12068 D4 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.13669 0.00000 0.00000 0.00000 0.00000 3.13670 D7 -3.13669 0.00000 0.00000 0.00000 0.00000 -3.13670 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.02534 0.00000 0.00000 0.00000 0.00000 -0.02534 D10 -2.98486 0.00000 0.00000 0.00003 0.00003 -2.98483 D11 3.13340 0.00000 0.00000 0.00000 0.00000 3.13341 D12 0.17388 0.00000 0.00000 0.00004 0.00004 0.17392 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -2.96247 0.00000 0.00000 0.00003 0.00003 -2.96244 D15 2.96247 0.00000 0.00000 -0.00003 -0.00003 2.96244 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.09461 0.00000 0.00000 0.00002 0.00002 0.09463 D18 2.16298 0.00000 0.00000 -0.00001 -0.00001 2.16298 D19 -2.68413 0.00000 0.00000 0.00005 0.00005 -2.68408 D20 -2.86162 0.00000 0.00000 0.00005 0.00005 -2.86157 D21 -0.79325 0.00000 0.00000 0.00002 0.00002 -0.79322 D22 0.64283 0.00000 0.00000 0.00008 0.00008 0.64290 D23 0.02534 0.00000 0.00000 0.00000 0.00000 0.02534 D24 -3.13340 0.00000 0.00000 0.00000 0.00000 -3.13341 D25 2.98486 0.00000 0.00000 -0.00003 -0.00003 2.98483 D26 -0.17388 0.00000 0.00000 -0.00004 -0.00004 -0.17392 D27 -0.64283 0.00000 0.00000 -0.00008 -0.00008 -0.64290 D28 0.79325 0.00000 0.00000 -0.00002 -0.00002 0.79322 D29 2.86162 0.00000 0.00000 -0.00005 -0.00005 2.86157 D30 2.68413 0.00000 0.00000 -0.00004 -0.00004 2.68408 D31 -2.16298 0.00000 0.00000 0.00001 0.00001 -2.16298 D32 -0.09461 0.00000 0.00000 -0.00002 -0.00002 -0.09463 D33 -0.02600 0.00000 0.00000 0.00000 0.00000 -0.02600 D34 3.12068 0.00000 0.00000 0.00000 0.00000 3.12068 D35 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D36 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D37 0.87974 0.00000 0.00000 -0.00001 -0.00001 0.87973 D38 1.34681 0.00000 0.00000 -0.00001 -0.00001 1.34680 D39 2.68151 0.00000 0.00000 0.00001 0.00001 2.68151 D40 -1.02174 0.00000 0.00000 -0.00002 -0.00002 -1.02176 D41 3.06235 0.00000 0.00000 -0.00002 -0.00002 3.06233 D42 -2.75377 0.00000 0.00000 -0.00001 -0.00001 -2.75379 D43 -1.41907 0.00000 0.00000 0.00000 0.00000 -1.41907 D44 1.16087 0.00000 0.00000 -0.00002 -0.00002 1.16084 D45 -0.87974 0.00000 0.00000 0.00001 0.00001 -0.87973 D46 -2.68151 0.00000 0.00000 -0.00001 -0.00001 -2.68151 D47 1.02173 0.00000 0.00000 0.00002 0.00002 1.02176 D48 -1.34681 0.00000 0.00000 0.00001 0.00001 -1.34680 D49 -3.06235 0.00000 0.00000 0.00002 0.00002 -3.06233 D50 1.41907 0.00000 0.00000 0.00000 0.00000 1.41907 D51 -1.16087 0.00000 0.00000 0.00003 0.00003 -1.16084 D52 2.75377 0.00000 0.00000 0.00001 0.00001 2.75379 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000106 0.001800 YES RMS Displacement 0.000021 0.001200 YES Predicted change in Energy= 6.518891D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3549 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0895 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0899 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4598 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4573 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3743 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0899 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0895 -DE/DX = 0.0 ! ! R13 R(7,10) 1.084 -DE/DX = 0.0 ! ! R14 R(10,16) 2.368 -DE/DX = 0.0 ! ! R15 R(10,18) 1.0859 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0859 -DE/DX = 0.0 ! ! R17 R(11,16) 2.368 -DE/DX = 0.0 ! ! R18 R(11,19) 1.084 -DE/DX = 0.0 ! ! R19 R(14,16) 2.4793 -DE/DX = 0.0 ! ! R20 R(15,16) 1.4257 -DE/DX = 0.0 ! ! R21 R(16,17) 1.4239 -DE/DX = 0.0 ! ! R22 R(16,18) 2.4794 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.5942 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.6235 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.7816 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.4123 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.4376 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.1426 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.9774 -DE/DX = 0.0 ! ! A8 A(2,3,10) 121.3817 -DE/DX = 0.0 ! ! A9 A(4,3,10) 119.8145 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.9774 