Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12632. 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 30-Nov-2017 ****************************************** %chk=H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\chel_ts_pm6.c hk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine gfprint 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 0.62802 -0.66222 -0.7187 C 0.67018 0.8059 -0.6024 C 1.8391 1.40212 0.04848 C 2.852 0.64262 0.51939 C 2.80447 -0.80626 0.41344 C 1.74813 -1.42165 -0.16179 C -0.49945 -1.28563 -1.15897 C -0.41362 1.55786 -0.92727 H 1.85839 2.48935 0.12436 H 3.72828 1.08431 0.99301 H 3.64636 -1.36857 0.8164 H 1.69611 -2.50741 -0.24395 H -0.62982 -2.3584 -1.06836 H -1.18771 1.27153 -1.63034 S -1.81492 -0.02611 0.40408 H -1.21879 -0.85252 -1.84805 H -0.479 2.60825 -0.66812 O -3.11102 0.04138 -0.17939 O -1.40748 -0.20953 1.75273 Add virtual bond connecting atoms S15 and C7 Dist= 4.54D+00. Add virtual bond connecting atoms S15 and C8 Dist= 4.72D+00. Add virtual bond connecting atoms S15 and H14 Dist= 4.71D+00. Add virtual bond connecting atoms S15 and H16 Dist= 4.67D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4733 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4634 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3615 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4647 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3585 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3508 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.09 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4535 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0896 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3511 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0897 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0901 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0845 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.4 calculate D2E/DX2 analytically ! ! R15 R(7,16) 1.0862 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0842 calculate D2E/DX2 analytically ! ! R17 R(8,15) 2.499 calculate D2E/DX2 analytically ! ! R18 R(8,17) 1.0839 calculate D2E/DX2 analytically ! ! R19 R(14,15) 2.4932 calculate D2E/DX2 analytically ! ! R20 R(15,16) 2.4719 calculate D2E/DX2 analytically ! ! R21 R(15,18) 1.423 calculate D2E/DX2 analytically ! ! R22 R(15,19) 1.4207 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.7214 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.3642 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.285 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.6145 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.6535 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.1722 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.6326 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 116.811 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.5526 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.7001 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.7802 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.5193 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.7047 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.5276 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.7673 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.6075 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 116.8509 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.5374 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 121.701 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 90.1714 calculate D2E/DX2 analytically ! ! A21 A(1,7,16) 124.8184 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 113.5057 calculate D2E/DX2 analytically ! ! A23 A(13,7,16) 111.5821 calculate D2E/DX2 analytically ! ! A24 A(2,8,14) 125.3438 calculate D2E/DX2 analytically ! ! A25 A(2,8,15) 88.2301 calculate D2E/DX2 analytically ! ! A26 A(2,8,17) 121.8273 calculate D2E/DX2 analytically ! ! A27 A(14,8,17) 111.5871 calculate D2E/DX2 analytically ! ! A28 A(15,8,17) 116.9399 calculate D2E/DX2 analytically ! ! A29 A(7,15,8) 71.2358 calculate D2E/DX2 analytically ! ! A30 A(7,15,14) 66.6609 calculate D2E/DX2 analytically ! ! A31 A(7,15,18) 104.8971 calculate D2E/DX2 analytically ! ! A32 A(7,15,19) 113.159 calculate D2E/DX2 analytically ! ! A33 A(8,15,16) 65.8765 calculate D2E/DX2 analytically ! ! A34 A(8,15,18) 105.2029 calculate D2E/DX2 analytically ! ! A35 A(8,15,19) 115.261 calculate D2E/DX2 analytically ! ! A36 A(14,15,16) 50.9429 calculate D2E/DX2 analytically ! ! A37 A(14,15,18) 82.523 calculate D2E/DX2 analytically ! ! A38 A(14,15,19) 140.3208 calculate D2E/DX2 analytically ! ! A39 A(16,15,18) 82.0642 calculate D2E/DX2 analytically ! ! A40 A(16,15,19) 138.81 calculate D2E/DX2 analytically ! ! A41 A(18,15,19) 131.0379 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.7271 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -170.7926 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 171.7494 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.2297 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.5217 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.2178 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -172.4567 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 8.2828 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) -167.5905 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) -49.5151 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,16) 29.4331 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) 3.1073 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) 121.1826 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,16) -159.8692 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 0.4944 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) 179.7916 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 171.9677 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -8.7351 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -26.1829 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) 46.6874 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,17) 167.6385 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 162.6018 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) -124.5279 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,17) -3.5768 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -0.9931 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 179.2367 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 179.7429 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.0272 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.204 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) -179.5953 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) 179.9836 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) 0.1844 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 1.0827 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.6914 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -179.1267 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.0992 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) 52.1225 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,14) 78.5935 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,18) 153.4381 calculate D2E/DX2 analytically ! ! D40 D(1,7,15,19) -58.0518 calculate D2E/DX2 analytically ! ! D41 D(13,7,15,8) 177.1759 calculate D2E/DX2 analytically ! ! D42 D(13,7,15,14) -156.353 calculate D2E/DX2 analytically ! ! D43 D(13,7,15,18) -81.5084 calculate D2E/DX2 analytically ! ! D44 D(13,7,15,19) 67.0016 calculate D2E/DX2 analytically ! ! D45 D(2,8,15,7) -52.055 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,16) -79.1197 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,18) -152.9517 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,19) 55.3408 calculate D2E/DX2 analytically ! ! D49 D(17,8,15,7) -177.234 calculate D2E/DX2 analytically ! ! D50 D(17,8,15,16) 155.7013 calculate D2E/DX2 analytically ! ! D51 D(17,8,15,18) 81.8692 calculate D2E/DX2 analytically ! ! D52 D(17,8,15,19) -69.8382 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 0.628021 -0.662221 -0.718700 2 6 0 0.670182 0.805903 -0.602399 3 6 0 1.839095 1.402119 0.048484 4 6 0 2.852000 0.642622 0.519389 5 6 0 2.804471 -0.806264 0.413444 6 6 0 1.748131 -1.421647 -0.161792 7 6 0 -0.499452 -1.285634 -1.158973 8 6 0 -0.413621 1.557858 -0.927271 9 1 0 1.858389 2.489346 0.124359 10 1 0 3.728276 1.084314 0.993005 11 1 0 3.646362 -1.368574 0.816402 12 1 0 1.696108 -2.507410 -0.243951 13 1 0 -0.629820 -2.358404 -1.068362 14 1 0 -1.187713 1.271528 -1.630344 15 16 0 -1.814919 -0.026106 0.404081 16 1 0 -1.218789 -0.852521 -1.848050 17 1 0 -0.479003 2.608245 -0.668120 18 8 0 -3.111024 0.041376 -0.179391 19 8 0 -1.407484 -0.209533 1.752725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473327 0.000000 3 C 2.513319 1.464746 0.000000 4 C 2.860343 2.458739 1.350764 0.000000 5 C 2.457526 2.861155 2.437643 1.453532 0.000000 6 C 1.463394 2.513581 2.833045 2.437979 1.351091 7 C 1.361499 2.460151 3.761751 4.215128 3.690284 8 C 2.461152 1.358531 2.459895 3.687108 4.212209 9 H 3.486679 2.184947 1.090042 2.133940 3.440885 10 H 3.948658 3.460457 2.135913 1.089616 2.182565 11 H 3.459170 3.949556 3.395976 2.182690 1.089655 12 H 2.184243 3.486983 3.923058 3.441145 2.134136 13 H 2.140436 3.452530 4.635129 4.863145 4.049598 14 H 2.804883 2.173764 3.463681 4.619108 4.942856 15 S 2.762831 2.807306 3.939301 4.715997 4.684816 16 H 2.173097 2.805393 4.246280 4.940804 4.615530 17 H 3.453116 2.138547 2.709583 4.045916 4.858997 18 O 3.842702 3.880845 5.138796 6.033858 6.005250 19 O 3.233597 3.300669 4.005263 4.515583 4.459857 6 7 8 9 10 6 C 0.000000 7 C 2.462620 0.000000 8 C 3.759864 2.854207 0.000000 9 H 3.922997 4.632152 2.671259 0.000000 10 H 3.396229 5.302956 4.589882 2.495023 0.000000 11 H 2.136109 4.593121 5.299798 4.308053 2.460601 12 H 1.090109 2.674039 4.630798 5.012939 4.308161 13 H 2.711832 1.084455 3.924762 5.578033 5.924065 14 H 4.246059 2.689790 1.084212 3.720323 5.575299 15 S 3.868213 2.400000 2.499015 4.460822 5.683914 16 H 3.459767 1.086213 2.702972 4.952524 6.024647 17 H 4.632119 3.924748 1.083857 2.470943 4.773143 18 O 5.074656 3.088826 3.183555 5.547962 7.016998 19 O 3.884907 3.234270 3.360627 4.538882 5.350443 11 12 13 14 15 11 H 0.000000 12 H 2.494952 0.000000 13 H 4.776801 2.472205 0.000000 14 H 6.027021 4.951654 3.715303 0.000000 15 S 5.638955 4.347887 3.002026 2.493216 0.000000 16 H 5.570934 3.715968 1.795127 2.135403 2.471928 17 H 5.919251 5.575029 4.985032 1.793030 3.142307 18 O 6.974369 5.441415 3.564490 2.705118 1.422983 19 O 5.268912 4.347325 3.630556 3.699594 1.420736 16 17 18 19 16 H 0.000000 17 H 3.730472 0.000000 18 O 2.676570 3.708801 0.000000 19 O 3.662597 3.829157 2.588064 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.628021 -0.662221 -0.718700 2 6 0 0.670182 0.805903 -0.602399 3 6 0 1.839095 1.402119 0.048484 4 6 0 2.852000 0.642622 0.519389 5 6 0 2.804471 -0.806264 0.413444 6 6 0 1.748131 -1.421647 -0.161792 7 6 0 -0.499452 -1.285634 -1.158973 8 6 0 -0.413621 1.557858 -0.927271 9 1 0 1.858389 2.489346 0.124359 10 1 0 3.728276 1.084314 0.993005 11 1 0 3.646362 -1.368574 0.816402 12 1 0 1.696108 -2.507410 -0.243951 13 1 0 -0.629820 -2.358404 -1.068362 14 1 0 -1.187713 1.271528 -1.630344 15 16 0 -1.814919 -0.026106 0.404081 16 1 0 -1.218789 -0.852521 -1.848050 17 1 0 -0.479003 2.608245 -0.668120 18 8 0 -3.111024 0.041376 -0.179391 19 8 0 -1.407484 -0.209533 1.752725 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9402801 0.7018159 0.6585853 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.186787606900 -1.251416074510 -1.358146150231 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.266460356828 1.522936214421 -1.138369111250 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 3.475385802612 2.649621165339 0.091621503301 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 5.389498847912 1.214379832148 0.981502987908 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 5.299682048187 -1.523617905415 0.781295952759 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 3.303488742276 -2.686523237616 -0.305742549018 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 C7 Shell 7 SP 6 bf 25 - 28 -0.943827588057 -2.429495907246 -2.190141543935 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 29 - 32 -0.781630491874 2.943925233429 -1.752288219493 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 33 - 33 3.511846183389 4.704182439533 0.235004473634 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 34 - 34 7.045420506669 2.049056743392 1.876507520060 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 35 - 35 6.890625469462 -2.586229810891 1.542776215814 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 36 - 36 3.205179514902 -4.738317952608 -0.461000558369 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 -1.190187409255 -4.456737410250 -2.018911569308 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 -2.244452374788 2.402839953195 -3.080903640919 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 S15 Shell 15 SPD 6 bf 39 - 47 -3.429699949382 -0.049332924775 0.763602446977 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 H16 Shell 16 S 6 bf 48 - 48 -2.303177513409 -1.611030949498 -3.492308358405 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 49 - 49 -0.905184561288 4.928868997259 -1.262563802429 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 O18 Shell 18 SP 6 bf 50 - 53 -5.878983438550 0.078189579809 -0.338999839230 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 O19 Shell 19 SP 6 bf 54 - 57 -2.659759383234 -0.395959721939 3.312170257736 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1291433655 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) = 0.250820635642E-02 A.U. after 21 cycles NFock= 20 Conv=0.31D-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=1.56D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.99D-03 Max=7.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.51D-03 Max=2.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.43D-04 Max=3.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.05D-05 Max=6.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.19D-05 Max=2.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.90D-06 Max=4.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.51D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.38D-07 Max=3.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.18D-07 Max=9.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.90D-08 Max=2.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.62D-09 Max=4.84D-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 -- -1.17720 -1.10790 -1.09495 -1.03182 -0.99999 Alpha occ. eigenvalues -- -0.91288 -0.85598 -0.78126 -0.73590 -0.73009 Alpha occ. eigenvalues -- -0.64140 -0.62094 -0.60348 -0.55314 -0.54980 Alpha occ. eigenvalues -- -0.54211 -0.53803 -0.53200 -0.51938 -0.50882 Alpha occ. eigenvalues -- -0.48343 -0.46561 -0.44166 -0.43257 -0.42977 Alpha occ. eigenvalues -- -0.41436 -0.40394 -0.33403 -0.32768 Alpha virt. eigenvalues -- -0.05056 -0.01397 0.01920 0.02720 0.03954 Alpha virt. eigenvalues -- 0.08157 0.10560 0.12800 0.13246 0.14448 Alpha virt. eigenvalues -- 0.15765 0.17221 0.17882 0.18454 0.19786 Alpha virt. eigenvalues -- 0.19805 0.20358 0.20440 0.20894 0.21374 Alpha virt. eigenvalues -- 0.21476 0.21497 0.22171 0.29654 0.30225 Alpha virt. eigenvalues -- 0.30759 0.31317 0.34543 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17720 -1.10790 -1.09495 -1.03182 -0.99999 1 1 C 1S 0.05814 0.41172 -0.05941 -0.25549 0.30161 2 1PX -0.02476 0.02890 -0.00023 0.18233 -0.00835 3 1PY 0.00777 0.05162 -0.00661 -0.03213 -0.20512 4 1PZ 0.00375 0.03534 0.00522 0.06943 -0.00022 5 2 C 1S 0.05398 0.41053 -0.06252 -0.25131 -0.30822 6 1PX -0.02235 0.02614 0.00079 0.18282 -0.00140 7 1PY -0.00957 -0.05858 0.00375 0.01285 -0.20328 8 1PZ 0.00173 0.02588 0.00527 0.07250 -0.02999 9 3 C 1S 0.01588 0.32784 -0.04622 0.17696 -0.37637 10 1PX -0.00844 -0.01929 0.00232 0.14945 0.03966 11 1PY -0.00600 -0.11353 0.01472 -0.07460 -0.00001 12 1PZ -0.00296 -0.01573 0.00347 0.06809 0.01909 13 4 C 1S 0.00776 0.29857 -0.04217 0.38895 -0.16716 14 1PX -0.00515 -0.09940 0.01327 -0.04014 0.07097 15 1PY -0.00121 -0.03666 0.00486 -0.05948 -0.12310 16 1PZ -0.00225 -0.05274 0.00753 -0.02531 0.02885 17 5 C 1S 0.00799 0.29877 -0.04147 0.38740 0.17326 18 1PX -0.00532 -0.09652 0.01237 -0.03508 -0.07832 19 1PY 0.00168 0.05024 -0.00724 0.06608 -0.11139 20 1PZ -0.00214 -0.04668 0.00650 -0.01586 -0.04652 21 6 C 1S 0.01760 0.32863 -0.04377 0.17264 0.37745 22 1PX -0.00926 -0.01223 0.00038 0.15432 -0.03613 23 1PY 0.00692 0.11588 -0.01510 0.05393 0.00618 24 1PZ -0.00234 0.00082 0.00114 0.07837 -0.01780 25 7 C 1S 0.06552 0.20362 -0.05344 -0.32019 0.30522 26 1PX -0.00761 0.09011 0.00020 -0.05770 0.10027 27 1PY 0.02338 0.06076 -0.01521 -0.07771 -0.00533 28 1PZ 0.02047 0.03853 0.00396 -0.01989 0.03891 29 8 C 1S 0.05545 0.20281 -0.05504 -0.31388 -0.31144 30 1PX -0.00590 0.08567 -0.00136 -0.05128 -0.10270 31 1PY -0.02431 -0.07140 0.01467 0.08305 0.00859 32 1PZ 0.01220 0.02748 0.00422 -0.00631 -0.03881 33 9 H 1S 0.00525 0.10083 -0.01494 0.04637 -0.17250 34 10 H 1S 0.00138 0.08505 -0.01233 0.14487 -0.06687 35 11 H 1S 0.00143 0.08511 -0.01210 0.14430 0.06938 36 12 H 1S 0.00617 0.10104 -0.01380 0.04436 0.17233 37 13 H 1S 0.02259 0.06635 -0.01777 -0.10748 0.14054 38 14 H 1S 0.03507 0.07073 -0.03782 -0.14193 -0.09391 39 15 S 1S 0.63528 -0.02668 -0.00734 -0.01691 0.00020 40 1PX -0.15200 0.11387 0.30318 -0.09113 0.00338 41 1PY -0.02427 -0.00322 -0.04720 -0.00280 -0.04218 42 1PZ 0.13949 0.00448 0.36904 0.06261 -0.01011 43 1D 0 0.04220 0.00537 0.07200 0.00213 -0.00027 44 1D+1 0.07807 -0.01454 -0.01006 0.01484 -0.00131 45 1D-1 -0.01654 0.00048 -0.01185 -0.00197 0.00334 46 1D+2 0.05141 -0.01163 -0.04260 0.00687 0.00004 47 1D-2 -0.01004 0.00131 0.00062 -0.00121 -0.00352 48 16 H 1S 0.03862 0.07081 -0.03836 -0.14361 0.09220 49 17 H 1S 0.01780 0.06604 -0.01860 -0.10474 -0.14270 50 18 O 1S 0.43042 -0.15045 -0.57045 0.08787 -0.00226 51 1PX 0.22245 -0.04414 -0.17544 0.00872 0.00007 52 1PY -0.01642 0.00321 0.00539 -0.00233 -0.01037 53 1PZ 0.12883 -0.03154 -0.04913 0.02967 -0.00249 54 19 O 1S 0.44762 0.02544 0.58653 0.04972 -0.00768 55 1PX -0.10064 0.01723 -0.03239 -0.02358 0.00175 56 1PY 0.03165 0.00067 0.02436 0.00173 -0.01037 57 1PZ -0.24063 -0.00968 -0.17709 -0.00262 -0.00025 6 7 8 9 10 O O O O O Eigenvalues -- -0.91288 -0.85598 -0.78126 -0.73590 -0.73009 1 1 C 1S 0.12963 -0.19610 0.21087 0.20980 0.00731 2 1PX -0.16003 -0.21560 -0.02757 0.12382 0.05155 3 1PY -0.07697 -0.05349 0.31304 -0.13595 0.01135 4 1PZ -0.07125 -0.09484 -0.00555 0.04496 0.07192 5 2 C 1S -0.13637 -0.19002 0.21024 -0.19949 -0.06589 6 1PX 0.15400 -0.21394 -0.04615 -0.14461 -0.00440 7 1PY -0.09640 0.08422 -0.30673 -0.10044 -0.06317 8 1PZ 0.05581 -0.08359 -0.05379 -0.08320 0.03523 9 3 C 1S 0.28686 -0.19471 -0.28504 -0.13490 0.01280 10 1PX 0.16823 0.14580 -0.02700 0.25058 0.05824 11 1PY -0.02522 0.00451 -0.19792 -0.02887 -0.01406 12 1PZ 0.08061 0.08095 -0.02903 0.12772 0.03921 13 4 C 1S 0.28790 0.29027 0.09966 0.24401 0.01471 14 1PX -0.05806 0.15211 0.09726 0.08225 -0.03515 15 1PY 0.19121 -0.13048 -0.20843 0.13345 0.06095 16 1PZ -0.01965 0.07214 0.03600 0.04932 -0.00978 17 5 C 1S -0.28241 0.29592 0.09836 -0.23101 -0.07521 18 1PX 0.07168 0.15924 0.11020 -0.05199 -0.06485 19 1PY 0.18332 0.10479 0.19494 0.15475 0.00013 20 1PZ 0.04814 0.08941 0.06593 -0.01985 -0.02853 21 6 C 1S -0.28869 -0.19255 -0.28535 0.11964 0.06433 22 1PX -0.16521 0.14955 -0.01528 -0.25410 -0.03679 23 1PY -0.00271 -0.02616 0.20117 0.00327 0.00611 24 1PZ -0.08154 0.08167 0.00025 -0.13611 -0.00830 25 7 C 1S 0.35263 0.27751 -0.17185 -0.22551 -0.12611 26 1PX 0.03068 -0.10778 0.06574 0.20988 -0.02785 27 1PY -0.00032 -0.00220 0.17411 0.04516 0.05511 28 1PZ 0.00523 -0.05222 0.03017 0.08722 0.06431 29 8 C 1S -0.35228 0.28293 -0.17109 0.25911 -0.02300 30 1PX -0.03322 -0.10538 0.05417 -0.18528 -0.09812 31 1PY 0.00336 0.01687 -0.17996 0.08771 -0.02709 32 1PZ -0.00616 -0.04951 0.00092 -0.08862 0.01317 33 9 H 1S 0.11842 -0.07788 -0.24877 -0.07014 -0.00136 34 10 H 1S 0.14075 0.18816 0.05106 0.19666 0.00134 35 11 H 1S -0.13781 0.19136 0.05019 -0.18186 -0.07175 36 12 H 1S -0.11911 -0.07689 -0.24860 0.06580 0.02585 37 13 H 1S 0.15895 0.13327 -0.18477 -0.14596 -0.08662 38 14 H 1S -0.14163 0.19613 -0.08210 0.20939 0.03499 39 15 S 1S 0.00382 0.08006 0.00159 -0.09741 0.49904 40 1PX 0.00578 0.07059 0.00720 -0.01509 0.06273 41 1PY -0.05784 0.00190 0.00551 0.07533 0.02207 42 1PZ -0.01251 -0.06291 0.00153 0.02365 -0.05061 43 1D 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1.00774 25 7 C 1S 1.13175 26 1PX 1.05951 27 1PY 1.14206 28 1PZ 1.07441 29 8 C 1S 1.13119 30 1PX 1.06189 31 1PY 1.12254 32 1PZ 1.07747 33 9 H 1S 0.84433 34 10 H 1S 0.84940 35 11 H 1S 0.84965 36 12 H 1S 0.84355 37 13 H 1S 0.83366 38 14 H 1S 0.82474 39 15 S 1S 1.85681 40 1PX 0.82785 41 1PY 0.76028 42 1PZ 0.81464 43 1D 0 0.10874 44 1D+1 0.21499 45 1D-1 0.05617 46 1D+2 0.07057 47 1D-2 0.04609 48 16 H 1S 0.82187 49 17 H 1S 0.83534 50 18 O 1S 1.87379 51 1PX 1.53604 52 1PY 1.61953 53 1PZ 1.61815 54 19 O 1S 1.87403 55 1PX 1.64758 56 1PY 1.60834 57 1PZ 1.48876 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.934019 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.943835 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172770 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125949 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.121095 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.176639 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 C 4.407725 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.393078 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844333 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849403 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849655 