Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8020. 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 25-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_3\Di els_Alder\TS_exo\aoz15_ex_3_exo_TS_PM6_level.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integral= grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.71891 -1.13172 -0.46577 C -1.5773 -1.55522 0.12475 C -0.59301 -0.61293 0.65725 C -0.88303 0.8137 0.51993 C -2.11844 1.20237 -0.15373 C -2.99838 0.2826 -0.61354 H 0.86344 -2.11145 1.15408 H -3.45928 -1.83522 -0.84679 H -1.35824 -2.61578 0.24167 C 0.6084 -1.06026 1.1337 C 0.04346 1.75761 0.87022 H -2.30712 2.27111 -0.26154 H -3.92714 0.56929 -1.10154 H 0.86431 1.57721 1.55463 O 1.471 1.19471 -0.52755 O 3.24971 -0.67462 -0.19706 S 1.98757 -0.15702 -0.61045 H 1.24074 -0.47991 1.79556 H -0.06037 2.7996 0.59121 Add virtual bond connecting atoms O15 and C11 Dist= 3.92D+00. Add virtual bond connecting atoms O15 and H14 Dist= 4.16D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3533 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4492 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.463 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0892 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4623 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3677 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4598 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3682 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3534 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0876 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0819 calculate D2E/DX2 analytically ! ! R14 R(10,18) 1.0838 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0839 calculate D2E/DX2 analytically ! ! R16 R(11,15) 2.0757 calculate D2E/DX2 analytically ! ! R17 R(11,19) 1.0837 calculate D2E/DX2 analytically ! ! R18 R(14,15) 2.2022 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4494 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4254 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.836 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5689 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.5951 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6574 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.4131 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.92 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.4366 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4744 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.7387 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.0948 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.9783 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4986 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.7396 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.932 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3255 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.2126 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.8833 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.9041 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 122.1028 calculate D2E/DX2 analytically ! ! A20 A(3,10,18) 123.374 calculate D2E/DX2 analytically ! ! A21 A(7,10,18) 111.7915 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 124.0331 calculate D2E/DX2 analytically ! ! A23 A(4,11,15) 96.0971 calculate D2E/DX2 analytically ! ! A24 A(4,11,19) 122.177 calculate D2E/DX2 analytically ! ! A25 A(14,11,19) 113.2769 calculate D2E/DX2 analytically ! ! A26 A(15,11,19) 98.817 calculate D2E/DX2 analytically ! ! A27 A(11,15,17) 122.4476 calculate D2E/DX2 analytically ! ! A28 A(14,15,17) 108.3148 calculate D2E/DX2 analytically ! ! A29 A(15,17,16) 129.6153 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.0861 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.9338 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -178.9386 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.091 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.3354 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.591 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.6884 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.3852 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.4251 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -173.7466 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.3221 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 7.3564 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.9181 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -173.4439 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 172.3134 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -0.2124 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -1.3171 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,18) -161.042 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -174.3461 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,18) 25.929 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 1.6867 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -178.9333 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 174.2499 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) -6.3701 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -21.7431 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,15) 62.5935 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,19) 167.0314 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 165.9102 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,15) -109.7532 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,19) -5.3154 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.0788 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 178.9978 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.5683 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.355 calculate D2E/DX2 analytically ! ! D35 D(4,11,15,17) -55.6336 calculate D2E/DX2 analytically ! ! D36 D(19,11,15,17) -179.5884 calculate D2E/DX2 analytically ! ! D37 D(11,15,17,16) -105.1631 calculate D2E/DX2 analytically ! ! D38 D(14,15,17,16) -76.7541 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.718911 -1.131716 -0.465768 2 6 0 -1.577299 -1.555215 0.124747 3 6 0 -0.593007 -0.612933 0.657246 4 6 0 -0.883028 0.813699 0.519925 5 6 0 -2.118436 1.202367 -0.153730 6 6 0 -2.998377 0.282598 -0.613540 7 1 0 0.863435 -2.111454 1.154079 8 1 0 -3.459278 -1.835220 -0.846786 9 1 0 -1.358237 -2.615775 0.241671 10 6 0 0.608400 -1.060262 1.133696 11 6 0 0.043464 1.757605 0.870217 12 1 0 -2.307124 2.271113 -0.261541 13 1 0 -3.927139 0.569293 -1.101537 14 1 0 0.864313 1.577209 1.554630 15 8 0 1.470997 1.194706 -0.527548 16 8 0 3.249710 -0.674624 -0.197062 17 16 0 1.987573 -0.157023 -0.610448 18 1 0 1.240737 -0.479911 1.795563 19 1 0 -0.060372 2.799599 0.591212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353269 0.000000 3 C 2.459627 1.462970 0.000000 4 C 2.850736 2.499986 1.462275 0.000000 5 C 2.430202 2.823940 2.505979 1.459831 0.000000 6 C 1.449214 2.437640 2.864032 2.457949 1.353402 7 H 4.051789 2.706679 2.147937 3.465372 4.645786 8 H 1.090062 2.136381 3.460001 3.939763 3.391920 9 H 2.134089 1.089241 2.183954 3.473405 3.913113 10 C 3.692477 2.457689 1.367657 2.472408 3.769959 11 C 4.214706 3.762629 2.463717 1.368229 2.455722 12 H 3.433733 3.914416 3.478518 2.182383 1.090617 13 H 2.181158 3.396918 3.950622 3.457670 2.137879 14 H 4.925422 4.221151 2.779533 2.169507 3.457715 15 O 4.792847 4.156881 2.988546 2.604573 3.608854 16 O 5.992126 4.917216 3.937019 4.450696 5.687000 17 S 4.808529 3.899201 2.911064 3.234253 4.349235 18 H 4.606222 3.448077 2.162424 2.794827 4.232475 19 H 4.862126 4.634982 3.454480 2.150731 2.709560 6 7 8 9 10 6 C 0.000000 7 H 4.875403 0.000000 8 H 2.179905 4.771332 0.000000 9 H 3.438315 2.454110 2.491662 0.000000 10 C 4.226695 1.081879 4.590084 2.661389 0.000000 11 C 3.691880 3.965167 5.303366 4.635330 2.885992 12 H 2.134462 5.591361 4.304874 5.003527 4.641662 13 H 1.087628 5.934965 2.462818 4.306753 5.312516 14 H 4.614906 3.710347 6.008736 4.923891 2.683082 15 O 4.562306 3.758683 5.795686 4.807913 2.930646 16 O 6.334692 3.095864 6.839565 5.019336 2.982642 17 S 5.005295 2.863048 5.704418 4.238633 2.399999 18 H 4.935107 1.793263 5.559587 3.705558 1.083847 19 H 4.051987 5.028785 5.924690 5.579687 3.954753 11 12 13 14 15 11 C 0.000000 12 H 2.658915 0.000000 13 H 4.589726 2.495242 0.000000 14 H 1.083862 3.719945 5.570380 0.000000 15 O 2.075681 3.937462 5.464474 2.202235 0.000000 16 O 4.163512 6.289668 7.339793 3.718776 2.601430 17 S 3.104469 4.945908 5.979341 2.992797 1.449446 18 H 2.701149 4.938332 6.016723 2.105110 2.873013 19 H 1.083687 2.460565 4.774050 1.810374 2.484431 16 17 18 19 16 O 0.000000 17 S 1.425408 0.000000 18 H 2.836272 2.539864 0.000000 19 H 4.862946 3.792055 3.728073 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.718911 -1.131716 -0.465768 2 6 0 -1.577299 -1.555215 0.124747 3 6 0 -0.593007 -0.612933 0.657246 4 6 0 -0.883028 0.813699 0.519925 5 6 0 -2.118436 1.202367 -0.153730 6 6 0 -2.998377 0.282598 -0.613540 7 1 0 0.863435 -2.111454 1.154079 8 1 0 -3.459278 -1.835220 -0.846786 9 1 0 -1.358237 -2.615775 0.241671 10 6 0 0.608400 -1.060262 1.133696 11 6 0 0.043464 1.757605 0.870217 12 1 0 -2.307124 2.271113 -0.261541 13 1 0 -3.927139 0.569293 -1.101537 14 1 0 0.864313 1.577209 1.554630 15 8 0 1.470997 1.194706 -0.527548 16 8 0 3.249710 -0.674624 -0.197062 17 16 0 1.987573 -0.157023 -0.610448 18 1 0 1.240737 -0.479911 1.795563 19 1 0 -0.060372 2.799599 0.591212 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9878372 0.6898520 0.5921464 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.137996995333 -2.138633461139 -0.880173982936 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -2.980662940250 -2.938930521117 0.235737644425 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.120620681233 -1.158275542908 1.242014920460 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.668681028462 1.537668212336 0.982515838166 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -4.003263833844 2.272144215828 -0.290507619883 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -5.666111282500 0.534032648226 -1.159422593045 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 1.631655915897 -3.990069751079 2.180893224240 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -6.537087821518 -3.468063398351 -1.600193654636 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -2.566695691352 -4.943098455644 0.456691982786 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 1.149709549376 -2.003604773094 2.142374936474 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 0.082135059977 3.321392102363 1.644471784707 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -4.359832541665 4.291781450276 -0.494240883995 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -7.421217122100 1.075807626919 -2.081603276715 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 1.633314877108 2.980493115482 2.937824916494 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O15 Shell 15 SP 6 bf 39 - 42 2.779781508952 2.257667236384 -0.996921263426 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O16 Shell 16 SP 6 bf 43 - 46 6.141062058602 -1.274854410320 -0.372393232673 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom S17 Shell 17 SPD 6 bf 47 - 55 3.755968755783 -0.296730348919 -1.153579559842 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom H18 Shell 18 S 6 bf 56 - 56 2.344653268715 -0.906900284719 3.393122302868 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -0.114086604434 5.290475388327 1.117228745001 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.0432783753 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372175944233E-02 A.U. after 22 cycles NFock= 21 Conv=0.75D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.75D-03 Max=7.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=9.04D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.01D-04 Max=4.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.29D-05 Max=6.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.72D-05 Max=2.52D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.32D-06 Max=9.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.17D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.08D-07 Max=5.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.34D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=2.89D-08 Max=2.