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.8145 -DE/DX = 0.0 ! ! A12 A(5,4,11) 121.3817 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.4123 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.1426 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.4376 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.5942 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.7816 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.6235 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.1927 -DE/DX = 0.0 ! ! A20 A(3,10,16) 91.3514 -DE/DX = 0.0 ! ! A21 A(3,10,18) 124.154 -DE/DX = 0.0 ! ! A22 A(7,10,16) 113.3262 -DE/DX = 0.0 ! ! A23 A(7,10,18) 111.7794 -DE/DX = 0.0 ! ! A24 A(4,11,14) 124.154 -DE/DX = 0.0 ! ! A25 A(4,11,16) 91.3514 -DE/DX = 0.0 ! ! A26 A(4,11,19) 121.1927 -DE/DX = 0.0 ! ! A27 A(14,11,19) 111.7794 -DE/DX = 0.0 ! ! A28 A(16,11,19) 113.3262 -DE/DX = 0.0 ! ! A29 A(10,16,11) 73.28 -DE/DX = 0.0 ! ! A30 A(10,16,14) 67.9871 -DE/DX = 0.0 ! ! A31 A(10,16,15) 107.1079 -DE/DX = 0.0 ! ! A32 A(10,16,17) 113.5839 -DE/DX = 0.0 ! ! A33 A(11,16,15) 107.1079 -DE/DX = 0.0 ! ! A34 A(11,16,17) 113.584 -DE/DX = 0.0 ! ! A35 A(11,16,18) 67.9871 -DE/DX = 0.0 ! ! A36 A(14,16,15) 84.4335 -DE/DX = 0.0 ! ! A37 A(14,16,17) 139.3002 -DE/DX = 0.0 ! ! A38 A(14,16,18) 52.2773 -DE/DX = 0.0 ! ! A39 A(15,16,17) 128.5843 -DE/DX = 0.0 ! ! A40 A(15,16,18) 84.4335 -DE/DX = 0.0 ! ! A41 A(17,16,18) 139.3001 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.4898 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.5353 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -178.8018 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.1731 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.7193 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7193 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.4521 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -171.0201 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.5307 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 9.9627 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -169.7372 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 169.7372 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.0 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 5.4209 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) 123.9299 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) -153.7892 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -163.9587 -DE/DX = 0.0 ! ! D21 D(4,3,10,16) -45.4497 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) 36.8312 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 1.4521 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.5307 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 171.0201 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -9.9627 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -36.8313 -DE/DX = 0.0 ! ! D28 D(3,4,11,16) 45.4497 -DE/DX = 0.0 ! ! D29 D(3,4,11,19) 163.9587 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 153.7892 -DE/DX = 0.0 ! ! D31 D(5,4,11,16) -123.9299 -DE/DX = 0.0 ! ! D32 D(5,4,11,19) -5.4209 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -1.4898 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 178.8018 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.5353 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.1731 -DE/DX = 0.0 ! ! D37 D(3,10,16,11) 50.4056 -DE/DX = 0.0 ! ! D38 D(3,10,16,14) 77.1664 -DE/DX = 0.0 ! ! D39 D(3,10,16,15) 153.639 -DE/DX = 0.0 ! ! D40 D(3,10,16,17) -58.5411 -DE/DX = 0.0 ! ! D41 D(7,10,16,11) 175.4595 -DE/DX = 0.0 ! ! D42 D(7,10,16,14) -157.7796 -DE/DX = 0.0 ! ! D43 D(7,10,16,15) -81.307 -DE/DX = 0.0 ! ! D44 D(7,10,16,17) 66.5128 -DE/DX = 0.0 ! ! D45 D(4,11,16,10) -50.4056 -DE/DX = 0.0 ! ! D46 D(4,11,16,15) -153.639 -DE/DX = 0.0 ! ! D47 D(4,11,16,17) 58.5411 -DE/DX = 0.0 ! ! D48 D(4,11,16,18) -77.1664 -DE/DX = 0.0 ! ! D49 D(19,11,16,10) -175.4595 -DE/DX = 0.0 ! ! D50 D(19,11,16,15) 81.307 -DE/DX = 0.0 ! ! D51 D(19,11,16,17) -66.5129 -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 Dec 14 16:18:22 2017.