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843549 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.833661 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824738 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.756123 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.821875 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.835335 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.647506 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.618713 Mulliken charges: 1 1 C 0.065981 2 C 0.056165 3 C -0.172770 4 C -0.125949 5 C -0.121095 6 C -0.176639 7 C -0.407725 8 C -0.393078 9 H 0.155667 10 H 0.150597 11 H 0.150345 12 H 0.156451 13 H 0.166339 14 H 0.175262 15 S 1.243877 16 H 0.178125 17 H 0.164665 18 O -0.647506 19 O -0.618713 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.065981 2 C 0.056165 3 C -0.017103 4 C 0.024648 5 C 0.029250 6 C -0.020188 7 C -0.063261 8 C -0.053151 15 S 1.243877 18 O -0.647506 19 O -0.618713 APT charges: 1 1 C 0.065981 2 C 0.056165 3 C -0.172770 4 C -0.125949 5 C -0.121095 6 C -0.176639 7 C -0.407725 8 C -0.393078 9 H 0.155667 10 H 0.150597 11 H 0.150345 12 H 0.156451 13 H 0.166339 14 H 0.175262 15 S 1.243877 16 H 0.178125 17 H 0.164665 18 O -0.647506 19 O -0.618713 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.065981 2 C 0.056165 3 C -0.017103 4 C 0.024648 5 C 0.029250 6 C -0.020188 7 C -0.063261 8 C -0.053151 15 S 1.243877 18 O -0.647506 19 O -0.618713 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2855 Y= 0.2897 Z= -1.8229 Tot= 3.7685 N-N= 3.371291433655D+02 E-N=-6.023839276087D+02 KE=-3.432915216507D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.177196 -0.909311 2 O -1.107896 -1.100038 3 O -1.094947 -0.874866 4 O -1.031824 -1.024939 5 O -0.999991 -1.004253 6 O -0.912885 -0.911105 7 O -0.855977 -0.857870 8 O -0.781263 -0.776440 9 O -0.735897 -0.731230 10 O -0.730091 -0.609168 11 O -0.641400 -0.623955 12 O -0.620935 -0.577678 13 O -0.603475 -0.609095 14 O -0.553139 -0.411788 15 O -0.549799 -0.456356 16 O -0.542106 -0.442144 17 O -0.538032 -0.519224 18 O -0.532003 -0.415017 19 O -0.519380 -0.528019 20 O -0.508820 -0.481698 21 O -0.483427 -0.442078 22 O -0.465607 -0.448499 23 O -0.441664 -0.436806 24 O -0.432573 -0.269727 25 O -0.429766 -0.271176 26 O -0.414360 -0.391294 27 O -0.403939 -0.409147 28 O -0.334025 -0.316175 29 O -0.327676 -0.315481 30 V -0.050560 -0.302230 31 V -0.013968 -0.158109 32 V 0.019199 -0.256027 33 V 0.027202 -0.244076 34 V 0.039537 -0.104723 35 V 0.081565 -0.238736 36 V 0.105596 -0.030116 37 V 0.127997 -0.217823 38 V 0.132461 -0.210313 39 V 0.144475 -0.230552 40 V 0.157653 -0.196932 41 V 0.172206 -0.213218 42 V 0.178824 -0.197811 43 V 0.184541 -0.209788 44 V 0.197855 -0.234145 45 V 0.198052 -0.221059 46 V 0.203585 -0.239223 47 V 0.204395 -0.240322 48 V 0.208941 -0.267821 49 V 0.213741 -0.221259 50 V 0.214763 -0.229346 51 V 0.214968 -0.230131 52 V 0.221710 -0.236893 53 V 0.296539 -0.064056 54 V 0.302253 -0.124069 55 V 0.307593 -0.094948 56 V 0.313167 -0.105580 57 V 0.345429 -0.040131 Total kinetic energy from orbitals=-3.432915216507D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 119.220 -4.039 77.776 35.023 -0.878 56.311 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 0.000009594 -0.000042454 -0.000002914 2 6 0.000030090 0.000036346 0.000007250 3 6 -0.000034989 -0.000012674 -0.000017970 4 6 0.000016277 -0.000011744 0.000006503 5 6 -0.000000384 -0.000008687 0.000002425 6 6 -0.000009275 0.000029009 -0.000003902 7 6 0.005312399 -0.005058731 -0.006293173 8 6 0.004066469 0.004577924 -0.003869111 9 1 0.000002352 0.000009531 0.000001595 10 1 0.000000442 0.000001449 0.000002364 11 1 -0.000003122 -0.000000888 -0.000001637 12 1 0.000006477 -0.000006953 -0.000001412 13 1 -0.000008277 0.000001102 -0.000003070 14 1 0.000001656 0.000004732 -0.000001707 15 16 -0.009430921 0.000487073 0.010213055 16 1 -0.000003879 -0.000003323 0.000001024 17 1 -0.000011276 -0.000000891 0.000003478 18 8 0.000051008 -0.000006656 -0.000000852 19 8 0.000005359 0.000005835 -0.000041947 ------------------------------------------------------------------- Cartesian Forces: Max 0.010213055 RMS 0.002440083 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007086300 RMS 0.000966643 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 --- -0.00930 0.00390 0.00499 0.00646 0.00790 Eigenvalues --- 0.00797 0.01029 0.01148 0.01434 0.01553 Eigenvalues --- 0.01668 0.01922 0.01987 0.02219 0.02286 Eigenvalues --- 0.02538 0.02863 0.03000 0.03111 0.03359 Eigenvalues --- 0.03451 0.04010 0.06383 0.07902 0.09876 Eigenvalues --- 0.10379 0.10905 0.11036 0.11062 0.11297 Eigenvalues --- 0.14711 0.14799 0.16047 0.22936 0.23587 Eigenvalues --- 0.25861 0.26179 0.27047 0.27139 0.27486 Eigenvalues --- 0.27964 0.30033 0.37536 0.38374 0.41956 Eigenvalues --- 0.50149 0.52842 0.58821 0.63335 0.64997 Eigenvalues --- 0.71146 Eigenvectors required to have negative eigenvalues: R17 R14 D11 D19 D14 1 0.50467 0.47307 -0.31778 0.30644 -0.23841 D22 R19 R20 D21 D9 1 0.23378 0.15740 0.14516 0.10932 -0.10135 RFO step: Lambda0=4.811724470D-03 Lambda=-1.30761700D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.703 Iteration 1 RMS(Cart)= 0.04760102 RMS(Int)= 0.00288265 Iteration 2 RMS(Cart)= 0.00353642 RMS(Int)= 0.00069815 Iteration 3 RMS(Cart)= 0.00000970 RMS(Int)= 0.00069810 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00069810 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78418 0.00109 0.00000 -0.01798 -0.01865 2.76553 R2 2.76541 -0.00005 0.00000 -0.00827 -0.00840 2.75701 R3 2.57286 0.00054 0.00000 0.01761 0.01685 2.58971 R4 2.76797 -0.00005 0.00000 -0.00907 -0.00913 2.75884 R5 2.56725 0.00063 0.00000 0.01953 0.01982 2.58708 R6 2.55257 0.00006 0.00000 0.00503 0.00517 2.55775 R7 2.05988 0.00001 0.00000 -0.00018 -0.00018 2.05970 R8 2.74678 0.00008 0.00000 -0.00692 -0.00671 2.74006 R9 2.05908 0.00000 0.00000 0.00000 0.00000 2.05908 R10 2.55319 0.00003 0.00000 0.00481 0.00488 2.55807 R11 2.05915 0.00000 0.00000 -0.00017 -0.00017 2.05898 R12 2.06001 0.00001 0.00000 -0.00029 -0.00029 2.05972 R13 2.04932 0.00000 0.00000 0.00055 0.00055 2.04987 R14 4.53534 0.00709 0.00000 -0.08716 -0.08725 4.44809 R15 2.05265 -0.00013 0.00000 -0.00032 -0.00043 2.05222 R16 2.04886 0.00003 0.00000 0.00123 0.00209 2.05095 R17 4.72245 0.00535 0.00000 -0.22333 -0.22423 4.49822 R18 2.04819 0.00000 0.00000 0.00059 0.00059 2.04878 R19 4.71150 0.00133 0.00000 -0.04654 -0.04583 4.66567 R20 4.67127 0.00181 0.00000 -0.02186 -0.02140 4.64987 R21 2.68905 -0.00005 0.00000 0.00565 0.00565 2.69470 R22 2.68480 -0.00004 0.00000 0.00688 0.00688 2.69168 A1 2.05463 -0.00008 0.00000 0.00362 0.00409 2.05872 A2 2.10075 0.00006 0.00000 -0.00972 -0.01206 2.08869 A3 2.11682 0.00006 0.00000 0.00133 0.00273 2.11955 A4 2.05276 -0.00011 0.00000 0.00397 0.00392 2.05668 A5 2.10580 0.00014 0.00000 -0.01118 -0.01247 2.09333 A6 2.11485 0.00001 0.00000 0.00225 0.00296 2.11782 A7 2.12289 0.00000 0.00000 -0.00261 -0.00283 2.12006 A8 2.03874 0.00001 0.00000 0.00381 0.00391 2.04265 A9 2.12149 0.00000 0.00000 -0.00127 -0.00116 2.12033 A10 2.10661 0.00011 0.00000 -0.00114 -0.00109 2.10553 A11 2.12547 -0.00005 0.00000 -0.00196 -0.00198 2.12349 A12 2.05110 -0.00005 0.00000 0.00309 0.00307 2.05417 A13 2.10669 0.00010 0.00000 -0.00149 -0.00152 2.10517 A14 2.05124 -0.00005 0.00000 0.00310 0.00312 2.05436 A15 2.12524 -0.00005 0.00000 -0.00161 -0.00160 2.12364 A16 2.12245 -0.00001 0.00000 -0.00236 -0.00273 2.11972 A17 2.03943 0.00001 0.00000 0.00356 0.00374 2.04317 A18 2.12123 0.00000 0.00000 -0.00125 -0.00107 2.12016 A19 2.12408 0.00015 0.00000 -0.00916 -0.00882 2.11526 A20 1.57379 0.00109 0.00000 0.03247 0.03278 1.60657 A21 2.17849 0.00015 0.00000 -0.00689 -0.00837 2.17013 A22 1.98105 -0.00017 0.00000 -0.00942 -0.00981 1.97124 A23 1.94748 0.00003 0.00000 0.00065 -0.00006 1.94741 A24 2.18766 -0.00001 0.00000 -0.00954 -0.01211 2.17555 A25 1.53991 0.00131 0.00000 0.05197 0.05298 1.59289 A26 2.12629 0.00014 0.00000 -0.00862 -0.00841 2.11788 A27 1.94756 0.00004 0.00000 0.00125 0.00032 1.94788 A28 2.04099 -0.00054 0.00000 -0.06518 -0.06546 1.97552 A29 1.24330 -0.00135 0.00000 0.03681 0.03557 1.27887 A30 1.16345 -0.00082 0.00000 0.02781 0.02932 1.19277 A31 1.83080 0.00031 0.00000 0.05127 0.05036 1.88116 A32 1.97500 0.00010 0.00000 0.00616 0.00696 1.98196 A33 1.14976 -0.00073 0.00000 0.04012 0.03967 1.18943 A34 1.83614 0.00028 0.00000 0.04351 0.04243 1.87857 A35 2.01168 0.00007 0.00000 -0.04660 -0.04696 1.96473 A36 0.88912 -0.00016 0.00000 0.02743 0.02963 0.91875 A37 1.44030 0.00040 0.00000 0.04158 0.04109 1.48139 A38 2.44906 -0.00025 0.00000 -0.03393 -0.03567 2.41339 A39 1.43229 0.00045 0.00000 0.05044 0.04976 1.48205 A40 2.42269 -0.00032 0.00000 0.01135 0.01177 2.43446 A41 2.28704 -0.00004 0.00000 -0.04324 -0.04441 2.24263 D1 0.01269 0.00002 0.00000 -0.01694 -0.01697 -0.00428 D2 -2.98089 -0.00033 0.00000 0.02023 0.01987 -2.96103 D3 2.99759 0.00031 0.00000 -0.05053 -0.05002 2.94757 D4 0.00401 -0.00004 0.00000 -0.01337 -0.01318 -0.00917 D5 -0.02656 0.00008 0.00000 0.00591 0.00586 -0.02070 D6 3.12794 0.00008 0.00000 0.01038 0.01035 3.13830 D7 -3.00994 -0.00021 0.00000 0.04088 0.04092 -2.96902 D8 0.14456 -0.00021 0.00000 0.04535 0.04541 0.18997 D9 -2.92501 -0.00023 0.00000 0.06757 0.06711 -2.85790 D10 -0.86420 0.00037 0.00000 0.07580 0.07511 -0.78909 D11 0.51370 -0.00171 0.00000 0.13505 0.13435 0.64805 D12 0.05423 0.00005 0.00000 0.03291 0.03294 0.08717 D13 2.11504 0.00066 0.00000 0.04114 0.04094 2.15598 D14 -2.79024 -0.00142 0.00000 0.10040 0.10018 -2.69007 D15 0.00863 -0.00011 0.00000 0.01790 0.01795 0.02658 D16 3.13796 -0.00011 0.00000 0.01232 0.01238 -3.13285 D17 3.00140 0.00025 0.00000 -0.02067 -0.02081 2.98059 D18 -0.15246 0.00025 0.00000 -0.02625 -0.02638 -0.17884 D19 -0.45698 0.00133 0.00000 -0.16454 -0.16348 -0.62046 D20 0.81485 0.00011 0.00000 -0.02592 -0.02602 0.78883 D21 2.92584 0.00042 0.00000 -0.07196 -0.07167 2.85417 D22 2.83794 0.00098 0.00000 -0.12613 -0.12534 2.71259 D23 -2.17342 -0.00024 0.00000 0.01249 0.01212 -2.16130 D24 -0.06243 0.00007 0.00000 -0.03355 -0.03353 -0.09596 D25 -0.01733 0.00010 0.00000 -0.00696 -0.00698 -0.02432 D26 3.12827 0.00004 0.00000 -0.00712 -0.00711 3.12116 D27 3.13711 0.00010 0.00000 -0.00115 -0.00120 3.13591 D28 -0.00048 0.00003 0.00000 -0.00131 -0.00132 -0.00180 D29 0.00356 0.00000 0.00000 -0.00509 -0.00506 -0.00150 D30 -3.13453 -0.00006 0.00000 -0.00482 -0.00479 -3.13931 D31 3.14131 0.00007 0.00000 -0.00494 -0.00495 3.13636 D32 0.00322 0.00000 0.00000 -0.00468 -0.00467 -0.00146 D33 0.01890 -0.00010 0.00000 0.00531 0.00535 0.02424 D34 -3.13621 -0.00010 0.00000 0.00067 0.00069 -3.13552 D35 -3.12635 -0.00003 0.00000 0.00504 0.00507 -3.12128 D36 0.00173 -0.00003 0.00000 0.00040 0.00041 0.00214 D37 0.90971 -0.00080 0.00000 -0.03480 -0.03574 0.87397 D38 1.37172 -0.00084 0.00000 -0.02798 -0.02942 1.34230 D39 2.67800 -0.00086 0.00000 0.00445 0.00481 2.68281 D40 -1.01320 -0.00041 0.00000 0.00586 0.00518 -1.00802 D41 3.09230 -0.00010 0.00000 -0.03077 -0.03131 3.06099 D42 -2.72888 -0.00014 0.00000 -0.02395 -0.02498 -2.75386 D43 -1.42259 -0.00017 0.00000 0.00848 0.00924 -1.41335 D44 1.16940 0.00028 0.00000 0.00989 0.00961 1.17901 D45 -0.90853 0.00090 0.00000 0.03310 0.03309 -0.87544 D46 -1.38090 0.00100 0.00000 0.03478 0.03435 -1.34655 D47 -2.66951 0.00093 0.00000 -0.01713 -0.01816 -2.68767 D48 0.96588 0.00047 0.00000 0.06401 0.06264 1.02852 D49 -3.09332 0.00013 0.00000 0.03286 0.03384 -3.05948 D50 2.71750 0.00023 0.00000 0.03453 0.03510 2.75260 D51 1.42889 0.00016 0.00000 -0.01737 -0.01741 1.41148 D52 -1.21891 -0.00030 0.00000 0.06377 0.06339 -1.15551 Item Value Threshold Converged? Maximum Force 0.007086 0.000450 NO RMS Force 0.000967 0.000300 NO Maximum Displacement 0.214675 0.001800 NO RMS Displacement 0.048480 0.001200 NO Predicted change in Energy= 1.977111D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.644431 -0.670464 -0.720898 2 6 0 0.675030 0.787277 -0.595352 3 6 0 1.829641 1.390736 0.063481 4 6 0 2.857553 0.636806 0.518405 5 6 0 2.828117 -0.807200 0.390274 6 6 0 1.771075 -1.426878 -0.185137 7 6 0 -0.509321 -1.292952 -1.120154 8 6 0 -0.442876 1.521783 -0.886911 9 1 0 1.834964 2.476621 0.157348 10 1 0 3.729395 1.085367 0.993744 11 1 0 3.679893 -1.367360 0.774781 12 1 0 1.731804 -2.511666 -0.283618 13 1 0 -0.651569 -2.358636 -0.976085 14 1 0 -1.151262 1.281607 -1.673306 15 16 0 -1.817988 0.012704 0.336955 16 1 0 -1.194283 -0.895435 -1.863239 17 1 0 -0.542584 2.550807 -0.560431 18 8 0 -3.133456 0.087811 -0.208297 19 8 0 -1.429355 -0.095932 1.702976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463457 0.000000 3 C 2.503700 1.459914 0.000000 4 C 2.853548 2.454893 1.353502 0.000000 5 C 2.453952 2.854750 2.436118 1.449979 0.000000 6 C 1.458947 2.504410 2.829167 2.436021 1.353674 7 C 1.370416 2.450603 3.751521 4.212444 3.695380 8 C 2.452701 1.369022 2.466729 3.694717 4.213639 9 H 3.477474 2.183091 1.089948 2.135642 3.438617 10 H 3.942073 3.455898 2.137219 1.089616 2.181350 11 H 3.454959 3.943212 3.396538 2.181434 1.089563 12 H 2.182571 3.478070 3.919029 3.438521 2.135705 13 H 2.143516 3.435344 4.614638 4.849754 4.047481 14 H 2.818187 2.177542 3.451684 4.614105 4.945395 15 S 2.765733 2.772056 3.908830 4.720499 4.718195 16 H 2.176333 2.816627 4.252404 4.943416 4.611486 17 H 3.436763 2.143325 2.713390 4.048237 4.851976 18 O 3.887181 3.891482 5.138464 6.059842 6.058026 19 O 3.241271 3.238951 3.939439 4.507516 4.511669 6 7 8 9 10 6 C 0.000000 7 C 2.468278 0.000000 8 C 3.753487 2.825164 0.000000 9 H 3.919015 4.619238 2.681557 0.000000 10 H 3.396491 5.300158 4.597300 2.494798 0.000000 11 H 2.137421 4.598459 5.301471 4.308268 2.462978 12 H 1.089957 2.684715 4.621894 5.008802 4.308209 13 H 2.713480 1.084745 3.887050 5.554027 5.910518 14 H 4.253303 2.710428 1.085316 3.700931 5.565292 15 S 3.902095 2.353830 2.380357 4.409898 5.688184 16 H 3.448449 1.085987 2.713074 4.962848 6.027315 17 H 4.616908 3.884441 1.084168 2.484642 4.776273 18 O 5.133151 3.102270 3.123462 5.524971 7.038377 19 O 3.947042 3.201466 3.208996 4.434272 5.339586 11 12 13 14 15 11 H 0.000000 12 H 2.494934 0.000000 13 H 4.775953 2.486643 0.000000 14 H 6.029113 4.963085 3.739943 0.000000 15 S 5.685328 4.399837 2.950908 2.468965 0.000000 16 H 5.562324 3.697213 1.795142 2.185735 2.460605 17 H 5.913048 5.556806 4.928212 1.794393 2.978913 18 O 7.036028 5.516675 3.568524 2.738703 1.425973 19 O 5.346260 4.446937 3.591956 3.657079 1.424377 16 17 18 19 16 H 0.000000 17 H 3.741471 0.000000 18 O 2.732398 3.592069 0.000000 19 O 3.662288 3.593689 2.567233 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.654760 -0.729891 -0.651448 2 6 0 0.657849 0.733562 -0.650650 3 6 0 1.805581 1.412579 -0.056514 4 6 0 2.851569 0.719627 0.451123 5 6 0 2.849353 -0.730343 0.446570 6 6 0 1.800141 -1.416573 -0.063996 7 6 0 -0.489703 -1.405727 -0.985350 8 6 0 -0.476451 1.419396 -0.993017 9 1 0 1.790418 2.502421 -0.055408 10 1 0 3.718181 1.223382 0.878297 11 1 0 3.714904 -1.239578 0.869237 12 1 0 1.781305 -2.506353 -0.069470 13 1 0 -0.609963 -2.457740 -0.749813 14 1 0 -1.186157 1.099794 -1.749379 15 16 0 -1.812163 -0.005475 0.367762 16 1 0 -1.188113 -1.085937 -1.753026 17 1 0 -0.593685 2.470443 -0.754319 18 8 0 -3.133086 -0.001860 -0.169404 19 8 0 -1.410774 0.010034 1.734325 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0073304 0.7013425 0.6544028 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 337.7512606703 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\chel_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998877 0.046968 -0.000933 -0.006207 Ang= 5.43 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) = 0.410274939935E-02 A.U. after 17 cycles NFock= 16 Conv=0.72D-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 0.002840772 0.002692753 0.001918002 2 6 0.003392910 -0.002850163 0.001303346 3 6 -0.001063255 -0.000022819 -0.000968946 4 6 0.000533052 -0.001217263 0.000117501 5 6 0.000567310 0.001137064 0.000286810 6 6 -0.000968650 0.000174179 -0.000706667 7 6 -0.002143406 -0.002798708 -0.002010743 8 6 -0.003135380 0.002256644 -0.000561360 9 1 -0.000028494 -0.000020014 0.000029754 10 1 -0.000036353 -0.000025580 0.000030128 11 1 -0.000030070 0.000024452 0.000023067 12 1 -0.000035784 0.000023697 0.000032785 13 1 0.000092208 -0.000049058 -0.000120943 14 1 0.000417393 0.000108462 -0.000754964 15 16 -0.001049913 0.000730915 0.002745230 16 1 0.000143716 0.000026034 -0.000609126 17 1 0.000304650 0.000264867 -0.000303672 18 8 0.000348768 -0.000161388 -0.000263601 19 8 -0.000149475 -0.000294075 -0.000186603 ------------------------------------------------------------------- Cartesian Forces: Max 0.003392910 RMS 0.001256764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003371761 RMS 0.000521719 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 --- -0.01979 0.00423 0.00512 0.00649 0.00796 Eigenvalues --- 0.00815 0.01029 0.01141 0.01444 0.01590 Eigenvalues --- 0.01702 0.01921 0.02034 0.02219 0.02286 Eigenvalues --- 0.02536 0.02863 0.03004 0.03105 0.03369 Eigenvalues --- 0.03448 0.04077 0.06358 0.07861 0.09848 Eigenvalues --- 0.10378 0.10903 0.11034 0.11062 0.11280 Eigenvalues --- 0.14711 0.14795 0.16024 0.22917 0.23566 Eigenvalues --- 0.25858 0.26177 0.27040 0.27132 0.27484 Eigenvalues --- 0.27964 0.30011 0.37434 0.38370 0.41951 Eigenvalues --- 0.50149 0.52841 0.58803 0.63177 0.64994 Eigenvalues --- 0.71140 Eigenvectors required to have negative eigenvalues: R17 R14 D19 D11 D22 1 -0.52748 -0.48529 -0.31076 0.30879 -0.24759 D14 R19 R20 A29 D21 1 0.24394 -0.13036 -0.11991 0.10455 -0.09047 RFO step: Lambda0=1.754531951D-05 Lambda=-1.95912594D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00808396 RMS(Int)= 0.00011444 Iteration 2 RMS(Cart)= 0.00009917 RMS(Int)= 0.00005521 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005521 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76553 -0.00127 0.00000 -0.00773 -0.00773 2.75781 R2 2.75701 -0.00071 0.00000 -0.00341 -0.00341 2.75360 R3 2.58971 0.00324 0.00000 0.00817 0.00819 2.59790 R4 2.75884 -0.00088 0.00000 -0.00478 -0.00479 2.75405 R5 2.58708 0.00337 0.00000 0.00968 0.00967 2.59674 R6 2.55775 0.00059 0.00000 0.00262 0.00262 2.56037 R7 2.05970 -0.00002 0.00000 -0.00009 -0.00009 2.05962 R8 2.74006 -0.00104 0.00000 -0.00383 -0.00382 2.73624 R9 2.05908 -0.00003 0.00000 -0.00013 -0.00013 2.05895 R10 2.55807 0.00056 0.00000 0.00239 0.00239 2.56047 R11 2.05898 -0.00003 0.00000 -0.00007 -0.00007 2.05891 R12 2.05972 -0.00003 0.00000 -0.00009 -0.00009 2.05963 R13 2.04987 0.00002 0.00000 -0.00101 -0.00101 2.04887 R14 4.44809 0.00105 0.00000 0.01037 0.01037 4.45846 R15 2.05222 0.00005 0.00000 0.00009 0.00013 2.05235 R16 2.05095 -0.00003 0.00000 0.00088 0.00095 2.05190 R17 4.49822 0.00056 0.00000 -0.03227 -0.03233 4.46589 R18 2.04878 0.00013 0.00000 -0.00018 -0.00018 2.04860 R19 4.66567 0.00070 0.00000 0.02095 0.02097 4.68664 R20 4.64987 0.00079 0.00000 0.03337 0.03334 4.68321 R21 2.69470 -0.00023 0.00000 0.00029 0.00029 2.69498 R22 2.69168 -0.00020 0.00000 -0.00015 -0.00015 2.69153 A1 2.05872 0.00008 0.00000 0.00075 0.00074 2.05945 A2 2.08869 0.00006 0.00000 0.00150 0.00147 2.09017 A3 2.11955 -0.00011 0.00000 -0.00098 -0.00097 2.11858 A4 2.05668 0.00021 0.00000 0.00219 0.00221 2.05889 A5 2.09333 -0.00012 0.00000 -0.00211 -0.00216 2.09117 A6 2.11782 -0.00006 0.00000 0.00027 0.00030 2.11812 A7 2.12006 0.00004 0.00000 -0.00092 -0.00093 2.11913 A8 2.04265 -0.00003 0.00000 0.00181 0.00181 2.04446 A9 2.12033 -0.00001 0.00000 -0.00088 -0.00088 2.11945 A10 2.10553 -0.00020 0.00000 -0.00083 -0.00083 2.10470 A11 2.12349 0.00011 0.00000 -0.00076 -0.00076 2.12273 A12 2.05417 0.00009 0.00000 0.00158 0.00158 2.05575 A13 2.10517 -0.00019 0.00000 -0.00059 -0.00059 2.10458 A14 2.05436 0.00008 0.00000 0.00146 0.00145 2.05582 A15 2.12364 0.00011 0.00000 -0.00086 -0.00087 2.12278 A16 2.11972 0.00006 0.00000 -0.00068 -0.00068 2.11903 A17 2.04317 -0.00005 0.00000 0.00138 0.00139 2.04456 A18 2.12016 -0.00001 0.00000 -0.00071 -0.00071 2.11945 A19 2.11526 0.00008 0.00000 -0.00116 -0.00115 2.11411 A20 1.60657 -0.00027 0.00000 -0.00907 -0.00904 1.59753 A21 2.17013 -0.00028 0.00000 -0.00412 -0.00414 2.16598 A22 1.97124 0.00025 0.00000 0.00414 0.00409 1.97532 A23 1.94741 0.00022 0.00000 0.00304 0.00302 1.95044 A24 2.17555 -0.00042 0.00000 -0.00801 -0.00821 2.16734 A25 1.59289 -0.00011 0.00000 0.00231 0.00234 1.59523 A26 2.11788 -0.00004 0.00000 -0.00373 -0.00377 2.11410 A27 1.94788 0.00033 0.00000 0.00335 0.00315 1.95103 A28 1.97552 0.00035 0.00000 -0.00150 -0.00152 1.97401 A29 1.27887 0.00025 0.00000 0.00364 0.00358 1.28245 A30 1.19277 -0.00002 0.00000 -0.00216 -0.00215 1.19063 A31 1.88116 -0.00038 0.00000 -0.01514 -0.01521 1.86595 A32 1.98196 0.00001 0.00000 -0.00043 -0.00052 1.98144 A33 1.18943 0.00007 0.00000 0.00072 0.00064 1.19007 A34 1.87857 -0.00022 0.00000 -0.01001 -0.01011 1.86846 A35 1.96473 0.00024 0.00000 0.02501 0.02507 1.98980 A36 0.91875 -0.00006 0.00000 -0.00251 -0.00247 0.91628 A37 1.48139 -0.00010 0.00000 -0.00974 -0.00974 1.47165 A38 2.41339 0.00019 0.00000 0.02547 0.02532 2.43871 A39 1.48205 -0.00024 0.00000 -0.01238 -0.01243 1.46961 A40 2.43446 -0.00007 0.00000 -0.00363 -0.00387 2.43059 A41 2.24263 0.00014 0.00000 -0.00090 -0.00115 2.24149 D1 -0.00428 0.00004 0.00000 0.00171 0.00171 -0.00257 D2 -2.96103 -0.00011 0.00000 -0.00046 -0.00046 -2.96149 D3 2.94757 0.00022 0.00000 0.00889 0.00892 2.95650 D4 -0.00917 0.00007 0.00000 0.00673 0.00675 -0.00243 D5 -0.02070 0.00002 0.00000 -0.00330 -0.00330 -0.02399 D6 3.13830 0.00002 0.00000 -0.00273 -0.00273 3.13557 D7 -2.96902 -0.00018 0.00000 -0.01090 -0.01091 -2.97993 D8 0.18997 -0.00018 0.00000 -0.01033 -0.01035 0.17963 D9 -2.85790 -0.00015 0.00000 0.00193 0.00189 -2.85600 D10 -0.78909 0.00001 0.00000 0.00014 0.00011 -0.78898 D11 0.64805 -0.00027 0.00000 0.00912 0.00911 0.65716 D12 0.08717 0.00006 0.00000 0.00957 0.00956 0.09673 D13 2.15598 0.00021 0.00000 0.00779 0.00777 2.16375 