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.99D-09 Max=4.18D-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 -- -1.17151 -1.10102 -1.08447 -1.01765 -0.99157 Alpha occ. eigenvalues -- -0.90493 -0.84719 -0.77446 -0.74733 -0.71695 Alpha occ. eigenvalues -- -0.63588 -0.61272 -0.59316 -0.56151 -0.54524 Alpha occ. eigenvalues -- -0.54116 -0.53051 -0.51950 -0.51196 -0.49635 Alpha occ. eigenvalues -- -0.48188 -0.45661 -0.44474 -0.43492 -0.42922 Alpha occ. eigenvalues -- -0.40086 -0.38048 -0.34448 -0.31300 Alpha virt. eigenvalues -- -0.03662 -0.01449 0.02185 0.03154 0.04065 Alpha virt. eigenvalues -- 0.08961 0.10146 0.13946 0.14110 0.15667 Alpha virt. eigenvalues -- 0.16640 0.18136 0.18748 0.19133 0.20464 Alpha virt. eigenvalues -- 0.20710 0.21112 0.21260 0.21361 0.22099 Alpha virt. eigenvalues -- 0.22215 0.22365 0.23530 0.28054 0.28995 Alpha virt. eigenvalues -- 0.29542 0.30142 0.33228 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17151 -1.10102 -1.08447 -1.01765 -0.99157 1 1 C 1S 0.00659 0.27051 -0.19612 0.37624 -0.15071 2 1PX 0.00454 0.07776 -0.04678 0.01653 -0.09424 3 1PY 0.00188 0.05904 -0.03969 0.06224 0.10167 4 1PZ 0.00199 0.03978 -0.02461 0.00874 -0.04841 5 2 C 1S 0.01749 0.29424 -0.18679 0.15314 -0.36899 6 1PX 0.00916 -0.00633 0.02366 -0.16175 -0.04499 7 1PY 0.00754 0.10558 -0.05906 0.01649 -0.01272 8 1PZ 0.00301 -0.00425 0.01066 -0.08214 -0.02216 9 3 C 1S 0.06033 0.36987 -0.15689 -0.27312 -0.31858 10 1PX 0.02734 -0.03512 0.05118 -0.15270 -0.04279 11 1PY 0.00709 0.04355 -0.00095 -0.06929 0.19168 12 1PZ -0.00131 -0.03208 0.02116 -0.06672 -0.00732 13 4 C 1S 0.04177 0.37033 -0.14420 -0.29470 0.27987 14 1PX 0.01941 -0.00822 0.05140 -0.17143 -0.04747 15 1PY -0.01053 -0.05426 0.03395 -0.02708 0.20596 16 1PZ 0.00191 -0.02162 0.01786 -0.07603 -0.03555 17 5 C 1S 0.01022 0.29430 -0.18061 0.12895 0.39097 18 1PX 0.00630 0.03380 0.00244 -0.14019 0.02564 19 1PY -0.00417 -0.09531 0.06376 -0.09038 0.00517 20 1PZ 0.00231 0.01689 -0.00113 -0.07161 0.01360 21 6 C 1S 0.00551 0.26511 -0.19108 0.35804 0.19291 22 1PX 0.00398 0.09352 -0.05733 0.03767 0.05282 23 1PY -0.00070 -0.01861 0.01625 -0.05990 0.13262 24 1PZ 0.00174 0.04864 -0.03061 0.02024 0.02766 25 7 H 1S 0.03020 0.05261 -0.02633 -0.10175 -0.13818 26 8 H 1S 0.00113 0.07786 -0.06023 0.14514 -0.06154 27 9 H 1S 0.00672 0.08997 -0.05763 0.03992 -0.16987 28 10 C 1S 0.08301 0.17354 -0.05618 -0.30323 -0.30788 29 1PX 0.01414 -0.08867 0.03228 0.07266 0.10369 30 1PY 0.02558 0.04613 0.00115 -0.06568 0.01352 31 1PZ -0.02476 -0.03607 0.01062 0.02085 0.04198 32 11 C 1S 0.03518 0.20010 -0.02662 -0.35117 0.29973 33 1PX 0.00732 -0.05183 0.04375 0.04815 -0.08997 34 1PY -0.02219 -0.07902 0.01188 0.08887 -0.01703 35 1PZ -0.00396 -0.02937 -0.00195 0.00591 -0.03813 36 12 H 1S 0.00286 0.09183 -0.05487 0.02833 0.18036 37 13 H 1S 0.00085 0.07523 -0.05784 0.13610 0.07759 38 14 H 1S 0.02845 0.07938 0.00461 -0.15511 0.09083 39 15 O 1S 0.40639 0.24731 0.56527 0.13539 0.03001 40 1PX 0.10558 -0.01183 0.05039 0.06303 -0.01835 41 1PY -0.21610 -0.06895 -0.16828 -0.04703 0.01494 42 1PZ 0.00974 0.01308 -0.01430 -0.04746 0.01607 43 16 O 1S 0.47743 -0.29741 -0.46792 -0.03064 0.04684 44 1PX -0.23367 0.08724 0.12766 0.00952 -0.00331 45 1PY 0.12370 -0.03014 -0.02665 0.01136 0.00923 46 1PZ -0.06405 0.03611 0.04543 -0.00932 -0.00822 47 17 S 1S 0.62483 -0.02388 0.04256 0.03319 -0.00799 48 1PX 0.15554 -0.18550 -0.26530 0.00995 0.03599 49 1PY 0.12127 0.13875 0.31230 0.08283 0.01624 50 1PZ 0.11610 -0.01226 -0.04846 -0.04352 -0.01345 51 1D 0 -0.05670 0.00188 -0.01066 -0.01057 -0.00289 52 1D+1 0.02736 -0.01845 -0.02469 0.00288 0.00419 53 1D-1 -0.00909 0.00914 0.01520 0.00057 0.00192 54 1D+2 0.00301 -0.03289 -0.06873 -0.01654 0.00313 55 1D-2 -0.07790 0.00559 -0.00641 -0.00960 -0.00584 56 18 H 1S 0.05117 0.06348 -0.01534 -0.13779 -0.09428 57 19 H 1S 0.00805 0.06686 -0.00936 -0.12285 0.14099 6 7 8 9 10 O O O O O Eigenvalues -- -0.90493 -0.84719 -0.77446 -0.74733 -0.71695 1 1 C 1S 0.30780 0.26583 0.10655 0.13564 -0.19766 2 1PX 0.08455 -0.18294 -0.14417 -0.00022 0.05197 3 1PY -0.16180 0.08893 0.17004 -0.11341 0.13055 4 1PZ 0.04422 -0.09710 -0.07366 -0.00237 0.02551 5 2 C 1S 0.26923 -0.21035 -0.29543 -0.03987 0.13054 6 1PX -0.17728 -0.11877 -0.02504 -0.15370 0.19992 7 1PY -0.03224 -0.05059 0.20122 -0.04806 0.03613 8 1PZ -0.08974 -0.06648 -0.00948 -0.08714 0.10082 9 3 C 1S -0.15374 -0.16560 0.19958 -0.15853 0.13699 10 1PX -0.14868 0.23682 -0.02174 0.05196 -0.10743 11 1PY 0.04427 -0.03181 0.31856 0.08414 -0.11425 12 1PZ -0.06342 0.10895 -0.00031 0.00158 -0.07498 13 4 C 1S 0.10692 -0.20134 0.22936 0.12660 -0.16336 14 1PX 0.14398 0.18376 0.09880 -0.08288 0.12838 15 1PY 0.13451 0.11039 -0.28207 0.08643 -0.06109 16 1PZ 0.06463 0.08627 0.06143 -0.03523 0.07237 17 5 C 1S -0.29624 -0.17435 -0.28072 0.08091 -0.11189 18 1PX 0.14357 -0.15660 0.06905 0.14243 -0.20095 19 1PY 0.04947 -0.02280 -0.18799 0.05957 -0.06447 20 1PZ 0.07292 -0.08683 0.04000 0.07825 -0.10742 21 6 C 1S -0.25526 0.30964 0.09509 -0.15794 0.19609 22 1PX -0.03607 -0.12804 -0.06198 0.05310 -0.07742 23 1PY -0.20813 -0.13703 -0.22864 -0.06036 0.10910 24 1PZ -0.01929 -0.06864 -0.03084 0.02834 -0.04213 25 7 H 1S -0.14464 0.15711 -0.17792 0.06762 -0.15140 26 8 H 1S 0.15516 0.17815 0.05695 0.10590 -0.16981 27 9 H 1S 0.11222 -0.08168 -0.25464 -0.01421 0.06892 28 10 C 1S -0.32769 0.32552 -0.16826 0.09892 -0.24237 29 1PX 0.03962 0.09199 -0.07608 0.15697 -0.12553 30 1PY -0.00036 0.01067 0.15627 0.00500 0.02845 31 1PZ 0.01265 0.05338 -0.03301 0.01790 -0.11421 32 11 C 1S 0.37680 0.26274 -0.15525 -0.10216 0.21649 33 1PX -0.01696 0.09962 -0.03413 -0.13745 0.12034 34 1PY -0.00032 0.03957 -0.18403 -0.05598 0.09530 35 1PZ -0.00165 0.05473 0.00258 -0.01633 0.09966 36 12 H 1S -0.12258 -0.06856 -0.24829 0.05224 -0.06224 37 13 H 1S -0.12283 0.19909 0.04763 -0.11586 0.15916 38 14 H 1S 0.16006 0.18928 -0.07634 -0.10657 0.17672 39 15 O 1S 0.04812 -0.03919 -0.04624 -0.42563 -0.28402 40 1PX -0.03265 -0.04669 0.01134 0.08906 0.04917 41 1PY 0.03534 0.02037 -0.04134 -0.25359 -0.14948 42 1PZ 0.03303 0.06706 -0.02216 -0.04484 0.01618 43 16 O 1S 0.06384 -0.03799 -0.00177 -0.42466 -0.28025 44 1PX 0.00664 -0.01453 0.00067 -0.19938 -0.14899 45 1PY 0.00761 -0.01189 0.00795 0.06144 0.07023 46 1PZ -0.00859 0.02421 -0.01204 -0.04858 -0.07193 47 17 S 1S -0.03536 0.01015 0.01863 0.42711 0.29860 48 1PX 0.04011 -0.04105 0.00167 -0.07152 -0.00479 49 1PY 0.01588 -0.04452 0.01444 -0.03523 -0.00562 50 1PZ -0.01580 0.06362 -0.02106 -0.00416 -0.04107 51 1D 0 -0.00297 0.01066 -0.00328 0.00849 0.00043 52 1D+1 0.00436 -0.00618 0.00057 -0.00598 -0.00157 53 1D-1 0.00372 0.00215 0.00026 -0.00297 0.00593 54 1D+2 0.00533 0.00519 0.00127 -0.00775 0.00321 55 1D-2 -0.00573 0.00819 -0.00376 0.00827 0.00253 56 18 H 1S -0.12872 0.21066 -0.07555 0.10635 -0.18072 57 19 H 1S 0.17269 0.12850 -0.17685 -0.07345 0.13564 11 12 13 14 15 O O O O O Eigenvalues -- -0.63588 -0.61272 -0.59316 -0.56151 -0.54524 1 1 C 1S -0.03361 -0.03157 -0.18272 -0.00320 -0.02585 2 1PX 0.27672 0.11982 0.10909 0.02079 -0.13187 3 1PY 0.18564 -0.27915 0.12680 -0.00843 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0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D 0 0.07447 52 1D+1 0.00000 0.05102 53 1D-1 0.00000 0.00000 0.04835 54 1D+2 0.00000 0.00000 0.00000 0.09685 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.20876 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.82381 57 19 H 1S 0.00000 0.85206 Gross orbital populations: 1 1 1 C 1S 1.10822 2 1PX 0.99976 3 1PY 1.00195 4 1PZ 0.94949 5 2 C 1S 1.11347 6 1PX 1.01295 7 1PY 1.07710 8 1PZ 1.05213 9 3 C 1S 1.08856 10 1PX 0.90687 11 1PY 0.93026 12 1PZ 0.87727 13 4 C 1S 1.08699 14 1PX 0.99465 15 1PY 0.97693 16 1PZ 1.07767 17 5 C 1S 1.11007 18 1PX 0.96201 19 1PY 1.05549 20 1PZ 0.94563 21 6 C 1S 1.10553 22 1PX 1.06580 23 1PY 0.98715 24 1PZ 1.06040 25 7 H 1S 0.82458 26 8 H 1S 0.85879 27 9 H 1S 0.84016 28 10 C 1S 1.12763 29 1PX 1.08276 30 1PY 1.17108 31 1PZ 1.15224 32 11 C 1S 1.13635 33 1PX 0.96937 34 1PY 1.07009 35 1PZ 0.92523 36 12 H 1S 0.85670 37 13 H 1S 0.84613 38 14 H 1S 0.85234 39 15 O 1S 1.88351 40 1PX 1.61786 41 1PY 1.50565 42 1PZ 1.62373 43 16 O 1S 1.87429 44 1PX 1.50230 45 1PY 1.61565 46 1PZ 1.63202 47 17 S 1S 1.88431 48 1PX 0.80572 49 1PY 0.82719 50 1PZ 0.81269 51 1D 0 0.07447 52 1D+1 0.05102 53 1D-1 0.04835 54 1D+2 0.09685 55 1D-2 0.20876 56 18 H 1S 0.82381 57 19 H 1S 0.85206 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.059424 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.255650 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.802949 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.136234 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.073196 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.218880 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.824580 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858793 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.840164 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.533696 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.101041 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856697 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846130 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852345 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.630741 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.624251 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.809356 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823809 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.852064 Mulliken charges: 1 1 C -0.059424 2 C -0.255650 3 C 0.197051 4 C -0.136234 5 C -0.073196 6 C -0.218880 7 H 0.175420 8 H 0.141207 9 H 0.159836 10 C -0.533696 11 C -0.101041 12 H 0.143303 13 H 0.153870 14 H 0.147655 15 O -0.630741 16 O -0.624251 17 S 1.190644 18 H 0.176191 19 H 0.147936 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.081784 2 C -0.095814 3 C 0.197051 4 C -0.136234 5 C 0.070107 6 C -0.065009 10 C -0.182086 11 C 0.194550 15 O -0.630741 16 O -0.624251 17 S 1.190644 APT charges: 1 1 C -0.059424 2 C -0.255650 3 C 0.197051 4 C -0.136234 5 C -0.073196 6 C -0.218880 7 H 0.175420 8 H 0.141207 9 H 0.159836 10 C -0.533696 11 C -0.101041 12 H 0.143303 13 H 0.153870 14 H 0.147655 15 O -0.630741 16 O -0.624251 17 S 1.190644 18 H 0.176191 19 H 0.147936 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.081784 2 C -0.095814 3 C 0.197051 4 C -0.136234 5 C 0.070107 6 C -0.065009 10 C -0.182086 11 C 0.194550 15 O -0.630741 16 O -0.624251 17 S 1.190644 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.5776 Y= 0.6033 Z= -0.4842 Tot= 2.6912 N-N= 3.370432783753D+02 E-N=-6.026032042227D+02 KE=-3.430826919009D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.171510 -0.902672 2 O -1.101022 -1.060066 3 O -1.084471 -0.914147 4 O -1.017653 -1.015944 5 O -0.991571 -1.003661 6 O -0.904930 -0.909162 7 O -0.847191 -0.859488 8 O -0.774456 -0.776875 9 O -0.747331 -0.653429 10 O -0.716948 -0.685243 11 O -0.635884 -0.621011 12 O -0.612717 -0.579089 13 O -0.593163 -0.609853 14 O -0.561509 -0.448533 15 O -0.545235 -0.407120 16 O -0.541160 -0.429688 17 O -0.530508 -0.525464 18 O -0.519503 -0.433474 19 O -0.511955 -0.530880 20 O -0.496355 -0.473107 21 O -0.481880 -0.446414 22 O -0.456614 -0.440894 23 O -0.444737 -0.332971 24 O -0.434916 -0.426104 25 O -0.429224 -0.290141 26 O -0.400861 -0.388413 27 O -0.380483 -0.367049 28 O -0.344481 -0.282615 29 O -0.312998 -0.340628 30 V -0.036616 -0.291075 31 V -0.014485 -0.169119 32 V 0.021849 -0.141726 33 V 0.031536 -0.253333 34 V 0.040654 -0.208922 35 V 0.089613 -0.203785 36 V 0.101457 -0.068429 37 V 0.139459 -0.214948 38 V 0.141100 -0.211201 39 V 0.156668 -0.225944 40 V 0.166397 -0.197504 41 V 0.181356 -0.214967 42 V 0.187481 -0.208089 43 V 0.191327 -0.215687 44 V 0.204636 -0.216455 45 V 0.207101 -0.238459 46 V 0.211122 -0.242412 47 V 0.212605 -0.257457 48 V 0.213606 -0.237729 49 V 0.220991 -0.222648 50 V 0.222152 -0.212262 51 V 0.223646 -0.223576 52 V 0.235297 -0.255238 53 V 0.280537 -0.061926 54 V 0.289948 -0.119709 55 V 0.295424 -0.095233 56 V 0.301425 -0.102329 57 V 0.332275 -0.036367 Total kinetic energy from orbitals=-3.430826919009D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 124.142 -15.287 106.460 20.307 -1.656 37.739 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 0.000022462 -0.000028004 0.000009801 2 6 -0.000013519 0.000008815 -0.000001701 3 6 0.000035689 -0.000032655 -0.000002163 4 6 -0.000001012 0.000059447 0.000010141 5 6 -0.000022495 -0.000030044 -0.000001060 6 6 0.000013364 0.000040905 0.000001785 7 1 0.000008897 0.000005467 0.000020118 8 1 -0.000002116 0.000006966 -0.000006343 9 1 0.000003895 0.000004519 0.000003454 10 6 -0.000028020 0.000026845 -0.000069103 11 6 -0.001896596 0.000700494 0.001809229 12 1 0.000004067 0.000002652 0.000002638 13 1 -0.000004574 -0.000008490 0.000005142 14 1 0.000005391 0.000003241 0.000003724 15 8 0.001872401 -0.000708091 -0.001835266 16 8 -0.000037779 0.000014592 -0.000009743 17 16 0.000034056 -0.000072355 0.000034728 18 1 0.000008275 -0.000000520 0.000009141 19 1 -0.000002384 0.000006215 0.000015476 ------------------------------------------------------------------- Cartesian Forces: Max 0.001896596 RMS 0.000508944 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002337128 RMS 0.000271585 Search for a saddle point. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03830 0.00522 0.00670 0.00855 0.01077 Eigenvalues --- 0.01488 0.01732 0.01918 0.02255 0.02281 Eigenvalues --- 0.02376 0.02632 0.02811 0.03046 0.03246 Eigenvalues --- 0.03426 0.05979 0.07378 0.07957 0.08796 Eigenvalues --- 0.09435 0.10343 0.10711 0.10943 0.11153 Eigenvalues --- 0.11202 0.13455 0.14780 0.14935 0.16346 Eigenvalues --- 0.18312 0.21413 0.25271 0.26236 0.26415 Eigenvalues --- 0.26606 0.27227 0.27449 0.27680 0.28041 Eigenvalues --- 0.30740 0.40022 0.40702 0.43313 0.44801 Eigenvalues --- 0.49153 0.60484 0.64326 0.68078 0.70964 Eigenvalues --- 0.84549 Eigenvectors required to have negative eigenvalues: R16 D20 D25 D18 D28 1 -0.69148 0.32330 -0.29398 0.26012 -0.24275 R18 R19 A29 D35 R7 1 -0.16657 0.14809 -0.14504 -0.11252 0.10995 RFO step: Lambda0=8.899061177D-05 Lambda=-9.68251586D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01842129 RMS(Int)= 0.00022632 Iteration 2 RMS(Cart)= 0.00033354 RMS(Int)= 0.00006379 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00006379 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55731 -0.00001 0.00000 0.00186 0.00186 2.55917 R2 2.73862 0.00002 0.00000 -0.00231 -0.00231 2.73631 R3 2.05992 0.00000 0.00000 0.00020 0.00020 2.06012 R4 2.76461 -0.00001 0.00000 -0.00352 -0.00352 2.76109 R5 2.05837 0.00000 0.00000 0.00002 0.00002 2.05838 R6 2.76330 -0.00001 0.00000 -0.00564 -0.00564 2.75766 R7 2.58450 -0.00003 0.00000 0.00788 0.00788 2.59237 R8 2.75868 -0.00001 0.00000 -0.00218 -0.00218 2.75650 R9 2.58558 -0.00005 0.00000 0.00451 0.00451 2.59009 R10 2.55756 -0.00002 0.00000 0.00148 0.00147 2.55903 R11 2.06097 0.00000 0.00000 0.00004 0.00004 2.06101 R12 2.05532 0.00000 0.00000 0.00007 0.00007 2.05539 R13 2.04446 0.00000 0.00000 0.00127 0.00127 2.04573 R14 2.04817 0.00001 0.00000 0.00230 0.00230 2.05047 R15 2.04820 -0.00013 0.00000 0.00012 0.00012 2.04832 R16 3.92247 0.00234 0.00000 0.00126 0.00126 3.92373 R17 2.04787 0.00000 0.00000 0.00021 0.00021 2.04808 R18 4.16162 0.00042 0.00000 0.00854 0.00854 4.17016 R19 2.73906 0.00005 0.00000 0.00873 0.00873 2.74779 R20 2.69363 -0.00004 0.00000 0.00473 0.00473 2.69836 A1 2.10899 0.00000 0.00000 -0.00019 -0.00019 2.10880 A2 2.12178 0.00001 0.00000 -0.00070 -0.00070 2.12108 A3 2.05242 -0.00001 0.00000 0.00089 0.00089 2.05331 A4 2.12332 -0.00001 0.00000 -0.00087 -0.00087 2.12245 A5 2.11906 0.00001 0.00000 -0.00058 -0.00058 2.11848 A6 2.04064 0.00000 0.00000 0.00144 0.00144 2.04208 A7 2.04965 0.00001 0.00000 0.00133 0.00132 2.05098 A8 2.10268 0.00003 0.00000 0.00042 0.00041 2.10309 A9 2.12474 -0.00004 0.00000 -0.00237 -0.00237 2.12237 A10 2.06114 0.00001 0.00000 0.00117 0.00117 2.06232 A11 2.11147 -0.00008 0.00000 -0.00153 -0.00153 2.10994 A12 2.10310 0.00007 0.00000 -0.00005 -0.00005 2.10304 A13 2.12476 -0.00001 0.00000 -0.00091 -0.00091 2.12384 A14 2.04085 0.00000 0.00000 0.00120 0.00119 2.04204 A15 2.11753 0.00001 0.00000 -0.00029 -0.00029 2.11724 A16 2.09811 0.00000 0.00000 -0.00054 -0.00055 2.09756 A17 2.05745 -0.00001 0.00000 0.00100 0.00100 2.05845 A18 2.12763 0.00001 0.00000 -0.00045 -0.00045 2.12717 A19 2.13110 0.00002 0.00000 -0.00447 -0.00480 2.12630 A20 2.15328 0.00000 0.00000 -0.00635 -0.00668 2.14660 A21 1.95113 -0.00002 0.00000 -0.00288 -0.00323 1.94790 A22 2.16479 0.00005 0.00000 -0.00041 -0.00041 2.16437 A23 1.67721 0.00038 0.00000 -0.00421 -0.00421 1.67300 A24 2.13239 -0.00001 0.00000 -0.00129 -0.00129 2.13110 A25 1.97705 0.00000 0.00000 0.00118 0.00118 1.97823 A26 1.72468 0.00009 0.00000 0.00468 0.00468 1.72936 A27 2.13711 -0.00011 0.00000 -0.00920 -0.00921 2.12791 A28 1.89045 0.00001 0.00000 -0.01497 -0.01496 1.87548 A29 2.26221 0.00000 0.00000 -0.01566 -0.01566 2.24656 D1 0.01896 0.00000 0.00000 0.00132 0.00132 0.02027 D2 3.14044 0.00001 0.00000 0.00088 0.00088 3.14132 D3 -3.12307 0.00000 0.00000 0.00087 0.00087 -3.12220 D4 -0.00159 0.00000 0.00000 0.00043 0.00043 -0.00115 D5 -0.00585 0.00000 0.00000 0.00116 0.00116 -0.00469 D6 3.13445 0.00000 0.00000 0.00048 0.00048 3.13493 D7 3.13615 0.00000 0.00000 0.00159 0.00159 3.13775 D8 -0.00672 0.00000 0.00000 0.00091 0.00091 -0.00581 D9 -0.00742 0.00000 0.00000 -0.00311 -0.00311 -0.01053 D10 -3.03245 0.00002 0.00000 0.00292 0.00293 -3.02952 D11 -3.12976 0.00000 0.00000 -0.00267 -0.00268 -3.13244 D12 0.12839 0.00001 0.00000 0.00336 0.00336 0.13176 D13 -0.01602 -0.00001 0.00000 0.00248 0.00248 -0.01354 D14 -3.02717 0.00000 0.00000 0.00604 0.00604 -3.02113 D15 3.00744 -0.00002 0.00000 -0.00343 -0.00342 3.00401 D16 -0.00371 -0.00001 0.00000 0.00013 0.00013 -0.00358 D17 -0.02299 -0.00001 0.00000 -0.01022 -0.01017 -0.03316 D18 -2.81071 0.00000 0.00000 0.03958 0.03953 -2.77118 D19 -3.04291 -0.00001 0.00000 -0.00419 -0.00414 -3.04705 D20 0.45255 0.00001 0.00000 0.04562 0.04556 0.49811 D21 0.02944 0.00001 0.00000 -0.00017 -0.00017 0.02927 D22 -3.12298 0.00001 0.00000 -0.00054 -0.00054 -3.12351 D23 3.04123 -0.00001 0.00000 -0.00382 -0.00382 3.03741 D24 -0.11118 -0.00001 0.00000 -0.00419 -0.00419 -0.11537 D25 -0.37949 0.00033 0.00000 -0.01661 -0.01661 -0.39609 D26 1.09246 -0.00040 0.00000 -0.01476 -0.01476 1.07770 D27 2.91525 -0.00003 0.00000 -0.01228 -0.01228 2.90297 D28 2.89568 0.00034 0.00000 -0.01306 -0.01306 2.88262 D29 -1.91556 -0.00040 0.00000 -0.01121 -0.01121 -1.92677 D30 -0.09277 -0.00003 0.00000 -0.00873 -0.00873 -0.10150 D31 -0.01883 0.00000 0.00000 -0.00168 -0.00168 -0.02051 D32 3.12410 -0.00001 0.00000 -0.00097 -0.00098 3.12313 D33 3.13406 0.00000 0.00000 -0.00131 -0.00131 3.13275 D34 -0.00620 0.00000 0.00000 -0.00060 -0.00060 -0.00680 D35 -0.97099 0.00006 0.00000 -0.01840 -0.01841 -0.98940 D36 -3.13441 -0.00005 0.00000 -0.01706 -0.01706 3.13172 D37 -1.83544 0.00007 0.00000 0.01477 0.01476 -1.82069 D38 -1.33961 -0.00007 0.00000 0.00731 0.00732 -1.33229 Item Value Threshold Converged? Maximum Force 0.002337 0.000450 NO RMS Force 0.000272 0.000300 YES Maximum Displacement 0.100516 0.001800 NO RMS Displacement 0.018385 0.001200 NO Predicted change in Energy=-4.033703D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.720964 -1.129469 -0.464509 2 6 0 -1.572828 -1.551822 0.116363 3 6 0 -0.590786 -0.608673 0.646364 4 6 0 -0.884491 0.814789 0.515871 5 6 0 -2.124233 1.204008 -0.146912 6 6 0 -3.005957 0.283348 -0.603809 7 1 0 0.874881 -2.105256 1.128282 8 1 0 -3.461022 -1.834559 -0.843491 9 1 0 -1.349393 -2.612253 0.226037 10 6 0 0.621142 -1.053007 1.110802 11 6 0 0.046767 1.759842 0.859710 12 1 0 -2.316441 2.272658 -0.249557 13 1 0 -3.939142 0.570144 -1.083318 14 1 0 0.866306 1.581712 1.546384 15 8 0 1.466988 1.176103 -0.537945 16 8 0 3.252342 -0.669926 -0.143871 17 16 0 1.985555 -0.181495 -0.586147 18 1 0 1.234943 -0.482491 1.800094 19 1 0 -0.056248 2.800400 0.574677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354256 0.000000 3 C 2.458236 1.461108 0.000000 4 C 2.848494 2.496850 1.459292 0.000000 5 C 2.429418 2.822757 2.503309 1.458675 0.000000 6 C 1.447991 2.437284 2.862112 2.456977 1.354182 7 H 4.052067 2.705837 2.149462 3.463683 4.644570 8 H 1.090167 2.136945 3.458427 3.937692 3.391919 9 H 2.134644 1.089250 2.183229 3.470555 3.911945 10 C 3.695554 2.459925 1.371825 2.471747 3.770019 11 C 4.214500 3.760687 2.462083 1.370617 2.456721 12 H 3.432829 3.913247 3.476008 2.182143 1.090639 13 H 2.180727 3.397266 3.948784 3.456610 2.138349 14 H 4.925718 4.220589 2.780457 2.171501 3.457345 15 O 4.781213 4.136445 2.970261 2.602025 3.612555 16 O 5.999531 4.911999 3.924010 4.444438 5.693786 17 S 4.802579 3.877294 2.887749 3.231747 4.359231 18 H 4.603933 3.444125 2.163400 2.797170 4.233104 19 H 4.860503 4.631620 3.451471 2.152231 2.710298 6 7 8 9 10 6 C 0.000000 7 H 4.875087 0.000000 8 H 2.179463 4.770872 0.000000 9 H 3.437638 2.453260 2.491521 0.000000 10 C 4.228662 1.082551 4.592836 2.664031 0.000000 11 C 3.693379 3.961930 5.303319 4.633143 2.881852 12 H 2.135014 5.590091 4.304887 5.002372 4.641123 13 H 1.087665 5.934961 2.463475 4.306839 5.314600 14 H 4.615572 3.710609 6.009008 4.923614 2.681713 15 O 4.561644 3.727495 5.782969 4.781978 2.898751 16 O 6.347172 3.054647 6.849460 5.008536 2.940097 17 S 5.013141 2.806015 5.697723 4.205960 2.345377 18 H 4.934622 1.792859 5.555962 3.700315 1.085064 19 H 4.052797 5.023838 5.923388 5.575893 3.949055 11 12 13 14 15 11 C 0.000000 12 H 2.660490 0.000000 13 H 4.591101 2.495370 0.000000 14 H 1.083925 3.719232 5.570541 0.000000 15 O 2.076348 3.949676 5.467254 2.206754 0.000000 16 O 4.145680 6.299311 7.357838 3.690529 2.598193 17 S 3.101321 4.964205 5.992843 2.984846 1.454066 18 H 2.706315 4.940065 6.016083 2.112154 2.875970 19 H 1.083798 2.462995 4.774919 1.811221 2.489280 16 17 18 19 16 O 0.000000 17 S 1.427909 0.000000 18 H 2.807852 2.519556 0.000000 19 H 4.848324 3.795809 3.734460 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.717940 -1.140413 -0.450251 2 6 0 -1.564226 -1.555364 0.124873 3 6 0 -0.583756 -0.605812 0.646281 4 6 0 -0.885377 0.815786 0.513552 5 6 0 -2.131022 1.196913 -0.142836 6 6 0 -3.010850 0.270559 -0.591810 7 1 0 0.892274 -2.093671 1.123565 8 1 0 -3.456719 -1.850270 -0.822773 9 1 0 -1.334818 -2.614348 0.236185 10 6 0 0.633159 -1.042757 1.104651 11 6 0 0.043180 1.766458 0.849103 12 1 0 -2.329203 2.264293 -0.247331 13 1 0 -3.948331 0.551319 -1.066488 14 1 0 0.867720 1.594384 1.531320 15 8 0 1.457876 1.185849 -0.555443 16 8 0 3.254807 -0.650102 -0.166945 17 16 0 1.982947 -0.169272 -0.602946 18 1 0 1.248227 -0.467219 1.788617 19 1 0 -0.066766 2.805673 0.561764 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0127466 0.6912034 0.5921430 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 337.3559442051 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: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_3\Diels_Alder\TS_exo\aoz15_ex_3_exo_TS_PM6_level.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003407 -0.001107 -0.001712 Ang= 0.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372768634423E-02 A.U. after 15 cycles NFock= 14 Conv=0.94D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000061530 0.000068439 -0.000030767 2 6 0.000083953 0.000030623 0.000084278 3 6 -0.000385811 0.000146691 -0.000142768 4 6 -0.000123917 -0.000182768 -0.000061106 5 6 0.000061311 0.000018915 0.000046398 6 6 -0.000017145 -0.000082242 -0.000005747 7 1 -0.000031403 -0.000078622 0.000076425 8 1 0.000001055 -0.000000454 -0.000002964 9 1 -0.000000225 -0.000001781 -0.000002568 10 6 0.000353463 -0.000085077 -0.000045575 11 6 0.000211230 0.000061713 -0.000064023 12 1 0.000000002 0.000000692 -0.000001331 13 1 -0.000000892 0.000000666 -0.000002007 14 1 -0.000006833 0.000005672 0.000024312 15 8 -0.000169641 0.000220263 0.000109485 16 8 0.000074084 -0.000029202 0.000046985 17 16 0.000030025 -0.000105568 -0.000129199 18 1 -0.000022183 0.000009442 0.000107961 19 1 0.000004457 0.000002595 -0.000007787 ------------------------------------------------------------------- Cartesian Forces: Max 0.000385811 RMS 0.000104334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000361882 RMS 0.000071841 Search for a saddle point. Step number 2 out of a maximum of 97 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 --- -0.04050 0.00533 0.00669 0.00854 0.01076 Eigenvalues --- 0.01492 0.01743 0.01921 0.02254 0.02283 Eigenvalues --- 0.02389 0.02723 0.02812 0.03044 0.03230 Eigenvalues --- 0.03428 0.05978 0.07377 0.07956 0.08796 Eigenvalues --- 0.09433 0.10343 0.10711 0.10943 0.11153 Eigenvalues --- 0.11202 0.13463 0.14780 0.14935 0.16346 Eigenvalues --- 0.18317 0.21413 0.25271 0.26236 0.26415 Eigenvalues --- 0.26606 0.27227 0.27449 0.27680 0.28041 Eigenvalues --- 0.30737 0.40021 0.40702 0.43313 0.44800 Eigenvalues --- 0.49151 0.60479 0.64325 0.68075 0.70964 Eigenvalues --- 0.84501 Eigenvectors required to have negative eigenvalues: R16 D20 D25 D18 D28 1 -0.68346 0.32872 -0.29199 0.26742 -0.24333 R18 R19 A29 D35 R7 1 -0.15971 0.15021 -0.14752 -0.11573 0.11393 RFO step: Lambda0=7.073548048D-07 Lambda=-1.00190159D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00129782 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000137 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55917 0.00005 0.00000 -0.00001 -0.00001 2.55917 R2 2.73631 -0.00007 0.00000 0.00003 0.00003 2.73634 R3 2.06012 0.00000 0.00000 -0.00001 -0.00001 2.06010 R4 2.76109 -0.00006 0.00000 0.00001 0.00001 2.76111 R5 2.05838 0.00000 0.00000 0.00001 0.00001 2.05839 R6 2.75766 -0.00002 0.00000 0.00020 0.00020 2.75787 R7 2.59237 0.00036 0.00000 0.00000 0.00000 2.59237 R8 2.75650 -0.00003 0.00000 0.00008 0.00008 2.75658 R9 2.59009 0.00020 0.00000 -0.00017 -0.00017 2.58992 R10 2.55903 0.00003 0.00000 -0.00002 -0.00002 2.55901 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05539 0.00000 0.00000 0.00001 0.00001 2.05540 R13 2.04573 0.00007 0.00000 0.00008 0.00008 2.04580 R14 2.05047 0.00006 0.00000 0.00000 0.00000 2.05048 R15 2.04832 0.00002 0.00000 -0.00002 -0.00002 2.04830 R16 3.92373 -0.00009 0.00000 0.00227 0.00227 3.92600 R17 2.04808 0.00000 0.00000 -0.00004 -0.00004 2.04804 R18 4.17016 0.00000 0.00000 0.00113 0.00113 4.17129 R19 2.74779 0.00017 0.00000 -0.00030 -0.00030 2.74749 R20 2.69836 0.00009 0.00000 -0.00010 -0.00010 2.69826 A1 2.10880 -0.00001 0.00000 -0.00002 -0.00002 2.10878 A2 2.12108 0.00001 0.00000 0.00002 0.00002 2.12110 A3 2.05331 0.00001 0.00000 0.00000 0.00000 2.05331 A4 2.12245 0.00002 0.00000 0.00004 0.00004 2.12249 A5 2.11848 -0.00001 0.00000 -0.00003 -0.00003 2.11846 A6 2.04208 -0.00001 0.00000 -0.00001 -0.00001 2.04207 A7 2.05098 0.00000 0.00000 -0.00001 -0.00001 2.05097 A8 2.10309 -0.00006 0.00000 -0.00007 -0.00007 2.10302 A9 2.12237 0.00007 0.00000 0.00018 0.00018 2.12255 A10 2.06232 -0.00001 0.00000 -0.00007 -0.00007 2.06224 A11 2.10994 0.00011 0.00000 0.00024 0.00024 2.11018 A12 2.10304 -0.00010 0.00000 -0.00006 -0.00006 2.10298 A13 2.12384 0.00002 0.00000 0.00003 0.00003 2.12387 A14 2.04204 -0.00001 0.00000 -0.00003 -0.00003 2.04201 A15 2.11724 -0.00001 0.00000 0.00000 0.00000 2.11725 A16 2.09756 -0.00001 0.00000 0.00003 0.00003 2.09759 A17 2.05845 0.00001 0.00000 -0.00003 -0.00003 2.05842 A18 2.12717 0.00001 0.00000 -0.00001 -0.00001 2.12717 A19 2.12630 -0.00002 0.00000 0.00008 0.00008 2.12638 A20 2.14660 -0.00004 0.00000 0.00004 0.00004 2.14664 A21 1.94790 0.00001 0.00000 0.00012 0.00012 1.94801 A22 2.16437 -0.00002 0.00000 -0.00001 -0.00001 2.16437 A23 1.67300 0.00018 0.00000 0.00008 0.00008 1.67308 A24 2.13110 -0.00002 0.00000 0.00013 0.00013 2.13123 A25 1.97823 0.00003 0.00000 -0.00001 -0.00001 1.97822 A26 1.72936 -0.00016 0.00000 -0.00048 -0.00048 1.72889 A27 2.12791 0.00013 0.00000 0.00038 0.00038 2.12828 A28 1.87548 0.00009 0.00000 0.00075 0.00075 1.87623 A29 2.24656 -0.00001 0.00000 0.00045 0.00045 2.24701 D1 0.02027 -0.00002 0.00000 -0.00016 -0.00016 0.02012 D2 3.14132 -0.00002 0.00000 0.00002 0.00002 3.14134 D3 -3.12220 0.00000 0.00000 -0.00015 -0.00015 -3.12235 D4 -0.00115 -0.00001 0.00000 0.00002 0.00002 -0.00113 D5 -0.00469 0.00001 0.00000 -0.00016 -0.00016 -0.00485 D6 3.13493 0.00001 0.00000 -0.00013 -0.00013 3.13481 D7 3.13775 -0.00001 0.00000 -0.00016 -0.00016 3.13758 D8 -0.00581 0.00000 0.00000 -0.00013 -0.00013 -0.00595 D9 -0.01053 0.00000 0.00000 0.00051 0.00051 -0.01002 D10 -3.02952 -0.00005 0.00000 -0.00037 -0.00037 -3.02990 D11 -3.13244 0.00001 0.00000 0.00035 0.00035 -3.13209 D12 0.13176 -0.00004 0.00000 -0.00054 -0.00054 0.13122 D13 -0.01354 0.00002 0.00000 -0.00056 -0.00056 -0.01410 D14 -3.02113 -0.00001 0.00000 -0.00147 -0.00147 -3.02260 D15 3.00401 0.00006 0.00000 0.00032 0.00032 3.00433 D16 -0.00358 0.00003 0.00000 -0.00059 -0.00059 -0.00417 D17 -0.03316 -0.00005 0.00000 -0.00046 -0.00046 -0.03362 D18 -2.77118 0.00010 0.00000 -0.00122 -0.00122 -2.77240 D19 -3.04705 -0.00010 0.00000 -0.00137 -0.00137 -3.04842 D20 0.49811 0.00005 0.00000 -0.00213 -0.00213 0.49598 D21 0.02927 -0.00002 0.00000 0.00028 0.00028 0.02955 D22 -3.12351 -0.00002 0.00000 0.00031 0.00031 -3.12320 D23 3.03741 0.00002 0.00000 0.00121 0.00121 3.03862 D24 -0.11537 0.00003 0.00000 0.00124 0.00124 -0.11413 D25 -0.39609 -0.00001 0.00000 0.00190 0.00190 -0.39419 D26 1.07770 0.00016 0.00000 0.00142 0.00142 1.07913 D27 2.90297 0.00008 0.00000 0.00094 0.00094 2.90390 D28 2.88262 -0.00004 0.00000 0.00097 0.00097 2.88359 D29 -1.92677 0.00012 0.00000 0.00049 0.00049 -1.92628 D30 -0.10150 0.00004 0.00000 0.00000 0.00000 -0.10150 D31 -0.02051 0.00001 0.00000 0.00009 0.00009 -0.02043 D32 3.12313 0.00001 0.00000 0.00006 0.00006 3.12318 D33 3.13275 0.00001 0.00000 0.00006 0.00006 3.13280 D34 -0.00680 0.00000 0.00000 0.00002 0.00002 -0.00677 D35 -0.98940 -0.00001 0.00000 0.00079 0.00079 -0.98861 D36 3.13172 -0.00001 0.00000 0.00074 0.00074 3.13246 D37 -1.82069 0.00001 0.00000 0.00077 0.00077 -1.81991 D38 -1.33229 0.00003 0.00000 0.00089 0.00089 -1.33141 Item Value Threshold Converged? Maximum Force 0.000362 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.004461 0.001800 NO RMS Displacement 0.001299 0.001200 NO Predicted change in Energy=-1.472676D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.721248 -1.129582 -0.464308 2 6 0 -1.573340 -1.552060 0.116913 3 6 0 -0.590915 -0.609041 0.646456 4 6 0 -0.884316 0.814568 0.515687 5 6 0 -2.123840 1.203863 -0.147551 6 6 0 -3.005717 0.283289 -0.604292 7 1 0 0.873551 -2.106240 1.130463 8 1 0 -3.461509 -1.834571 -0.843061 9 1 0 -1.350302 -2.612529 0.227080 10 6 0 0.620574 -1.053788 1.111636 11 6 0 0.046369 1.759670 0.860578 12 1 0 -2.315702 2.272529 -0.250674 13 1 0 -3.938689 0.570178 -1.084170 14 1 0 0.866090 1.581149 1.546916 15 8 0 1.468070 1.177687 -0.538087 16 8 0 3.253095 -0.669224 -0.146051 17 16 0 1.986908 -0.179557 -0.588507 18 1 0 1.235065 -0.482660 1.799808 19 1 0 -0.056725 2.800376 0.576190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354252 0.000000 3 C 2.458267 1.461116 0.000000 4 C 2.848584 2.496939 1.459400 0.000000 5 C 2.429444 2.822783 2.503383 1.458717 0.000000 6 C 1.448007 2.437283 2.862148 2.457021 1.354170 7 H 4.052127 2.705859 2.149541 3.463981 4.644831 8 H 1.090160 2.136947 3.458452 3.937773 3.391928 9 H 2.134629 1.089255 2.183233 3.470653 3.911976 10 C 3.695554 2.459880 1.371823 2.471964 3.770192 11 C 4.214594 3.760858 2.462269 1.370526 2.456634 12 H 3.432851 3.913273 3.476087 2.182161 1.090638 13 H 2.180728 3.397259 3.948825 3.456655 2.138338 14 H 4.925655 4.220512 2.780400 2.171405 3.457346 15 O 4.783233 4.138927 2.972366 2.603078 3.613173 16 O 6.000500 4.913555 3.925316 4.444964 5.693847 17 S 4.804654 3.880302 2.890461 3.232871 4.359649 18 H 4.604036 3.444255 2.163423 2.797060 4.233062 19 H 4.860750 4.631928 3.451727 2.152208 2.710280 6 7 8 9 10 6 C 0.000000 7 H 4.875238 0.000000 8 H 2.179470 4.770885 0.000000 9 H 3.437636 2.453152 2.491508 0.000000 10 C 4.228732 1.082592 4.592806 2.663919 0.000000 11 C 3.693342 3.962616 5.303410 4.633371 2.882410 12 H 2.135004 5.590393 4.304889 5.002403 4.641335 13 H 1.087670 5.935105 2.463463 4.306825 5.314670 14 H 4.615520 3.710838 6.008930 4.923544 2.681909 15 O 4.562796 3.731178 5.785106 4.784813 2.901606 16 O 6.347440 3.058878 6.850530 5.010682 2.942760 17 S 5.014058 2.811855 5.699922 4.209692 2.349816 18 H 4.934634 1.792966 5.556098 3.700532 1.085065 19 H 4.052878 5.024690 5.923644 5.576267 3.949685 11 12 13 14 15 11 C 0.000000 12 H 2.660317 0.000000 13 H 4.591038 2.495356 0.000000 14 H 1.083915 3.719293 5.570510 0.000000 15 O 2.077547 3.949458 5.468119 2.207351 0.000000 16 O 4.146796 6.298918 7.357849 3.691626 2.598285 17 S 3.102602 4.963800 5.993370 2.986025 1.453907 18 H 2.706140 4.939989 6.016106 2.111730 2.876942 19 H 1.083778 2.462784 4.774958 1.811190 2.489927 16 17 18 19 16 O 0.000000 17 S 1.427856 0.000000 18 H 2.809558 2.522139 0.000000 19 H 4.849192 3.796440 3.734205 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.718904 -1.139323 -0.451332 2 6 0 -1.565886 -1.555268 0.124462 3 6 0 -0.584794 -0.606599 0.646328 4 6 0 -0.885334 0.815366 0.513886 5 6 0 -2.130272 1.197523 -0.143335 6 6 0 -3.010516 0.271922 -0.593013 7 1 0 0.889080 -2.096055 1.125645 8 1 0 -3.458073 -1.848522 -0.824313 9 1 0 -1.337459 -2.614461 0.235850 10 6 0 0.631258 -1.044799 1.105781 11 6 0 0.042983 1.765450 0.851387 12 1 0 -2.327523 2.265070 -0.247871 13 1 0 -3.947427 0.553484 -1.068349 14 1 0 0.867307 1.592231 1.533558 15 8 0 1.459492 1.186581 -0.553824 16 8 0 3.254981 -0.651357 -0.167450 17 16 0 1.984156 -0.168431 -0.603979 18 1 0 1.246986 -0.469298 1.789187 19 1 0 -0.066384 2.805011 0.565160 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0111515 0.6907932 0.5919095 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 337.3098736277 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: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_3\Diels_Alder\TS_exo\aoz15_ex_3_exo_TS_PM6_level.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000378 0.000113 0.000161 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372776508578E-02 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005962 -0.000006899 0.000002886 2 6 -0.000008834 -0.000003615 -0.000008864 3 6 0.000035983 -0.000014106 0.000008568 4 6 0.000011716 0.000022408 0.000006218 5 6 -0.000006104 -0.000001934 -0.000005433 6 6 0.000001499 0.000008552 0.000000395 7 1 0.000008158 0.000009867 -0.000010339 8 1 -0.000000268 -0.000000003 0.000000254 9 1 0.000000139 0.000000127 0.000000235 10 6 -0.000032308 0.000009890 0.000007539 11 6 -0.000027852 -0.000004771 0.000010885 12 1 0.000000001 0.000000039 0.000000106 13 1 0.000000101 -0.000000103 0.000000104 14 1 0.000002112 -0.000001110 -0.000004073 15 8 0.000022376 -0.000022024 -0.000013276 16 8 -0.000004686 0.000002346 -0.000007634 17 16 -0.000013531 0.000002834 0.000026338 18 1 0.000006837 -0.000001612 -0.000014710 19 1 -0.000001302 0.000000114 0.000000799 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035983 RMS 0.000011442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000051626 RMS 0.000013161 Search for a saddle point. Step number 3 out of a maximum of 97 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 --- -0.04465 0.00520 0.00671 0.00844 0.01076 Eigenvalues --- 0.01491 0.01742 0.01930 0.02256 0.02286 Eigenvalues --- 0.02413 0.02775 0.02816 0.03040 0.03221 Eigenvalues --- 0.03431 0.05993 0.07387 0.07952 0.08797 Eigenvalues --- 0.09479 0.10346 0.10713 0.10943 0.11153 Eigenvalues --- 0.11202 0.13492 0.14780 0.14935 0.16358 Eigenvalues --- 0.18390 0.21416 0.25294 0.26236 0.26415 Eigenvalues --- 0.26606 0.27228 0.27449 0.27679 0.28041 Eigenvalues --- 0.30707 0.40034 0.40703 0.43341 0.44811 Eigenvalues --- 0.49177 0.60564 0.64325 0.68083 0.70966 Eigenvalues --- 0.84918 Eigenvectors required to have negative eigenvalues: R16 D20 D25 D18 D28 1 -0.68808 0.32860 -0.29735 0.26695 -0.24634 R18 R19 A29 R7 D35 1 -0.16313 0.14685 -0.14130 0.11372 -0.11296 RFO step: Lambda0=2.200115350D-09 Lambda=-3.68698049D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020596 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55917 0.00000 0.00000 0.00001 0.00001 2.55917 R2 2.73634 0.00001 0.00000 -0.00001 -0.00001 2.73633 R3 2.06010 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76111 0.00001 0.00000 -0.00002 -0.00002 2.76109 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75787 0.00000 0.00000 -0.00003 -0.00003 2.75784 R7 2.59237 -0.00003 0.00000 0.00004 0.00004 2.59241 R8 2.75658 0.00000 0.00000 -0.00001 -0.00001 2.75656 R9 2.58992 -0.00003 0.00000 0.00002 0.00002 2.58994 R10 2.55901 0.00000 0.00000 0.00001 0.00001 2.55902 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.04580 -0.00001 0.00000 0.00000 0.00000 2.04580 R14 2.05048 -0.00001 0.00000 0.00001 0.00001 2.05049 R15 2.04830 0.00000 0.00000 0.00000 0.00000 2.04831 R16 3.92600 0.00001 0.00000 -0.00002 -0.00002 3.92598 R17 2.04804 0.00000 0.00000 0.00000 0.00000 2.04805 R18 4.17129 0.00000 0.00000 -0.00017 -0.00017 4.17112 R19 2.74749 -0.00001 0.00000 0.00006 0.00006 2.74754 R20 2.69826 -0.00001 0.00000 0.00003 0.00003 2.69828 A1 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12110 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.12249 0.00000 0.00000 -0.00001 -0.00001 2.12248 A5 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A6 2.04207 0.00000 0.00000 0.00001 0.00001 2.04208 A7 2.05097 0.00000 0.00000 0.00001 0.00001 2.05098 A8 2.10302 0.00001 0.00000 0.00002 0.00002 2.10303 A9 2.12255 -0.00002 0.00000 -0.00003 -0.00003 2.12251 A10 2.06224 0.00000 0.00000 0.00000 0.00000 2.06225 A11 2.11018 -0.00003 0.00000 -0.00003 -0.00003 2.11015 A12 2.10298 0.00003 0.00000 0.00001 0.00001 2.10299 A13 2.12387 0.00000 0.00000 -0.00001 -0.00001 2.12386 A14 2.04201 0.00000 0.00000 0.00001 0.00001 2.04202 A15 2.11725 0.00000 0.00000 0.00000 0.00000 2.11725 A16 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A17 2.05842 0.00000 0.00000 0.00000 0.00000 2.05843 A18 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.12638 0.00001 0.00000 0.00000 0.00000 2.12638 A20 2.14664 0.00001 0.00000 0.00000 0.00000 2.14664 A21 1.94801 -0.00001 0.00000 -0.00004 -0.00004 1.94797 A22 2.16437 0.00000 0.00000 0.00001 0.00001 2.16438 A23 1.67308 -0.00005 0.00000 -0.00006 -0.00006 1.67302 A24 2.13123 0.00001 0.00000 -0.00002 -0.00002 2.13121 A25 1.97822 -0.00001 0.00000 0.00001 0.00001 1.97823 A26 1.72889 0.00004 0.00000 0.00015 0.00015 1.72904 A27 2.12828 -0.00003 0.00000 -0.00005 -0.00005 2.12823 A28 1.87623 -0.00002 0.00000 0.00003 0.00003 1.87626 A29 2.24701 0.00000 0.00000 -0.00006 -0.00006 2.24695 D1 0.02012 0.00000 0.00000 0.00002 0.00002 0.02014 D2 3.14134 0.00001 0.00000 0.00001 0.00001 3.14135 D3 -3.12235 0.00000 0.00000 0.00002 0.00002 -3.12233 D4 -0.00113 0.00000 0.00000 0.00001 0.00001 -0.00112 D5 -0.00485 0.00000 0.00000 -0.00002 -0.00002 -0.00487 D6 3.13481 0.00000 0.00000 -0.00003 -0.00003 3.13478 D7 3.13758 0.00000 0.00000 -0.00001 -0.00001 3.13757 D8 -0.00595 0.00000 0.00000 -0.00003 -0.00003 -0.00597 D9 -0.01002 0.00000 0.00000 0.00001 0.00001 -0.01001 D10 -3.02990 0.00001 0.00000 0.00010 0.00010 -3.02980 D11 -3.13209 0.00000 0.00000 0.00002 0.00002 -3.13207 D12 0.13122 0.00001 0.00000 0.00010 0.00010 0.13132 D13 -0.01410 -0.00001 0.00000 -0.00004 -0.00004 -0.01414 D14 -3.02260 0.00000 0.00000 0.00003 0.00003 -3.02257 D15 3.00433 -0.00001 0.00000 -0.00013 -0.00013 3.00421 D16 -0.00417 -0.00001 0.00000 -0.00005 -0.00005 -0.00422 D17 -0.03362 0.00001 0.00000 0.00003 0.00003 -0.03359 D18 -2.77240 -0.00002 0.00000 0.00018 0.00018 -2.77222 D19 -3.04842 0.00002 0.00000 0.00012 0.00012 -3.04830 D20 0.49598 -0.00001 0.00000 0.00027 0.00027 0.49625 D21 0.02955 0.00001 0.00000 0.00004 0.00004 0.02959 D22 -3.12320 0.00000 0.00000 0.00005 0.00005 -3.12315 D23 3.03862 0.00000 0.00000 -0.00003 -0.00003 3.03859 D24 -0.11413 -0.00001 0.00000 -0.00003 -0.00003 -0.11416 D25 -0.39419 0.00000 0.00000 -0.00008 -0.00008 -0.39427 D26 1.07913 -0.00004 0.00000 -0.00022 -0.00022 1.07891 D27 2.90390 -0.00002 0.00000 -0.00009 -0.00009 2.90382 D28 2.88359 0.00001 0.00000 -0.00001 -0.00001 2.88359 D29 -1.92628 -0.00003 0.00000 -0.00014 -0.00014 -1.92642 D30 -0.10150 -0.00001 0.00000 -0.00001 -0.00001 -0.10151 D31 -0.02043 0.00000 0.00000 -0.00001 -0.00001 -0.02044 D32 3.12318 0.00000 0.00000 0.00000 0.00000 3.12318 D33 3.13280 0.00000 0.00000 -0.00002 -0.00002 3.13278 D34 -0.00677 0.00000 0.00000 -0.00001 -0.00001 -0.00678 D35 -0.98861 0.00001 0.00000 0.00019 0.00019 -0.98842 D36 3.13246 0.00000 0.00000 0.00019 0.00019 3.13265 D37 -1.81991 -0.00001 0.00000 -0.00056 -0.00056 -1.82047 D38 -1.33141 -0.00001 0.00000 -0.00049 -0.00049 -1.33190 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000834 0.001800 YES RMS Displacement 0.000206 0.001200 YES Predicted change in Energy=-1.733484D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3718 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3705 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0877 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0826 -DE/DX = 0.0 ! ! R14 R(10,18) 1.0851 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0839 -DE/DX = 0.0 ! ! R16 R(11,15) 2.0775 -DE/DX = 0.0 ! ! R17 R(11,19) 1.0838 -DE/DX = 0.0 ! ! R18 R(14,15) 2.2074 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4539 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8243 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5299 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6458 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6098 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3786 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0019 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5117 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.494 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.6131 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1579 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.9044 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4918 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6888 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9988 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3092 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1832 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.939 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8777 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.8325 -DE/DX = 0.0 ! ! A20 A(3,10,18) 122.9936 -DE/DX = 0.0 ! ! A21 A(7,10,18) 111.6129 -DE/DX = 0.0 ! ! A22 A(4,11,14) 124.009 -DE/DX = 0.0 ! ! A23 A(4,11,15) 95.8606 -DE/DX = -0.0001 ! ! A24 A(4,11,19) 122.1105 -DE/DX = 0.0 ! ! A25 A(14,11,19) 113.3439 -DE/DX = 0.0 ! ! A26 A(15,11,19) 99.058 -DE/DX = 0.0 ! ! A27 A(11,15,17) 121.9417 -DE/DX = 0.0 ! ! A28 A(14,15,17) 107.5 -DE/DX = 0.0 ! ! A29 A(15,17,16) 128.7442 