D14 -2.69007 -0.00006 0.00000 0.01676 0.01678 -2.67329 D15 0.02658 -0.00007 0.00000 0.00091 0.00091 0.02748 D16 -3.13285 -0.00002 0.00000 0.00083 0.00082 -3.13203 D17 2.98059 0.00007 0.00000 0.00285 0.00285 2.98344 D18 -0.17884 0.00012 0.00000 0.00276 0.00277 -0.17607 D19 -0.62046 -0.00006 0.00000 -0.03190 -0.03183 -0.65229 D20 0.78883 0.00003 0.00000 0.00142 0.00144 0.79027 D21 2.85417 0.00037 0.00000 -0.00011 -0.00011 2.85407 D22 2.71259 -0.00024 0.00000 -0.03434 -0.03428 2.67832 D23 -2.16130 -0.00015 0.00000 -0.00102 -0.00101 -2.16231 D24 -0.09596 0.00019 0.00000 -0.00255 -0.00255 -0.09851 D25 -0.02432 0.00005 0.00000 -0.00207 -0.00206 -0.02638 D26 3.12116 0.00006 0.00000 -0.00100 -0.00100 3.12016 D27 3.13591 0.00000 0.00000 -0.00200 -0.00200 3.13391 D28 -0.00180 0.00001 0.00000 -0.00094 -0.00094 -0.00274 D29 -0.00150 0.00001 0.00000 0.00054 0.00054 -0.00096 D30 -3.13931 0.00000 0.00000 0.00140 0.00140 -3.13791 D31 3.13636 0.00000 0.00000 -0.00049 -0.00048 3.13587 D32 -0.00146 -0.00001 0.00000 0.00038 0.00038 -0.00108 D33 0.02424 -0.00005 0.00000 0.00219 0.00219 0.02643 D34 -3.13552 -0.00005 0.00000 0.00162 0.00162 -3.13390 D35 -3.12128 -0.00003 0.00000 0.00130 0.00130 -3.11998 D36 0.00214 -0.00003 0.00000 0.00073 0.00073 0.00287 D37 0.87397 0.00014 0.00000 0.00299 0.00305 0.87702 D38 1.34230 -0.00001 0.00000 0.00152 0.00141 1.34371 D39 2.68281 0.00005 0.00000 -0.00334 -0.00337 2.67944 D40 -1.00802 -0.00021 0.00000 -0.02603 -0.02600 -1.03401 D41 3.06099 0.00018 0.00000 -0.00184 -0.00178 3.05921 D42 -2.75386 0.00003 0.00000 -0.00332 -0.00343 -2.75728 D43 -1.41335 0.00009 0.00000 -0.00817 -0.00820 -1.42155 D44 1.17901 -0.00017 0.00000 -0.03086 -0.03083 1.14818 D45 -0.87544 -0.00016 0.00000 -0.00215 -0.00220 -0.87764 D46 -1.34655 -0.00001 0.00000 0.00173 0.00170 -1.34485 D47 -2.68767 0.00013 0.00000 0.01088 0.01088 -2.67679 D48 1.02852 -0.00010 0.00000 -0.00576 -0.00571 1.02281 D49 -3.05948 -0.00017 0.00000 0.00133 0.00133 -3.05815 D50 2.75260 -0.00002 0.00000 0.00522 0.00522 2.75782 D51 1.41148 0.00012 0.00000 0.01436 0.01440 1.42588 D52 -1.15551 -0.00012 0.00000 -0.00228 -0.00219 -1.15770 Item Value Threshold Converged? Maximum Force 0.003372 0.000450 NO RMS Force 0.000522 0.000300 NO Maximum Displacement 0.029314 0.001800 NO RMS Displacement 0.008101 0.001200 NO Predicted change in Energy=-9.011809D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.642791 -0.669474 -0.713559 2 6 0 0.673644 0.784219 -0.588732 3 6 0 1.827906 1.389849 0.063074 4 6 0 2.860388 0.636916 0.513405 5 6 0 2.830601 -0.805241 0.387431 6 6 0 1.769146 -1.425744 -0.181916 7 6 0 -0.512344 -1.295173 -1.118655 8 6 0 -0.450606 1.518940 -0.879425 9 1 0 1.832732 2.475664 0.157241 10 1 0 3.733832 1.087766 0.983451 11 1 0 3.683560 -1.366124 0.768142 12 1 0 1.729022 -2.510721 -0.277404 13 1 0 -0.653891 -2.360104 -0.972354 14 1 0 -1.140591 1.285424 -1.684652 15 16 0 -1.813959 0.023851 0.341603 16 1 0 -1.187577 -0.899078 -1.871443 17 1 0 -0.548007 2.547710 -0.551767 18 8 0 -3.122569 0.096898 -0.220566 19 8 0 -1.444867 -0.110582 1.710662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459369 0.000000 3 C 2.499694 1.457382 0.000000 4 C 2.851286 2.453213 1.354889 0.000000 5 C 2.452982 2.851621 2.434958 1.447955 0.000000 6 C 1.457143 2.499912 2.826842 2.434922 1.354941 7 C 1.374750 2.451786 3.752678 4.215674 3.699136 8 C 2.451976 1.374138 2.469127 3.698733 4.215811 9 H 3.473636 2.181960 1.089902 2.136334 3.437015 10 H 3.939831 3.453788 2.137966 1.089547 2.180492 11 H 3.453554 3.940137 3.396462 2.180521 1.089528 12 H 2.181816 3.473813 3.916651 3.437003 2.136386 13 H 2.146296 3.434571 4.614496 4.851780 4.050715 14 H 2.818706 2.178003 3.446365 4.610841 4.943155 15 S 2.762189 2.762580 3.899579 4.717508 4.718202 16 H 2.177995 2.818329 4.251433 4.942955 4.610539 17 H 3.434305 2.145623 2.713602 4.050046 4.851738 18 O 3.874056 3.875460 5.124391 6.051951 6.051756 19 O 3.247696 3.252072 3.959405 4.530717 4.529141 6 7 8 9 10 6 C 0.000000 7 C 2.469763 0.000000 8 C 3.752997 2.824937 0.000000 9 H 3.916638 4.620228 2.683959 0.000000 10 H 3.396439 5.303513 4.600624 2.494607 0.000000 11 H 2.138024 4.601157 5.303716 4.307911 2.463831 12 H 1.089910 2.684955 4.620755 5.006367 4.307915 13 H 2.714578 1.084213 3.885478 5.553732 5.913129 14 H 4.251497 2.715608 1.085818 3.694577 5.560382 15 S 3.900518 2.359317 2.363247 4.398152 5.685232 16 H 3.445881 1.086058 2.715517 4.962531 6.026461 17 H 4.614577 3.884634 1.084073 2.485116 4.777287 18 O 5.123360 3.091553 3.097690 5.509653 7.031480 19 O 3.954919 3.205915 3.217522 4.454710 5.365053 11 12 13 14 15 11 H 0.000000 12 H 2.494693 0.000000 13 H 4.778159 2.486748 0.000000 14 H 6.026554 4.962434 3.746215 0.000000 15 S 5.686535 4.399993 2.958966 2.480061 0.000000 16 H 5.559993 3.693901 1.796603 2.192977 2.478250 17 H 5.913240 5.554085 4.926940 1.796650 2.961522 18 O 7.031456 5.508252 3.563203 2.735759 1.426125 19 O 5.363348 4.448219 3.589508 3.683691 1.424298 16 17 18 19 16 H 0.000000 17 H 3.745789 0.000000 18 O 2.731585 3.569950 0.000000 19 O 3.676874 3.604089 2.566588 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.654955 -0.726821 -0.647255 2 6 0 0.656145 0.732540 -0.642793 3 6 0 1.802116 1.413237 -0.053417 4 6 0 2.853435 0.721186 0.448096 5 6 0 2.853060 -0.726755 0.441532 6 6 0 1.800785 -1.413580 -0.065274 7 6 0 -0.489677 -1.407182 -0.989108 8 6 0 -0.485380 1.417745 -0.982896 9 1 0 1.784796 2.502992 -0.048995 10 1 0 3.720593 1.226954 0.871593 11 1 0 3.720360 -1.236846 0.859464 12 1 0 1.782787 -2.503327 -0.070766 13 1 0 -0.607741 -2.459077 -0.754381 14 1 0 -1.176124 1.104613 -1.759955 15 16 0 -1.808113 0.001026 0.369221 16 1 0 -1.178528 -1.088355 -1.765867 17 1 0 -0.602009 2.467839 -0.740173 18 8 0 -3.122011 0.000805 -0.185309 19 8 0 -1.426360 -0.012484 1.741338 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0078619 0.7017341 0.6550175 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 337.7824003789 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\chel_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001732 0.000409 -0.000416 Ang= -0.21 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) = 0.399495229811E-02 A.U. after 16 cycles NFock= 15 Conv=0.76D-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 0.000984953 0.000691319 0.000447498 2 6 0.001468155 -0.000990683 0.000461458 3 6 -0.000396965 0.000036400 -0.000339721 4 6 0.000224370 -0.000435750 0.000070536 5 6 0.000204574 0.000416389 0.000114229 6 6 -0.000356222 0.000018894 -0.000276499 7 6 -0.001184865 -0.000005148 0.000239561 8 6 -0.001618516 0.000156400 0.000527614 9 1 0.000001219 -0.000009479 0.000006635 10 1 -0.000013377 -0.000008883 0.000001021 11 1 -0.000008969 0.000003378 0.000013392 12 1 -0.000015071 0.000007402 0.000026430 13 1 -0.000003345 0.000029774 -0.000034662 14 1 0.000027418 -0.000026830 -0.000138093 15 16 0.000576265 -0.000213877 -0.000898350 16 1 0.000025824 0.000001368 -0.000050597 17 1 0.000014723 0.000110637 -0.000128154 18 8 0.000071345 0.000070124 0.000170356 19 8 -0.000001516 0.000148567 -0.000212654 ------------------------------------------------------------------- Cartesian Forces: Max 0.001618516 RMS 0.000452692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001317524 RMS 0.000193698 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 --- -0.02919 0.00470 0.00514 0.00719 0.00772 Eigenvalues --- 0.00824 0.01028 0.01277 0.01529 0.01704 Eigenvalues --- 0.01881 0.01956 0.02034 0.02220 0.02285 Eigenvalues --- 0.02529 0.02863 0.02988 0.03103 0.03370 Eigenvalues --- 0.03446 0.04100 0.06326 0.07850 0.09823 Eigenvalues --- 0.10373 0.10903 0.11034 0.11060 0.11278 Eigenvalues --- 0.14711 0.14791 0.16028 0.22907 0.23554 Eigenvalues --- 0.25851 0.26177 0.27026 0.27129 0.27483 Eigenvalues --- 0.27964 0.29975 0.37215 0.38368 0.41945 Eigenvalues --- 0.50149 0.52833 0.58804 0.62907 0.64993 Eigenvalues --- 0.71128 Eigenvectors required to have negative eigenvalues: R17 R14 D19 D11 D22 1 -0.56104 -0.44134 -0.33949 0.29307 -0.28935 D14 R19 A29 D44 R5 1 0.25100 -0.10348 0.10282 -0.08226 0.07907 RFO step: Lambda0=3.727964687D-05 Lambda=-2.00049944D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00452337 RMS(Int)= 0.00002566 Iteration 2 RMS(Cart)= 0.00002241 RMS(Int)= 0.00001252 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75781 -0.00055 0.00000 0.00115 0.00115 2.75896 R2 2.75360 -0.00024 0.00000 0.00035 0.00035 2.75395 R3 2.59790 0.00093 0.00000 -0.00093 -0.00093 2.59697 R4 2.75405 -0.00029 0.00000 0.00012 0.00012 2.75418 R5 2.59674 0.00132 0.00000 -0.00032 -0.00033 2.59642 R6 2.56037 0.00024 0.00000 -0.00009 -0.00009 2.56027 R7 2.05962 -0.00001 0.00000 -0.00001 -0.00001 2.05961 R8 2.73624 -0.00035 0.00000 0.00014 0.00014 2.73638 R9 2.05895 -0.00001 0.00000 -0.00002 -0.00002 2.05893 R10 2.56047 0.00023 0.00000 -0.00014 -0.00014 2.56033 R11 2.05891 0.00000 0.00000 0.00000 0.00000 2.05891 R12 2.05963 -0.00001 0.00000 -0.00003 -0.00003 2.05960 R13 2.04887 -0.00003 0.00000 -0.00036 -0.00036 2.04851 R14 4.45846 -0.00043 0.00000 0.01525 0.01525 4.47371 R15 2.05235 0.00005 0.00000 -0.00022 -0.00021 2.05215 R16 2.05190 0.00012 0.00000 -0.00005 -0.00005 2.05185 R17 4.46589 -0.00046 0.00000 0.01444 0.01445 4.48033 R18 2.04860 0.00006 0.00000 -0.00019 -0.00019 2.04841 R19 4.68664 -0.00016 0.00000 -0.00045 -0.00045 4.68619 R20 4.68321 -0.00018 0.00000 0.00185 0.00185 4.68507 R21 2.69498 -0.00013 0.00000 -0.00096 -0.00096 2.69403 R22 2.69153 -0.00022 0.00000 -0.00085 -0.00085 2.69068 A1 2.05945 0.00003 0.00000 -0.00033 -0.00033 2.05913 A2 2.09017 -0.00003 0.00000 0.00109 0.00108 2.09125 A3 2.11858 -0.00001 0.00000 -0.00018 -0.00017 2.11841 A4 2.05889 0.00012 0.00000 -0.00002 -0.00002 2.05887 A5 2.09117 -0.00019 0.00000 0.00065 0.00064 2.09181 A6 2.11812 0.00007 0.00000 0.00003 0.00004 2.11816 A7 2.11913 -0.00001 0.00000 0.00005 0.00005 2.11918 A8 2.04446 0.00001 0.00000 -0.00007 -0.00007 2.04439 A9 2.11945 0.00000 0.00000 0.00003 0.00003 2.11949 A10 2.10470 -0.00008 0.00000 0.00008 0.00008 2.10478 A11 2.12273 0.00005 0.00000 0.00004 0.00004 2.12277 A12 2.05575 0.00004 0.00000 -0.00012 -0.00012 2.05563 A13 2.10458 -0.00006 0.00000 0.00015 0.00015 2.10473 A14 2.05582 0.00003 0.00000 -0.00016 -0.00016 2.05566 A15 2.12278 0.00003 0.00000 0.00001 0.00001 2.12279 A16 2.11903 0.00000 0.00000 0.00010 0.00010 2.11913 A17 2.04456 0.00000 0.00000 -0.00011 -0.00011 2.04445 A18 2.11945 0.00000 0.00000 0.00002 0.00002 2.11947 A19 2.11411 -0.00008 0.00000 0.00121 0.00121 2.11532 A20 1.59753 0.00004 0.00000 -0.00287 -0.00287 1.59466 A21 2.16598 -0.00002 0.00000 0.00063 0.00061 2.16659 A22 1.97532 0.00004 0.00000 0.00245 0.00245 1.97777 A23 1.95044 0.00005 0.00000 0.00046 0.00045 1.95089 A24 2.16734 -0.00011 0.00000 -0.00001 -0.00002 2.16732 A25 1.59523 0.00001 0.00000 -0.00207 -0.00207 1.59315 A26 2.11410 -0.00004 0.00000 0.00126 0.00126 2.11536 A27 1.95103 0.00007 0.00000 0.00001 0.00001 1.95104 A28 1.97401 0.00011 0.00000 0.00527 0.00526 1.97927 A29 1.28245 0.00017 0.00000 -0.00372 -0.00372 1.27873 A30 1.19063 0.00007 0.00000 -0.00393 -0.00393 1.18670 A31 1.86595 0.00005 0.00000 0.00316 0.00314 1.86909 A32 1.98144 0.00001 0.00000 0.00286 0.00284 1.98427 A33 1.19007 0.00009 0.00000 -0.00387 -0.00386 1.18621 A34 1.86846 -0.00003 0.00000 0.00120 0.00119 1.86965 A35 1.98980 -0.00009 0.00000 -0.01019 -0.01018 1.97962 A36 0.91628 0.00000 0.00000 -0.00390 -0.00389 0.91239 A37 1.47165 -0.00002 0.00000 0.00225 0.00225 1.47390 A38 2.43871 -0.00004 0.00000 -0.01061 -0.01061 2.42810 A39 1.46961 0.00004 0.00000 0.00383 0.00381 1.47342 A40 2.43059 0.00005 0.00000 0.00279 0.00270 2.43329 A41 2.24149 -0.00002 0.00000 0.00352 0.00345 2.24494 D1 -0.00257 0.00003 0.00000 0.00242 0.00242 -0.00015 D2 -2.96149 0.00003 0.00000 -0.00160 -0.00161 -2.96310 D3 2.95650 0.00001 0.00000 0.00595 0.00596 2.96245 D4 -0.00243 0.00001 0.00000 0.00193 0.00193 -0.00050 D5 -0.02399 -0.00002 0.00000 -0.00108 -0.00109 -0.02508 D6 3.13557 -0.00003 0.00000 -0.00182 -0.00182 3.13374 D7 -2.97993 0.00000 0.00000 -0.00482 -0.00481 -2.98475 D8 0.17963 -0.00001 0.00000 -0.00555 -0.00555 0.17407 D9 -2.85600 0.00002 0.00000 -0.00646 -0.00646 -2.86247 D10 -0.78898 0.00006 0.00000 -0.00505 -0.00505 -0.79404 D11 0.65716 0.00021 0.00000 -0.01439 -0.01439 0.64277 D12 0.09673 0.00000 0.00000 -0.00282 -0.00281 0.09391 D13 2.16375 0.00004 0.00000 -0.00140 -0.00141 2.16234 D14 -2.67329 0.00019 0.00000 -0.01074 -0.01075 -2.68404 D15 0.02748 -0.00001 0.00000 -0.00224 -0.00224 0.02525 D16 -3.13203 0.00001 0.00000 -0.00142 -0.00142 -3.13344 D17 2.98344 -0.00005 0.00000 0.00192 0.00192 2.98536 D18 -0.17607 -0.00003 0.00000 0.00274 0.00275 -0.17333 D19 -0.65229 -0.00022 0.00000 0.01264 0.01264 -0.63965 D20 0.79027 -0.00007 0.00000 0.00284 0.00285 0.79312 D21 2.85407 0.00006 0.00000 0.00827 0.00827 2.86234 D22 2.67832 -0.00022 0.00000 0.00847 0.00847 2.68679 D23 -2.16231 -0.00007 0.00000 -0.00132 -0.00132 -2.16363 D24 -0.09851 0.00007 0.00000 0.00410 0.00410 -0.09441 D25 -0.02638 -0.00001 0.00000 0.00061 0.00061 -0.02577 D26 3.12016 0.00001 0.00000 0.00073 0.00073 3.12089 D27 3.13391 -0.00002 0.00000 -0.00025 -0.00025 3.13366 D28 -0.00274 -0.00001 0.00000 -0.00013 -0.00013 -0.00287 D29 -0.00096 0.00001 0.00000 0.00084 0.00084 -0.00012 D30 -3.13791 0.00002 0.00000 0.00104 0.00104 -3.13687 D31 3.13587 -0.00001 0.00000 0.00073 0.00073 3.13660 D32 -0.00108 0.00000 0.00000 0.00092 0.00092 -0.00016 D33 0.02643 0.00000 0.00000 -0.00057 -0.00057 0.02586 D34 -3.13390 0.00001 0.00000 0.00020 0.00020 -3.13370 D35 -3.11998 -0.00001 0.00000 -0.00077 -0.00077 -3.12075 D36 0.00287 0.00000 0.00000 0.00000 0.00000 0.00287 D37 0.87702 0.00009 0.00000 0.00273 0.00273 0.87975 D38 1.34371 0.00010 0.00000 0.00291 0.00291 1.34662 D39 2.67944 0.00009 0.00000 0.00237 0.00236 2.68180 D40 -1.03401 0.00013 0.00000 0.01575 0.01577 -1.01824 D41 3.05921 0.00003 0.00000 0.00336 0.00336 3.06258 D42 -2.75728 0.00004 0.00000 0.00355 0.00355 -2.75374 D43 -1.42155 0.00003 0.00000 0.00301 0.00300 -1.41855 D44 1.14818 0.00007 0.00000 0.01639 0.01641 1.16459 D45 -0.87764 -0.00005 0.00000 -0.00214 -0.00215 -0.87979 D46 -1.34485 -0.00006 0.00000 -0.00210 -0.00211 -1.34696 D47 -2.67679 -0.00016 0.00000 -0.00433 -0.00433 -2.68111 D48 1.02281 0.00003 0.00000 0.00128 0.00131 1.02412 D49 -3.05815 -0.00005 0.00000 -0.00418 -0.00419 -3.06234 D50 2.75782 -0.00005 0.00000 -0.00414 -0.00415 2.75367 D51 1.42588 -0.00015 0.00000 -0.00637 -0.00637 1.41952 D52 -1.15770 0.00003 0.00000 -0.00075 -0.00073 -1.15843 Item Value Threshold Converged? Maximum Force 0.001318 0.000450 NO RMS Force 0.000194 0.000300 YES Maximum Displacement 0.024946 0.001800 NO RMS Displacement 0.004522 0.001200 NO Predicted change in Energy= 8.650202D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.642628 -0.670018 -0.713773 2 6 0 0.673019 0.784182 -0.587631 3 6 0 1.827775 1.389714 0.063538 4 6 0 2.859851 0.636638 0.514409 5 6 0 2.829683 -0.805642 0.389098 6 6 0 1.768762 -1.426188 -0.181021 7 6 0 -0.509482 -1.296388 -1.124733 8 6 0 -0.449843 1.519704 -0.880837 9 1 0 1.832827 2.475548 0.157426 10 1 0 3.733307 1.087335 0.984556 11 1 0 3.682028 -1.366505 0.771212 12 1 0 1.728392 -2.511203 -0.275798 13 1 0 -0.649437 -2.362291 -0.985554 14 1 0 -1.143643 1.280905 -1.681187 15 16 0 -1.817075 0.020274 0.345342 16 1 0 -1.188308 -0.894998 -1.871303 17 1 0 -0.545614 2.550542 -0.559587 18 8 0 -3.127026 0.095137 -0.212160 19 8 0 -1.438631 -0.101749 1.712539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459976 0.000000 3 C 2.500256 1.457447 0.000000 4 C 2.851641 2.453262 1.354839 0.000000 5 C 2.453147 2.851796 2.435036 1.448028 0.000000 6 C 1.457325 2.500344 2.827118 2.435025 1.354867 7 C 1.374258 2.452663 3.753652 4.216134 3.698992 8 C 2.452811 1.373966 2.469066 3.698728 4.216072 9 H 3.474212 2.181969 1.089898 2.136306 3.437092 10 H 3.940166 3.453844 2.137934 1.089537 2.180474 11 H 3.453727 3.940310 3.396440 2.180483 1.089528 12 H 2.181896 3.474279 3.916909 3.437082 2.136321 13 H 2.146412 3.436207 4.616786 4.853717 4.051802 14 H 2.816514 2.177811 3.447496 4.611257 4.942376 15 S 2.765567 2.766687 3.903806 4.720394 4.719789 16 H 2.177801 2.816380 4.249738 4.942178 4.611036 17 H 3.436232 2.146131 2.714549 4.051380 4.853514 18 O 3.879094 3.880220 5.128547 6.055066 6.054362 19 O 3.246776 3.245723 3.951337 4.523016 4.523877 6 7 8 9 10 6 C 0.000000 7 C 2.469380 0.000000 8 C 3.753695 2.827262 0.000000 9 H 3.916912 4.621455 2.683694 0.000000 10 H 3.396439 5.304007 4.600584 2.494615 0.000000 11 H 2.137965 4.600900 5.303944 4.307859 2.463630 12 H 1.089895 2.684129 4.621579 5.006624 4.307859 13 H 2.715005 1.084024 3.888532 5.556323 5.915209 14 H 4.249818 2.711870 1.085792 3.696897 5.561322 15 S 3.902248 2.367386 2.370891 4.402893 5.688053 16 H 3.447242 1.085949 2.712405 4.960200 6.025601 17 H 4.616711 3.888388 1.083974 2.485299 4.778547 18 O 5.126807 3.101720 3.105451 5.513901 7.034256 19 O 3.953110 3.215679 3.214405 4.445590 5.356568 11 12 13 14 15 11 H 0.000000 12 H 2.494645 0.000000 13 H 4.779059 2.485961 0.000000 14 H 6.025790 4.960221 3.741794 0.000000 15 S 5.687236 4.400514 2.968379 2.479823 0.000000 16 H 5.561059 3.696606 1.796630 2.184650 2.479231 17 H 5.915001 5.556338 4.932357 1.796553 2.972838 18 O 7.033252 5.511093 3.574289 2.738228 1.425618 19 O 5.357878 4.448481 3.607296 3.676428 1.423845 16 17 18 19 16 H 0.000000 17 H 3.742379 0.000000 18 O 2.737107 3.579582 0.000000 19 O 3.679107 3.604813 2.567861 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.655593 -0.730205 -0.645011 2 6 0 0.656230 0.729771 -0.645904 3 6 0 1.802268 1.413065 -0.059511 4 6 0 2.852905 0.723259 0.446374 5 6 0 2.852246 -0.724769 0.447058 6 6 0 1.800870 -1.414052 -0.058079 7 6 0 -0.485778 -1.413300 -0.990322 8 6 0 -0.483762 1.413961 -0.992437 9 1 0 1.785106 2.502827 -0.060329 10 1 0 3.719774 1.230855 0.868245 11 1 0 3.718700 -1.232775 0.869264 12 1 0 1.782700 -2.503795 -0.057919 13 1 0 -0.602366 -2.465680 -0.757923 14 1 0 -1.177653 1.092346 -1.763166 15 16 0 -1.811039 -0.000641 0.370779 16 1 0 -1.177806 -1.092304 -1.763202 17 1 0 -0.599065 2.466675 -0.761137 18 8 0 -3.125926 -0.001274 -0.180092 19 8 0 -1.421099 0.004490 1.740179 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0046451 0.7011244 0.6546457 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 337.7047543502 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\chel_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002507 -0.000040 -0.000063 Ang= 0.29 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) = 0.400192759855E-02 A.U. after 16 cycles NFock= 15 Conv=0.35D-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 -0.000143027 -0.000098463 -0.000047203 2 6 0.000007509 0.000049651 0.000006464 3 6 0.000031340 0.000015570 0.000017085 4 6 -0.000003404 0.000031998 0.000004464 5 6 -0.000010552 -0.000037665 -0.000008504 6 6 0.000032920 -0.000021601 0.000027924 7 6 0.000253879 -0.000033604 -0.000148266 8 6 0.000054892 0.000017041 -0.000107106 9 1 -0.000000034 0.000001928 0.000003149 10 1 0.000002532 0.000001461 -0.000000806 11 1 0.000001677 -0.000001494 -0.000000656 12 1 -0.000001194 -0.000002633 0.000005141 13 1 -0.000004540 0.000010723 0.000016271 14 1 -0.000019255 0.000000720 -0.000002736 15 16 -0.000116549 0.000151764 0.000164501 16 1 -0.000029337 0.000006856 0.000044991 17 1 -0.000014635 0.000002341 0.000002730 18 8 -0.000039894 -0.000020478 -0.000023504 19 8 -0.000002327 -0.000074116 0.000046061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000253879 RMS 0.000062359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000150026 RMS 0.000027137 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 --- -0.03252 0.00472 0.00515 0.00718 0.00737 Eigenvalues --- 0.00806 0.01028 0.01302 0.01539 0.01691 Eigenvalues --- 0.01905 0.02016 0.02022 0.02222 0.02285 Eigenvalues --- 0.02527 0.02863 0.03000 0.03120 0.03364 Eigenvalues --- 0.03441 0.04095 0.06329 0.07856 0.09835 Eigenvalues --- 0.10374 0.10904 0.11034 0.11060 0.11282 Eigenvalues --- 0.14711 0.14792 0.16033 0.22912 0.23558 Eigenvalues --- 0.25854 0.26178 0.27031 0.27130 0.27483 Eigenvalues --- 0.27964 0.29990 0.37293 0.38366 0.41947 Eigenvalues --- 0.50149 0.52828 0.58775 0.62999 0.64993 Eigenvalues --- 0.71130 Eigenvectors required to have negative eigenvalues: R17 R14 D19 D11 D22 1 -0.53368 -0.47257 -0.32571 0.30926 -0.27099 D14 A29 R19 D44 D21 1 0.26079 0.10744 -0.09894 -0.09292 -0.08294 RFO step: Lambda0=9.465485610D-07 Lambda=-1.38839118D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00104492 RMS(Int)= 0.00000251 Iteration 2 RMS(Cart)= 0.00000234 RMS(Int)= 0.00000097 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75896 0.00006 0.00000 -0.00023 -0.00023 2.75872 R2 2.75395 0.00004 0.00000 -0.00007 -0.00007 2.75387 R3 2.59697 -0.00012 0.00000 0.00012 0.00012 2.59709 R4 2.75418 0.00004 0.00000 -0.00027 -0.00027 2.75391 R5 2.59642 0.00003 0.00000 0.00056 0.00056 2.59698 R6 2.56027 0.00000 0.00000 0.00014 0.00014 2.56041 R7 2.05961 0.00000 0.00000 -0.00002 -0.00002 2.05959 R8 2.73638 0.00004 0.00000 -0.00009 -0.00009 2.73629 R9 2.05893 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56033 -0.00001 0.00000 0.00009 0.00009 2.56042 R11 2.05891 0.00000 0.00000 0.00001 0.00001 2.05892 R12 2.05960 0.00000 0.00000 -0.00001 -0.00001 2.05960 R13 2.04851 -0.00001 0.00000 -0.00004 -0.00004 2.04847 R14 4.47371 0.00015 0.00000 0.00075 0.00075 4.47446 R15 2.05215 0.00000 0.00000 -0.00007 -0.00007 2.05208 R16 2.05185 -0.00001 0.00000 0.00017 0.00017 2.05202 R17 4.48033 0.00007 0.00000 -0.00509 -0.00509 4.47524 R18 2.04841 0.00000 0.00000 0.00003 0.00003 2.04845 R19 4.68619 0.00002 0.00000 -0.00118 -0.00118 4.68500 R20 4.68507 0.00001 0.00000 0.00008 0.00008 4.68515 R21 2.69403 0.00004 0.00000 0.00018 0.00018 2.69421 R22 2.69068 0.00005 0.00000 0.00018 0.00018 2.69086 A1 2.05913 -0.00001 0.00000 -0.00001 -0.00001 2.05912 A2 2.09125 0.00001 0.00000 -0.00018 -0.00018 2.09107 A3 2.11841 0.00000 0.00000 0.00017 0.00017 2.11858 A4 2.05887 0.00000 0.00000 