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.1527 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.9853 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -178.8973 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0647 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2777 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.6112 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7704 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.3407 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.5741 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -173.6004 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.4556 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 7.5182 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8077 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -173.1822 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 172.1356 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -0.2389 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -1.926 -DE/DX = 0.0 ! ! D18 D(2,3,10,18) -158.8469 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -174.6616 -DE/DX = 0.0 ! ! D20 D(4,3,10,18) 28.4175 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.6929 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -178.9464 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 174.1001 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -6.5392 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -22.5854 -DE/DX = 0.0 ! ! D26 D(3,4,11,15) 61.8294 -DE/DX = 0.0 ! ! D27 D(3,4,11,19) 166.3815 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 165.2178 -DE/DX = 0.0 ! ! D29 D(5,4,11,15) -110.3675 -DE/DX = 0.0 ! ! D30 D(5,4,11,19) -5.8154 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.1703 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 178.9452 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.4964 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.3881 -DE/DX = 0.0 ! ! D35 D(4,11,15,17) -56.6431 -DE/DX = 0.0 ! ! D36 D(19,11,15,17) 179.4767 -DE/DX = 0.0 ! ! D37 D(11,15,17,16) -104.2734 -DE/DX = 0.0 ! ! D38 D(14,15,17,16) -76.284 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.721248 -1.129582 -0.464308 2 6 0 -1.573340 -1.552060 0.116913 3 6 0 -0.590915 -0.609041 0.646456 4 6 0 -0.884316 0.814568 0.515687 5 6 0 -2.123840 1.203863 -0.147551 6 6 0 -3.005717 0.283289 -0.604292 7 1 0 0.873551 -2.106240 1.130463 8 1 0 -3.461509 -1.834571 -0.843061 9 1 0 -1.350302 -2.612529 0.227080 10 6 0 0.620574 -1.053788 1.111636 11 6 0 0.046369 1.759670 0.860578 12 1 0 -2.315702 2.272529 -0.250674 13 1 0 -3.938689 0.570178 -1.084170 14 1 0 0.866090 1.581149 1.546916 15 8 0 1.468070 1.177687 -0.538087 16 8 0 3.253095 -0.669224 -0.146051 17 16 0 1.986908 -0.179557 -0.588507 18 1 0 1.235065 -0.482660 1.799808 19 1 0 -0.056725 2.800376 0.576190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354252 0.000000 3 C 2.458267 1.461116 0.000000 4 C 2.848584 2.496939 1.459400 0.000000 5 C 2.429444 2.822783 2.503383 1.458717 0.000000 6 C 1.448007 2.437283 2.862148 2.457021 1.354170 7 H 4.052127 2.705859 2.149541 3.463981 4.644831 8 H 1.090160 2.136947 3.458452 3.937773 3.391928 9 H 2.134629 1.089255 2.183233 3.470653 3.911976 10 C 3.695554 2.459880 1.371823 2.471964 3.770192 11 C 4.214594 3.760858 2.462269 1.370526 2.456634 12 H 3.432851 3.913273 3.476087 2.182161 1.090638 13 H 2.180728 3.397259 3.948825 3.456655 2.138338 14 H 4.925655 4.220512 2.780400 2.171405 3.457346 15 O 4.783233 4.138927 2.972366 2.603078 3.613173 16 O 6.000500 4.913555 3.925316 4.444964 5.693847 17 S 4.804654 3.880302 2.890461 3.232871 4.359649 18 H 4.604036 3.444255 2.163423 2.797060 4.233062 19 H 4.860750 4.631928 3.451727 2.152208 2.710280 6 7 8 9 10 6 C 0.000000 7 H 4.875238 0.000000 8 H 2.179470 4.770885 0.000000 9 H 3.437636 2.453152 2.491508 0.000000 10 C 4.228732 1.082592 4.592806 2.663919 0.000000 11 C 3.693342 3.962616 5.303410 4.633371 2.882410 12 H 2.135004 5.590393 4.304889 5.002403 4.641335 13 H 1.087670 5.935105 2.463463 4.306825 5.314670 14 H 4.615520 3.710838 6.008930 4.923544 2.681909 15 O 4.562796 3.731178 5.785106 4.784813 2.901606 16 O 6.347440 3.058878 6.850530 5.010682 2.942760 17 S 5.014058 2.811855 5.699922 4.209692 2.349816 18 H 4.934634 1.792966 5.556098 3.700532 1.085065 19 H 4.052878 5.024690 5.923644 5.576267 3.949685 11 12 13 14 15 11 C 0.000000 12 H 2.660317 0.000000 13 H 4.591038 2.495356 0.000000 14 H 1.083915 3.719293 5.570510 0.000000 15 O 2.077547 3.949458 5.468119 2.207351 0.000000 16 O 4.146796 6.298918 7.357849 3.691626 2.598285 17 S 3.102602 4.963800 5.993370 2.986025 1.453907 18 H 2.706140 4.939989 6.016106 2.111730 2.876942 19 H 1.083778 2.462784 4.774958 1.811190 2.489927 16 17 18 19 16 O 0.000000 17 S 1.427856 0.000000 18 H 2.809558 2.522139 0.000000 19 H 4.849192 3.796440 3.734205 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.718904 -1.139323 -0.451332 2 6 0 -1.565886 -1.555268 0.124462 3 6 0 -0.584794 -0.606599 0.646328 4 6 0 -0.885334 0.815366 0.513886 5 6 0 -2.130272 1.197523 -0.143335 6 6 0 -3.010516 0.271922 -0.593013 7 1 0 0.889080 -2.096055 1.125645 8 1 0 -3.458073 -1.848522 -0.824313 9 1 0 -1.337459 -2.614461 0.235850 10 6 0 0.631258 -1.044799 1.105781 11 6 0 0.042983 1.765450 0.851387 12 1 0 -2.327523 2.265070 -0.247871 13 1 0 -3.947427 0.553484 -1.068349 14 1 0 0.867307 1.592231 1.533558 15 8 0 1.459492 1.186581 -0.553824 16 8 0 3.254981 -0.651357 -0.167450 17 16 0 1.984156 -0.168431 -0.603979 18 1 0 1.246986 -0.469298 1.789187 19 1 0 -0.066384 2.805011 0.565160 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0111515 0.6907932 0.5919095 ********************************************************************** 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 -- -1.16876 -1.10166 -1.08060 -1.01844 -0.99242 Alpha occ. eigenvalues -- -0.90567 -0.84888 -0.77588 -0.74766 -0.71678 Alpha occ. eigenvalues -- -0.63684 -0.61352 -0.59374 -0.56140 -0.54490 Alpha occ. eigenvalues -- -0.54018 -0.53150 -0.51863 -0.51310 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45779 -0.44368 -0.43620 -0.42763 Alpha occ. eigenvalues -- -0.40140 -0.38039 -0.34389 -0.31284 Alpha virt. eigenvalues -- -0.03880 -0.01314 0.02282 0.03064 0.04072 Alpha virt. eigenvalues -- 0.08867 0.10091 0.13866 0.14013 0.15608 Alpha virt. eigenvalues -- 0.16550 0.17961 0.18552 0.18988 0.20317 Alpha virt. eigenvalues -- 0.20571 0.20986 0.21090 0.21238 0.21971 Alpha virt. eigenvalues -- 0.22124 0.22270 0.23447 0.27921 0.28862 Alpha virt. eigenvalues -- 0.29451 0.29985 0.33106 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16876 -1.10166 -1.08060 -1.01844 -0.99242 1 1 C 1S 0.00813 0.29034 -0.16799 0.37553 -0.14888 2 1PX 0.00530 0.08266 -0.03738 0.01596 -0.09561 3 1PY 0.00229 0.06401 -0.03372 0.06206 0.10137 4 1PZ 0.00229 0.04143 -0.01943 0.00852 -0.04709 5 2 C 1S 0.02040 0.31346 -0.15246 0.15304 -0.36896 6 1PX 0.01009 -0.00933 0.02576 -0.16206 -0.04618 7 1PY 0.00876 0.11231 -0.04618 0.01503 -0.01340 8 1PZ 0.00327 -0.00475 0.01080 -0.07970 -0.02226 9 3 C 1S 0.06738 0.38685 -0.10633 -0.27092 -0.31985 10 1PX 0.02932 -0.04236 0.05032 -0.15111 -0.04392 11 1PY 0.00786 0.04435 0.00582 -0.07189 0.19086 12 1PZ -0.00164 -0.03434 0.01766 -0.06428 -0.00616 13 4 C 1S 0.04696 0.38657 -0.09411 -0.29626 0.27740 14 1PX 0.02073 -0.01402 0.05366 -0.17129 -0.05058 15 1PY -0.01159 -0.05880 0.02787 -0.02850 0.20613 16 1PZ 0.00198 -0.02346 0.01598 -0.07354 -0.03550 17 5 C 1S 0.01232 0.31326 -0.14652 0.12573 0.39195 18 1PX 0.00713 0.03502 0.00814 -0.14050 0.02505 19 1PY -0.00486 -0.10194 0.05339 -0.09069 0.00507 20 1PZ 0.00258 0.01687 0.00181 -0.06994 0.01298 21 6 C 1S 0.00690 0.28442 -0.16349 0.35599 0.19458 22 1PX 0.00474 0.10050 -0.04692 0.03776 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0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.852232 Mulliken charges: 1 1 C -0.055146 2 C -0.259754 3 C 0.204434 4 C -0.142475 5 C -0.069815 6 C -0.221117 7 H 0.176672 8 H 0.141272 9 H 0.160579 10 C -0.543355 11 C -0.089291 12 H 0.143323 13 H 0.154480 14 H 0.147594 15 O -0.638720 16 O -0.633080 17 S 1.198075 18 H 0.178557 19 H 0.147768 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086125 2 C -0.099175 3 C 0.204434 4 C -0.142475 5 C 0.073508 6 C -0.066637 10 C -0.188126 11 C 0.206070 15 O -0.638720 16 O -0.633080 17 S 1.198075 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8178 Y= 0.5585 Z= -0.3824 Tot= 2.8980 N-N= 3.373098736277D+02 E-N=-6.031368839213D+02 KE=-3.430461394004D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168764 -0.903603 2 O -1.101660 -1.079752 3 O -1.080598 -0.893153 4 O -1.018436 -1.014077 5 O -0.992418 -1.003333 6 O -0.905666 -0.908849 7 O -0.848881 -0.859789 8 O -0.775878 -0.777235 9 O -0.747664 -0.660340 10 O -0.716784 -0.679467 11 O -0.636841 -0.621375 12 O -0.613519 -0.578990 13 O -0.593744 -0.609630 14 O -0.561402 -0.453600 15 O -0.544897 -0.420570 16 O -0.540176 -0.425855 17 O -0.531505 -0.525533 18 O -0.518632 -0.427150 19 O -0.513100 -0.530796 20 O -0.496810 -0.469566 21 O -0.481658 -0.445796 22 O -0.457789 -0.442626 23 O -0.443678 -0.332495 24 O -0.436200 -0.436579 25 O -0.427633 -0.277604 26 O -0.401398 -0.384090 27 O -0.380394 -0.366208 28 O -0.343887 -0.288611 29 O -0.312840 -0.335635 30 V -0.038800 -0.289088 31 V -0.013141 -0.177876 32 V 0.022816 -0.163336 33 V 0.030644 -0.239096 34 V 0.040722 -0.195848 35 V 0.088671 -0.205787 36 V 0.100913 -0.068959 37 V 0.138655 -0.214492 38 V 0.140127 -0.210256 39 V 0.156075 -0.225793 40 V 0.165502 -0.197083 41 V 0.179605 -0.216201 42 V 0.185525 -0.207824 43 V 0.189878 -0.214380 44 V 0.203165 -0.217385 45 V 0.205709 -0.239002 46 V 0.209857 -0.244528 47 V 0.210896 -0.255936 48 V 0.212379 -0.238403 49 V 0.219712 -0.221992 50 V 0.221240 -0.212571 51 V 0.222698 -0.224477 52 V 0.234473 -0.256056 53 V 0.279210 -0.063793 54 V 0.288615 -0.119634 55 V 0.294505 -0.095710 56 V 0.299852 -0.102744 57 V 0.331059 -0.035806 Total kinetic energy from orbitals=-3.430461394004D+01 1|1| IMPERIAL COLLEGE-CHWS-273|FTS|RPM6|ZDO|C8H8O2S1|AOZ15|25-Jan-2018 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integ ral=grid=ultrafine pop=full||Title Card Required||0,1|C,-2.7212478473, -1.1295821148,-0.4643082659|C,-1.5733398105,-1.5520602726,0.1169126248 |C,-0.5909150632,-0.6090412998,0.6464560392|C,-0.8843157115,0.81456836 61,0.5156865784|C,-2.1238397997,1.2038632912,-0.1475508731|C,-3.005717 2106,0.2832892484,-0.6042917162|H,0.8735511311,-2.1062397704,1.1304630 228|H,-3.4615086388,-1.8345711897,-0.8430611881|H,-1.3503022344,-2.612 5287045,0.2270804856|C,0.6205741438,-1.0537880243,1.1116364718|C,0.046 369304,1.759669508,0.8605781095|H,-2.3157023662,2.2725291639,-0.250673 5066|H,-3.9386891957,0.5701777291,-1.084170202|H,0.8660903764,1.581148 5261,1.5469156355|O,1.4680702686,1.1776867759,-0.5380871391|O,3.253095 3439,-0.669223582,-0.1460508646|S,1.9869079262,-0.1795572911,-0.588507 3397|H,1.2350654751,-0.4826600505,1.7998076402|H,-0.0567250913,2.80037 56911,0.5761904873||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0037278|R MSD=9.899e-009|RMSF=1.144e-005|Dipole=-1.1067521,0.2250866,-0.1560805| PG=C01 [X(C8H8O2S1)]||@ A FOOL CAN ASK MORE QUESTIONS THAN A WISE MAN CAN ANSWER. Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 25 15:47:33 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_3\Diels_Alder\TS_exo\aoz15_ex_3_exo_TS_PM6_level.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.7212478473,-1.1295821148,-0.4643082659 C,0,-1.5733398105,-1.5520602726,0.1169126248 C,0,-0.5909150632,-0.6090412998,0.6464560392 C,0,-0.8843157115,0.8145683661,0.5156865784 C,0,-2.1238397997,1.2038632912,-0.1475508731 C,0,-3.0057172106,0.2832892484,-0.6042917162 H,0,0.8735511311,-2.1062397704,1.1304630228 H,0,-3.4615086388,-1.8345711897,-0.8430611881 H,0,-1.3503022344,-2.6125287045,0.2270804856 C,0,0.6205741438,-1.0537880243,1.1116364718 C,0,0.046369304,1.759669508,0.8605781095 H,0,-2.3157023662,2.2725291639,-0.2506735066 H,0,-3.9386891957,0.5701777291,-1.084170202 H,0,0.8660903764,1.5811485261,1.5469156355 O,0,1.4680702686,1.1776867759,-0.5380871391 O,0,3.2530953439,-0.669223582,-0.1460508646 S,0,1.9869079262,-0.1795572911,-0.5885073397 H,0,1.2350654751,-0.4826600505,1.7998076402 H,0,-0.0567250913,2.8003756911,0.5761904873 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0902 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4611 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0893 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4594 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3718 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4587 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3705 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3542 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0877 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0826 calculate D2E/DX2 analytically ! ! R14 R(10,18) 1.0851 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0839 calculate D2E/DX2 analytically ! ! R16 R(11,15) 2.0775 calculate D2E/DX2 analytically ! ! R17 R(11,19) 1.0838 calculate D2E/DX2 analytically ! ! R18 R(14,15) 2.2074 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4539 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4279 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8243 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5299 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6458 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6098 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3786 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0019 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5117 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.494 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.6131 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.1579 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.9044 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4918 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6888 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.9988 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3092 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1832 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.939 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8777 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.8325 calculate D2E/DX2 analytically ! ! A20 A(3,10,18) 122.9936 calculate D2E/DX2 analytically ! ! A21 A(7,10,18) 111.6129 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 124.009 calculate D2E/DX2 analytically ! ! A23 A(4,11,15) 95.8606 calculate D2E/DX2 analytically ! ! A24 A(4,11,19) 122.1105 calculate D2E/DX2 analytically ! ! A25 A(14,11,19) 113.3439 calculate D2E/DX2 analytically ! ! A26 A(15,11,19) 99.058 calculate D2E/DX2 analytically ! ! A27 A(11,15,17) 121.9417 calculate D2E/DX2 analytically ! ! A28 A(14,15,17) 107.5 calculate D2E/DX2 analytically ! ! A29 A(15,17,16) 128.7442 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.1527 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.9853 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -178.8973 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.0647 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.2777 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.6112 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.7704 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.3407 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.5741 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -173.6004 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.4556 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 7.5182 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.8077 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -173.1822 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 172.1356 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -0.2389 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -1.926 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,18) -158.8469 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -174.6616 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,18) 28.4175 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 1.6929 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -178.9464 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 174.1001 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) -6.5392 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -22.5854 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,15) 61.8294 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,19) 166.3815 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 165.2178 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,15) -110.3675 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,19) -5.8154 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.1703 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 178.9452 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.4964 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.3881 calculate D2E/DX2 analytically ! ! D35 D(4,11,15,17) -56.6431 calculate D2E/DX2 analytically ! ! D36 D(19,11,15,17) 179.4767 calculate D2E/DX2 analytically ! ! D37 D(11,15,17,16) -104.2734 calculate D2E/DX2 analytically ! ! D38 D(14,15,17,16) -76.284 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.721248 -1.129582 -0.464308 2 6 0 -1.573340 -1.552060 0.116913 3 6 0 -0.590915 -0.609041 0.646456 4 6 0 -0.884316 0.814568 0.515687 5 6 0 -2.123840 1.203863 -0.147551 6 6 0 -3.005717 0.283289 -0.604292 7 1 0 0.873551 -2.106240 1.130463 8 1 0 -3.461509 -1.834571 -0.843061 9 1 0 -1.350302 -2.612529 0.227080 10 6 0 0.620574 -1.053788 1.111636 11 6 0 0.046369 1.759670 0.860578 12 1 0 -2.315702 2.272529 -0.250674 13 1 0 -3.938689 0.570178 -1.084170 14 1 0 0.866090 1.581149 1.546916 15 8 0 1.468070 1.177687 -0.538087 16 8 0 3.253095 -0.669224 -0.146051 17 16 0 1.986908 -0.179557 -0.588507 18 1 0 1.235065 -0.482660 1.799808 19 1 0 -0.056725 2.800376 0.576190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354252 0.000000 3 C 2.458267 1.461116 0.000000 4 C 2.848584 2.496939 1.459400 0.000000 5 C 2.429444 2.822783 2.503383 1.458717 0.000000 6 C 1.448007 2.437283 2.862148 2.457021 1.354170 7 H 4.052127 2.705859 2.149541 3.463981 4.644831 8 H 1.090160 2.136947 3.458452 3.937773 3.391928 9 H 2.134629 1.089255 2.183233 3.470653 3.911976 10 C 3.695554 2.459880 1.371823 2.471964 3.770192 11 C 4.214594 3.760858 2.462269 1.370526 2.456634 12 H 3.432851 3.913273 3.476087 2.182161 1.090638 13 H 2.180728 3.397259 3.948825 3.456655 2.138338 14 H 4.925655 4.220512 2.780400 2.171405 3.457346 15 O 4.783233 4.138927 2.972366 2.603078 3.613173 16 O 6.000500 4.913555 3.925316 4.444964 5.693847 17 S 4.804654 3.880302 2.890461 3.232871 4.359649 18 H 4.604036 3.444255 2.163423 2.797060 4.233062 19 H 4.860750 4.631928 3.451727 2.152208 2.710280 6 7 8 9 10 6 C 0.000000 7 H 4.875238 0.000000 8 H 2.179470 4.770885 0.000000 9 H 3.437636 2.453152 2.491508 0.000000 10 C 4.228732 1.082592 4.592806 2.663919 0.000000 11 C 3.693342 3.962616 5.303410 4.633371 2.882410 12 H 2.135004 5.590393 4.304889 5.002403 4.641335 13 H 1.087670 5.935105 2.463463 4.306825 5.314670 14 H 4.615520 3.710838 6.008930 4.923544 2.681909 15 O 4.562796 3.731178 5.785106 4.784813 2.901606 16 O 6.347440 3.058878 6.850530 5.010682 2.942760 17 S 5.014058 2.811855 5.699922 4.209692 2.349816 18 H 4.934634 1.792966 5.556098 3.700532 1.085065 19 H 4.052878 5.024690 5.923644 5.576267 3.949685 11 12 13 14 15 11 C 0.000000 12 H 2.660317 0.000000 13 H 4.591038 2.495356 0.000000 14 H 1.083915 3.719293 5.570510 0.000000 15 O 2.077547 3.949458 5.468119 2.207351 0.000000 16 O 4.146796 6.298918 7.357849 3.691626 2.598285 17 S 3.102602 4.963800 5.993370 2.986025 1.453907 18 H 2.706140 4.939989 6.016106 2.111730 2.876942 19 H 1.083778 2.462784 4.774958 1.811190 2.489927 16 17 18 19 16 O 0.000000 17 S 1.427856 0.000000 18 H 2.809558 2.522139 0.000000 19 H 4.849192 3.796440 3.734205 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.718904 -1.139323 -0.451332 2 6 0 -1.565886 -1.555268 0.124462 3 6 0 -0.584794 -0.606599 0.646328 4 6 0 -0.885334 0.815366 0.513886 5 6 0 -2.130272 1.197523 -0.143335 6 6 0 -3.010516 0.271922 -0.593013 7 1 0 0.889080 -2.096055 1.125645 8 1 0 -3.458073 -1.848522 -0.824313 9 1 0 -1.337459 -2.614461 0.235850 10 6 0 0.631258 -1.044799 1.105781 11 6 0 0.042983 1.765450 0.851387 12 1 0 -2.327523 2.265070 -0.247871 13 1 0 -3.947427 0.553484 -1.068349 14 1 0 0.867307 1.592231 1.533558 15 8 0 1.459492 1.186581 -0.553824 16 8 0 3.254981 -0.651357 -0.167450 17 16 0 1.984156 -0.168431 -0.603979 18 1 0 1.246986 -0.469298 1.789187 19 1 0 -0.066384 2.805011 0.565160 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0111515 0.6907932 0.5919095 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.137982999281 -2.153008075734 -0.852894605132 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -2.959096191937 -2.939030261597 0.235199399311 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.105099763645 -1.146305749813 1.221382662929 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.673039433254 1.540818087912 0.971104440743 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -4.025630465339 2.262991122516 -0.270864837119 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -5.689050768335 0.513858548877 -1.120631317875 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 1.680116926784 -3.960970578983 2.127159892045 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -6.534810935100 -3.493199614848 -1.557726701013 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -2.527431387273 -4.940614857560 0.445692619338 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 1.192904844930 -1.974383912563 2.089624143349 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 0.081226652206 3.336217611157 1.608888381578 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -4.398380346517 4.280362636563 -0.468409117036 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -7.459556817623 1.045933159336 -2.018887545488 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 1.638971884304 3.008879743392 2.898005255141 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O15 Shell 15 SP 6 bf 39 - 42 2.758039306824 2.242313630378 -1.046574932279 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O16 Shell 16 SP 6 bf 43 - 46 6.151022414652 -1.230886828180 -0.316433856790 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom S17 Shell 17 SPD 6 bf 47 - 55 3.749511894339 -0.318287970157 -1.141355302915 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom H18 Shell 18 S 6 bf 56 - 56 2.356462638397 -0.886844609914 3.381074103970 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -0.125447296278 5.300703002407 1.067997045534 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3098736277 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: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_3\Diels_Alder\TS_exo\aoz15_ex_3_exo_TS_PM6_level.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372776508829E-02 A.U. after 2 cycles NFock= 1 Conv=0.12D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.22D-01 Max=4.71D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.14D-02 Max=7.46D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.85D-02 Max=2.64D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.45D-03 Max=6.23D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.60D-03 Max=1.94D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.96D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.57D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.49D-05 Max=4.42D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 59 RMS=1.14D-05 Max=1.01D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.59D-06 Max=2.20D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=5.79D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.03D-07 Max=7.17D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.87D-08 Max=1.55D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.87D-09 Max=3.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 108.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16876 -1.10166 -1.08060 -1.01844 -0.99242 Alpha occ. eigenvalues -- -0.90567 -0.84888 -0.77588 -0.74766 -0.71678 Alpha occ. eigenvalues -- -0.63684 -0.61352 -0.59374 -0.56140 -0.54490 Alpha occ. eigenvalues -- -0.54018 -0.53150 -0.51863 -0.51310 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45779 -0.44368 -0.43620 -0.42763 Alpha occ. eigenvalues -- -0.40140 -0.38039 -0.34389 -0.31284 Alpha virt. eigenvalues -- -0.03880 -0.01314 0.02282 0.03064 0.04072 Alpha virt. eigenvalues -- 0.08867 0.10091 0.13866 0.14013 0.15608 Alpha virt. eigenvalues -- 0.16550 0.17961 0.18552 0.18988 0.20317 Alpha virt. eigenvalues -- 0.20571 0.20986 0.21090 0.21238 0.21971 Alpha virt. eigenvalues -- 0.22124 0.22270 0.23447 0.27921 0.28862 Alpha virt. eigenvalues -- 0.29451 0.29985 0.33106 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16876 -1.10166 -1.08060 -1.01844 -0.99242 1 1 C 1S 0.00813 0.29034 -0.16799 0.37553 -0.14888 2 1PX 0.00530 0.08266 -0.03738 0.01596 -0.09561 3 1PY 0.00229 0.06401 -0.03372 0.06206 0.10137 4 1PZ 0.00229 0.04143 -0.01943 0.00852 -0.04709 5 2 C 1S 0.02040 0.31346 -0.15246 0.15304 -0.36896 6 1PX 0.01009 -0.00933 0.02576 -0.16206 -0.04618 7 1PY 0.00876 0.11231 -0.04618 0.01503 -0.01340 8 1PZ 0.00327 -0.00475 0.01080 -0.07970 -0.02226 9 3 C 1S 0.06738 0.38685 -0.10633 -0.27092 -0.31985 10 1PX 0.02932 -0.04236 0.05032 -0.15111 -0.04392 11 1PY 0.00786 0.04435 0.00582 -0.07189 0.19086 12 1PZ -0.00164 -0.03434 0.01766 -0.06428 -0.00616 13 4 C 1S 0.04696 0.38657 -0.09411 -0.29626 0.27740 14 1PX 0.02073 -0.01402 0.05366 -0.17129 -0.05058 15 1PY -0.01159 -0.05880 0.02787 -0.02850 0.20613 16 1PZ 0.00198 -0.02346 0.01598 -0.07354 -0.03550 17 5 C 1S 0.01232 0.31326 -0.14652 0.12573 0.39195 18 1PX 0.00713 0.03502 0.00814 -0.14050 0.02505 19 1PY -0.00486 -0.10194 0.05339 -0.09069 0.00507 20 1PZ 0.00258 0.01687 0.00181 -0.06994 0.01298 21 6 C 1S 0.00690 0.28442 -0.16349 0.35599 0.19458 22 1PX 0.00474 0.10050 -0.04692 0.03776 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0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.852232 Mulliken charges: 1 1 C -0.055146 2 C -0.259754 3 C 0.204434 4 C -0.142475 5 C -0.069815 6 C -0.221117 7 H 0.176672 8 H 0.141272 9 H 0.160579 10 C -0.543355 11 C -0.089291 12 H 0.143323 13 H 0.154480 14 H 0.147594 15 O -0.638720 16 O -0.633080 17 S 1.198075 18 H 0.178557 19 H 0.147768 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086125 2 C -0.099175 3 C 0.204434 4 C -0.142475 5 C 0.073508 6 C -0.066637 10 C -0.188126 11 C 0.206070 15 O -0.638720 16 O -0.633080 17 S 1.198075 APT charges: 1 1 C 0.118444 2 C -0.407660 3 C 0.488679 4 C -0.430034 5 C 0.039142 6 C -0.438897 7 H 0.227712 8 H 0.172894 9 H 0.183921 10 C -0.885247 11 C 0.039181 12 H 0.161253 13 H 0.200992 14 H 0.129431 15 O -0.536391 16 O -0.835674 17 S 1.399697 18 H 0.186772 19 H 0.185767 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.291337 2 C -0.223739 3 C 0.488679 4 C -0.430034 5 C 0.200396 6 C -0.237904 10 C -0.470763 11 C 0.354380 15 O -0.536391 16 O -0.835674 17 S 1.399697 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8178 Y= 0.5585 Z= -0.3824 Tot= 2.8980 N-N= 3.373098736277D+02 E-N=-6.031368839337D+02 KE=-3.430461393759D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168764 -0.903603 2 O -1.101660 -1.079752 3 O -1.080598 -0.893153 4 O -1.018436 -1.014077 5 O -0.992418 -1.003333 6 O -0.905666 -0.908849 7 O -0.848881 -0.859789 8 O -0.775878 -0.777235 9 O -0.747664 -0.660340 10 O -0.716784 -0.679467 11 O -0.636841 -0.621375 12 O -0.613519 -0.578990 13 O -0.593744 -0.609630 14 O -0.561402 -0.453600 15 O -0.544897 -0.420570 16 O -0.540176 -0.425855 17 O -0.531505 -0.525533 18 O -0.518632 -0.427150 19 O -0.513100 -0.530796 20 O -0.496810 -0.469566 21 O -0.481658 -0.445796 22 O -0.457789 -0.442626 23 O -0.443678 -0.332495 24 O -0.436200 -0.436579 25 O -0.427633 -0.277604 26 O -0.401398 -0.384090 27 O -0.380394 -0.366208 28 O -0.343887 -0.288611 29 O -0.312840 -0.335635 30 V -0.038800 -0.289088 31 V -0.013141 -0.177876 32 V 0.022816 -0.163336 33 V 0.030644 -0.239096 34 V 0.040722 -0.195848 35 V 0.088671 -0.205787 36 V 0.100913 -0.068959 37 V 0.138655 -0.214492 38 V 0.140127 -0.210256 39 V 0.156075 -0.225793 40 V 0.165502 -0.197083 41 V 0.179605 -0.216201 42 V 0.185525 -0.207824 43 V 0.189878 -0.214380 44 V 0.203165 -0.217385 45 V 0.205709 -0.239002 46 V 0.209857 -0.244528 47 V 0.210896 -0.255936 48 V 0.212379 -0.238403 49 V 0.219712 -0.221992 50 V 0.221240 -0.212571 51 V 0.222698 -0.224477 52 V 0.234473 -0.256056 53 V 0.279210 -0.063793 54 V 0.288615 -0.119634 55 V 0.294505 -0.095710 56 V 0.299852 -0.102744 57 V 0.331059 -0.035806 Total kinetic energy from orbitals=-3.430461393759D+01 Exact polarizability: 159.934 -11.117 117.261 17.485 0.056 47.186 Approx polarizability: 127.230 -14.943 106.593 18.837 -1.835 37.923 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -351.1454 -1.1123 -0.2915 -0.0498 0.5948 0.9834 Low frequencies --- 2.0509 66.1180 95.9546 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2514683 37.3990652 41.2929322 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -351.1454 66.1179 95.9546 Red. masses -- 7.2549 7.5115 5.8427 Frc consts -- 0.5271 0.0193 0.0317 IR Inten -- 33.2975 3.0325 0.9213 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 -0.11 0.05 0.03 -0.22 -0.02 0.22 2 6 0.02 0.02 0.02 -0.04 0.01 -0.14 -0.18 -0.04 0.12 3 6 0.00 0.02 -0.06 -0.01 -0.03 -0.12 -0.06 -0.05 -0.09 4 6 0.02 -0.06 -0.06 -0.01 -0.01 -0.03 -0.02 -0.04 -0.13 5 6 0.05 -0.01 0.01 -0.10 0.03 0.16 0.01 -0.03 -0.17 6 6 0.01 -0.01 0.02 -0.16 0.06 0.21 -0.11 -0.02 0.03 7 1 0.14 0.06 -0.26 -0.04 -0.07 -0.18 -0.06 -0.07 -0.18 8 1 0.00 0.00 0.03 -0.14 0.08 0.04 -0.34 -0.01 0.43 9 1 0.00 0.02 0.03 0.00 0.01 -0.29 -0.24 -0.04 0.21 10 6 0.20 0.08 -0.27 -0.02 -0.07 -0.13 -0.04 -0.07 -0.15 11 6 0.31 -0.10 -0.29 0.03 -0.04 -0.10 -0.04 -0.05 -0.03 12 1 0.05 -0.01 0.02 -0.12 0.04 0.27 0.11 -0.03 -0.33 13 1 0.00 0.03 0.05 -0.23 0.09 0.38 -0.11 0.00 0.04 14 1 -0.02 -0.04 0.14 0.12 -0.06 -0.21 -0.12 -0.07 0.06 15 8 -0.23 0.06 0.24 -0.04 -0.11 -0.24 0.18 0.11 0.16 16 8 -0.02 0.05 0.02 0.12 0.22 0.34 0.09 -0.04 -0.03 17 16 -0.12 -0.04 0.11 0.13 -0.06 0.00 0.13 0.10 0.00 18 1 -0.04 -0.06 0.07 -0.03 -0.11 -0.08 -0.01 -0.09 -0.17 19 1 0.39 -0.14 -0.47 0.01 -0.03 -0.07 -0.01 -0.05 -0.02 4 5 6 A A A Frequencies -- 107.7083 158.2530 218.1672 Red. masses -- 5.0052 13.1348 5.5429 Frc consts -- 0.0342 0.1938 0.1554 IR Inten -- 3.9443 6.9471 38.7632 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 0.04 0.05 -0.05 0.08 0.02 -0.01 0.06 2 6 -0.13 -0.02 0.16 0.07 -0.05 0.03 0.03 0.05 0.09 3 6 -0.03 -0.08 0.08 0.10 -0.04 -0.05 0.05 0.10 -0.06 4 6 0.06 -0.06 0.06 0.11 -0.03 -0.01 -0.09 0.09 0.07 5 6 0.17 0.01 -0.11 0.11 -0.04 -0.02 -0.06 0.03 -0.03 6 6 0.14 0.07 -0.16 0.09 -0.05 0.04 0.03 -0.02 -0.10 7 1 -0.07 -0.15 -0.02 0.16 -0.04 -0.20 0.18 0.13 -0.37 8 1 -0.11 0.09 0.08 0.00 -0.05 0.16 0.01 -0.05 0.16 9 1 -0.27 -0.04 0.32 0.07 -0.05 0.05 0.02 0.06 0.21 10 6 -0.03 -0.14 0.02 0.11 -0.04 -0.13 0.18 0.13 -0.32 11 6 0.07 -0.10 0.12 0.07 -0.03 0.05 -0.18 0.11 0.22 12 1 0.29 0.02 -0.22 0.12 -0.04 -0.06 -0.09 0.02 -0.07 13 1 0.24 0.12 -0.33 0.08 -0.04 0.04 0.08 -0.07 -0.25 14 1 0.06 -0.16 0.12 0.11 -0.06 0.00 -0.12 0.06 0.13 15 8 -0.16 -0.04 -0.10 0.12 0.22 -0.12 -0.04 -0.13 0.09 16 8 0.03 0.25 0.04 -0.47 -0.23 0.49 0.04 0.00 0.08 17 16 -0.03 0.01 -0.06 -0.11 0.14 -0.18 0.01 -0.13 -0.06 18 1 0.06 -0.17 -0.05 0.17 -0.08 -0.15 0.15 0.08 -0.22 19 1 0.11 -0.09 0.17 0.04 -0.01 0.13 -0.22 0.13 0.33 7 8 9 A A A Frequencies -- 239.2539 291.7931 303.8754 Red. masses -- 3.7026 10.5276 10.9450 Frc consts -- 0.1249 0.5281 0.5955 IR Inten -- 8.2975 42.1144 109.5774 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.15 0.03 -0.01 -0.06 -0.01 -0.02 -0.01 2 6 -0.12 0.00 0.18 0.00 0.00 -0.01 -0.04 -0.02 0.05 3 6 -0.09 0.00 0.13 -0.05 0.02 0.06 0.01 -0.03 -0.03 4 6 -0.08 -0.01 0.12 -0.01 0.02 -0.06 0.04 -0.01 0.02 5 6 -0.12 -0.01 0.19 -0.03 0.00 -0.01 -0.01 -0.03 0.07 6 6 0.03 -0.01 -0.12 -0.05 -0.02 0.06 0.04 -0.02 -0.04 7 1 0.00 0.00 -0.16 -0.11 0.08 0.44 -0.03 -0.15 -0.33 8 1 0.13 -0.01 -0.33 0.10 -0.02 -0.19 -0.02 -0.02 0.00 9 1 -0.22 0.00 0.38 0.04 0.00 -0.05 -0.10 -0.03 0.16 10 6 0.00 0.00 -0.08 -0.09 0.06 0.19 0.05 -0.12 -0.18 11 6 0.03 -0.02 -0.14 0.07 -0.05 -0.06 -0.05 0.07 -0.01 12 1 -0.24 -0.01 0.42 -0.07 0.00 0.03 -0.05 -0.03 0.16 13 1 0.10 0.00 -0.25 -0.12 -0.03 0.18 0.08 0.00 -0.11 14 1 0.06 0.05 -0.14 -0.05 -0.10 0.09 0.14 0.13 -0.24 15 8 0.05 0.03 -0.01 0.26 0.00 0.39 0.47 0.19 -0.20 16 8 0.02 -0.06 0.03 0.00 0.31 0.11 0.01 0.23 -0.09 17 16 0.08 0.04 -0.04 -0.08 -0.16 -0.30 -0.25 -0.13 0.20 18 1 0.06 -0.04 -0.11 -0.02 0.23 -0.03 0.02 -0.30 0.02 19 1 0.06 -0.05 -0.28 0.23 -0.06 -0.18 -0.19 0.07 0.04 10 11 12 A A A Frequencies -- 348.0403 419.6558 436.5334 Red. masses -- 2.7364 2.6537 2.5805 Frc consts -- 0.1953 0.2754 0.2897 IR Inten -- 15.4856 4.4392 8.3169 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.01 0.07 -0.09 -0.06 -0.08 -0.05 0.15 2 6 -0.03 -0.03 0.00 0.03 0.04 0.07 0.08 0.02 -0.13 3 6 -0.05 -0.01 -0.04 -0.06 0.15 0.03 -0.03 0.07 -0.01 4 6 -0.06 -0.02 -0.02 0.00 0.15 -0.06 -0.08 0.07 0.14 5 6 -0.04 0.01 0.00 -0.04 0.01 -0.08 -0.06 -0.01 0.05 6 6 -0.02 -0.01 -0.03 -0.03 -0.10 0.08 0.07 -0.05 -0.12 7 1 0.21 0.29 0.20 -0.34 -0.14 -0.22 -0.13 -0.04 -0.13 8 1 -0.04 0.00 0.00 0.20 -0.14 -0.22 -0.21 -0.07 0.48 9 1 -0.04 -0.03 0.03 0.12 0.06 0.14 0.23 0.04 -0.29 10 6 0.03 0.24 0.01 -0.11 -0.08 -0.06 -0.08 -0.03 0.02 11 6 0.10 -0.21 0.11 0.13 -0.01 0.09 0.09 -0.01 -0.03 12 1 -0.05 0.01 0.03 -0.13 -0.02 -0.16 -0.08 -0.02 -0.02 13 1 -0.01 -0.01 -0.05 -0.14 -0.16 0.24 0.24 -0.07 -0.47 14 1 0.06 -0.48 0.10 0.04 -0.28 0.13 0.11 -0.08 -0.06 15 8 0.05 0.04 -0.09 -0.01 0.00 -0.03 0.02 0.01 0.00 16 8 0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 17 16 0.00 -0.01 0.02 0.00 0.01 0.01 0.01 0.00 -0.01 18 1 -0.14 0.46 0.00 0.06 -0.31 -0.04 -0.08 -0.15 0.11 19 1 0.29 -0.14 0.30 0.36 0.04 0.22 0.20 -0.02 -0.09 13 14 15 A A A Frequencies -- 448.2224 489.3730 558.2106 Red. masses -- 2.8231 4.8019 6.7803 Frc consts -- 0.3342 0.6776 1.2448 IR Inten -- 7.6227 0.5084 1.3798 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 0.12 0.16 0.08 -0.25 -0.04 -0.13 2 6 0.02 0.02 -0.06 0.13 0.14 0.06 -0.12 0.33 -0.05 3 6 -0.09 -0.02 0.22 0.18 0.02 0.08 0.15 0.05 0.05 4 6 -0.10 -0.03 0.19 -0.15 -0.07 -0.10 0.16 0.02 0.06 5 6 0.07 -0.02 -0.14 -0.18 0.06 -0.07 0.03 -0.35 0.02 6 6 -0.07 0.01 0.08 -0.17 0.08 -0.11 -0.24 -0.08 -0.12 7 1 0.14 0.05 -0.26 -0.03 -0.20 -0.05 0.13 0.00 0.11 8 1 0.11 0.02 -0.24 0.18 0.03 0.17 -0.10 -0.22 -0.05 9 1 0.16 0.01 -0.39 0.03 0.11 0.03 -0.13 0.31 0.00 10 6 0.05 0.04 -0.07 0.14 -0.15 0.09 0.15 0.00 0.09 11 6 -0.03 -0.03 -0.02 -0.07 -0.20 -0.04 0.12 0.08 0.09 12 1 0.30 -0.01 -0.52 -0.11 0.08 0.03 0.01 -0.33 0.05 13 1 -0.08 0.03 0.12 -0.18 -0.08 -0.14 -0.18 0.17 -0.07 14 1 -0.07 0.08 0.05 -0.15 -0.41 0.00 0.14 0.10 0.08 15 8 0.04 0.02 -0.04 0.02 0.02 -0.01 0.00 0.01 -0.01 16 8 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 17 16 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 18 1 0.05 -0.02 -0.01 0.28 -0.36 0.13 0.15 -0.01 0.10 19 1 0.05 -0.09 -0.29 0.11 -0.16 0.07 0.07 0.09 0.12 16 17 18 A A A Frequencies -- 707.5045 712.6370 747.3188 Red. masses -- 1.4182 1.7305 1.1262 Frc consts -- 0.4183 0.5178 0.3706 IR Inten -- 21.3660 0.6871 7.5043 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 -0.03 0.00 0.05 0.00 0.00 0.01 2 6 0.01 0.00 -0.03 0.00 -0.01 0.00 0.00 0.01 0.01 3 6 -0.05 -0.01 0.09 -0.07 -0.01 0.16 0.03 0.00 -0.05 4 6 0.05 -0.01 -0.11 0.07 0.00 -0.13 -0.02 0.01 0.05 5 6 0.01 0.00 0.02 -0.02 0.00 0.03 -0.01 0.00 0.01 6 6 0.03 0.00 -0.04 0.01 0.00 -0.03 -0.01 0.00 0.01 7 1 0.05 0.02 -0.14 -0.10 -0.02 0.15 -0.29 -0.09 0.62 8 1 -0.09 0.01 0.14 0.06 0.01 -0.12 0.05 0.00 -0.09 9 1 0.05 -0.01 -0.12 0.23 -0.01 -0.49 0.04 0.01 -0.08 10 6 0.01 0.01 -0.01 0.02 0.01 -0.05 0.00 -0.04 -0.04 11 6 -0.03 0.02 0.07 0.01 0.01 -0.02 0.00 0.00 0.01 12 1 -0.17 0.00 0.37 -0.04 0.00 0.09 0.05 0.00 -0.10 13 1 -0.03 0.01 0.08 0.10 0.00 -0.21 0.05 -0.01 -0.10 14 1 -0.41 0.08 0.52 0.20 -0.09 -0.27 -0.13 0.04 0.18 15 8 0.01 0.00 -0.03 -0.01 -0.01 0.02 0.00 0.01 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 18 1 0.02 -0.03 0.01 0.23 0.07 -0.29 0.29 0.19 -0.47 19 1 0.31 -0.08 -0.43 -0.23 0.11 0.45 0.15 -0.05 -0.24 19 20 21 A A A Frequencies -- 813.7754 822.3711 855.4782 Red. masses -- 1.2852 5.2361 2.8855 Frc consts -- 0.5014 2.0864 1.2442 IR Inten -- 51.7833 5.3648 28.4051 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.03 -0.21 -0.22 -0.12 0.04 0.04 0.02 2 6 -0.04 0.01 0.05 -0.09 0.19 -0.07 0.06 0.14 0.04 3 6 0.03 0.00 -0.05 0.09 0.04 0.07 -0.07 0.11 -0.04 4 6 0.01 0.00 -0.05 -0.11 -0.02 -0.04 -0.01 -0.13 -0.02 5 6 -0.03 0.02 0.06 0.03 0.22 -0.01 0.11 -0.10 0.05 6 6 0.00 -0.01 0.07 0.29 -0.09 0.12 0.05 -0.01 0.02 7 1 0.11 0.01 -0.15 -0.04 -0.06 0.08 -0.56 -0.04 0.05 8 1 0.21 0.00 -0.47 -0.33 -0.12 0.01 0.12 -0.05 0.04 9 1 0.11 0.01 -0.21 0.00 0.21 0.10 0.17 0.16 0.04 10 6 0.01 -0.01 0.03 0.14 -0.01 0.06 -0.11 0.09 -0.04 11 6 -0.02 0.01 0.01 -0.11 -0.10 -0.07 -0.07 -0.12 -0.01 12 1 0.14 0.01 -0.29 -0.14 0.17 0.01 0.18 -0.08 0.14 13 1 0.30 0.00 -0.53 0.19 0.03 0.31 0.08 0.11 0.05 14 1 -0.15 -0.02 0.17 -0.09 -0.25 -0.12 -0.13 0.14 0.11 15 8 0.00 0.01 -0.01 0.00 0.00 0.01 -0.03 0.12 -0.02 16 8 0.01 0.00 0.00 0.00 0.00 0.00 0.07 -0.04 0.02 17 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.03 18 1 -0.15 -0.08 0.23 0.34 -0.16 -0.01 -0.10 -0.18 0.15 19 1 0.10 -0.01 -0.08 -0.08 -0.06 0.07 -0.50 -0.13 0.03 22 23 24 A A A Frequencies -- 893.4376 897.8454 945.4934 Red. masses -- 4.4240 1.6048 1.5383 Frc consts -- 2.0806 0.7622 0.8102 IR Inten -- 83.9047 16.7537 6.3001 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.00 0.03 0.00 -0.07 0.03 0.02 -0.01 2 6 -0.06 -0.12 0.03 0.04 -0.04 -0.11 0.02 0.10 0.03 3 6 0.02 -0.05 0.00 -0.04 -0.01 0.08 -0.03 -0.02 0.02 4 6 -0.04 0.06 0.05 0.03 0.00 -0.06 -0.02 0.00 -0.01 5 6 -0.06 0.09 -0.07 -0.04 0.00 0.07 0.03 -0.04 0.05 6 6 -0.01 0.00 -0.07 -0.04 0.00 0.06 0.04 -0.02 0.00 7 1 0.03 -0.09 0.35 -0.10 -0.02 0.02 0.42 0.05 0.18 8 1 -0.08 0.06 -0.08 -0.20 0.03 0.33 0.02 -0.06 0.18 9 1 0.03 -0.13 -0.34 -0.31 -0.04 0.53 0.08 0.09 -0.02 10 6 0.10 -0.07 0.04 0.02 0.01 0.00 -0.05 -0.11 -0.05 11 6 0.06 0.11 0.02 0.00 0.03 0.00 -0.06 0.04 -0.06 12 1 -0.25 0.07 0.10 0.22 0.00 -0.42 0.10 -0.04 -0.12 13 1 -0.21 -0.10 0.26 0.16 0.01 -0.32 0.01 0.03 0.11 14 1 -0.05 0.10 0.16 -0.08 -0.04 0.08 -0.17 -0.38 0.02 15 8 -0.10 0.29 -0.03 -0.02 0.05 -0.01 -0.01 0.02 0.00 16 8 0.19 -0.09 0.06 0.04 -0.02 0.01 0.01 -0.01 0.00 17 16 -0.01 -0.09 -0.05 0.00 -0.02 -0.01 0.00 -0.01 0.00 18 1 -0.14 -0.12 0.31 0.15 -0.07 -0.06 -0.46 0.40 -0.05 19 1 -0.06 0.17 0.29 0.03 0.06 0.10 0.24 0.12 0.20 25 26 27 A A A Frequencies -- 955.6415 962.5777 985.6896 Red. masses -- 1.5446 1.5123 1.6817 Frc consts -- 0.8311 0.8256 0.9627 IR Inten -- 3.0093 1.4695 3.7689 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 -0.03 0.02 0.07 0.07 0.00 -0.14 2 6 0.04 0.08 -0.03 0.03 -0.02 -0.07 -0.05 -0.01 0.09 3 6 -0.03 -0.01 0.03 0.00 0.00 0.01 0.01 0.00 -0.02 4 6 0.03 -0.01 -0.01 -0.03 0.01 0.04 -0.01 0.00 0.02 5 6 -0.03 0.08 -0.07 0.09 -0.04 -0.10 0.04 -0.01 -0.07 6 6 -0.03 -0.02 0.05 -0.02 0.00 0.07 -0.06 0.00 0.12 7 1 0.31 0.04 0.12 -0.04 -0.01 0.00 -0.06 -0.01 0.02 8 1 0.10 -0.11 -0.01 0.15 0.04 -0.34 -0.30 0.01 0.57 9 1 -0.04 0.08 0.23 -0.20 -0.02 0.32 0.18 -0.01 -0.38 10 6 -0.02 -0.08 -0.03 0.00 0.01 0.00 0.01 0.01 0.00 11 6 0.06 -0.06 0.07 -0.04 0.04 -0.05 -0.01 0.01 -0.01 12 1 -0.21 0.06 0.16 -0.23 -0.03 0.55 -0.13 -0.01 0.28 13 1 0.10 -0.15 -0.28 0.18 0.08 -0.28 0.23 0.02 -0.43 14 1 0.21 0.45 -0.03 -0.08 -0.31 -0.06 -0.01 -0.05 -0.02 15 8 -0.01 0.02 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 16 8 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 17 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 -0.26 0.27 -0.07 0.07 -0.01 -0.05 -0.01 -0.05 0.07 19 1 -0.34 -0.14 -0.21 0.20 0.10 0.17 0.04 0.01 0.01 28 29 30 A A A Frequencies -- 1040.5041 1058.0228 1106.3742 Red. masses -- 1.3831 1.2670 1.7929 Frc consts -- 0.8823 0.8357 1.2930 IR Inten -- 122.6497 19.8014 4.0087 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.04 0.16 0.02 2 6 0.01 -0.01 -0.02 0.00 0.00 0.00 -0.03 0.06 -0.01 3 6 -0.02 0.00 0.04 0.00 0.00 -0.01 -0.01 -0.04 -0.01 4 6 0.00 0.00 0.00 -0.01 0.00 0.04 -0.02 0.03 -0.01 5 6 -0.01 0.01 -0.01 -0.01 0.02 -0.01 -0.01 -0.06 0.00 6 6 0.00 -0.01 0.00 -0.01 0.00 0.00 0.10 -0.13 0.05 7 1 -0.31 -0.08 0.54 0.11 0.02 -0.13 -0.05 0.00 -0.05 8 1 -0.01 0.02 -0.03 0.00 -0.01 0.00 -0.07 0.29 -0.03 9 1 -0.07 -0.02 0.07 0.01 0.00 0.01 -0.53 -0.07 -0.28 10 6 0.08 0.01 -0.09 -0.02 -0.01 0.03 0.00 0.02 0.01 11 6 0.01 0.02 -0.01 0.08 -0.01 -0.09 0.01 -0.01 0.01 12 1 -0.04 0.01 0.01 -0.03 0.01 0.02 -0.49 -0.18 -0.27 13 1 -0.01 -0.02 0.00 -0.01 -0.04 -0.02 0.04 -0.34 0.02 14 1 -0.07 0.02 0.10 -0.43 0.16 0.56 0.02 0.05 0.01 15 8 0.03 -0.05 -0.01 0.02 -0.03 -0.02 0.00 0.00 0.00 16 8 -0.07 0.03 -0.02 -0.04 0.02 -0.01 -0.01 0.00 0.00 17 16 0.03 0.02 0.00 0.01 0.00 0.01 0.00 0.00 0.00 18 1 -0.43 -0.20 0.55 0.11 0.06 -0.15 0.06 -0.02 -0.02 19 1 -0.06 0.04 0.11 -0.38 0.10 0.47 -0.05 -0.02 -0.02 31 32 33 A