0.00022 0.00022 2.05909 A5 2.09181 -0.00002 0.00000 -0.00068 -0.00068 2.09113 A6 2.11816 0.00002 0.00000 0.00040 0.00040 2.11856 A7 2.11918 -0.00001 0.00000 -0.00015 -0.00015 2.11903 A8 2.04439 0.00000 0.00000 0.00014 0.00014 2.04453 A9 2.11949 0.00000 0.00000 0.00001 0.00001 2.11950 A10 2.10478 0.00001 0.00000 0.00000 0.00000 2.10478 A11 2.12277 0.00000 0.00000 -0.00004 -0.00004 2.12272 A12 2.05563 0.00000 0.00000 0.00004 0.00004 2.05567 A13 2.10473 0.00001 0.00000 0.00004 0.00004 2.10477 A14 2.05566 0.00000 0.00000 0.00002 0.00002 2.05568 A15 2.12279 -0.00001 0.00000 -0.00006 -0.00006 2.12273 A16 2.11913 0.00000 0.00000 -0.00011 -0.00011 2.11902 A17 2.04445 0.00000 0.00000 0.00009 0.00009 2.04454 A18 2.11947 0.00000 0.00000 0.00002 0.00002 2.11949 A19 2.11532 -0.00001 0.00000 -0.00007 -0.00007 2.11525 A20 1.59466 0.00004 0.00000 -0.00015 -0.00015 1.59451 A21 2.16659 0.00004 0.00000 0.00020 0.00020 2.16679 A22 1.97777 -0.00002 0.00000 0.00005 0.00005 1.97782 A23 1.95089 -0.00001 0.00000 0.00003 0.00003 1.95091 A24 2.16732 0.00002 0.00000 -0.00038 -0.00038 2.16694 A25 1.59315 0.00003 0.00000 0.00125 0.00125 1.59440 A26 2.11536 0.00000 0.00000 -0.00006 -0.00006 2.11530 A27 1.95104 -0.00002 0.00000 -0.00017 -0.00018 1.95087 A28 1.97927 -0.00003 0.00000 -0.00134 -0.00134 1.97793 A29 1.27873 -0.00004 0.00000 0.00021 0.00021 1.27894 A30 1.18670 -0.00002 0.00000 -0.00011 -0.00011 1.18659 A31 1.86909 0.00000 0.00000 0.00053 0.00052 1.86962 A32 1.98427 -0.00002 0.00000 -0.00247 -0.00247 1.98180 A33 1.18621 -0.00002 0.00000 0.00028 0.00028 1.18649 A34 1.86965 0.00001 0.00000 0.00008 0.00008 1.86973 A35 1.97962 0.00004 0.00000 0.00292 0.00292 1.98254 A36 0.91239 -0.00001 0.00000 -0.00008 -0.00008 0.91231 A37 1.47390 0.00000 0.00000 0.00009 0.00009 1.47399 A38 2.42810 0.00004 0.00000 0.00331 0.00330 2.43140 A39 1.47342 0.00000 0.00000 0.00051 0.00051 1.47394 A40 2.43329 -0.00003 0.00000 -0.00262 -0.00263 2.43067 A41 2.24494 -0.00001 0.00000 -0.00075 -0.00075 2.24418 D1 -0.00015 0.00000 0.00000 0.00036 0.00036 0.00021 D2 -2.96310 0.00000 0.00000 0.00071 0.00071 -2.96239 D3 2.96245 0.00001 0.00000 0.00028 0.00028 2.96274 D4 -0.00050 0.00000 0.00000 0.00064 0.00064 0.00014 D5 -0.02508 0.00000 0.00000 -0.00048 -0.00048 -0.02555 D6 3.13374 0.00000 0.00000 -0.00061 -0.00061 3.13313 D7 -2.98475 -0.00001 0.00000 -0.00036 -0.00036 -2.98511 D8 0.17407 -0.00001 0.00000 -0.00050 -0.00050 0.17358 D9 -2.86247 0.00001 0.00000 0.00069 0.00069 -2.86178 D10 -0.79404 0.00000 0.00000 0.00062 0.00062 -0.79342 D11 0.64277 -0.00005 0.00000 0.00014 0.00014 0.64291 D12 0.09391 0.00001 0.00000 0.00059 0.00059 0.09450 D13 2.16234 0.00001 0.00000 0.00052 0.00052 2.16286 D14 -2.68404 -0.00005 0.00000 0.00004 0.00004 -2.68399 D15 0.02525 0.00000 0.00000 0.00003 0.00003 0.02528 D16 -3.13344 0.00000 0.00000 -0.00004 -0.00004 -3.13348 D17 2.98536 0.00000 0.00000 -0.00045 -0.00045 2.98491 D18 -0.17333 0.00000 0.00000 -0.00052 -0.00052 -0.17384 D19 -0.63965 0.00003 0.00000 -0.00301 -0.00301 -0.64267 D20 0.79312 0.00002 0.00000 -0.00005 -0.00005 0.79307 D21 2.86234 0.00000 0.00000 -0.00083 -0.00083 2.86151 D22 2.68679 0.00002 0.00000 -0.00262 -0.00262 2.68417 D23 -2.16363 0.00001 0.00000 0.00034 0.00034 -2.16328 D24 -0.09441 0.00000 0.00000 -0.00044 -0.00044 -0.09485 D25 -0.02577 0.00000 0.00000 -0.00032 -0.00032 -0.02609 D26 3.12089 0.00000 0.00000 -0.00027 -0.00027 3.12062 D27 3.13366 0.00000 0.00000 -0.00025 -0.00025 3.13341 D28 -0.00287 0.00000 0.00000 -0.00019 -0.00019 -0.00307 D29 -0.00012 0.00000 0.00000 0.00021 0.00021 0.00009 D30 -3.13687 0.00000 0.00000 0.00032 0.00032 -3.13655 D31 3.13660 0.00000 0.00000 0.00016 0.00016 3.13676 D32 -0.00016 0.00000 0.00000 0.00027 0.00027 0.00012 D33 0.02586 0.00000 0.00000 0.00020 0.00020 0.02606 D34 -3.13370 0.00000 0.00000 0.00034 0.00034 -3.13336 D35 -3.12075 0.00000 0.00000 0.00008 0.00008 -3.12068 D36 0.00287 0.00000 0.00000 0.00022 0.00022 0.00309 D37 0.87975 0.00001 0.00000 0.00004 0.00004 0.87979 D38 1.34662 0.00001 0.00000 0.00025 0.00025 1.34687 D39 2.68180 0.00001 0.00000 0.00005 0.00005 2.68186 D40 -1.01824 -0.00003 0.00000 -0.00368 -0.00368 -1.02192 D41 3.06258 0.00001 0.00000 -0.00011 -0.00011 3.06247 D42 -2.75374 0.00001 0.00000 0.00011 0.00010 -2.75363 D43 -1.41855 0.00001 0.00000 -0.00009 -0.00010 -1.41865 D44 1.16459 -0.00003 0.00000 -0.00383 -0.00383 1.16076 D45 -0.87979 0.00002 0.00000 0.00005 0.00005 -0.87974 D46 -1.34696 0.00001 0.00000 0.00012 0.00012 -1.34684 D47 -2.68111 0.00003 0.00000 -0.00055 -0.00055 -2.68166 D48 1.02412 -0.00003 0.00000 -0.00310 -0.00310 1.02102 D49 -3.06234 0.00001 0.00000 -0.00012 -0.00012 -3.06247 D50 2.75367 0.00000 0.00000 -0.00005 -0.00005 2.75362 D51 1.41952 0.00002 0.00000 -0.00072 -0.00072 1.41880 D52 -1.15843 -0.00003 0.00000 -0.00327 -0.00327 -1.16170 Item Value Threshold Converged? Maximum Force 0.000150 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.006877 0.001800 NO RMS Displacement 0.001045 0.001200 YES Predicted change in Energy=-2.209045D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.642844 -0.670033 -0.713562 2 6 0 0.673255 0.784045 -0.587455 3 6 0 1.827921 1.389819 0.063334 4 6 0 2.860217 0.636787 0.513996 5 6 0 2.829951 -0.805480 0.389078 6 6 0 1.768865 -1.426197 -0.180666 7 6 0 -0.509427 -1.296194 -1.124606 8 6 0 -0.450505 1.518900 -0.880278 9 1 0 1.832934 2.475653 0.157134 10 1 0 3.733843 1.087616 0.983696 11 1 0 3.682293 -1.366315 0.771257 12 1 0 1.728300 -2.511253 -0.274852 13 1 0 -0.649786 -2.361951 -0.984869 14 1 0 -1.142952 1.280644 -1.682081 15 16 0 -1.816906 0.022061 0.344781 16 1 0 -1.188188 -0.894893 -1.871230 17 1 0 -0.547077 2.549518 -0.558504 18 8 0 -3.127030 0.097657 -0.212464 19 8 0 -1.439342 -0.105388 1.711826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459853 0.000000 3 C 2.500193 1.457306 0.000000 4 C 2.851565 2.453096 1.354912 0.000000 5 C 2.453080 2.851586 2.435059 1.447983 0.000000 6 C 1.457287 2.500201 2.827184 2.435058 1.354918 7 C 1.374322 2.452481 3.753540 4.216151 3.699120 8 C 2.452476 1.374262 2.469472 3.699055 4.216089 9 H 3.474157 2.181927 1.089890 2.136372 3.437103 10 H 3.940088 3.453674 2.137974 1.089535 2.180459 11 H 3.453657 3.940108 3.396487 2.180462 1.089534 12 H 2.181919 3.474166 3.916970 3.437102 2.136375 13 H 2.146411 3.435937 4.616658 4.853776 4.052024 14 H 2.816423 2.177941 3.447387 4.611146 4.942223 15 S 2.765764 2.765970 3.903170 4.720382 4.720177 16 H 2.177942 2.816359 4.249630 4.942158 4.611120 17 H 3.435908 2.146379 2.715179 4.051968 4.853683 18 O 3.879742 3.879937 5.128088 6.055207 6.055009 19 O 3.246048 3.246668 3.953249 4.524580 4.524009 6 7 8 9 10 6 C 0.000000 7 C 2.469522 0.000000 8 C 3.753486 2.826292 0.000000 9 H 3.916969 4.621292 2.684343 0.000000 10 H 3.396488 5.304038 4.600997 2.494655 0.000000 11 H 2.137978 4.601057 5.303966 4.307899 2.463649 12 H 1.089891 2.684376 4.621241 5.006674 4.307899 13 H 2.715189 1.084004 3.887371 5.556121 5.915315 14 H 4.249695 2.711499 1.085881 3.696844 5.561183 15 S 3.902730 2.367783 2.368196 4.401893 5.688096 16 H 3.447383 1.085912 2.711560 4.960042 6.025556 17 H 4.616563 3.887337 1.083991 2.486372 4.779311 18 O 5.127663 3.102688 3.103174 5.512958 7.034372 19 O 3.952045 3.213738 3.214828 4.448217 5.358663 11 12 13 14 15 11 H 0.000000 12 H 2.494657 0.000000 13 H 4.779348 2.486304 0.000000 14 H 6.025633 4.960127 3.741365 0.000000 15 S 5.687764 4.401149 2.968779 2.479196 0.000000 16 H 5.561165 3.696883 1.796600 2.184212 2.479273 17 H 5.915199 5.556005 4.931010 1.796534 2.969248 18 O 7.034045 5.512217 3.575335 2.737845 1.425714 19 O 5.357775 4.446238 3.603837 3.677980 1.423942 16 17 18 19 16 H 0.000000 17 H 3.741422 0.000000 18 O 2.737840 3.575965 0.000000 19 O 3.677592 3.605421 2.567569 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.655949 -0.729383 -0.645632 2 6 0 0.656198 0.730470 -0.644709 3 6 0 1.802000 1.413552 -0.057957 4 6 0 2.853094 0.723435 0.446749 5 6 0 2.852747 -0.724548 0.445998 6 6 0 1.801360 -1.413631 -0.059523 7 6 0 -0.485426 -1.412165 -0.991803 8 6 0 -0.484898 1.414126 -0.989831 9 1 0 1.784492 2.503301 -0.057488 10 1 0 3.720022 1.230839 0.868724 11 1 0 3.719377 -1.232810 0.867548 12 1 0 1.783306 -2.503373 -0.060143 13 1 0 -0.602101 -2.464685 -0.760174 14 1 0 -1.177437 1.093731 -1.762407 15 16 0 -1.810887 -0.000067 0.370376 16 1 0 -1.177548 -1.090480 -1.764261 17 1 0 -0.601269 2.466323 -0.756645 18 8 0 -3.126009 0.000375 -0.180182 19 8 0 -1.421589 -0.001989 1.740067 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0054725 0.7010960 0.6546027 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 337.7117559616 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\chel_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000744 -0.000002 -0.000076 Ang= -0.09 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) = 0.400176087396E-02 A.U. after 15 cycles NFock= 14 Conv=0.47D-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 -0.000033427 -0.000003966 -0.000015739 2 6 0.000014101 -0.000011328 -0.000001010 3 6 -0.000002546 -0.000001837 0.000003089 4 6 0.000001126 0.000002194 0.000001021 5 6 -0.000003899 -0.000002159 0.000000855 6 6 0.000001858 0.000000091 0.000005360 7 6 0.000018072 0.000011003 -0.000005430 8 6 -0.000023912 0.000007785 0.000002874 9 1 0.000000509 0.000000119 -0.000000543 10 1 -0.000000449 -0.000000280 0.000000225 11 1 0.000000849 -0.000000037 -0.000000894 12 1 0.000001414 0.000000229 -0.000003128 13 1 0.000001620 0.000003470 0.000004735 14 1 0.000002205 0.000001276 -0.000008796 15 16 0.000011097 -0.000020585 0.000015762 16 1 0.000005278 -0.000007138 0.000004311 17 1 0.000008294 0.000005568 0.000001534 18 8 0.000004577 0.000005644 -0.000003247 19 8 -0.000006768 0.000009951 -0.000000977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033427 RMS 0.000008630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027842 RMS 0.000004151 Search for a saddle point. Step number 5 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 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03153 0.00459 0.00518 0.00652 0.00782 Eigenvalues --- 0.00823 0.01028 0.01368 0.01542 0.01690 Eigenvalues --- 0.01906 0.02013 0.02029 0.02224 0.02285 Eigenvalues --- 0.02527 0.02863 0.03003 0.03126 0.03358 Eigenvalues --- 0.03438 0.04093 0.06333 0.07853 0.09854 Eigenvalues --- 0.10375 0.10904 0.11035 0.11061 0.11282 Eigenvalues --- 0.14711 0.14793 0.16032 0.22911 0.23558 Eigenvalues --- 0.25855 0.26178 0.27033 0.27130 0.27484 Eigenvalues --- 0.27964 0.29998 0.37333 0.38363 0.41949 Eigenvalues --- 0.50149 0.52836 0.58756 0.63028 0.64993 Eigenvalues --- 0.71130 Eigenvectors required to have negative eigenvalues: R17 R14 D19 D11 D22 1 -0.52978 -0.47288 -0.32492 0.31086 -0.26818 D14 A29 D44 R19 D21 1 0.25985 0.10744 -0.10363 -0.09474 -0.08479 RFO step: Lambda0=1.995653642D-12 Lambda=-5.56810637D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038557 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75872 0.00000 0.00000 -0.00001 -0.00001 2.75871 R2 2.75387 0.00000 0.00000 0.00004 0.00004 2.75391 R3 2.59709 -0.00003 0.00000 -0.00007 -0.00007 2.59702 R4 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R5 2.59698 0.00001 0.00000 0.00005 0.00005 2.59702 R6 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R7 2.05959 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73629 0.00000 0.00000 0.00000 0.00000 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56042 0.00000 0.00000 -0.00001 -0.00001 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R14 4.47446 0.00000 0.00000 0.00062 0.00062 4.47508 R15 2.05208 -0.00001 0.00000 -0.00005 -0.00005 2.05203 R16 2.05202 0.00000 0.00000 0.00003 0.00003 2.05204 R17 4.47524 -0.00001 0.00000 -0.00053 -0.00053 4.47471 R18 2.04845 0.00001 0.00000 0.00002 0.00002 2.04847 R19 4.68500 0.00001 0.00000 0.00035 0.00035 4.68535 R20 4.68515 0.00000 0.00000 0.00018 0.00018 4.68533 R21 2.69421 0.00000 0.00000 0.00000 0.00000 2.69420 R22 2.69086 0.00000 0.00000 -0.00002 -0.00002 2.69084 A1 2.05912 0.00000 0.00000 -0.00002 -0.00002 2.05910 A2 2.09107 0.00001 0.00000 0.00007 0.00007 2.09114 A3 2.11858 -0.00001 0.00000 -0.00006 -0.00006 2.11852 A4 2.05909 0.00000 0.00000 0.00001 0.00001 2.05909 A5 2.09113 0.00000 0.00000 0.00002 0.00002 2.09115 A6 2.11856 0.00000 0.00000 -0.00004 -0.00004 2.11852 A7 2.11903 0.00000 0.00000 0.00001 0.00001 2.11904 A8 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A9 2.11950 0.00000 0.00000 -0.00001 -0.00001 2.11949 A10 2.10478 0.00000 0.00000 -0.00001 -0.00001 2.10477 A11 2.12272 0.00000 0.00000 0.00001 0.00001 2.12273 A12 2.05567 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A14 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12273 0.00000 0.00000 0.00001 0.00001 2.12273 A16 2.11902 0.00000 0.00000 0.00002 0.00002 2.11904 A17 2.04454 0.00000 0.00000 -0.00001 -0.00001 2.04453 A18 2.11949 0.00000 0.00000 -0.00001 -0.00001 2.11949 A19 2.11525 0.00000 0.00000 -0.00003 -0.00003 2.11522 A20 1.59451 -0.00001 0.00000 -0.00018 -0.00018 1.59432 A21 2.16679 0.00000 0.00000 0.00010 0.00010 2.16689 A22 1.97782 0.00000 0.00000 0.00016 0.00016 1.97798 A23 1.95091 0.00000 0.00000 0.00001 0.00001 1.95093 A24 2.16694 -0.00001 0.00000 -0.00005 -0.00005 2.16689 A25 1.59440 -0.00001 0.00000 -0.00003 -0.00003 1.59437 A26 2.11530 0.00000 0.00000 -0.00008 -0.00008 2.11523 A27 1.95087 0.00000 0.00000 0.00004 0.00004 1.95091 A28 1.97793 0.00000 0.00000 -0.00014 -0.00014 1.97779 A29 1.27894 0.00000 0.00000 0.00004 0.00004 1.27898 A30 1.18659 0.00000 0.00000 -0.00002 -0.00002 1.18657 A31 1.86962 0.00000 0.00000 -0.00009 -0.00009 1.86953 A32 1.98180 0.00001 0.00000 0.00073 0.00073 1.98253 A33 1.18649 0.00000 0.00000 0.00010 0.00010 1.18659 A34 1.86973 -0.00001 0.00000 -0.00054 -0.00054 1.86919 A35 1.98254 0.00000 0.00000 -0.00015 -0.00015 1.98239 A36 0.91231 0.00000 0.00000 0.00006 0.00006 0.91238 A37 1.47399 0.00000 0.00000 -0.00049 -0.00049 1.47350 A38 2.43140 0.00000 0.00000 -0.00018 -0.00018 2.43122 A39 1.47394 0.00000 0.00000 -0.00019 -0.00019 1.47374 A40 2.43067 0.00000 0.00000 0.00069 0.00069 2.43136 A41 2.24418 0.00000 0.00000 0.00001 0.00001 2.24420 D1 0.00021 0.00000 0.00000 -0.00027 -0.00027 -0.00006 D2 -2.96239 0.00000 0.00000 -0.00013 -0.00013 -2.96252 D3 2.96274 0.00000 0.00000 -0.00033 -0.00033 2.96241 D4 0.00014 0.00000 0.00000 -0.00020 -0.00020 -0.00006 D5 -0.02555 0.00000 0.00000 0.00025 0.00025 -0.02530 D6 3.13313 0.00000 0.00000 0.00030 0.00030 3.13343 D7 -2.98511 0.00000 0.00000 0.00030 0.00030 -2.98481 D8 0.17358 0.00000 0.00000 0.00034 0.00034 0.17392 D9 -2.86178 0.00000 0.00000 0.00016 0.00016 -2.86162 D10 -0.79342 0.00000 0.00000 0.00022 0.00022 -0.79320 D11 0.64291 0.00000 0.00000 -0.00014 -0.00014 0.64277 D12 0.09450 0.00000 0.00000 0.00010 0.00010 0.09461 D13 2.16286 0.00000 0.00000 0.00016 0.00016 2.16302 D14 -2.68399 0.00000 0.00000 -0.00019 -0.00019 -2.68419 D15 0.02528 0.00000 0.00000 0.00011 0.00011 0.02539 D16 -3.13348 0.00000 0.00000 0.00012 0.00012 -3.13337 D17 2.98491 0.00000 0.00000 -0.00002 -0.00002 2.98490 D18 -0.17384 0.00000 0.00000 -0.00001 -0.00001 -0.17385 D19 -0.64267 0.00000 0.00000 -0.00021 -0.00021 -0.64287 D20 0.79307 0.00000 0.00000 0.00029 0.00029 0.79336 D21 2.86151 0.00000 0.00000 0.00007 0.00007 2.86158 D22 2.68417 0.00000 0.00000 -0.00008 -0.00008 2.68409 D23 -2.16328 0.00000 0.00000 0.00042 0.00042 -2.16286 D24 -0.09485 0.00000 0.00000 0.00020 0.00020 -0.09464 D25 -0.02609 0.00000 0.00000 0.00008 0.00008 -0.02601 D26 3.12062 0.00000 0.00000 0.00004 0.00004 3.12067 D27 3.13341 0.00000 0.00000 0.00007 0.00007 3.13348 D28 -0.00307 0.00000 0.00000 0.00004 0.00004 -0.00303 D29 0.00009 0.00000 0.00000 -0.00010 -0.00010 -0.00001 D30 -3.13655 0.00000 0.00000 -0.00015 -0.00015 -3.13670 D31 3.13676 0.00000 0.00000 -0.00007 -0.00007 3.13669 D32 0.00012 0.00000 0.00000 -0.00012 -0.00012 0.00000 D33 0.02606 0.00000 0.00000 -0.00007 -0.00007 0.02600 D34 -3.13336 0.00000 0.00000 -0.00011 -0.00011 -3.13347 D35 -3.12068 0.00000 0.00000 -0.00001 -0.00001 -3.12069 D36 0.00309 0.00000 0.00000 -0.00006 -0.00006 0.00303 D37 0.87979 0.00000 0.00000 0.00000 0.00000 0.87978 D38 1.34687 0.00000 0.00000 -0.00002 -0.00002 1.34685 D39 2.68186 0.00000 0.00000 -0.00055 -0.00055 2.68130 D40 -1.02192 0.00000 0.00000 0.00028 0.00028 -1.02165 D41 3.06247 0.00000 0.00000 -0.00008 -0.00008 3.06239 D42 -2.75363 0.00000 0.00000 -0.00010 -0.00010 -2.75373 D43 -1.41865 -0.00001 0.00000 -0.00063 -0.00063 -1.41928 D44 1.16076 0.00000 0.00000 0.00020 0.00020 1.16096 D45 -0.87974 0.00000 0.00000 -0.00006 -0.00006 -0.87980 D46 -1.34684 0.00000 0.00000 -0.00001 -0.00001 -1.34685 D47 -2.68166 0.00000 0.00000 -0.00010 -0.00010 -2.68176 D48 1.02102 0.00001 0.00000 0.00079 0.00079 1.02181 D49 -3.06247 0.00000 0.00000 0.00009 0.00009 -3.06238 D50 2.75362 0.00000 0.00000 0.00013 0.00013 2.75376 D51 1.41880 0.00000 0.00000 0.00005 0.00005 1.41885 D52 -1.16170 0.00001 0.00000 0.00094 0.00094 -1.16077 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002408 0.001800 NO RMS Displacement 0.000386 0.001200 YES Predicted change in Energy=-2.783965D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.642875 -0.670166 -0.713747 2 6 0 0.673172 0.783899 -0.587516 3 6 0 1.827681 1.389700 0.063523 4 6 0 2.860017 0.636731 0.514199 5 6 0 2.829986 -0.805514 0.388954 6 6 0 1.769038 -1.426260 -0.181003 7 6 0 -0.509323 -1.296469 -1.124654 8 6 0 -0.450639 1.518729 -0.880326 9 1 0 1.832549 2.475520 0.157509 10 1 0 3.733506 1.087590 0.984122 11 1 0 3.682410 -1.366298 0.771023 12 1 0 1.728698 -2.511294 -0.275530 13 1 0 -0.649521 -2.362233 -0.984821 14 1 0 -1.142920 1.280567 -1.682318 15 16 0 -1.816689 0.022214 0.344977 16 1 0 -1.188367 -0.895267 -1.871035 17 1 0 -0.547181 2.549339 -0.558481 18 8 0 -3.126668 0.098322 -0.212533 19 8 0 -1.439413 -0.104114 1.712193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459848 0.000000 3 C 2.500192 1.457305 0.000000 4 C 2.851587 2.453105 1.354912 0.000000 5 C 2.453105 2.851591 2.435052 1.447984 0.000000 6 C 1.457305 2.500196 2.827165 2.435051 1.354912 7 C 1.374285 2.452497 3.753512 4.216106 3.699057 8 C 2.452505 1.374286 2.469462 3.699062 4.216121 9 H 3.474154 2.181925 1.089891 2.136367 3.437096 10 H 3.940110 3.453682 2.137976 1.089534 2.180462 11 H 3.453682 3.940113 3.396483 2.180462 1.089534 12 H 2.181926 3.474157 3.916951 3.437094 2.136366 13 H 2.146360 3.435915 4.616553 4.853628 4.051864 14 H 2.816478 2.177949 3.447368 4.611151 4.942255 15 S 2.765816 2.765703 3.902649 4.719942 4.720027 16 H 2.177943 2.816442 4.249722 4.942244 4.611157 17 H 3.435921 2.146365 2.715073 4.051877 4.853651 18 O 3.879592 3.879356 5.127323 6.054620 6.054785 19 O 3.246770 3.246573 3.952657 4.524283 4.524454 6 7 8 9 10 6 C 0.000000 7 C 2.469464 0.000000 8 C 3.753529 2.826390 0.000000 9 H 3.916952 4.621277 2.684305 0.000000 10 H 3.396482 5.303986 4.600991 2.494650 0.000000 11 H 2.137976 4.600988 5.304001 4.307894 2.463653 12 H 1.089891 2.684315 4.621296 5.006658 4.307894 13 H 2.715069 1.084003 3.887459 5.556028 5.915145 14 H 4.249748 2.711743 1.085894 3.696795 5.561176 15 S 3.902842 2.368111 2.367914 4.401226 5.687548 16 H 3.447378 1.085887 2.711664 4.960154 6.025652 17 H 4.616573 3.887444 1.084002 2.486202 4.779186 18 O 5.127698 3.102886 3.102359 5.511971 7.033677 19 O 3.953027 3.214728 3.214412 4.447166 5.358109 11 12 13 14 15 11 H 0.000000 12 H 2.494651 0.000000 13 H 4.779175 2.486210 0.000000 14 H 6.025661 4.960187 3.741648 0.000000 15 S 5.687669 4.401530 2.969214 2.479383 0.000000 16 H 5.561189 3.696816 1.796585 2.184475 2.479369 17 H 5.915170 5.556050 4.931103 1.796580 2.968880 18 O 7.033920 5.512589 3.575893 2.737376 1.425711 19 O 5.358356 4.447751 3.605124 3.678036 1.423929 16 17 18 19 16 H 0.000000 17 H 3.741554 0.000000 18 O 2.737674 3.575041 0.000000 19 O 3.678107 3.604559 2.567562 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656108 -0.730102 -0.645156 2 6 0 0.655940 0.729746 -0.645421 3 6 0 1.801432 1.413640 -0.059011 4 6 0 2.852696 0.724261 0.446347 5 6 0 2.852882 -0.723723 0.446569 6 6 0 1.801787 -1.413525 -0.058565 7 6 0 -0.485040 -1.413561 -0.990590 8 6 0 -0.485341 1.412829 -0.991168 9 1 0 1.783552 2.503384 -0.059335 10 1 0 3.719373 1.232271 0.868105 11 1 0 3.719690 -1.231382 0.868481 12 1 0 1.784182 -2.503274 -0.058548 13 1 0 -0.601340 -2.465892 -0.757922 14 1 0 -1.177633 1.091676 -1.763669 15 16 0 -1.810720 -0.000063 0.370493 16 1 0 -1.177492 -1.092799 -1.763100 17 1 0 -0.601906 2.465211 -0.758861 18 8 0 -3.125697 0.000098 -0.180404 19 8 0 -1.421764 0.000454 1.740270 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052482 0.7011401 0.6546590 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 337.7128891541 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\chel_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000497 0.000005 -0.000069 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400174131482E-02 A.U. after 12 cycles NFock= 11 Conv=0.44D-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 -0.000006413 -0.000002597 -0.000003833 2 6 0.000002295 0.000001982 -0.000002754 3 6 0.000001101 -0.000000696 0.000000160 4 6 -0.000000750 0.000001532 -0.000000412 5 6 -0.000001059 -0.000001817 -0.000000633 6 6 0.000001252 0.000000214 0.000002547 7 6 0.000009455 0.000000745 -0.000001014 8 6 0.000003367 -0.000000101 0.000001213 9 1 0.000000041 0.000000160 -0.000000097 10 1 -0.000000008 0.000000052 0.000000316 11 1 0.000000124 -0.000000016 -0.000000132 12 1 0.000000135 -0.000000053 -0.000000500 13 1 -0.000000239 0.000000373 0.000001243 14 1 -0.000000073 -0.000000722 0.000001962 15 16 -0.000007586 0.000008597 0.000000943 16 1 -0.000001635 -0.000000258 0.000000607 17 1 0.000001876 0.000001707 -0.000000915 18 8 -0.000004612 -0.000005347 -0.000002287 19 8 0.000002728 -0.000003754 0.000003587 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009455 RMS 0.000002777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006193 RMS 0.000001624 Search for a saddle point. Step number 6 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 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03075 0.00378 0.00549 0.00726 0.00794 Eigenvalues --- 0.00845 0.01034 0.01455 0.01547 0.01728 Eigenvalues --- 0.01906 0.02013 0.02044 0.02225 0.02285 Eigenvalues --- 0.02522 0.02863 0.03008 0.03130 0.03362 Eigenvalues --- 0.03438 0.04097 0.06336 0.07845 0.09888 Eigenvalues --- 0.10375 0.10904 0.11035 0.11061 0.11282 Eigenvalues --- 0.14711 0.14793 0.16032 0.22911 0.23559 Eigenvalues --- 0.25856 0.26178 0.27033 0.27129 0.27484 Eigenvalues --- 0.27964 0.30002 0.37340 0.38360 0.41950 Eigenvalues --- 0.50149 0.52843 0.58728 0.63023 0.64993 Eigenvalues --- 0.71130 Eigenvectors required to have negative eigenvalues: R17 R14 D11 D19 D14 1 -0.50844 -0.49273 0.31755 -0.31701 0.26669 D22 D44 A29 R19 D21 1 -0.26301 -0.10923 0.10628 -0.10120 -0.08798 RFO step: Lambda0=1.175626619D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012717 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75871 0.00000 0.00000 -0.00001 -0.00001 2.75870 R2 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R3 2.59702 -0.00001 0.00000 0.00001 0.00001 2.59703 R4 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R5 2.59702 0.00000 0.00000 0.00001 0.00001 2.59703 R6 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73629 0.00000 0.00000 0.00000 0.00000 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R14 4.47508 0.00000 0.00000 -0.00020 -0.00020 4.47489 R15 2.05203 0.00000 0.00000 0.00001 0.00001 2.05203 R16 2.05204 0.00000 0.00000 -0.00001 -0.00001 2.05203 R17 4.47471 0.00001 0.00000 0.00010 0.00010 4.47481 R18 2.04847 0.00000 0.00000 0.00001 0.00001 2.04847 R19 4.68535 0.00000 0.00000 -0.00010 -0.00010 4.68525 R20 4.68533 0.00000 0.00000 -0.00005 -0.00005 4.68528 R21 2.69420 0.00000 0.00000 0.00001 0.00001 2.69422 R22 2.69084 0.00000 0.00000 0.00001 0.00001 2.69085 A1 2.05910 0.00000 0.00000 0.00000 0.00000 2.05910 A2 2.09114 0.00000 0.00000 0.00001 0.00001 2.09115 A3 2.11852 0.00000 0.00000 -0.00001 -0.00001 2.11851 A4 2.05909 0.00000 0.00000 0.00000 0.00000 2.05910 A5 2.09115 0.00000 0.00000 0.00000 0.00000 2.09115 A6 2.11852 0.00000 0.00000 -0.00001 -0.00001 2.11851 A7 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A8 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A9 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A10 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A11 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A14 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A16 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A17 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A18 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A19 2.11522 0.00000 0.00000 -0.00001 -0.00001 2.11521 A20 1.59432 0.00000 0.00000 0.00007 0.00007 1.59440 A21 2.16689 0.00000 0.00000 0.00000 0.00000 2.16690 A22 1.97798 0.00000 0.00000 -0.00009 -0.00009 1.97789 A23 1.95093 0.00000 0.00000 -0.00001 -0.00001 1.95092 A24 2.16689 0.00000 0.00000 0.00000 0.00000 2.16689 A25 1.59437 0.00000 0.00000 0.00004 0.00004 1.59442 A26 2.11523 0.00000 0.00000 -0.00003 -0.00003 2.11520 A27 1.95091 0.00000 0.00000 0.00001 0.00001 1.95092 A28 1.97779 0.00000 0.00000 0.00009 0.00009 1.97788 A29 1.27898 0.00000 0.00000 0.00002 0.00002 1.27899 A30 1.18657 0.00000 0.00000 0.00005 0.00005 1.18662 A31 1.86953 0.00000 0.00000 -0.00018 -0.00018 1.86935 A32 1.98253 0.00000 0.00000 -0.00007 -0.00007 1.98246 A33 1.18659 0.00000 0.00000 0.00003 0.00003 1.18662 A34 1.86919 0.00000 0.00000 0.00027 0.00027 1.86946 A35 1.98239 0.00000 0.00000 -0.00002 -0.00002 1.98237 A36 0.91238 0.00000 0.00000 0.00006 0.00006 0.91243 A37 1.47350 0.00000 0.00000 0.00020 0.00020 1.47370 A38 2.43122 0.00000 0.00000 -0.00002 -0.00002 2.43120 A39 1.47374 0.00000 0.00000 -0.00013 -0.00013 1.47362 A40 2.43136 0.00000 0.00000 -0.00006 -0.00006 2.43130 A41 2.24420 0.00000 0.00000 -0.00001 -0.00001 2.24419 D1 -0.00006 0.00000 0.00000 0.00005 0.00005 -0.00001 D2 -2.96252 0.00000 0.00000 0.00009 0.00009 -2.96244 D3 2.96241 0.00000 0.00000 0.00003 0.00003 2.96244 D4 -0.00006 0.00000 0.00000 0.00007 0.00007 0.00001 D5 -0.02530 0.00000 0.00000 -0.00003 -0.00003 -0.02533 D6 3.13343 0.00000 0.00000 -0.00001 -0.00001 3.13342 D7 -2.98481 0.00000 0.00000 -0.00001 -0.00001 -2.98483 D8 0.17392 0.00000 0.00000 0.00001 0.00001 0.17393 D9 -2.86162 0.00000 0.00000 0.00004 0.00004 -2.86157 D10 -0.79320 0.00000 0.00000 -0.00002 -0.00002 -0.79322 D11 0.64277 0.00000 0.00000 0.00011 0.00011 0.64289 D12 0.09461 0.00000 0.00000 0.00003 0.00003 0.09464 D13 2.16302 0.00000 0.00000 -0.00003 -0.00003 2.16299 D14 -2.68419 0.00000 0.00000 0.00010 0.00010 -2.68409 D15 0.02539 0.00000 0.00000 -0.00004 -0.00004 0.02534 D16 -3.13337 0.00000 0.00000 -0.00004 -0.00004 -3.13340 D17 2.98490 0.00000 0.00000 -0.00008 -0.00008 2.98482 D18 -0.17385 0.00000 0.00000 -0.00008 -0.00008 -0.17393 D19 -0.64287 0.00000 0.00000 -0.00005 -0.00005 -0.64292 D20 0.79336 0.00000 0.00000 -0.00014 -0.00014 0.79322 D21 2.86158 0.00000 0.00000 -0.00001 -0.00001 2.86157 D22 2.68409 0.00000 0.00000 -0.00001 -0.00001 2.68408 D23 -2.16286 0.00000 0.00000 -0.00010 -0.00010 -2.16296 D24 -0.09464 0.00000 0.00000 0.00003 0.00003 -0.09461 D25 -0.02601 0.00000 0.00000 0.00002 0.00002 -0.02599 D26 3.12067 0.00000 0.00000 0.00002 0.00002 3.12069 D27 3.13348 0.00000 0.00000 0.00001 0.00001 3.13349 D28 -0.00303 0.00000 0.00000 0.00001 0.00001 -0.00302 D29 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D30 -3.13670 0.00000 0.00000 0.00000 0.00000 -3.13671 D31 3.13669 0.00000 0.00000 0.00000 0.00000 3.13669 D32 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D33 0.02600 0.00000 0.00000 0.00000 0.00000 0.02600 D34 -3.13347 0.00000 0.00000 -0.00002 -0.00002 -3.13349 D35 -3.12069 0.00000 0.00000 0.00001 0.00001 -3.12068 D36 0.00303 0.00000 0.00000 -0.00001 -0.00001 0.00301 D37 0.87978 0.00000 0.00000 -0.00006 -0.00006 0.87973 D38 1.34685 0.00000 0.00000 -0.00005 -0.00005 1.34679 D39 2.68130 0.00000 0.00000 0.00028 0.00028 2.68159 D40 -1.02165 0.00000 0.00000 -0.00005 -0.00005 -1.02170 D41 3.06239 0.00000 0.00000 -0.00006 -0.00006 3.06233 D42 -2.75373 0.00000 0.00000 -0.00006 -0.00006 -2.75379 D43 -1.41928 0.00000 0.00000 0.00028 0.00028 -1.41900 D44 1.16096 0.00000 0.00000 -0.00005 -0.00005 1.16091 D45 -0.87980 0.00000 0.00000 0.00008 0.00008 -0.87972 D46 -1.34685 0.00000 0.00000 0.00007 0.00007 -1.34679 D47 -2.68176 0.00000 0.00000 0.00033 0.00033 -2.68143 D48 1.02181 0.00000 0.00000 0.00001 0.00001 1.02182 D49 -3.06238 0.00000 0.00000 0.00006 0.00006 -3.06232 D50 2.75376 0.00000 0.00000 0.00004 0.00004 2.75380 D51 1.41885 0.00000 0.00000 0.00031 0.00031 1.41916 D52 -1.16077 0.00000 0.00000 -0.00001 -0.00001 -1.16077 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000975 0.001800 YES RMS Displacement 0.000127 0.001200 YES Predicted change in Energy=-4.026606D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 1.084 -DE/DX = 0.0 ! ! R14 R(7,15) 2.3681 -DE/DX = 0.0 ! ! R15 R(7,16) 1.0859 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0859 -DE/DX = 0.0 ! ! R17 R(8,15) 2.3679 -DE/DX = 0.0 ! ! R18 R(8,17) 1.084 -DE/DX = 0.0 ! ! R19 R(14,15) 2.4794 -DE/DX = 0.0 ! ! R20 R(15,16) 2.4794 -DE/DX = 0.0 ! ! R21 R(15,18) 1.4257 -DE/DX = 0.0 ! ! R22 R(15,19) 1.4239 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9777 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8135 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3823 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9774 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8141 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3821 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4121 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1427 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4377 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5944 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6234 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7816 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5942 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7816 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6235 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4121 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1428 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4377 -DE/DX = 0.0 ! ! A19 A(1,7,13) 121.1933 -DE/DX = 0.0 ! ! A20 A(1,7,15) 91.3481 -DE/DX = 0.0 ! ! A21 A(1,7,16) 124.1539 -DE/DX = 0.0 ! ! A22 A(13,7,15) 113.3299 -DE/DX = 0.0 ! ! A23 A(13,7,16) 111.7798 -DE/DX = 0.0 ! ! A24 A(2,8,14) 124.1537 -DE/DX = 0.0 ! ! A25 A(2,8,15) 91.3509 -DE/DX = 0.0 ! ! A26 A(2,8,17) 121.1936 -DE/DX = 0.0 ! ! A27 A(14,8,17) 111.7787 -DE/DX = 0.0 ! ! A28 A(15,8,17) 113.3192 -DE/DX = 0.0 ! ! A29 A(7,15,8) 73.28 -DE/DX = 0.0 ! ! A30 A(7,15,14) 67.9854 -DE/DX = 0.0 ! ! A31 A(7,15,18) 107.116 -DE/DX = 0.0 ! ! A32 A(7,15,19) 113.5906 -DE/DX = 0.0 ! ! A33 A(8,15,16) 67.9864 -DE/DX = 0.0 ! ! A34 A(8,15,18) 107.0967 -DE/DX = 0.0 ! ! A35 A(8,15,19) 113.5824 -DE/DX = 0.0 ! ! A36 A(14,15,16) 52.2753 -DE/DX = 0.0 ! ! A37 A(14,15,18) 84.4254 -DE/DX = 0.0 ! ! A38 A(14,15,19) 139.2988 -DE/DX = 0.0 ! ! A39 A(16,15,18) 84.4392 -DE/DX = 0.0 ! ! A40 A(16,15,19) 139.3065 -DE/DX = 0.0 ! ! A41 A(18,15,19) 128.583 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0032 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.7401 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.7335 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0034 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4499 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.5322 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -171.0172 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 9.9649 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) -163.9585 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -45.4471 -DE/DX = 0.0 ! ! D11 D(2,1,7,16) 36.8283 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) 5.4205 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 123.9319 -DE/DX = 0.0 ! ! D14 D(6,1,7,16) -153.7927 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 1.4545 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.5286 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 171.0221 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -9.9611 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -36.8339 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 45.4562 -DE/DX = 0.0 ! ! D21 D(1,2,8,17) 163.9565 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 153.787 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -123.923 -DE/DX = 0.0 ! ! D24 D(3,2,8,17) -5.4226 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -1.4903 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 178.8011 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 179.5351 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.1736 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.0007 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -179.7198 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.7189 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) -0.0002 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.4895 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.5348 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -178.8023 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.1734 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) 50.4079 -DE/DX = 0.0 ! ! D38 D(1,7,15,14) 77.1687 -DE/DX = 0.0 ! ! D39 D(1,7,15,18) 153.6274 -DE/DX = 0.0 ! ! D40 D(1,7,15,19) -58.536 -DE/DX = 0.0 ! ! D41 D(13,7,15,8) 175.4619 -DE/DX = 0.0 ! ! D42 D(13,7,15,14) -157.7772 -DE/DX = 0.0 ! ! D43 D(13,7,15,18) -81.3185 -DE/DX = 0.0 ! ! D44 D(13,7,15,19) 66.518 -DE/DX = 0.0 ! ! D45 D(2,8,15,7) -50.4089 -DE/DX = 0.0 ! ! D46 D(2,8,15,16) -77.1691 -DE/DX = 0.0 ! ! D47 D(2,8,15,18) -153.6536 -DE/DX = 0.0 ! ! D48 D(2,8,15,19) 58.5454 -DE/DX = 0.0 ! ! D49 D(17,8,15,7) -175.4612 -DE/DX = 0.0 ! ! D50 D(17,8,15,16) 157.7786 -DE/DX = 0.0 ! ! D51 D(17,8,15,18) 81.294 -DE/DX = 0.0 ! ! D52 D(17,8,15,19) -66.507 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.642875 -0.670166 -0.713747 2 6 0 0.673172 0.783899 -0.587516 3 6 0 1.827681 1.389700 0.063523 4 6 0 2.860017 0.636731 0.514199 5 6 0 2.829986 -0.805514 0.388954 6 6 0 1.769038 -1.426260 -0.181003 7 6 0 -0.509323 -1.296469 -1.124654 8 6 0 -0.450639 1.518729 -0.880326 9 1 0 1.832549 2.475520 0.157509 10 1 0 3.733506 1.087590 0.984122 11 1 0 3.682410 -1.366298 0.771023 12 1 0 1.728698 -2.511294 -0.275530 13 1 0 -0.649521 -2.362233 -0.984821 14 1 0 -1.142920 1.280567 -1.682318 15 16 0 -1.816689 0.022214 0.344977 16 1 0 -1.188367 -0.895267 -1.871035 17 1 0 -0.547181 2.549339 -0.558481 18 8 0 -3.126668 0.098322 -0.212533 19 8 0 -1.439413 -0.104114 1.712193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459848 0.000000 3 C 2.500192 1.457305 0.000000 4 C 2.851587 2.453105 1.354912 0.000000 5 C 2.453105 2.851591 2.435052 1.447984 0.000000 6 C 1.457305 2.500196 2.827165 2.435051 1.354912 7 C 1.374285 2.452497 3.753512 4.216106 3.699057 8 C 2.452505 1.374286 2.469462 3.699062 4.216121 9 H 3.474154 2.181925 1.089891 2.136367 3.437096 10 H 3.940110 3.453682 2.137976 1.089534 2.180462 11 H 3.453682 3.940113 3.396483 2.180462 1.089534 12 H 2.181926 3.474157 3.916951 3.437094 2.136366 13 H 2.146360 3.435915 4.616553 4.853628 4.051864 14 H 2.816478 2.177949 3.447368 4.611151 4.942255 15 S 2.765816 2.765703 3.902649 4.719942 4.720027 16 H 2.177943 2.816442 4.249722 4.942244 4.611157 17 H 3.435921 2.146365 2.715073 4.051877 4.853651 18 O 3.879592 3.879356 5.127323 6.054620 6.054785 19 O 3.246770 3.246573 3.952657 4.524283 4.524454 6 7 8 9 10 6 C 0.000000 7 C 2.469464 0.000000 8 C 3.753529 2.826390 0.000000 9 H 3.916952 4.621277 2.684305 0.000000 10 H 3.396482 5.303986 4.600991 2.494650 0.000000 11 H 2.137976 4.600988 5.304001 4.307894 2.463653 12 H 1.089891 2.684315 4.621296 5.006658 4.307894 13 H 2.715069 1.084003 3.887459 5.556028 5.915145 14 H 4.249748 2.711743 1.085894 3.696795 5.561176 15 S 3.902842 2.368111 2.367914 4.401226 5.687548 16 H 3.447378 1.085887 2.711664 4.960154 6.025652 17 H 4.616573 3.887444 1.084002 2.486202 4.779186 18 O 5.127698 3.102886 3.102359 5.511971 7.033677 19 O 3.953027 3.214728 3.214412 4.447166 5.358109 11 12 13 14 15 11 H 0.000000 12 H 2.494651 0.000000 13 H 4.779175 2.486210 0.000000 14 H 6.025661 4.960187 3.741648 0.000000 15 S 5.687669 4.401530 2.969214 2.479383 0.000000 16 H 5.561189 3.696816 1.796585 2.184475 2.479369 17 H 5.915170 5.556050 4.931103 1.796580 2.968880 18 O 7.033920 5.512589 3.575893 2.737376 1.425711 19 O 5.358356 4.447751 3.605124 3.678036 1.423929 16 17 18 19 16 H 0.000000 17 H 3.741554 0.000000 18 O 2.737674 3.575041 0.000000 19 O 3.678107 3.604559 2.567562 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656108 -0.730102 -0.645156 2 6 0 0.655940 0.729746 -0.645421 3 6 0 1.801432 1.413640 -0.059011 4 6 0 2.852696 0.724261 0.446347 5 6 0 2.852882 -0.723723 0.446569 6 6 0 1.801787 -1.413525 -0.058565 7 6 0 -0.485040 -1.413561 -0.990590 8 6 0 -0.485341 1.412829 -0.991168 9 1 0 1.783552 2.503384 -0.059335 10 1 0 3.719373 1.232271 0.868105 11 1 0 3.719690 -1.231382 0.868481 12 1 0 1.784182 -2.503274 -0.058548 13 1 0 -0.601340 -2.465892 -0.757922 14 1 0 -1.177633 1.091676 -1.763669 15 16 0 -1.810720 -0.000063 0.370493 16 1 0 -1.177492 -1.092799 -1.763100 17 1 0 -0.601906 2.465211 -0.758861 18 8 0 -3.125697 0.000098 -0.180404 19 8 0 -1.421764 0.000454 1.740270 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052482 0.7011401 0.6546590 ********************************************************************** 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 -- -1.17910 -1.10952 -1.09179 -1.03168 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55496 -0.55255 Alpha occ. eigenvalues -- -0.54160 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41522 -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 -- -1.17910 -1.10952 -1.09179 -1.03168 -0.99733 1 1 C 1S 0.06066 0.41303 -0.05960 -0.25025 0.30073 2 1PX -0.02543 0.02944 -0.00346 0.18557 0.00029 3 1PY 0.01004 0.06035 -0.00581 -0.02704 -0.20439 4 1PZ 0.00349 0.03333 0.00417 0.06585 0.01902 5 2 C 1S 0.06068 0.41303 -0.05960 -0.25025 -0.30073 6 1PX -0.02544 0.02946 -0.00346 0.18556 -0.00025 7 1PY -0.01003 -0.06034 0.00581 0.02710 -0.20439 8 1PZ 0.00350 0.03335 0.00417 0.06584 -0.01894 9 3 C 1S 0.01807 0.32673 -0.04901 0.17465 -0.38235 10 1PX -0.00965 -0.01726 -0.00023 0.15220 0.03733 11 1PY -0.00713 -0.11650 0.01664 -0.06352 0.00332 12 1PZ -0.00276 -0.00813 0.00171 0.06944 0.01755 13 4 C 1S 0.00848 0.29617 -0.04783 0.38778 -0.17280 14 1PX -0.00569 -0.09896 0.01416 -0.03796 0.07634 15 1PY -0.00162 -0.04479 0.00723 -0.06445 -0.11989 16 1PZ -0.00227 -0.04782 0.00738 -0.01980 0.03669 17 5 C 1S 0.00848 0.29617 -0.04783 0.38778 0.17280 18 1PX -0.00569 -0.09897 0.01417 -0.03798 -0.07631 19 1PY 0.00161 0.04475 -0.00723 0.06443 -0.11992 20 1PZ -0.00227 -0.04784 0.00738 -0.01982 -0.03665 21 6 C 1S 0.01806 0.32673 -0.04901 0.17465 0.38235 22 1PX -0.00965 -0.01729 -0.00023 0.15218 -0.03734 23 1PY 0.00713 0.11650 -0.01664 0.06358 0.00331 24 1PZ -0.00276 -0.00816 0.00171 0.06942 -0.01755 25 7 C 1S 0.06747 0.19937 -0.05041 -0.31641 0.30272 26 1PX -0.00850 0.08852 0.00021 -0.05476 0.09978 27 1PY 0.02723 0.06521 -0.01343 -0.07969 -0.00182 28 1PZ 0.01847 0.02933 0.00668 -0.00867 0.03427 29 8 C 1S 0.06751 0.19936 -0.05042 -0.31640 -0.30271 30 1PX -0.00850 0.08853 0.00022 -0.05478 -0.09978 31 1PY -0.02723 -0.06518 0.01343 0.07967 -0.00186 32 1PZ 0.01850 0.02936 0.00667 -0.00871 -0.03428 33 9 H 1S 0.00608 0.09960 -0.01538 0.04585 -0.17473 34 10 H 1S 0.00150 0.08381 -0.01417 0.14412 -0.06974 35 11 H 1S 0.00150 0.08381 -0.01417 0.14412 0.06974 36 12 H 1S 0.00608 0.09960 -0.01539 0.04585 0.17474 37 13 H 1S 0.02307 0.06507 -0.01686 -0.10629 0.14077 38 14 H 1S 0.03845 0.06965 -0.03631 -0.14305 -0.09383 39 15 S 1S 0.63389 -0.02778 -0.00743 -0.02250 0.00001 40 1PX -0.15142 0.12078 0.30235 -0.09625 -0.00002 41 1PY 0.00013 -0.00001 0.00007 0.00002 -0.04854 42 1PZ 0.14321 0.00139 0.36664 0.07498 0.00002 43 1D 0 0.04153 0.00558 0.07700 0.00422 0.00000 44 1D+1 0.07306 -0.01519 -0.00930 0.01605 0.00000 45 1D-1 0.00003 0.00000 0.00004 0.00001 0.00366 46 1D+2 0.05204 -0.01260 -0.04377 0.00717 0.00000 47 1D-2 0.00000 0.00000 0.00002 0.00000 -0.00448 48 16 H 1S 0.03843 0.06966 -0.03630 -0.14306 0.09384 49 17 H 1S 0.02309 0.06507 -0.01686 -0.10628 -0.14077 50 18 O 1S 0.42850 -0.15836 -0.57015 0.08783 0.00002 51 1PX 0.22783 -0.04864 -0.17944 0.00867 0.00000 52 1PY -0.00001 0.00001 0.00003 0.00000 -0.01147 53 1PZ 0.12374 -0.03187 -0.04356 0.03046 0.00001 54 19 O 1S 0.44563 0.02139 0.58785 0.06688 0.00002 55 1PX -0.09695 0.01912 -0.02875 -0.02637 -0.00001 56 1PY -0.00008 0.00000 -0.00008 -0.00001 -0.01148 57 1PZ -0.24612 -0.00876 -0.18223 -0.00623 0.00000 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 0.13119 -0.19807 -0.20640 0.21133 -0.02961 2 1PX -0.15857 -0.21369 0.04187 0.13359 0.03349 3 1PY -0.08669 -0.07076 -0.31042 -0.12600 0.04757 4 1PZ -0.05864 -0.08260 0.03370 0.06278 0.05925 5 2 C 1S -0.13120 -0.19806 -0.20640 -0.21134 -0.02951 6 1PX 0.15858 -0.21371 0.04179 -0.13355 0.03357 7 1PY -0.08663 0.07069 0.31045 -0.12607 -0.04748 8 1PZ 0.05868 -0.08263 0.03359 -0.06272 0.05931 9 3 C 1S 0.28200 -0.18682 0.29078 -0.12657 0.03967 10 1PX 0.16703 0.14967 0.01805 0.26165 0.01080 11 1PY -0.01295 0.01757 0.19787 -0.01168 -0.01226 12 1PZ 0.07694 0.07986 0.01351 0.13106 0.01554 13 4 C 1S 0.28038 0.29489 -0.10219 0.24443 -0.03390 14 1PX -0.06410 0.15316 -0.10915 0.06753 -0.05678 15 1PY 0.18571 -0.11614 0.20260 0.15087 0.03121 16 1PZ -0.03187 0.07641 -0.05058 0.03383 -0.02283 17 5 C 1S -0.28036 0.29490 -0.10219 -0.24445 -0.03377 18 1PX 0.06405 0.15312 -0.10910 -0.06760 -0.05674 19 1PY 0.18574 0.11619 -0.20264 0.15082 -0.03130 20 1PZ 0.03181 0.07637 -0.05052 -0.03388 -0.02280 21 6 C 1S -0.28201 -0.18682 0.29077 0.12659 0.03960 22 1PX -0.16702 0.14969 0.01810 -0.26165 0.01093 23 1PY -0.01302 -0.01750 -0.19786 -0.01178 0.01227 24 1PZ -0.07693 0.07986 0.01357 -0.13105 0.01560 25 7 C 1S 0.35980 0.28077 0.16838 -0.24342 -0.08824 26 1PX 0.03077 -0.10641 -0.06142 0.20054 -0.06999 27 1PY -0.00315 -0.01006 -0.17414 0.06887 0.05496 28 1PZ 0.00223 -0.04934 -0.01180 0.08762 0.04778 29 8 C 1S -0.35978 0.28078 0.16838 0.24338 -0.08839 30 1PX -0.03078 -0.10641 -0.06146 -0.20057 -0.06989 31 1PY -0.00315 0.01001 0.17412 0.06876 -0.05500 32 1PZ -0.00224 -0.04934 -0.01186 -0.08763 0.04786 33 9 H 1S 0.11675 -0.07305 0.24978 -0.06684 0.00926 34 10 H 1S 0.13797 0.18816 -0.05354 0.19400 -0.04003 35 11 H 1S -0.13796 0.18817 -0.05354 -0.19401 -0.03992 36 12 H 1S -0.11676 -0.07304 0.24978 0.06685 0.00923 37 13 H 1S 0.16442 0.13489 0.18090 -0.15852 -0.06265 38 14 H 1S -0.14828 0.19272 0.08305 0.20662 -0.02095 39 15 S 1S 0.00001 0.09478 0.00698 0.00013 0.50448 40 1PX -0.00002 0.08007 -0.00409 0.00003 0.06770 41 1PY -0.06997 -0.00001 0.00001 0.09161 -0.00008 42 1PZ 0.00003 -0.07203 -0.00409 -0.00005 -0.05752 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1.05873 31 1PY 1.13176 32 1PZ 1.08882 33 9 H 1S 0.84451 34 10 H 1S 0.84977 35 11 H 1S 0.84977 36 12 H 1S 0.84452 37 13 H 1S 0.83412 38 14 H 1S 0.82429 39 15 S 1S 1.80178 40 1PX 0.81610 41 1PY 0.75529 42 1PZ 0.80753 43 1D 0 0.10734 44 1D+1 0.20229 45 1D-1 0.05505 46 1D+2 0.06772 47 1D-2 0.04651 48 16 H 1S 0.82431 49 17 H 1S 0.83411 50 18 O 1S 1.87419 51 1PX 1.51517 52 1PY 1.64441 53 1PZ 1.63911 54 19 O 1S 1.87481 55 1PX 1.66810 56 1PY 1.63617 57 1PZ 1.46482 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948848 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948748 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172190 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125492 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125532 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172149 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 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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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.834123 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824287 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659611 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.824306 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.834109 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.672875 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.643906 Mulliken charges: 1 1 C 0.051152 2 C 0.051252 3 C -0.172190 4 C -0.125492 5 C -0.125532 6 C -0.172149 7 C -0.412570 8 C -0.412681 9 H 0.155490 10 H 0.150226 11 H 0.150228 12 H 0.155483 13 H 0.165877 14 H 0.175713 15 S 1.340389 16 H 0.175694 17 H 0.165891 18 O -0.672875 19 O -0.643906 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051152 2 C 0.051252 3 C -0.016700 4 C 0.024734 5 C 0.024696 6 C -0.016666 7 C -0.070999 8 C -0.071077 15 S 1.340389 18 O -0.672875 19 O -0.643906 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2222 Y= -0.0019 Z= -1.9530 Tot= 3.7679 N-N= 3.377128891541D+02 E-N=-6.035246361146D+02 KE=-3.434128219239D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179096 -0.911283 2 O -1.109519 -1.101020 3 O -1.091790 -0.871274 4 O -1.031675 -1.024894 5 O -0.997329 -1.002862 6 O -0.910144 -0.910249 7 O -0.858972 -0.859477 8 O -0.782179 -0.777059 9 O -0.736733 -0.735604 10 O -0.731250 -0.607864 11 O -0.640870 -0.624417 12 O -0.619890 -0.575841 13 O -0.601198 -0.606868 14 O -0.554957 -0.472075 15 O -0.552546 -0.403006 16 O -0.541595 -0.426806 17 O -0.537175 -0.519995 18 O -0.532717 -0.426758 19 O -0.521923 -0.533828 20 O -0.512253 -0.481292 21 O -0.481916 -0.442142 22 O -0.466790 -0.448289 23 O -0.443618 -0.438849 24 O -0.435140 -0.269253 25 O -0.431657 -0.268671 26 O -0.415216 -0.381819 27 O -0.398902 -0.404880 28 O -0.329450 -0.290711 29 O -0.329426 -0.353554 30 V -0.054840 -0.293512 31 V -0.015583 -0.176832 32 V 0.016251 -0.263526 33 V 0.027783 -0.230585 34 V 0.046743 -0.097460 35 V 0.082052 -0.238587 36 V 0.102043 -0.037334 37 V 0.130767 -0.214236 38 V 0.134065 -0.206934 39 V 0.148557 -0.229274 40 V 0.159655 -0.195998 41 V 0.169936 -0.217926 42 V 0.175799 -0.197582 43 V 0.183566 -0.207583 44 V 0.196615 -0.235346 45 V 0.197517 -0.222739 46 V 0.201913 -0.240599 47 V 0.204241 -0.244157 48 V 0.208171 -0.268416 49 V 0.213879 -0.230415 50 V 0.215101 -0.230320 51 V 0.215318 -0.232411 52 V 0.220597 -0.224937 53 V 0.289539 -0.077376 54 V 0.292945 -0.123734 55 V 0.301231 -0.085607 56 V 0.302118 -0.106763 57 V 0.337426 -0.036236 Total kinetic energy from orbitals=-3.434128219239D+01 1|1| IMPERIAL COLLEGE-CHWS-273|FTS|RPM6|ZDO|C8H8O2S1|AD5215|30-Nov-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine gfprint pop=full||Title Card Required||0,1|C,0.6428745424, -0.6701657161,-0.7137465239|C,0.6731715659,0.7838990368,-0.5875157602| C,1.8276814003,1.3896996517,0.0635232854|C,2.860017114,0.6367310776,0. 5141986462|C,2.8299857047,-0.8055136266,0.3889540391|C,1.7690383457,-1 .4262599522,-0.1810029273|C,-0.5093225785,-1.2964689449,-1.1246540444| C,-0.4506391202,1.5187290119,-0.8803256458|H,1.8325485952,2.4755199639 ,0.1575087327|H,3.7335060788,1.0875898805,0.9841219698|H,3.682410301,- 1.3662979964,0.7710232108|H,1.7286977065,-2.5112942917,-0.2755298299|H ,-0.649521463,-2.3622328042,-0.984821406|H,-1.1429201613,1.2805666715, -1.6823181748|S,-1.8166891189,0.0222143132,0.344976829|H,-1.1883673655 ,-0.8952667818,-1.8710353237|H,-0.5471808049,2.5493390509,-0.558481032 8|O,-3.126667672,0.0983220846,-0.2125326744|O,-1.4394130703,-0.1041136 288,1.7121926303||Version=EM64W-G09RevD.01|State=1-A|HF=0.0040017|RMSD =4.372e-009|RMSF=2.777e-006|Dipole=1.2738948,0.0384254,-0.7571127|PG=C 01 [X(C8H8O2S1)]||@ THE GREAT THING ABOUT BEING IMPERFECT IS THE JOY IT BRINGS OTHERS. -- SIGN OUTSIDE LAKE AGASSIZ JR. HIGH SCHOOL, FARGO, N.D. Job cpu time: 0 days 0 hours 3 minutes 2.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 30 16:03:47 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: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\chel_ts_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.6428745424,-0.6701657161,-0.7137465239 C,0,0.6731715659,0.7838990368,-0.5875157602 C,0,1.8276814003,1.3896996517,0.0635232854 C,0,2.860017114,0.6367310776,0.5141986462 C,0,2.8299857047,-0.8055136266,0.3889540391 C,0,1.7690383457,-1.4262599522,-0.1810029273 C,0,-0.5093225785,-1.2964689449,-1.1246540444 C,0,-0.4506391202,1.5187290119,-0.8803256458 H,0,1.8325485952,2.4755199639,0.1575087327 H,0,3.7335060788,1.0875898805,0.9841219698 H,0,3.682410301,-1.3662979964,0.7710232108 H,0,1.7286977065,-2.5112942917,-0.2755298299 H,0,-0.649521463,-2.3622328042,-0.984821406 H,0,-1.1429201613,1.2805666715,-1.6823181748 S,0,-1.8166891189,0.0222143132,0.344976829 H,0,-1.1883673655,-0.8952667818,-1.8710353237 H,0,-0.5471808049,2.5493390509,-0.5584810328 O,0,-3.126667672,0.0983220846,-0.2125326744 O,0,-1.4394130703,-0.1041136288,1.7121926303 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4573 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3743 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4573 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3743 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3549 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.448 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0895 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3549 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0899 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.084 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.3681 calculate D2E/DX2 analytically ! ! R15 R(7,16) 1.0859 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0859 calculate D2E/DX2 analytically ! ! R17 R(8,15) 2.3679 calculate D2E/DX2 analytically ! ! R18 R(8,17) 1.084 calculate D2E/DX2 analytically ! ! R19 R(14,15) 2.4794 calculate D2E/DX2 analytically ! ! R20 R(15,16) 2.4794 calculate D2E/DX2 analytically ! ! R21 R(15,18) 1.4257 calculate D2E/DX2 analytically ! ! R22 R(15,19) 1.4239 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9777 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.8135 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.3823 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9774 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.8141 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.3821 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.4121 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 117.1427 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.4377 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.5944 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.6234 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.7816 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.5942 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.7816 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.6235 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.4121 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 117.1428 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.4377 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 121.1933 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 91.3481 calculate D2E/DX2 analytically ! ! A21 A(1,7,16) 124.1539 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 113.3299 calculate D2E/DX2 analytically ! ! A23 A(13,7,16) 111.7798 calculate D2E/DX2 analytically ! ! A24 A(2,8,14) 124.1537 calculate D2E/DX2 analytically ! ! A25 A(2,8,15) 91.3509 calculate D2E/DX2 analytically ! ! A26 A(2,8,17) 121.1936 calculate D2E/DX2 analytically ! ! A27 A(14,8,17) 111.7787 calculate D2E/DX2 analytically ! ! A28 A(15,8,17) 113.3192 calculate D2E/DX2 analytically ! ! A29 A(7,15,8) 73.28 calculate D2E/DX2 analytically ! ! A30 A(7,15,14) 67.9854 calculate D2E/DX2 analytically ! ! A31 A(7,15,18) 107.116 calculate D2E/DX2 analytically ! ! A32 A(7,15,19) 113.5906 calculate D2E/DX2 analytically ! ! A33 A(8,15,16) 67.9864 calculate D2E/DX2 analytically ! ! A34 A(8,15,18) 107.0967 calculate D2E/DX2 analytically ! ! A35 A(8,15,19) 113.5824 calculate D2E/DX2 analytically ! ! A36 A(14,15,16) 52.2753 calculate D2E/DX2 analytically ! ! A37 A(14,15,18) 84.4254 calculate D2E/DX2 analytically ! ! A38 A(14,15,19) 139.2988 calculate D2E/DX2 analytically ! ! A39 A(16,15,18) 84.4392 calculate D2E/DX2 analytically ! ! A40 A(16,15,19) 139.3065 calculate D2E/DX2 analytically ! ! A41 A(18,15,19) 128.583 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0032 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -169.7401 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 169.7335 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0034 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.4499 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.5322 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -171.0172 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 9.9649 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) -163.9585 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) -45.4471 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,16) 36.8283 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) 5.4205 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) 123.9319 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,16) -153.7927 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 1.4545 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.5286 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 171.0221 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -9.9611 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -36.8339 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) 45.4562 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,17) 163.9565 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 153.787 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) -123.923 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,17) -5.4226 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -1.4903 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 178.8011 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 179.5351 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.1736 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -0.0007 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) -179.7198 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) 179.7189 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) -0.0002 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 1.4895 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.5348 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -178.8023 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.1734 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) 50.4079 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,14) 77.1687 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,18) 153.6274 calculate D2E/DX2 analytically ! ! D40 D(1,7,15,19) -58.536 calculate D2E/DX2 analytically ! ! D41 D(13,7,15,8) 175.4619 calculate D2E/DX2 analytically ! ! D42 D(13,7,15,14) -157.7772 calculate D2E/DX2 analytically ! ! D43 D(13,7,15,18) -81.3185 calculate D2E/DX2 analytically ! ! D44 D(13,7,15,19) 66.518 calculate D2E/DX2 analytically ! ! D45 D(2,8,15,7) -50.4089 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,16) -77.1691 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,18) -153.6536 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,19) 58.5454 calculate D2E/DX2 analytically ! ! D49 D(17,8,15,7) -175.4612 calculate D2E/DX2 analytically ! ! D50 D(17,8,15,16) 157.7786 calculate D2E/DX2 analytically ! ! D51 D(17,8,15,18) 81.294 calculate D2E/DX2 analytically ! ! D52 D(17,8,15,19) -66.507 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 0.642875 -0.670166 -0.713747 2 6 0 0.673172 0.783899 -0.587516 3 6 0 1.827681 1.389700 0.063523 4 6 0 2.860017 0.636731 0.514199 5 6 0 2.829986 -0.805514 0.388954 6 6 0 1.769038 -1.426260 -0.181003 7 6 0 -0.509323 -1.296469 -1.124654 8 6 0 -0.450639 1.518729 -0.880326 9 1 0 1.832549 2.475520 0.157509 10 1 0 3.733506 1.087590 0.984122 11 1 0 3.682410 -1.366298 0.771023 12 1 0 1.728698 -2.511294 -0.275530 13 1 0 -0.649521 -2.362233 -0.984821 14 1 0 -1.142920 1.280567 -1.682318 15 16 0 -1.816689 0.022214 0.344977 16 1 0 -1.188367 -0.895267 -1.871035 17 1 0 -0.547181 2.549339 -0.558481 18 8 0 -3.126668 0.098322 -0.212533 19 8 0 -1.439413 -0.104114 1.712193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459848 0.000000 3 C 2.500192 1.457305 0.000000 4 C 2.851587 2.453105 1.354912 0.000000 5 C 2.453105 2.851591 2.435052 1.447984 0.000000 6 C 1.457305 2.500196 2.827165 2.435051 1.354912 7 C 1.374285 2.452497 3.753512 4.216106 3.699057 8 C 2.452505 1.374286 2.469462 3.699062 4.216121 9 H 3.474154 2.181925 1.089891 2.136367 3.437096 10 H 3.940110 3.453682 2.137976 1.089534 2.180462 11 H 3.453682 3.940113 3.396483 2.180462 1.089534 12 H 2.181926 3.474157 3.916951 3.437094 2.136366 13 H 2.146360 3.435915 4.616553 4.853628 4.051864 14 H 2.816478 2.177949 3.447368 4.611151 4.942255 15 S 2.765816 2.765703 3.902649 4.719942 4.720027 16 H 2.177943 2.816442 4.249722 4.942244 4.611157 17 H 3.435921 2.146365 2.715073 4.051877 4.853651 18 O 3.879592 3.879356 5.127323 6.054620 6.054785 19 O 3.246770 3.246573 3.952657 4.524283 4.524454 6 7 8 9 10 6 C 0.000000 7 C 2.469464 0.000000 8 C 3.753529 2.826390 0.000000 9 H 3.916952 4.621277 2.684305 0.000000 10 H 3.396482 5.303986 4.600991 2.494650 0.000000 11 H 2.137976 4.600988 5.304001 4.307894 2.463653 12 H 1.089891 2.684315 4.621296 5.006658 4.307894 13 H 2.715069 1.084003 3.887459 5.556028 5.915145 14 H 4.249748 2.711743 1.085894 3.696795 5.561176 15 S 3.902842 2.368111 2.367914 4.401226 5.687548 16 H 3.447378 1.085887 2.711664 4.960154 6.025652 17 H 4.616573 3.887444 1.084002 2.486202 4.779186 18 O 5.127698 3.102886 3.102359 5.511971 7.033677 19 O 3.953027 3.214728 3.214412 4.447166 5.358109 11 12 13 14 15 11 H 0.000000 12 H 2.494651 0.000000 13 H 4.779175 2.486210 0.000000 14 H 6.025661 4.960187 3.741648 0.000000 15 S 5.687669 4.401530 2.969214 2.479383 0.000000 16 H 5.561189 3.696816 1.796585 2.184475 2.479369 17 H 5.915170 5.556050 4.931103 1.796580 2.968880 18 O 7.033920 5.512589 3.575893 2.737376 1.425711 19 O 5.358356 4.447751 3.605124 3.678036 1.423929 16 17 18 19 16 H 0.000000 17 H 3.741554 0.000000 18 O 2.737674 3.575041 0.000000 19 O 3.678107 3.604559 2.567562 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656108 -0.730102 -0.645156 2 6 0 0.655940 0.729746 -0.645421 3 6 0 1.801432 1.413640 -0.059011 4 6 0 2.852696 0.724261 0.446347 5 6 0 2.852882 -0.723723 0.446569 6 6 0 1.801787 -1.413525 -0.058565 7 6 0 -0.485040 -1.413561 -0.990590 8 6 0 -0.485341 1.412829 -0.991168 9 1 0 1.783552 2.503384 -0.059335 10 1 0 3.719373 1.232271 0.868105 11 1 0 3.719690 -1.231382 0.868481 12 1 0 1.784182 -2.503274 -0.058548 13 1 0 -0.601340 -2.465892 -0.757922 14 1 0 -1.177633 1.091676 -1.763669 15 16 0 -1.810720 -0.000063 0.370493 16 1 0 -1.177492 -1.092799 -1.763100 17 1 0 -0.601906 2.465211 -0.758861 18 8 0 -3.125697 0.000098 -0.180404 19 8 0 -1.421764 0.000454 1.740270 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052482 0.7011401 0.6546590 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.239863912753 -1.379692143982 -1.219168836693 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.239546129934 1.379020862013 -1.219669149561 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 3.404212479841 2.671392258374 -0.111514771831 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 5.390814409451 1.368654614293 0.843473068142 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 5.391165629039 -1.367638678981 0.843893759253 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 3.404884756403 -2.671174757361 -0.110670918758 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 C7 Shell 7 SP 6 bf 25 - 28 -0.916593259338 -2.671242257487 -1.871943148777 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 29 - 32 -0.917160703459 2.669860384160 -1.873035563391 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 33 - 33 3.370424245371 4.730710771811 -0.112126163687 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 34 - 34 7.028597115830 2.328655407900 1.640481377305 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 35 - 35 7.029196091977 -2.326974518834 1.641191487453 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 36 - 36 3.371616150215 -4.730501402157 -0.110640007025 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 -1.136368682071 -4.659860545231 -1.432264983235 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 -2.225404177492 2.062969154397 -3.332851163209 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 S15 Shell 15 SPD 6 bf 39 - 47 -3.421764767670 -0.000119074662 0.700130265318 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 H16 Shell 16 S 6 bf 48 - 48 -2.225136854931 -2.065090105453 -3.331776837326 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 49 - 49 -1.137437541438 4.658573622358 -1.434039093561 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 O18 Shell 18 SP 6 bf 50 - 53 -5.906712174917 0.000185569375 -0.340913518660 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 O19 Shell 19 SP 6 bf 54 - 57 -2.686744099143 0.000857071079 3.288632832147 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7128891541 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\chel_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.400174131386E-02 A.U. after 2 cycles NFock= 1 Conv=0.11D-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=5.91D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.36D-02 Max=1.03D+00 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.82D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.93D-03 Max=8.49D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.40D-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=2.81D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.91D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=7.86D-07 Max=6.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=1.30D-07 Max=1.28D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=3.10D-08 Max=3.43D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=5.08D-09 Max=4.03D-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 -- -1.17910 -1.10952 -1.09179 -1.03168 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55496 -0.55255 Alpha occ. eigenvalues -- -0.54160 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41522 -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 -- -1.17910 -1.10952 -1.09179 -1.03168 -0.99733 1 1 C 1S 0.06066 0.41303 -0.05960 -0.25025 0.30073 2 1PX -0.02543 0.02944 -0.00346 0.18557 0.00029 3 1PY 0.01004 0.06035 -0.00581 -0.02704 -0.20439 4 1PZ 0.00349 0.03333 0.00417 0.06585 0.01902 5 2 C 1S 0.06068 0.41303 -0.05960 -0.25025 -0.30073 6 1PX -0.02544 0.02946 -0.00346 0.18556 -0.00025 7 1PY -0.01003 -0.06034 0.00581 0.02710 -0.20439 8 1PZ 0.00350 0.03335 0.00417 0.06584 -0.01894 9 3 C 1S 0.01807 0.32673 -0.04901 0.17465 -0.38235 10 1PX -0.00965 -0.01726 -0.00023 0.15220 0.03733 11 1PY -0.00713 -0.11650 0.01664 -0.06352 0.00332 12 1PZ -0.00276 -0.00813 0.00171 0.06944 0.01755 13 4 C 1S 0.00848 0.29617 -0.04783 0.38778 -0.17280 14 1PX -0.00569 -0.09896 0.01416 -0.03796 0.07634 15 1PY -0.00162 -0.04479 0.00723 -0.06445 -0.11989 16 1PZ -0.00227 -0.04782 0.00738 -0.01980 0.03669 17 5 C 1S 0.00848 0.29617 -0.04783 0.38778 0.17280 18 1PX -0.00569 -0.09897 0.01417 -0.03798 -0.07631 19 1PY 0.00161 0.04475 -0.00723 0.06443 -0.11992 20 1PZ -0.00227 -0.04784 0.00738 -0.01982 -0.03665 21 6 C 1S 0.01806 0.32673 -0.04901 0.17465 0.38235 22 1PX -0.00965 -0.01729 -0.00023 0.15218 -0.03734 23 1PY 0.00713 0.11650 -0.01664 0.06358 0.00331 24 1PZ -0.00276 -0.00816 0.00171 0.06942 -0.01755 25 7 C 1S 0.06747 0.19937 -0.05041 -0.31641 0.30272 26 1PX -0.00850 0.08852 0.00021 -0.05476 0.09978 27 1PY 0.02723 0.06521 -0.01343 -0.07969 -0.00182 28 1PZ 0.01847 0.02933 0.00668 -0.00867 0.03427 29 8 C 1S 0.06751 0.19936 -0.05042 -0.31640 -0.30271 30 1PX -0.00850 0.08853 0.00022 -0.05478 -0.09978 31 1PY -0.02723 -0.06518 0.01343 0.07967 -0.00186 32 1PZ 0.01850 0.02936 0.00667 -0.00871 -0.03428 33 9 H 1S 0.00608 0.09960 -0.01538 0.04585 -0.17473 34 10 H 1S 0.00150 0.08381 -0.01417 0.14412 -0.06974 35 11 H 1S 0.00150 0.08381 -0.01417 0.14412 0.06974 36 12 H 1S 0.00608 0.09960 -0.01539 0.04585 0.17474 37 13 H 1S 0.02307 0.06507 -0.01686 -0.10629 0.14077 38 14 H 1S 0.03845 0.06965 -0.03631 -0.14305 -0.09383 39 15 S 1S 0.63389 -0.02778 -0.00743 -0.02250 0.00001 40 1PX -0.15142 0.12078 0.30235 -0.09625 -0.00002 41 1PY 0.00013 -0.00001 0.00007 0.00002 -0.04854 42 1PZ 0.14321 0.00139 0.36664 0.07498 0.00002 43 1D 0 0.04153 0.00558 0.07700 0.00422 0.00000 44 1D+1 0.07306 -0.01519 -0.00930 0.01605 0.00000 45 1D-1 0.00003 0.00000 0.00004 0.00001 0.00366 46 1D+2 0.05204 -0.01260 -0.04377 0.00717 0.00000 47 1D-2 0.00000 0.00000 0.00002 0.00000 -0.00448 48 16 H 1S 0.03843 0.06966 -0.03630 -0.14306 0.09384 49 17 H 1S 0.02309 0.06507 -0.01686 -0.10628 -0.14077 50 18 O 1S 0.42850 -0.15836 -0.57015 0.08783 0.00002 51 1PX 0.22783 -0.04864 -0.17944 0.00867 0.00000 52 1PY -0.00001 0.00001 0.00003 0.00000 -0.01147 53 1PZ 0.12374 -0.03187 -0.04356 0.03046 0.00001 54 19 O 1S 0.44563 0.02139 0.58785 0.06688 0.00002 55 1PX -0.09695 0.01912 -0.02875 -0.02637 -0.00001 56 1PY -0.00008 0.00000 -0.00008 -0.00001 -0.01148 57 1PZ -0.24612 -0.00876 -0.18223 -0.00623 0.00000 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 0.13119 -0.19807 -0.20640 0.21133 -0.02961 2 1PX -0.15857 -0.21369 0.04187 0.13359 0.03349 3 1PY -0.08669 -0.07076 -0.31042 -0.12600 0.04757 4 1PZ -0.05864 -0.08260 0.03370 0.06278 0.05925 5 2 C 1S -0.13120 -0.19806 -0.20640 -0.21134 -0.02951 6 1PX 0.15858 -0.21371 0.04179 -0.13355 0.03357 7 1PY -0.08663 0.07069 0.31045 -0.12607 -0.04748 8 1PZ 0.05868 -0.08263 0.03359 -0.06272 0.05931 9 3 C 1S 0.28200 -0.18682 0.29078 -0.12657 0.03967 10 1PX 0.16703 0.14967 0.01805 0.26165 0.01080 11 1PY -0.01295 0.01757 0.19787 -0.01168 -0.01226 12 1PZ 0.07694 0.07986 0.01351 0.13106 0.01554 13 4 C 1S 0.28038 0.29489 -0.10219 0.24443 -0.03390 14 1PX -0.06410 0.15316 -0.10915 0.06753 -0.05678 15 1PY 0.18571 -0.11614 0.20260 0.15087 0.03121 16 1PZ -0.03187 0.07641 -0.05058 0.03383 -0.02283 17 5 C 1S -0.28036 0.29490 -0.10219 -0.24445 -0.03377 18 1PX 0.06405 0.15312 -0.10910 -0.06760 -0.05674 19 1PY 0.18574 0.11619 -0.20264 0.15082 -0.03130 20 1PZ 0.03181 0.07637 -0.05052 -0.03388 -0.02280 21 6 C 1S -0.28201 -0.18682 0.29077 0.12659 0.03960 22 1PX -0.16702 0.14969 0.01810 -0.26165 0.01093 23 1PY -0.01302 -0.01750 -0.19786 -0.01178 0.01227 24 1PZ -0.07693 0.07986 0.01357 -0.13105 0.01560 25 7 C 1S 0.35980 0.28077 0.16838 -0.24342 -0.08824 26 1PX 0.03077 -0.10641 -0.06142 0.20054 -0.06999 27 1PY -0.00315 -0.01006 -0.17414 0.06887 0.05496 28 1PZ 0.00223 -0.04934 -0.01180 0.08762 0.04778 29 8 C 1S -0.35978 0.28078 0.16838 0.24338 -0.08839 30 1PX -0.03078 -0.10641 -0.06146 -0.20057 -0.06989 31 1PY -0.00315 0.01001 0.17412 0.06876 -0.05500 32 1PZ -0.00224 -0.04934 -0.01186 -0.08763 0.04786 33 9 H 1S 0.11675 -0.07305 0.24978 -0.06684 0.00926 34 10 H 1S 0.13797 0.18816 -0.05354 0.19400 -0.04003 35 11 H 1S -0.13796 0.18817 -0.05354 -0.19401 -0.03992 36 12 H 1S -0.11676 -0.07304 0.24978 0.06685 0.00923 37 13 H 1S 0.16442 0.13489 0.18090 -0.15852 -0.06265 38 14 H 1S -0.14828 0.19272 0.08305 0.20662 -0.02095 39 15 S 1S 0.00001 0.09478 0.00698 0.00013 0.50448 40 1PX -0.00002 0.08007 -0.00409 0.00003 0.06770 41 1PY -0.06997 -0.00001 0.00001 0.09161 -0.00008 42 1PZ 0.00003 -0.07203 -0.00409 -0.00005 -0.05752 43 1D 0 0.00000 0.00158 0.00217 0.00000 -0.00670 44 1D+1 0.00001 -0.01224 -0.00061 -0.00001 -0.00939 45 1D-1 0.00591 0.00000 0.00000 -0.00685 0.00000 46 1D+2 0.00000 -0.01093 -0.00657 -0.00001 -0.00920 47 1D-2 -0.00545 0.00000 0.00000 0.00140 0.00000 48 16 H 1S 0.14829 0.19273 0.08304 -0.20664 -0.02082 49 17 H 1S -0.16441 0.13489 0.18090 0.15848 -0.06274 50 18 O 1S 0.00003 -0.12085 -0.02813 -0.00015 -0.49636 51 1PX 0.00000 0.02792 0.00614 0.00009 0.26852 52 1PY -0.02048 0.00000 0.00001 0.04505 -0.00006 53 1PZ 0.00001 -0.02671 -0.00337 0.00000 0.09321 54 19 O 1S 0.00001 -0.06138 0.00524 -0.00013 -0.49784 55 1PX -0.00001 0.01718 -0.00462 -0.00001 -0.05775 56 1PY -0.01825 0.00000 0.00001 0.03524 -0.00012 57 1PZ 0.00001 -0.02297 0.00206 -0.00009 -0.28197 11 12 13 14 15 O O O O O Eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55496 -0.55255 1 1 C 1S 0.09118 0.03620 -0.20624 -0.06042 -0.03508 2 1PX -0.15951 0.11668 0.15309 -0.21487 -0.01611 3 1PY -0.08591 -0.24194 0.08109 -0.06330 -0.00530 4 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0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 1.51517 52 1PY 0.00000 1.64441 53 1PZ 0.00000 0.00000 1.63911 54 19 O 1S 0.00000 0.00000 0.00000 1.87481 55 1PX 0.00000 0.00000 0.00000 0.00000 1.66810 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.63617 57 1PZ 0.00000 1.46482 Gross orbital populations: 1 1 1 C 1S 1.08973 2 1PX 0.94270 3 1PY 0.95306 4 1PZ 0.96336 5 2 C 1S 1.08973 6 1PX 0.94267 7 1PY 0.95305 8 1PZ 0.96330 9 3 C 1S 1.11069 10 1PX 0.98471 11 1PY 1.07192 12 1PZ 1.00486 13 4 C 1S 1.10810 14 1PX 1.03475 15 1PY 0.99099 16 1PZ 0.99165 17 5 C 1S 1.10810 18 1PX 1.03478 19 1PY 0.99096 20 1PZ 0.99169 21 6 C 1S 1.11069 22 1PX 0.98470 23 1PY 1.07192 24 1PZ 1.00484 25 7 C 1S 1.13338 26 1PX 1.05871 27 1PY 1.13169 28 1PZ 1.08879 29 8 C 1S 1.13338 30 1PX 1.05873 31 1PY 1.13176 32 1PZ 1.08882 33 9 H 1S 0.84451 34 10 H 1S 0.84977 35 11 H 1S 0.84977 36 12 H 1S 0.84452 37 13 H 1S 0.83412 38 14 H 1S 0.82429 39 15 S 1S 1.80178 40 1PX 0.81610 41 1PY 0.75529 42 1PZ 0.80753 43 1D 0 0.10734 44 1D+1 0.20229 45 1D-1 0.05505 46 1D+2 0.06772 47 1D-2 0.04651 48 16 H 1S 0.82431 49 17 H 1S 0.83411 50 18 O 1S 1.87419 51 1PX 1.51517 52 1PY 1.64441 53 1PZ 1.63911 54 19 O 1S 1.87481 55 1PX 1.66810 56 1PY 1.63617 57 1PZ 1.46482 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948848 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948748 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172190 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125492 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125532 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172149 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 C 4.412570 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412681 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844510 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849774 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849772 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844517 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.834123 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824287 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659611 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.824306 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.834109 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.672875 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.643906 Mulliken charges: 1 1 C 0.051152 2 C 0.051252 3 C -0.172190 4 C -0.125492 5 C -0.125532 6 C -0.172149 7 C -0.412570 8 C -0.412681 9 H 0.155490 10 H 0.150226 11 H 0.150228 12 H 0.155483 13 H 0.165877 14 H 0.175713 15 S 1.340389 16 H 0.175694 17 H 0.165891 18 O -0.672875 19 O -0.643906 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051152 2 C 0.051252 3 C -0.016700 4 C 0.024734 5 C 0.024696 6 C -0.016666 7 C -0.070999 8 C -0.071077 15 S 1.340389 18 O -0.672875 19 O -0.643906 APT charges: 1 1 C -0.082129 2 C -0.081870 3 C -0.166519 4 C -0.161498 5 C -0.161630 6 C -0.166408 7 C -0.264515 8 C -0.264831 9 H 0.179006 10 H 0.190461 11 H 0.190465 12 H 0.179003 13 H 0.220273 14 H 0.123286 15 S 1.671539 16 H 0.123240 17 H 0.220288 18 O -0.955828 19 O -0.792395 Sum of APT charges = -0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.082129 2 C -0.081870 3 C 0.012487 4 C 0.028963 5 C 0.028835 6 C 0.012595 7 C 0.078997 8 C 0.078744 15 S 1.671539 18 O -0.955828 19 O -0.792395 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2222 Y= -0.0019 Z= -1.9530 Tot= 3.7679 N-N= 3.377128891541D+02 E-N=-6.035246361430D+02 KE=-3.434128219717D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179096 -0.911283 2 O -1.109519 -1.101020 3 O -1.091790 -0.871274 4 O -1.031675 -1.024894 5 O -0.997329 -1.002862 6 O -0.910144 -0.910249 7 O -0.858972 -0.859477 8 O -0.782179 -0.777059 9 O -0.736733 -0.735604 10 O -0.731250 -0.607864 11 O -0.640870 -0.624417 12 O -0.619890 -0.575841 13 O -0.601198 -0.606868 14 O -0.554957 -0.472075 15 O -0.552546 -0.403006 16 O -0.541595 -0.426806 17 O -0.537175 -0.519995 18 O -0.532717 -0.426758 19 O -0.521923 -0.533828 20 O -0.512253 -0.481292 21 O -0.481916 -0.442142 22 O -0.466790 -0.448289 23 O -0.443618 -0.438849 24 O -0.435140 -0.269253 25 O -0.431657 -0.268671 26 O -0.415216 -0.381819 27 O -0.398902 -0.404880 28 O -0.329450 -0.290711 29 O -0.329426 -0.353554 30 V -0.054840 -0.293512 31 V -0.015583 -0.176832 32 V 0.016251 -0.263526 33 V 0.027783 -0.230585 34 V 0.046743 -0.097460 35 V 0.082052 -0.238587 36 V 0.102043 -0.037334 37 V 0.130767 -0.214236 38 V 0.134065 -0.206934 39 V 0.148557 -0.229274 40 V 0.159655 -0.195998 41 V 0.169936 -0.217926 42 V 0.175799 -0.197582 43 V 0.183566 -0.207583 44 V 0.196615 -0.235346 45 V 0.197517 -0.222739 46 V 0.201913 -0.240599 47 V 0.204241 -0.244157 48 V 0.208171 -0.268416 49 V 0.213879 -0.230415 50 V 0.215101 -0.230320 51 V 0.215318 -0.232411 52 V 0.220597 -0.224937 53 V 0.289539 -0.077377 54 V 0.292945 -0.123734 55 V 0.301231 -0.085607 56 V 0.302118 -0.106763 57 V 0.337426 -0.036236 Total kinetic energy from orbitals=-3.434128219717D+01 Exact polarizability: 160.779 -0.002 107.372 19.757 0.000 61.763 Approx polarizability: 131.065 0.004 83.334 27.281 0.001 56.607 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 --- -486.6348 -1.6511 -1.5756 -0.0574 -0.0181 0.7700 Low frequencies --- 1.9029 73.6269 77.7246 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.2169008 77.6772595 29.4642809 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 -- -486.6348 73.6269 77.7246 Red. masses -- 5.9713 7.6313 6.2085 Frc consts -- 0.8332 0.0244 0.0221 IR Inten -- 10.2077 3.4697 1.5947 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 -0.04 -0.03 0.00 -0.11 0.03 -0.04 -0.06 2 6 -0.04 0.05 -0.04 -0.03 0.00 -0.11 -0.03 -0.04 0.06 3 6 0.02 0.01 0.03 -0.10 0.00 0.02 -0.11 -0.05 0.21 4 6 -0.01 0.02 0.01 -0.19 0.00 0.21 -0.07 -0.04 0.13 5 6 -0.01 -0.02 0.01 -0.19 0.00 0.21 0.06 -0.04 -0.13 6 6 0.02 -0.01 0.03 -0.10 0.00 0.02 0.11 -0.05 -0.21 7 6 0.23 -0.16 -0.24 -0.03 0.01 -0.15 0.05 -0.07 -0.05 8 6 0.23 0.16 -0.24 -0.03 -0.01 -0.15 -0.05 -0.07 0.05 9 1 0.02 0.02 0.02 -0.08 0.00 -0.01 -0.20 -0.05 0.39 10 1 0.01 -0.01 0.01 -0.26 0.00 0.35 -0.12 -0.04 0.24 11 1 0.01 0.01 0.01 -0.26 0.00 0.35 0.12 -0.04 -0.24 12 1 0.02 -0.02 0.02 -0.09 0.00 0.00 0.20 -0.05 -0.39 13 1 0.27 -0.20 -0.38 -0.05 0.01 -0.17 0.10 -0.08 -0.10 14 1 -0.16 -0.06 0.21 -0.01 -0.03 -0.16 0.04 -0.04 -0.05 15 16 -0.16 0.00 0.17 0.10 0.00 -0.04 0.00 0.03 0.00 16 1 -0.16 0.06 0.21 -0.01 0.03 -0.16 -0.04 -0.04 0.04 17 1 0.27 0.20 -0.38 -0.04 -0.01 -0.17 -0.10 -0.08 0.10 18 8 -0.04 0.00 -0.03 -0.03 0.00 0.25 0.00 -0.16 0.00 19 8 0.02 0.00 0.08 0.40 0.00 -0.12 0.00 0.42 0.00 4 5 6 A A A Frequencies -- 97.9690 149.9249 165.3640 Red. masses -- 6.5248 10.1521 4.0965 Frc consts -- 0.0369 0.1344 0.0660 IR Inten -- 4.4888 4.9902 16.5003 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.10 0.01 0.04 0.00 0.17 -0.03 0.02 0.05 2 6 0.05 0.10 -0.01 0.04 0.00 0.17 0.03 0.02 -0.05 3 6 0.15 0.01 -0.08 0.07 0.00 0.12 -0.03 0.00 0.11 4 6 0.08 -0.08 -0.06 0.18 0.00 -0.10 -0.04 -0.01 0.10 5 6 -0.08 -0.08 0.06 0.18 0.00 -0.10 0.04 -0.01 -0.10 6 6 -0.15 0.01 0.08 0.07 0.00 0.12 0.03 0.00 -0.11 7 6 -0.09 0.18 -0.04 0.08 0.00 0.04 -0.12 0.05 0.25 8 6 0.09 0.18 0.04 0.08 0.00 0.04 0.12 0.05 -0.25 9 1 0.28 0.01 -0.16 0.03 0.00 0.21 -0.08 0.00 0.23 10 1 0.16 -0.14 -0.13 0.25 0.00 -0.25 -0.10 -0.02 0.25 11 1 -0.16 -0.14 0.13 0.25 0.00 -0.25 0.10 -0.02 -0.25 12 1 -0.28 0.01 0.16 0.03 0.00 0.21 0.08 0.00 -0.23 13 1 -0.17 0.18 -0.07 0.06 0.00 0.03 -0.14 0.08 0.40 14 1 0.01 0.22 0.10 0.17 0.00 -0.03 0.11 -0.07 -0.19 15 16 0.00 -0.01 0.00 -0.21 0.00 -0.17 0.00 0.08 0.00 16 1 -0.01 0.22 -0.10 0.17 0.00 -0.03 -0.11 -0.07 0.19 17 1 0.17 0.18 0.07 0.06 0.00 0.03 0.14 0.08 -0.40 18 8 0.00 -0.45 0.00 -0.38 0.00 0.25 0.00 -0.11 0.00 19 8 0.00 0.12 0.00 0.17 0.00 -0.27 0.00 -0.15 0.00 7 8 9 A A A Frequencies -- 227.6261 241.4301 287.6750 Red. masses -- 5.2897 13.2167 3.8465 Frc consts -- 0.1615 0.4539 0.1875 IR Inten -- 5.2503 83.8172 24.9376 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.01 0.15 0.04 -0.11 -0.03 0.03 0.01 0.01 2 6 -0.13 0.01 0.15 -0.04 -0.11 0.03 0.03 -0.01 0.01 3 6 -0.14 0.01 0.18 -0.06 -0.04 -0.04 -0.04 0.01 0.11 4 6 0.01 0.00 -0.15 -0.01 0.02 -0.06 0.03 0.00 -0.05 5 6 0.01 0.00 -0.15 0.01 0.02 0.06 0.03 0.00 -0.05 6 6 -0.14 -0.01 0.18 0.06 -0.04 0.04 -0.04 -0.01 0.11 7 6 -0.04 -0.05 -0.03 0.15 -0.15 -0.19 0.01 0.13 -0.18 8 6 -0.04 0.05 -0.03 -0.15 -0.15 0.19 0.01 -0.13 -0.18 9 1 -0.24 0.00 0.38 -0.09 -0.04 -0.10 -0.12 0.01 0.26 10 1 0.09 0.00 -0.32 0.01 0.07 -0.15 0.06 0.00 -0.11 11 1 0.09 0.00 -0.32 -0.01 0.07 0.15 0.06 0.00 -0.11 12 1 -0.24 0.00 0.37 0.09 -0.04 0.10 -0.12 -0.01 0.26 13 1 -0.02 -0.07 -0.11 0.17 -0.17 -0.30 -0.11 0.11 -0.33 14 1 -0.02 0.01 -0.03 0.02 -0.05 -0.03 0.15 -0.28 -0.25 15 16 0.06 0.00 0.01 0.00 0.50 0.00 0.08 0.00 -0.02 16 1 -0.02 -0.01 -0.03 -0.02 -0.05 0.03 0.15 0.28 -0.25 17 1 -0.02 0.07 -0.11 -0.17 -0.17 0.30 -0.11 -0.11 -0.33 18 8 0.16 0.00 -0.19 0.00 -0.27 0.00 -0.01 0.00 0.17 19 8 0.20 0.00 -0.04 0.00 -0.28 0.00 -0.20 0.00 0.08 10 11 12 A A A Frequencies -- 366.2177 410.2183 442.5073 Red. masses -- 3.6328 2.5420 2.6364 Frc consts -- 0.2871 0.2520 0.3042 IR Inten -- 43.4848 0.5060 0.9950 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.04 0.03 0.14 -0.06 -0.01 0.10 0.08 2 6 0.05 0.00 0.04 -0.03 0.14 0.06 0.01 0.10 -0.08 3 6 0.06 0.02 -0.03 0.03 0.02 0.08 0.08 0.01 -0.10 4 6 0.03 0.00 0.03 0.06 -0.08 -0.09 -0.07 -0.07 0.14 5 6 0.03 0.00 0.03 -0.06 -0.08 0.09 0.07 -0.07 -0.14 6 6 0.06 -0.02 -0.03 -0.03 0.02 -0.08 -0.08 0.01 0.10 7 6 -0.07 0.22 -0.04 0.11 -0.04 0.07 0.11 -0.03 -0.02 8 6 -0.07 -0.22 -0.04 -0.11 -0.04 -0.07 -0.11 -0.03 0.02 9 1 0.10 0.02 -0.13 0.12 0.02 0.15 0.20 0.01 -0.14 10 1 0.03 0.00 0.04 0.19 -0.14 -0.29 -0.22 -0.10 0.49 11 1 0.03 0.00 0.04 -0.19 -0.14 0.29 0.22 -0.10 -0.49 12 1 0.10 -0.02 -0.13 -0.12 0.02 -0.15 -0.20 0.01 0.14 13 1 -0.27 0.21 -0.21 0.35 -0.06 0.18 0.21 -0.03 0.03 14 1 0.05 -0.46 -0.06 0.06 -0.26 -0.14 -0.10 -0.13 0.04 15 16 -0.11 0.00 0.09 0.00 0.00 0.00 0.00 0.01 0.00 16 1 0.05 0.46 -0.06 -0.06 -0.26 0.14 0.10 -0.13 -0.04 17 1 -0.27 -0.21 -0.21 -0.35 -0.06 -0.18 -0.21 -0.03 -0.03 18 8 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.14 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 449.2733 486.3372 558.3643 Red. masses -- 2.9831 4.8320 6.7788 Frc consts -- 0.3548 0.6734 1.2452 IR Inten -- 47.1065 0.3610 1.1514 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.01 0.23 -0.18 -0.02 -0.09 0.16 -0.02 0.05 2 6 -0.10 0.01 0.23 0.18 -0.02 0.09 0.16 0.02 0.05 3 6 0.05 0.03 -0.11 0.16 0.11 0.05 -0.05 0.35 -0.01 4 6 -0.04 0.00 0.03 0.14 0.13 0.10 -0.25 0.02 -0.12 5 6 -0.04 0.00 0.03 -0.14 0.13 -0.10 -0.25 -0.02 -0.12 6 6 0.05 -0.03 -0.11 -0.16 0.11 -0.05 -0.05 -0.35 -0.01 7 6 0.00 -0.03 -0.04 -0.12 -0.17 -0.06 0.14 0.05 0.08 8 6 0.00 0.03 -0.04 0.12 -0.17 0.06 0.14 -0.05 0.08 9 1 0.24 0.03 -0.49 0.08 0.10 -0.02 -0.06 0.33 0.03 10 1 0.01 -0.01 -0.06 0.17 -0.02 0.19 -0.14 -0.20 -0.05 11 1 0.01 0.01 -0.06 -0.17 -0.02 -0.19 -0.14 0.20 -0.05 12 1 0.24 -0.03 -0.49 -0.08 0.10 0.02 -0.06 -0.33 0.03 13 1 0.05 -0.09 -0.30 0.09 -0.19 0.00 0.12 0.06 0.10 14 1 0.02 -0.09 -0.01 0.28 -0.35 -0.03 0.15 -0.06 0.08 15 16 0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.02 0.09 -0.01 -0.28 -0.35 0.03 0.15 0.06 0.08 17 1 0.05 0.09 -0.30 -0.09 -0.19 0.00 0.12 -0.06 0.10 18 8 0.02 0.00 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 19 8 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 16 17 18 A A A Frequencies -- 708.2493 729.4185 741.3074 Red. masses -- 3.1353 1.1332 1.0747 Frc consts -- 0.9266 0.3552 0.3480 IR Inten -- 0.0285 3.3453 0.0047 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.03 0.26 0.00 0.00 0.01 0.01 0.00 -0.02 2 6 0.12 0.03 -0.26 0.00 0.00 0.01 -0.01 0.00 0.02 3 6 0.00 0.02 0.04 -0.02 -0.01 0.02 0.01 0.00 0.01 4 6 0.04 0.00 -0.06 -0.01 0.00 0.01 0.02 0.01 0.00 5 6 -0.04 0.00 0.06 -0.01 0.00 0.01 -0.02 0.01 0.00 6 6 0.00 0.02 -0.04 -0.02 0.01 0.02 -0.01 0.00 -0.01 7 6 0.02 -0.04 -0.03 0.02 -0.02 -0.05 0.02 -0.01 -0.04 8 6 -0.02 -0.04 0.03 0.02 0.02 -0.05 -0.02 -0.01 0.04 9 1 -0.20 0.01 0.53 0.09 0.00 -0.22 -0.02 0.00 0.06 10 1 0.06 -0.03 -0.07 0.09 0.00 -0.21 0.02 -0.01 0.01 11 1 -0.06 -0.03 0.07 0.09 0.00 -0.21 -0.02 -0.01 -0.01 12 1 0.20 0.01 -0.53 0.09 0.00 -0.22 0.02 0.00 -0.06 13 1 -0.02 -0.06 -0.17 -0.19 0.10 0.38 -0.22 0.13 0.45 14 1 -0.16 0.06 0.12 0.27 0.15 -0.31 -0.28 -0.17 0.34 15 16 0.00 0.00 0.00 -0.02 0.00 0.02 0.00 0.01 0.00 16 1 0.16 0.06 -0.12 0.27 -0.15 -0.32 0.28 -0.17 -0.34 17 1 0.02 -0.06 0.17 -0.19 -0.10 0.38 0.22 0.13 -0.45 18 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 813.0133 820.6282 859.5196 Red. masses -- 1.2593 5.6166 2.7380 Frc consts -- 0.4904 2.2285 1.1918 IR Inten -- 73.9786 2.3842 6.3437 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.11 -0.01 0.05 0.03 0.13 0.05 2 6 0.02 0.00 -0.05 -0.11 -0.01 -0.05 0.03 -0.13 0.05 3 6 -0.03 0.00 0.06 0.06 -0.22 0.03 -0.09 -0.14 -0.05 4 6 -0.02 0.00 0.05 0.27 0.16 0.13 -0.05 -0.03 -0.03 5 6 -0.02 0.00 0.05 -0.27 0.16 -0.13 -0.05 0.03 -0.03 6 6 -0.03 0.00 0.06 -0.06 -0.22 -0.03 -0.09 0.14 -0.05 7 6 0.00 0.03 0.02 0.14 0.05 0.08 0.10 0.10 0.03 8 6 0.00 -0.03 0.02 -0.14 0.05 -0.08 0.10 -0.10 0.03 9 1 0.12 0.00 -0.26 -0.06 -0.20 -0.09 -0.20 -0.14 -0.09 10 1 0.24 0.00 -0.49 0.29 0.05 0.14 -0.14 0.10 0.00 11 1 0.24 0.00 -0.49 -0.29 0.05 -0.14 -0.14 -0.10 0.00 12 1 0.12 0.00 -0.26 0.06 -0.20 0.09 -0.20 0.14 -0.09 13 1 0.13 -0.02 -0.11 0.06 0.03 -0.09 0.53 0.03 -0.04 14 1 -0.20 -0.04 0.20 -0.22 0.25 -0.07 0.13 0.14 -0.07 15 16 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 16 1 -0.20 0.04 0.20 0.22 0.25 0.07 0.13 -0.14 -0.07 17 1 0.13 0.02 -0.11 -0.06 0.03 0.09 0.53 -0.03 -0.04 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 19 8 -0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.02 22 23 24 A A A Frequencies -- 894.3093 944.5311 955.8845 Red. masses -- 1.4650 1.5137 1.6193 Frc consts -- 0.6903 0.7957 0.8718 IR Inten -- 1.1304 5.6592 7.1880 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.06 -0.02 0.01 0.01 -0.04 0.02 0.05 2 6 0.03 0.00 -0.06 -0.02 -0.01 0.01 0.04 0.02 -0.05 3 6 -0.03 0.03 0.10 0.02 0.06 0.05 -0.04 -0.09 0.00 4 6 -0.03 -0.01 0.06 0.04 0.02 -0.02 -0.02 0.02 0.03 5 6 0.03 -0.01 -0.06 0.04 -0.02 -0.02 0.02 0.02 -0.03 6 6 0.03 0.03 -0.10 0.02 -0.06 0.05 0.04 -0.09 0.00 7 6 0.01 -0.03 0.01 -0.05 0.07 -0.07 -0.04 0.07 -0.07 8 6 -0.01 -0.03 -0.01 -0.05 -0.07 -0.07 0.04 0.07 0.07 9 1 0.27 0.03 -0.48 0.13 0.06 -0.15 -0.05 -0.08 -0.12 10 1 0.16 -0.03 -0.31 -0.04 -0.04 0.22 0.02 0.14 -0.20 11 1 -0.16 -0.03 0.31 -0.04 0.04 0.22 -0.03 0.14 0.20 12 1 -0.27 0.03 0.48 0.13 -0.06 -0.15 0.05 -0.08 0.11 13 1 -0.11 -0.02 -0.06 0.31 0.05 0.20 0.33 0.06 0.21 14 1 -0.14 0.08 0.08 -0.30 0.39 0.01 0.30 -0.39 -0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.14 0.08 -0.08 -0.30 -0.39 0.01 -0.30 -0.39 0.01 17 1 0.11 -0.02 0.06 0.31 -0.05 0.20 -0.33 0.06 -0.21 18 8 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 956.6684 976.2084 985.6464 Red. masses -- 1.6688 2.9045 1.6946 Frc consts -- 0.8998 1.6308 0.9700 IR Inten -- 21.3109 194.9268 0.0188 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.03 0.02 0.05 -0.01 0.00 0.03 2 6 -0.01 0.00 0.01 -0.03 -0.02 0.05 0.01 0.00 -0.03 3 6 0.06 0.04 -0.08 0.04 0.00 -0.07 -0.05 -0.01 0.08 4 6 -0.02 0.01 0.07 -0.02 0.01 0.04 0.06 0.00 -0.13 5 6 -0.02 -0.01 0.07 -0.02 -0.01 0.04 -0.06 0.00 0.13 6 6 0.06 -0.04 -0.08 0.04 0.00 -0.07 0.05 -0.01 -0.08 7 6 -0.04 0.00 -0.02 0.03 0.05 -0.06 -0.01 0.01 -0.01 8 6 -0.04 0.00 -0.02 0.03 -0.05 -0.05 0.01 0.01 0.01 9 1 -0.17 0.03 0.43 -0.19 -0.01 0.30 0.15 -0.01 -0.33 10 1 0.19 -0.03 -0.32 0.08 0.01 -0.17 -0.26 0.03 0.51 11 1 0.19 0.03 -0.32 0.08 -0.01 -0.17 0.26 0.03 -0.51 12 1 -0.17 -0.03 0.43 -0.19 0.01 0.30 -0.15 -0.01 0.33 13 1 0.18 -0.05 -0.07 -0.02 0.15 0.39 0.06 0.00 0.02 14 1 0.04 0.21 -0.16 -0.25 0.06 0.17 0.02 -0.07 0.03 15 16 0.01 0.00 -0.01 -0.05 0.00 0.04 0.00 0.00 0.00 16 1 0.03 -0.22 -0.16 -0.25 -0.06 0.17 -0.02 -0.07 -0.03 17 1 0.18 0.05 -0.08 -0.02 -0.15 0.39 -0.06 0.00 -0.02 18 8 -0.07 0.00 -0.04 0.19 0.00 0.09 0.00 0.00 0.00 19 8 0.03 0.00 0.09 -0.07 0.00 -0.20 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1025.1391 1049.1234 1103.5141 Red. masses -- 1.7312 1.1966 1.8017 Frc consts -- 1.0719 0.7760 1.2927 IR Inten -- 38.3625 2.1915 3.3071 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.03 0.00 0.00 0.03 -0.01 0.04 -0.01 2 6 0.01 0.00 -0.03 0.00 0.00 -0.03 -0.01 -0.04 -0.01 3 6 0.01 0.03 0.02 0.00 0.01 0.01 -0.02 0.06 -0.01 4 6 0.01 0.00 0.00 0.01 0.00 0.00 0.08 0.15 0.03 5 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.08 -0.15 0.03 6 6 0.01 -0.03 0.02 0.00 0.01 -0.01 -0.02 -0.06 -0.01 7 6 -0.07 -0.02 0.04 0.06 -0.02 -0.06 0.00 -0.01 0.01 8 6 -0.07 0.02 0.04 -0.06 -0.02 0.06 0.00 0.01 0.01 9 1 0.09 0.03 -0.05 0.03 0.01 -0.01 -0.53 0.06 -0.27 10 1 0.02 -0.05 0.03 0.01 -0.03 0.02 -0.02 0.31 -0.01 11 1 0.02 0.05 0.03 -0.01 -0.03 -0.02 -0.02 -0.31 -0.01 12 1 0.09 -0.03 -0.05 -0.03 0.01 0.01 -0.53 -0.06 -0.27 13 1 0.25 -0.15 -0.36 -0.29 0.11 0.31 -0.04 -0.01 -0.03 14 1 0.30 0.19 -0.35 0.32 0.22 -0.38 0.05 -0.03 -0.02 15 16 -0.06 0.00 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 16 1 0.30 -0.19 -0.35 -0.32 0.22 0.38 0.05 0.03 -0.02 17 1 0.25 0.14 -0.35 0.29 0.11 -0.31 -0.04 0.01 -0.03 18 8 0.11 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.03 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1165.0148 1193.3602 1223.2021 Red. masses -- 1.3488 1.0583 17.7473 Frc consts -- 1.0786 0.8880 15.6451 IR Inten -- 11.2419 1.5614 220.8431 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 -0.03 0.02 -0.04 0.01 0.00 0.00 0.01 2 6 0.04 0.07 0.03 0.02 0.04 0.01 0.00 0.00 0.01 3 6 0.00 -0.07 0.00 -0.02 0.01 -0.01 0.00 0.01 0.00 4 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 5 6 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.00 -0.07 0.00 -0.02 -0.01 -0.01 0.00 -0.01 0.00 7 6 -0.01 -0.05 0.01 -0.01 0.00 0.00 -0.02 -0.01 -0.01 8 6 0.01 -0.05 -0.01 -0.01 0.00 0.00 -0.02 0.01 -0.01 9 1 0.30 -0.05 0.15 0.26 0.02 0.13 0.00 0.01 0.02 10 1 -0.24 0.51 -0.11 -0.26 0.57 -0.13 -0.01 0.02 0.01 11 1 0.24 0.51 0.11 -0.26 -0.57 -0.13 -0.01 -0.02 0.01 12 1 -0.30 -0.06 -0.15 0.26 -0.02 0.13 0.00 -0.01 0.02 13 1 -0.17 -0.03 -0.06 0.03 0.00 0.00 0.05 -0.02 -0.02 14 1 -0.03 0.05 0.01 -0.01 0.04 -0.01 0.13 0.13 -0.19 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.32 0.00 0.38 16 1 0.03 0.05 -0.01 -0.01 -0.04 -0.01 0.13 -0.13 -0.19 17 1 0.17 -0.03 0.06 0.03 0.00 0.00 0.05 0.02 -0.02 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.00 -0.20 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.00 -0.54 34 35 36 A A A Frequencies -- 1268.8132 1304.7029 1314.1200 Red. masses -- 1.3218 1.1456 1.1768 Frc consts -- 1.2537 1.1490 1.1974 IR Inten -- 0.0139 13.4123 56.0291 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.08 -0.03 0.02 0.05 0.00 0.06 -0.01 0.03 2 6 0.05 0.08 0.03 -0.02 0.05 0.00 0.06 0.01 0.03 3 6 0.01 -0.03 0.00 -0.04 -0.03 -0.02 0.01 -0.02 0.00 4 6 0.00 -0.03 0.00 0.00 0.02 0.00 -0.01 -0.05 -0.01 5 6 0.00 -0.03 0.00 0.00 0.02 0.00 -0.01 0.05 -0.01 6 6 -0.01 -0.03 0.00 0.04 -0.03 0.02 0.01 0.02 0.00 7 6 0.00 -0.03 0.01 0.01 0.00 0.01 0.02 0.01 0.00 8 6 0.00 -0.03 -0.01 -0.01 0.00 -0.01 0.02 -0.01 0.00 9 1 -0.61 -0.04 -0.29 0.00 -0.02 0.00 -0.18 -0.02 -0.09 10 1 -0.05 0.07 -0.02 0.10 -0.20 0.05 -0.05 0.03 -0.02 11 1 0.05 0.07 0.02 -0.10 -0.20 -0.05 -0.05 -0.03 -0.02 12 1 0.61 -0.04 0.29 0.00 -0.02 0.00 -0.18 0.02 -0.09 13 1 -0.07 -0.01 0.00 -0.43 -0.01 -0.28 -0.38 -0.01 -0.26 14 1 -0.05 0.12 0.00 0.15 -0.39 0.02 -0.19 0.45 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 1 0.05 0.12 0.00 -0.15 -0.39 -0.02 -0.19 -0.45 0.00 17 1 0.07 -0.01 0.00 0.43 -0.01 0.28 -0.38 0.01 -0.26 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1354.7711 1381.9429 1449.3213 Red. masses -- 2.0053 1.9510 6.6481 Frc consts -- 2.1685 2.1952 8.2276 IR Inten -- 0.1101 1.9050 28.9090 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.08 -0.04 -0.05 0.07 -0.02 -0.17 0.36 -0.08 2 6 0.06 0.08 0.04 -0.05 -0.07 -0.02 -0.17 -0.36 -0.08 3 6 -0.10 -0.08 -0.05 -0.06 0.00 -0.03 0.19 0.11 0.10 4 6 -0.04 0.07 -0.02 0.02 0.15 0.01 -0.03 -0.17 -0.02 5 6 0.04 0.07 0.02 0.02 -0.15 0.01 -0.03 0.17 -0.02 6 6 0.10 -0.08 0.05 -0.06 0.00 -0.03 0.19 -0.11 0.10 7 6 -0.06 -0.06 -0.01 0.07 0.04 0.03 0.04 -0.02 0.02 8 6 0.06 -0.06 0.01 0.07 -0.04 0.03 0.04 0.02 0.02 9 1 0.19 -0.05 0.09 0.47 0.02 0.23 0.02 0.04 0.00 10 1 0.20 -0.45 0.10 0.13 -0.14 0.06 -0.22 0.31 -0.11 11 1 -0.20 -0.45 -0.10 0.13 0.14 0.06 -0.22 -0.31 -0.11 12 1 -0.19 -0.05 -0.09 0.47 -0.02 0.23 0.02 -0.04 0.00 13 1 0.17 -0.04 0.14 -0.26 0.04 -0.17 -0.26 0.03 -0.10 14 1 -0.10 0.31 0.02 -0.01 0.21 -0.01 0.02 -0.07 0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.10 0.31 -0.02 -0.01 -0.21 -0.01 0.02 0.07 0.02 17 1 -0.17 -0.04 -0.14 -0.26 -0.04 -0.17 -0.26 -0.03 -0.10 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1532.4074 1640.6188 1652.0070 Red. masses -- 7.0151 9.5787 9.8628 Frc consts -- 9.7059 15.1905 15.8590 IR Inten -- 73.3570 3.5658 2.3326 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.26 0.09 0.43 0.17 0.16 -0.14 -0.06 -0.05 2 6 0.28 -0.26 0.09 -0.43 0.17 -0.16 -0.14 0.06 -0.05 3 6 -0.16 0.05 -0.07 0.00 0.05 -0.01 -0.29 0.21 -0.14 4 6 0.08 -0.02 0.04 0.08 -0.05 0.04 0.28 -0.32 0.14 5 6 0.08 0.02 0.04 -0.08 -0.05 -0.04 0.28 0.32 0.14 6 6 -0.16 -0.05 -0.07 0.00 0.05 0.01 -0.29 -0.21 -0.14 7 6 -0.17 -0.19 -0.11 -0.31 -0.19 -0.11 0.13 0.07 0.05 8 6 -0.17 0.19 -0.11 0.31 -0.19 0.11 0.13 -0.07 0.05 9 1 0.24 0.04 0.09 -0.09 0.03 -0.03 -0.04 0.18 -0.01 10 1 0.10 -0.08 0.04 0.00 0.12 0.01 0.19 -0.04 0.10 11 1 0.10 0.08 0.04 0.00 0.12 -0.01 0.19 0.04 0.10 12 1 0.24 -0.04 0.09 0.09 0.03 0.03 -0.04 -0.18 -0.01 13 1 -0.09 -0.12 0.06 0.06 -0.17 0.06 -0.01 0.06 -0.03 14 1 -0.24 -0.21 0.14 0.18 0.11 0.07 0.08 0.04 0.04 15 16 -0.02 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.00 16 1 -0.24 0.21 0.14 -0.18 0.11 -0.07 0.08 -0.04 0.04 17 1 -0.09 0.12 0.06 -0.06 -0.17 -0.06 -0.01 -0.06 -0.03 18 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1729.2791 2698.7289 2702.1295 Red. masses -- 9.5877 1.0940 1.0953 Frc consts -- 16.8926 4.6943 4.7117 IR Inten -- 0.4876 17.2374 90.0491 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.10 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.37 -0.16 0.18 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.33 0.22 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 0.22 0.16 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.37 -0.16 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 -0.02 -0.01 0.03 -0.04 0.04 -0.03 0.04 -0.04 8 6 0.01 -0.02 0.01 -0.03 -0.04 -0.04 -0.03 -0.04 -0.04 9 1 -0.08 -0.17 -0.03 0.00 -0.03 0.00 0.00 -0.02 0.00 10 1 -0.03 -0.27 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 11 1 0.03 -0.27 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 12 1 0.08 -0.17 0.03 0.00 -0.03 0.00 0.00 0.02 0.00 13 1 0.01 -0.02 0.00 0.07 0.36 -0.07 -0.07 -0.38 0.07 14 1 0.01 0.00 -0.02 0.39 0.15 0.42 0.38 0.14 0.41 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.01 0.00 0.02 -0.39 0.15 -0.42 0.38 -0.14 0.42 17 1 -0.01 -0.02 0.00 -0.07 0.36 0.07 -0.07 0.38 0.07 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2744.0360 2748.4201 2753.7115 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7450 4.7575 4.7877 IR Inten -- 43.4747 53.1562 58.9692 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 4 6 0.03 0.02 0.02 0.03 0.01 0.01 -0.03 -0.02 -0.01 5 6 -0.03 0.02 -0.02 0.03 -0.01 0.01 0.03 -0.02 0.01 6 6 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 9 1 -0.01 0.46 0.00 -0.01 0.57 0.00 -0.01 0.51 0.00 10 1 -0.42 -0.24 -0.21 -0.33 -0.19 -0.16 0.36 0.20 0.17 11 1 0.42 -0.24 0.21 -0.33 0.19 -0.16 -0.36 0.20 -0.17 12 1 0.01 0.46 0.00 -0.01 -0.57 0.00 0.01 0.51 0.00 13 1 0.00 0.01 0.00 0.00 0.03 -0.01 -0.02 -0.16 0.04 14 1 0.02 0.01 0.02 0.03 0.01 0.03 0.08 0.04 0.09 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.02 0.01 -0.02 0.03 -0.01 0.03 -0.08 0.04 -0.09 17 1 0.00 0.01 0.00 0.00 -0.03 -0.01 0.02 -0.16 -0.04 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2761.0168 2761.6566 2770.5892 Red. masses -- 1.0554 1.0757 1.0577 Frc consts -- 4.7403 4.8336 4.7838 IR Inten -- 421.0783 249.3705 21.1446 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 4 6 -0.01 -0.01 0.00 -0.04 -0.02 -0.02 0.01 0.01 0.01 5 6 0.01 -0.01 0.00 -0.04 0.02 -0.02 0.01 -0.01 0.01 6 6 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 7 6 -0.02 -0.03 -0.01 -0.01 -0.01 -0.01 -0.02 -0.03 -0.01 8 6 0.02 -0.03 0.01 -0.01 0.01 -0.01 -0.02 0.03 -0.01 9 1 0.00 0.15 0.00 -0.01 0.36 0.00 0.00 -0.20 0.00 10 1 0.10 0.06 0.05 0.43 0.25 0.21 -0.16 -0.09 -0.08 11 1 -0.10 0.06 -0.05 0.43 -0.25 0.21 -0.16 0.09 -0.08 12 1 0.00 0.15 0.00 -0.01 -0.36 0.00 0.00 0.20 0.00 13 1 0.07 0.56 -0.12 0.03 0.23 -0.05 0.06 0.52 -0.12 14 1 -0.23 -0.11 -0.26 0.11 0.05 0.12 0.23 0.11 0.26 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.23 -0.11 0.26 0.11 -0.05 0.12 0.23 -0.11 0.26 17 1 -0.07 0.56 0.12 0.03 -0.23 -0.05 0.06 -0.52 -0.12 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 900.008882574.009352756.76533 X 0.99977 0.00000 0.02126 Y 0.00000 1.00000 -0.00004 Z -0.02126 0.00004 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): 2.00525 0.70114 0.65466 1 imaginary frequencies ignored. Zero-point vibrational energy 345405.4 (Joules/Mol) 82.55387 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.93 111.83 140.96 215.71 237.92 (Kelvin) 327.50 347.36 413.90 526.90 590.21 636.67 646.40 699.73 803.36 1019.01 1049.47 1066.57 1169.74 1180.70 1236.66 1286.71 1358.97 1375.30 1376.43 1404.54 1418.12 1474.94 1509.45 1587.71 1676.19 1716.98 1759.91 1825.54 1877.17 1890.72 1949.21 1988.31 2085.25 2204.79 2360.48 2376.87 2488.04 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= 0.141998 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= 0.099061 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 3.948 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 1.362 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 0.188651D-43 -43.724341 -100.679017 Total V=0 0.613748D+17 16.787990 38.655775 Vib (Bot) 0.243596D-57 -57.613330 -132.659595 Vib (Bot) 1 0.279978D+01 0.447123 1.029539 Vib (Bot) 2 0.265058D+01 0.423341 0.974778 Vib (Bot) 3 0.209564D+01 0.321316 0.739858 Vib (Bot) 4 0.135250D+01 0.131137 0.301954 Vib (Bot) 5 0.122050D+01 0.086538 0.199262 Vib (Bot) 6 0.866166D+00 -0.062399 -0.143678 Vib (Bot) 7 0.811633D+00 -0.090640 -0.208707 Vib (Bot) 8 0.665595D+00 -0.176790 -0.407074 Vib (Bot) 9 0.498413D+00 -0.302411 -0.696327 Vib (Bot) 10 0.431217D+00 -0.365304 -0.841143 Vib (Bot) 11 0.389882D+00 -0.409067 -0.941911 Vib (Bot) 12 0.381924D+00 -0.418023 -0.962533 Vib (Bot) 13 0.342016D+00 -0.465954 -1.072898 Vib (Bot) 14 0.278796D+00 -0.554713 -1.277274 Vib (V=0) 0.792503D+03 2.899001 6.675196 Vib (V=0) 1 0.334407D+01 0.524276 1.207189 Vib (V=0) 2 0.319733D+01 0.504787 1.162315 Vib (V=0) 3 0.265446D+01 0.423976 0.976241 Vib (V=0) 4 0.194196D+01 0.288241 0.663699 Vib (V=0) 5 0.181895D+01 0.259820 0.598258 Vib (V=0) 6 0.150012D+01 0.176127 0.405547 Vib (V=0) 7 0.145328D+01 0.162350 0.373825 Vib (V=0) 8 0.133248D+01 0.124659 0.287039 Vib (V=0) 9 0.120599D+01 0.081342 0.187297 Vib (V=0) 10 0.116026D+01 0.064557 0.148648 Vib (V=0) 11 0.113404D+01 0.054629 0.125787 Vib (V=0) 12 0.112918D+01 0.052763 0.121491 Vib (V=0) 13 0.110578D+01 0.043671 0.100555 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 0.904638D+06 5.956475 13.715290 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006409 -0.000002593 -0.000003831 2 6 0.000002301 0.000001978 -0.000002753 3 6 0.000001098 -0.000000696 0.000000158 4 6 -0.000000749 0.000001529 -0.000000412 5 6 -0.000001058 -0.000001815 -0.000000632 6 6 0.000001250 0.000000214 0.000002547 7 6 0.000009450 0.000000746 -0.000001012 8 6 0.000003361 -0.000000102 0.000001214 9 1 0.000000041 0.000000160 -0.000000097 10 1 -0.000000008 0.000000052 0.000000317 11 1 0.000000124 -0.000000016 -0.000000133 12 1 0.000000135 -0.000000053 -0.000000500 13 1 -0.000000239 0.000000373 0.000001243 14 1 -0.000000072 -0.000000721 0.000001961 15 16 -0.000007586 0.000008598 0.000000939 16 1 -0.000001634 -0.000000258 0.000000606 17 1 0.000001876 0.000001707 -0.000000915 18 8 -0.000004608 -0.000005348 -0.000002284 19 8 0.000002728 -0.000003753 0.000003585 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009450 RMS 0.000002776 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006190 RMS 0.000001623 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 --- -0.04101 0.00609 0.00668 0.00731 0.00844 Eigenvalues --- 0.00852 0.01085 0.01490 0.01655 0.01704 Eigenvalues --- 0.01806 0.01999 0.02112 0.02234 0.02322 Eigenvalues --- 0.02566 0.02862 0.03017 0.03282 0.03590 Eigenvalues --- 0.03694 0.04569 0.06616 0.07903 0.10307 Eigenvalues --- 0.10515 0.10922 0.11043 0.11049 0.11630 Eigenvalues --- 0.14792 0.14917 0.15918 0.22737 0.23391 Eigenvalues --- 0.25951 0.26188 0.26916 0.27074 0.27523 Eigenvalues --- 0.27988 0.30574 0.35678 0.38931 0.42780 Eigenvalues --- 0.49749 0.52279 0.55778 0.59524 0.63731 Eigenvalues --- 0.70387 Eigenvectors required to have negative eigenvalues: R14 R17 D11 D19 D14 1 -0.52915 -0.52907 0.29145 -0.29145 0.24290 D22 R19 R20 A29 R5 1 -0.24288 -0.11454 -0.11453 0.10809 0.09882 Angle between quadratic step and forces= 57.84 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012189 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75871 0.00000 0.00000 -0.00001 -0.00001 2.75870 R2 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R3 2.59702 -0.00001 0.00000 0.00001 0.00001 2.59703 R4 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R5 2.59702 0.00000 0.00000 0.00000 0.00000 2.59703 R6 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73629 0.00000 0.00000 0.00000 0.00000 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R14 4.47508 0.00000 0.00000 -0.00024 -0.00024 4.47484 R15 2.05203 0.00000 0.00000 0.00001 0.00001 2.05203 R16 2.05204 0.00000 0.00000 -0.00001 -0.00001 2.05203 R17 4.47471 0.00001 0.00000 0.00013 0.00013 4.47484 R18 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R19 4.68535 0.00000 0.00000 -0.00009 -0.00009 4.68526 R20 4.68533 0.00000 0.00000 -0.00006 -0.00006 4.68526 R21 2.69420 0.00000 0.00000 0.00001 0.00001 2.69421 R22 2.69084 0.00000 0.00000 0.00001 0.00001 2.69085 A1 2.05910 0.00000 0.00000 0.00000 0.00000 2.05910 A2 2.09114 0.00000 0.00000 0.00001 0.00001 2.09115 A3 2.11852 0.00000 0.00000 -0.00001 -0.00001 2.11851 A4 2.05909 0.00000 0.00000 0.00000 0.00000 2.05910 A5 2.09115 0.00000 0.00000 0.00000 0.00000 2.09115 A6 2.11852 0.00000 0.00000 0.00000 0.00000 2.11851 A7 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A8 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A9 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A10 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A11 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A14 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A16 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A17 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A18 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A19 2.11522 0.00000 0.00000 -0.00001 -0.00001 2.11521 A20 1.59432 0.00000 0.00000 0.00008 0.00008 1.59440 A21 2.16689 0.00000 0.00000 0.00000 0.00000 2.16689 A22 1.97798 0.00000 0.00000 -0.00009 -0.00009 1.97789 A23 1.95093 0.00000 0.00000 -0.00001 -0.00001 1.95092 A24 2.16689 0.00000 0.00000 0.00000 0.00000 2.16689 A25 1.59437 0.00000 0.00000 0.00003 0.00003 1.59440 A26 2.11523 0.00000 0.00000 -0.00002 -0.00002 2.11521 A27 1.95091 0.00000 0.00000 0.00001 0.00001 1.95092 A28 1.97779 0.00000 0.00000 0.00009 0.00009 1.97789 A29 1.27898 0.00000 0.00000 0.00002 0.00002 1.27900 A30 1.18657 0.00000 0.00000 0.00005 0.00005 1.18662 A31 1.86953 0.00000 0.00000 -0.00012 -0.00012 1.86940 A32 1.98253 0.00000 0.00000 -0.00011 -0.00011 1.98242 A33 1.18659 0.00000 0.00000 0.00003 0.00003 1.18662 A34 1.86919 0.00000 0.00000 0.00021 0.00021 1.86940 A35 1.98239 0.00000 0.00000 0.00003 0.00003 1.98242 A36 0.91238 0.00000 0.00000 0.00005 0.00005 0.91243 A37 1.47350 0.00000 0.00000 0.00016 0.00016 1.47366 A38 2.43122 0.00000 0.00000 0.00003 0.00003 2.43125 A39 1.47374 0.00000 0.00000 -0.00009 -0.00009 1.47366 A40 2.43136 0.00000 0.00000 -0.00010 -0.00010 2.43125 A41 2.24420 0.00000 0.00000 -0.00001 -0.00001 2.24419 D1 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D2 -2.96252 0.00000 0.00000 0.00008 0.00008 -2.96244 D3 2.96241 0.00000 0.00000 0.00003 0.00003 2.96244 D4 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D5 -0.02530 0.00000 0.00000 -0.00004 -0.00004 -0.02534 D6 3.13343 0.00000 0.00000 -0.00002 -0.00002 3.13341 D7 -2.98481 0.00000 0.00000 -0.00002 -0.00002 -2.98483 D8 0.17392 0.00000 0.00000 0.00000 0.00000 0.17392 D9 -2.86162 0.00000 0.00000 0.00004 0.00004 -2.86157 D10 -0.79320 0.00000 0.00000 -0.00002 -0.00002 -0.79322 D11 0.64277 0.00000 0.00000 0.00013 0.00013 0.64290 D12 0.09461 0.00000 0.00000 0.00002 0.00002 0.09463 D13 2.16302 0.00000 0.00000 -0.00004 -0.00004 2.16298 D14 -2.68419 0.00000 0.00000 0.00011 0.00011 -2.68408 D15 0.02539 0.00000 0.00000 -0.00004 -0.00004 0.02534 D16 -3.13337 0.00000 0.00000 -0.00004 -0.00004 -3.13341 D17 2.98490 0.00000 0.00000 -0.00007 -0.00007 2.98483 D18 -0.17385 0.00000 0.00000 -0.00006 -0.00006 -0.17392 D19 -0.64287 0.00000 0.00000 -0.00003 -0.00003 -0.64290 D20 0.79336 0.00000 0.00000 -0.00014 -0.00014 0.79322 D21 2.86158 0.00000 0.00000 -0.00001 -0.00001 2.86157 D22 2.68409 0.00000 0.00000 -0.00001 -0.00001 2.68408 D23 -2.16286 0.00000 0.00000 -0.00011 -0.00011 -2.16298 D24 -0.09464 0.00000 0.00000 0.00001 0.00001 -0.09463 D25 -0.02601 0.00000 0.00000 0.00001 0.00001 -0.02600 D26 3.12067 0.00000 0.00000 0.00001 0.00001 3.12068 D27 3.13348 0.00000 0.00000 0.00001 0.00001 3.13348 D28 -0.00303 0.00000 0.00000 0.00001 0.00001 -0.00302 D29 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D30 -3.13670 0.00000 0.00000 0.00001 0.00001 -3.13670 D31 3.13669 0.00000 0.00000 0.00001 0.00001 3.13670 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.02600 0.00000 0.00000 0.00000 0.00000 0.02600 D34 -3.13347 0.00000 0.00000 -0.00001 -0.00001 -3.13348 D35 -3.12069 0.00000 0.00000 0.00001 0.00001 -3.12068 D36 0.00303 0.00000 0.00000 -0.00001 -0.00001 0.00302 D37 0.87978 0.00000 0.00000 -0.00005 -0.00005 0.87973 D38 1.34685 0.00000 0.00000 -0.00005 -0.00005 1.34680 D39 2.68130 0.00000 0.00000 0.00021 0.00021 2.68151 D40 -1.02165 0.00000 0.00000 -0.00011 -0.00011 -1.02176 D41 3.06239 0.00000 0.00000 -0.00006 -0.00006 3.06233 D42 -2.75373 0.00000 0.00000 -0.00006 -0.00006 -2.75379 D43 -1.41928 0.00000 0.00000 0.00021 0.00021 -1.41907 D44 1.16096 0.00000 0.00000 -0.00011 -0.00011 1.16084 D45 -0.87980 0.00000 0.00000 0.00007 0.00007 -0.87973 D46 -1.34685 0.00000 0.00000 0.00006 0.00006 -1.34680 D47 -2.68176 0.00000 0.00000 0.00025 0.00025 -2.68151 D48 1.02181 0.00000 0.00000 -0.00005 -0.00005 1.02176 D49 -3.06238 0.00000 0.00000 0.00005 0.00005 -3.06233 D50 2.75376 0.00000 0.00000 0.00003 0.00003 2.75379 D51 1.41885 0.00000 0.00000 0.00022 0.00022 1.41907 D52 -1.16077 0.00000 0.00000 -0.00008 -0.00008 -1.16084 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000775 0.001800 YES RMS Displacement 0.000122 0.001200 YES Predicted change in Energy=-3.554546D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 1.084 -DE/DX = 0.0 ! ! R14 R(7,15) 2.3681 -DE/DX = 0.0 ! ! R15 R(7,16) 1.0859 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0859 -DE/DX = 0.0 ! ! R17 R(8,15) 2.3679 -DE/DX = 0.0 ! ! R18 R(8,17) 1.084 -DE/DX = 0.0 ! ! R19 R(14,15) 2.4794 -DE/DX = 0.0 ! ! R20 R(15,16) 2.4794 -DE/DX = 0.0 ! ! R21 R(15,18) 1.4257 -DE/DX = 0.0 ! ! R22 R(15,19) 1.4239 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9777 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8135 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3823 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9774 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8141 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3821 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4121 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1427 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4377 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5944 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6234 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7816 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5942 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7816 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6235 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4121 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1428 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4377 -DE/DX = 0.0 ! ! A19 A(1,7,13) 121.1933 -DE/DX = 0.0 ! ! A20 A(1,7,15) 91.3481 -DE/DX = 0.0 ! ! A21 A(1,7,16) 124.1539 -DE/DX = 0.0 ! ! A22 A(13,7,15) 113.3299 -DE/DX = 0.0 ! ! A23 A(13,7,16) 111.7798 -DE/DX = 0.0 ! ! A24 A(2,8,14) 124.1537 -DE/DX = 0.0 ! ! A25 A(2,8,15) 91.3509 -DE/DX = 0.0 ! ! A26 A(2,8,17) 121.1936 -DE/DX = 0.0 ! ! A27 A(14,8,17) 111.7787 -DE/DX = 0.0 ! ! A28 A(15,8,17) 113.3192 -DE/DX = 0.0 ! ! A29 A(7,15,8) 73.28 -DE/DX = 0.0 ! ! A30 A(7,15,14) 67.9854 -DE/DX = 0.0 ! ! A31 A(7,15,18) 107.116 -DE/DX = 0.0 ! ! A32 A(7,15,19) 113.5906 -DE/DX = 0.0 ! ! A33 A(8,15,16) 67.9864 -DE/DX = 0.0 ! ! A34 A(8,15,18) 107.0967 -DE/DX = 0.0 ! ! A35 A(8,15,19) 113.5824 -DE/DX = 0.0 ! ! A36 A(14,15,16) 52.2753 -DE/DX = 0.0 ! ! A37 A(14,15,18) 84.4254 -DE/DX = 0.0 ! ! A38 A(14,15,19) 139.2988 -DE/DX = 0.0 ! ! A39 A(16,15,18) 84.4392 -DE/DX = 0.0 ! ! A40 A(16,15,19) 139.3065 -DE/DX = 0.0 ! ! A41 A(18,15,19) 128.583 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0032 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.7401 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.7335 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0034 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4499 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.5322 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -171.0172 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 9.9649 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) -163.9585 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -45.4471 -DE/DX = 0.0 ! ! D11 D(2,1,7,16) 36.8283 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) 5.4205 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 123.9319 -DE/DX = 0.0 ! ! D14 D(6,1,7,16) -153.7927 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 1.4545 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.5286 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 171.0221 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -9.9611 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -36.8339 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 45.4562 -DE/DX = 0.0 ! ! D21 D(1,2,8,17) 163.9565 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 153.787 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -123.923 -DE/DX = 0.0 ! ! D24 D(3,2,8,17) -5.4226 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -1.4903 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 178.8011 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 179.5351 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.1736 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.0007 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -179.7198 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.7189 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) -0.0002 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.4895 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.5348 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -178.8023 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.1734 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) 50.4079 -DE/DX = 0.0 ! ! D38 D(1,7,15,14) 77.1687 -DE/DX = 0.0 ! ! D39 D(1,7,15,18) 153.6274 -DE/DX = 0.0 ! ! D40 D(1,7,15,19) -58.536 -DE/DX = 0.0 ! ! D41 D(13,7,15,8) 175.4619 -DE/DX = 0.0 ! ! D42 D(13,7,15,14) -157.7772 -DE/DX = 0.0 ! ! D43 D(13,7,15,18) -81.3185 -DE/DX = 0.0 ! ! D44 D(13,7,15,19) 66.518 -DE/DX = 0.0 ! ! D45 D(2,8,15,7) -50.4089 -DE/DX = 0.0 ! ! D46 D(2,8,15,16) -77.1691 -DE/DX = 0.0 ! ! D47 D(2,8,15,18) -153.6536 -DE/DX = 0.0 ! ! D48 D(2,8,15,19) 58.5454 -DE/DX = 0.0 ! ! D49 D(17,8,15,7) -175.4612 -DE/DX = 0.0 ! ! D50 D(17,8,15,16) 157.7786 -DE/DX = 0.0 ! ! D51 D(17,8,15,18) 81.294 -DE/DX = 0.0 ! ! 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EDISON Job cpu time: 0 days 0 hours 0 minutes 41.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 30 16:04:29 2017.