A A Frequencies -- 1166.9233 1178.5958 1194.4510 Red. masses -- 1.3697 11.5759 1.0587 Frc consts -- 1.0989 9.4741 0.8899 IR Inten -- 11.9588 266.7020 1.8169 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.01 -0.07 0.00 0.00 -0.01 0.00 -0.02 0.00 -0.01 3 6 0.02 0.08 0.02 0.01 0.02 0.01 0.01 0.04 0.01 4 6 -0.05 0.06 -0.04 0.00 0.04 0.01 0.03 -0.03 0.01 5 6 0.01 -0.07 0.01 0.00 -0.04 0.00 -0.01 -0.01 -0.01 6 6 0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 7 1 0.18 0.01 0.07 0.03 0.01 0.25 0.02 0.01 0.00 8 1 -0.34 0.45 -0.17 -0.13 0.19 -0.07 -0.36 0.48 -0.18 9 1 0.29 0.02 0.15 0.11 0.02 0.06 0.24 0.08 0.12 10 6 0.01 -0.05 0.00 0.01 0.00 -0.04 0.00 -0.01 0.00 11 6 0.00 -0.05 0.01 0.04 -0.05 -0.06 -0.01 0.00 0.00 12 1 -0.28 -0.13 -0.15 -0.18 -0.07 -0.10 0.27 0.05 0.14 13 1 0.13 0.53 0.07 0.05 0.21 0.02 -0.14 -0.63 -0.08 14 1 0.02 0.05 -0.01 -0.19 0.09 0.24 0.00 -0.04 -0.01 15 8 0.00 0.01 0.00 0.11 -0.30 -0.01 0.00 0.00 0.00 16 8 -0.02 0.01 -0.01 0.47 -0.18 0.16 0.00 0.00 0.00 17 16 0.01 -0.01 0.00 -0.29 0.24 -0.07 0.00 0.00 0.00 18 1 -0.04 0.05 -0.01 -0.11 -0.12 0.20 -0.03 0.03 -0.01 19 1 -0.16 -0.07 -0.08 -0.18 -0.02 0.14 0.03 0.00 0.01 34 35 36 A A A Frequencies -- 1271.4462 1301.9664 1322.5907 Red. masses -- 1.3234 1.1477 1.2029 Frc consts -- 1.2605 1.1462 1.2397 IR Inten -- 1.0070 27.0825 23.0372 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 0.00 0.04 0.00 0.02 0.02 0.01 2 6 -0.01 0.03 -0.01 -0.03 -0.02 -0.01 0.02 0.04 0.01 3 6 -0.04 -0.10 -0.03 -0.05 0.03 -0.02 -0.03 -0.06 -0.02 4 6 0.06 -0.07 0.04 -0.03 0.04 -0.02 -0.04 -0.03 -0.02 5 6 0.00 0.03 0.00 0.03 -0.03 0.02 -0.04 0.00 -0.02 6 6 -0.01 0.02 0.00 0.01 0.00 0.01 0.01 -0.06 0.01 7 1 -0.05 0.01 0.00 0.57 0.16 0.36 0.10 0.04 0.07 8 1 0.05 -0.05 0.03 0.13 -0.15 0.06 -0.08 0.14 -0.04 9 1 0.60 0.19 0.30 0.06 0.01 0.03 0.07 0.05 0.04 10 6 -0.01 0.03 0.00 -0.03 0.00 -0.01 -0.02 0.02 0.00 11 6 -0.01 0.03 -0.01 0.00 -0.01 0.01 -0.01 -0.01 -0.01 12 1 -0.57 -0.11 -0.29 0.12 0.00 0.06 0.21 0.05 0.11 13 1 -0.03 -0.08 -0.02 -0.02 -0.16 -0.01 0.08 0.23 0.04 14 1 -0.01 -0.08 -0.01 -0.01 -0.09 -0.01 0.12 0.61 -0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.11 -0.13 0.01 0.33 -0.51 0.10 0.11 -0.16 0.02 19 1 0.10 0.04 0.03 -0.15 -0.04 -0.09 0.52 0.14 0.33 37 38 39 A A A Frequencies -- 1359.6761 1382.1899 1448.1106 Red. masses -- 1.9047 1.9546 6.5224 Frc consts -- 2.0747 2.2001 8.0586 IR Inten -- 7.1977 14.5023 16.7435 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 -0.02 -0.01 0.14 -0.01 0.00 0.19 0.00 2 6 -0.08 -0.09 -0.04 -0.06 -0.01 -0.03 -0.18 -0.15 -0.09 3 6 0.04 0.09 0.03 -0.04 -0.09 -0.02 0.11 0.35 0.06 4 6 -0.08 0.06 -0.05 -0.07 0.07 -0.03 0.25 -0.28 0.12 5 6 0.10 -0.06 0.05 -0.05 -0.02 -0.03 -0.22 0.06 -0.12 6 6 0.03 0.07 0.01 0.04 -0.14 0.02 0.07 -0.18 0.03 7 1 -0.11 -0.07 -0.09 -0.24 -0.10 -0.15 0.22 0.09 0.10 8 1 0.28 -0.36 0.14 0.14 -0.09 0.07 0.29 -0.25 0.14 9 1 0.21 0.01 0.11 0.45 0.13 0.22 0.07 -0.02 0.04 10 6 0.06 -0.04 0.02 0.08 -0.02 0.04 -0.05 -0.02 -0.03 11 6 -0.04 -0.07 -0.01 0.06 0.05 0.03 -0.05 0.01 -0.02 12 1 -0.13 -0.09 -0.06 0.48 0.10 0.25 0.02 0.05 0.02 13 1 -0.08 -0.42 -0.04 0.09 0.15 0.05 0.15 0.39 0.08 14 1 0.06 0.45 -0.02 0.01 -0.20 0.02 -0.02 -0.12 -0.02 15 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 1 -0.13 0.23 -0.02 -0.04 0.17 -0.03 -0.06 0.04 0.00 19 1 0.27 0.03 0.20 -0.29 -0.03 -0.17 0.22 0.02 0.09 40 41 42 A A A Frequencies -- 1572.8268 1651.1295 1658.8678 Red. masses -- 8.3390 9.6261 9.8553 Frc consts -- 12.1541 15.4619 15.9788 IR Inten -- 140.2363 98.3549 18.0829 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.04 0.05 -0.04 0.00 -0.02 0.35 -0.24 0.17 2 6 -0.17 0.03 -0.08 -0.03 -0.02 -0.01 -0.32 0.13 -0.16 3 6 0.31 -0.25 0.13 0.44 -0.10 0.19 -0.21 0.05 -0.09 4 6 0.24 0.39 0.09 -0.37 -0.26 -0.15 -0.06 -0.09 -0.02 5 6 -0.15 -0.09 -0.07 -0.04 -0.08 -0.02 -0.25 -0.26 -0.13 6 6 0.07 0.07 0.03 0.10 0.12 0.05 0.20 0.37 0.10 7 1 -0.14 0.10 0.06 0.00 0.18 0.04 0.00 -0.09 -0.03 8 1 0.09 -0.02 0.04 0.05 -0.10 0.02 0.19 0.03 0.10 9 1 0.21 0.11 0.09 0.11 0.02 0.05 -0.09 0.16 -0.04 10 6 -0.20 0.14 -0.14 -0.32 0.12 -0.15 0.18 -0.06 0.08 11 6 -0.15 -0.25 -0.11 0.25 0.26 0.11 0.08 0.08 0.03 12 1 0.22 0.01 0.10 -0.07 -0.08 -0.02 -0.01 -0.18 0.00 13 1 0.07 0.08 0.03 0.06 -0.09 0.03 0.17 0.10 0.09 14 1 -0.22 0.06 0.04 0.19 -0.07 0.08 0.06 -0.02 0.03 15 8 -0.04 0.05 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 17 16 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 18 1 -0.15 -0.18 0.13 -0.15 -0.14 -0.05 0.10 0.07 0.04 19 1 -0.07 -0.18 0.02 -0.08 0.16 -0.08 0.00 0.05 -0.02 43 44 45 A A A Frequencies -- 1734.2847 2707.7650 2709.9329 Red. masses -- 9.6142 1.0962 1.0939 Frc consts -- 17.0374 4.7356 4.7332 IR Inten -- 48.6496 34.7905 63.5987 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 -0.14 0.18 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.39 0.07 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 0.02 0.05 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 0.25 0.17 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.28 -0.28 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.02 0.00 0.02 -0.08 0.00 -0.16 0.52 -0.03 8 1 -0.02 0.27 -0.01 0.00 0.00 0.00 0.01 0.01 0.01 9 1 0.04 0.18 0.02 0.00 0.01 0.00 0.01 -0.05 0.01 10 6 -0.02 0.01 -0.01 0.00 0.01 0.01 -0.03 -0.07 -0.04 11 6 0.01 0.02 0.01 -0.05 0.05 -0.05 -0.01 0.01 -0.01 12 1 -0.11 0.14 -0.05 -0.01 0.05 0.00 0.00 0.00 0.00 13 1 -0.09 0.25 -0.04 0.01 0.00 0.01 0.00 0.00 0.00 14 1 0.01 0.01 -0.01 0.59 -0.08 0.49 0.08 -0.01 0.07 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 0.01 0.01 -0.07 -0.06 -0.07 0.49 0.40 0.53 19 1 -0.01 0.02 0.00 0.03 -0.59 0.14 0.00 -0.09 0.02 46 47 48 A A A Frequencies -- 2743.8998 2746.8400 2756.4951 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7558 4.7993 IR Inten -- 62.6076 50.1719 71.8324 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.01 -0.04 -0.03 -0.02 -0.02 -0.02 -0.01 2 6 0.01 -0.02 0.00 -0.01 0.02 0.00 0.01 -0.06 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.05 0.00 0.01 -0.05 0.00 0.00 -0.01 0.00 6 6 -0.02 0.01 -0.01 -0.01 -0.01 0.00 0.03 -0.01 0.02 7 1 -0.01 0.02 0.00 0.00 0.00 0.00 0.02 -0.10 0.00 8 1 -0.35 -0.33 -0.17 0.45 0.43 0.23 0.25 0.23 0.12 9 1 -0.07 0.34 -0.04 0.08 -0.35 0.04 -0.17 0.75 -0.08 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 1 -0.12 0.67 -0.06 -0.11 0.62 -0.06 -0.02 0.11 -0.01 13 1 0.32 -0.09 0.16 0.06 -0.02 0.03 -0.40 0.12 -0.20 14 1 -0.04 0.01 -0.03 -0.04 0.01 -0.04 -0.05 0.01 -0.04 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 0.01 0.02 -0.02 -0.01 -0.02 0.06 0.06 0.07 19 1 0.00 0.01 0.00 0.00 -0.03 0.01 0.01 -0.08 0.02 49 50 51 A A A Frequencies -- 2761.2321 2765.5653 2775.9942 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7464 4.8425 4.7895 IR Inten -- 225.2073 209.5230 111.8412 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 -0.02 -0.01 -0.01 -0.01 -0.01 0.00 2 6 0.00 -0.01 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.01 0.00 6 6 -0.01 0.00 -0.01 -0.05 0.01 -0.03 -0.01 0.00 0.00 7 1 -0.03 0.11 0.00 0.06 -0.23 0.00 -0.19 0.76 -0.01 8 1 0.13 0.13 0.07 0.22 0.21 0.11 0.08 0.08 0.04 9 1 -0.04 0.19 -0.02 -0.05 0.25 -0.03 -0.04 0.17 -0.02 10 6 0.00 -0.01 0.00 -0.01 0.01 -0.01 0.04 -0.04 0.03 11 6 -0.03 -0.05 -0.01 0.01 0.01 0.00 0.01 0.01 0.00 12 1 0.01 -0.04 0.00 0.05 -0.30 0.03 0.01 -0.08 0.01 13 1 0.18 -0.05 0.09 0.65 -0.19 0.33 0.11 -0.03 0.05 14 1 0.44 -0.10 0.37 -0.13 0.03 -0.11 -0.10 0.02 -0.09 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 -0.03 -0.04 0.09 0.09 0.10 -0.29 -0.28 -0.33 19 1 -0.07 0.69 -0.19 0.02 -0.21 0.06 0.02 -0.17 0.05 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.367092612.563733049.01562 X 0.99981 0.00227 0.01922 Y -0.00237 0.99999 0.00494 Z -0.01921 -0.00498 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09652 0.03315 0.02841 Rotational constants (GHZ): 2.01115 0.69079 0.59191 1 imaginary frequencies ignored. Zero-point vibrational energy 346298.6 (Joules/Mol) 82.76736 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.13 138.06 154.97 227.69 313.89 (Kelvin) 344.23 419.82 437.21 500.75 603.79 628.07 644.89 704.10 803.14 1017.94 1025.32 1075.22 1170.84 1183.21 1230.84 1285.46 1291.80 1360.35 1374.95 1384.93 1418.19 1497.05 1522.26 1591.82 1678.94 1695.73 1718.55 1829.33 1873.24 1902.91 1956.27 1988.66 2083.51 2262.94 2375.60 2386.74 2495.25 3895.86 3898.98 3947.85 3952.09 3965.98 3972.79 3979.03 3994.03 Zero-point correction= 0.131898 (Hartree/Particle) Thermal correction to Energy= 0.142126 Thermal correction to Enthalpy= 0.143070 Thermal correction to Gibbs Free Energy= 0.095802 Sum of electronic and zero-point Energies= 0.128170 Sum of electronic and thermal Energies= 0.138399 Sum of electronic and thermal Enthalpies= 0.139343 Sum of electronic and thermal Free Energies= 0.092075 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.186 38.224 99.484 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.348 Vibrational 87.408 32.263 27.871 Vibration 1 0.598 1.970 4.266 Vibration 2 0.603 1.952 3.535 Vibration 3 0.606 1.943 3.310 Vibration 4 0.621 1.893 2.571 Vibration 5 0.646 1.813 1.974 Vibration 6 0.657 1.780 1.808 Vibration 7 0.687 1.689 1.464 Vibration 8 0.695 1.666 1.395 Vibration 9 0.726 1.579 1.175 Vibration 10 0.782 1.428 0.893 Vibration 11 0.797 1.391 0.838 Vibration 12 0.807 1.365 0.801 Vibration 13 0.845 1.274 0.685 Vibration 14 0.914 1.122 0.527 Q Log10(Q) Ln(Q) Total Bot 0.859172D-44 -44.065920 -101.465531 Total V=0 0.400780D+17 16.602906 38.229605 Vib (Bot) 0.104863D-57 -57.979379 -133.502454 Vib (Bot) 1 0.312092D+01 0.494282 1.138126 Vib (Bot) 2 0.214044D+01 0.330503 0.761011 Vib (Bot) 3 0.190246D+01 0.279315 0.643146 Vib (Bot) 4 0.127817D+01 0.106587 0.245427 Vib (Bot) 5 0.907355D+00 -0.042223 -0.097221 Vib (Bot) 6 0.819830D+00 -0.086276 -0.198659 Vib (Bot) 7 0.654731D+00 -0.183937 -0.423531 Vib (Bot) 8 0.624466D+00 -0.204491 -0.470858 Vib (Bot) 9 0.530783D+00 -0.275083 -0.633403 Vib (Bot) 10 0.418523D+00 -0.378281 -0.871023 Vib (Bot) 11 0.397099D+00 -0.401101 -0.923569 Vib (Bot) 12 0.383146D+00 -0.416636 -0.959340 Vib (Bot) 13 0.338998D+00 -0.469802 -1.081760 Vib (Bot) 14 0.278915D+00 -0.554528 -1.276849 Vib (V=0) 0.489156D+03 2.689447 6.192682 Vib (V=0) 1 0.366071D+01 0.563566 1.297658 Vib (V=0) 2 0.269806D+01 0.431052 0.992534 Vib (V=0) 3 0.246706D+01 0.392180 0.903029 Vib (V=0) 4 0.187248D+01 0.272418 0.627265 Vib (V=0) 5 0.153600D+01 0.186391 0.429181 Vib (V=0) 6 0.146027D+01 0.164433 0.378622 Vib (V=0) 7 0.132382D+01 0.121828 0.280518 Vib (V=0) 8 0.129997D+01 0.113935 0.262344 Vib (V=0) 9 0.122920D+01 0.089622 0.206362 Vib (V=0) 10 0.115204D+01 0.061469 0.141538 Vib (V=0) 11 0.113850D+01 0.056335 0.129715 Vib (V=0) 12 0.112992D+01 0.053048 0.122148 Vib (V=0) 13 0.110409D+01 0.043003 0.099018 Vib (V=0) 14 0.107253D+01 0.030410 0.070023 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.957072D+06 5.980945 13.771634 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005959 -0.000006895 0.000002885 2 6 -0.000008831 -0.000003615 -0.000008864 3 6 0.000035982 -0.000014109 0.000008569 4 6 0.000011713 0.000022411 0.000006218 5 6 -0.000006101 -0.000001933 -0.000005429 6 6 0.000001498 0.000008547 0.000000396 7 1 0.000008158 0.000009867 -0.000010339 8 1 -0.000000267 -0.000000003 0.000000254 9 1 0.000000139 0.000000126 0.000000234 10 6 -0.000032306 0.000009890 0.000007537 11 6 -0.000027852 -0.000004771 0.000010885 12 1 0.000000001 0.000000039 0.000000106 13 1 0.000000101 -0.000000103 0.000000104 14 1 0.000002113 -0.000001111 -0.000004073 15 8 0.000022379 -0.000022025 -0.000013272 16 8 -0.000004685 0.000002342 -0.000007634 17 16 -0.000013534 0.000002839 0.000026334 18 1 0.000006837 -0.000001612 -0.000014711 19 1 -0.000001302 0.000000115 0.000000799 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035982 RMS 0.000011441 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000051629 RMS 0.000013162 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 --- -0.04656 0.00553 0.00701 0.00865 0.01086 Eigenvalues --- 0.01497 0.01725 0.01966 0.02277 0.02299 Eigenvalues --- 0.02519 0.02689 0.02820 0.03043 0.03252 Eigenvalues --- 0.03491 0.06190 0.07600 0.07984 0.08864 Eigenvalues --- 0.09857 0.10363 0.10808 0.10943 0.11154 Eigenvalues --- 0.11248 0.13809 0.14800 0.14982 0.16397 Eigenvalues --- 0.19355 0.22325 0.25536 0.26235 0.26445 Eigenvalues --- 0.26656 0.27211 0.27428 0.27736 0.28040 Eigenvalues --- 0.30872 0.40264 0.41078 0.43436 0.45172 Eigenvalues --- 0.49205 0.62171 0.64063 0.67299 0.70975 Eigenvalues --- 0.92124 Eigenvectors required to have negative eigenvalues: R16 D20 D25 D18 D28 1 -0.69476 0.31215 -0.28437 0.25517 -0.24051 R18 R19 A29 R7 R9 1 -0.16530 0.16032 -0.14732 0.12455 0.11182 Angle between quadratic step and forces= 72.89 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019355 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55917 0.00000 0.00000 0.00001 0.00001 2.55917 R2 2.73634 0.00001 0.00000 -0.00001 -0.00001 2.73633 R3 2.06010 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76111 0.00001 0.00000 -0.00001 -0.00001 2.76110 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75787 0.00000 0.00000 -0.00002 -0.00002 2.75785 R7 2.59237 -0.00003 0.00000 0.00003 0.00003 2.59240 R8 2.75658 0.00000 0.00000 -0.00001 -0.00001 2.75657 R9 2.58992 -0.00003 0.00000 0.00001 0.00001 2.58993 R10 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.04580 -0.00001 0.00000 0.00000 0.00000 2.04580 R14 2.05048 -0.00001 0.00000 0.00001 0.00001 2.05049 R15 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R16 3.92600 0.00001 0.00000 0.00003 0.00003 3.92602 R17 2.04804 0.00000 0.00000 0.00000 0.00000 2.04805 R18 4.17129 0.00000 0.00000 -0.00017 -0.00017 4.17112 R19 2.74749 -0.00001 0.00000 0.00004 0.00004 2.74753 R20 2.69826 -0.00001 0.00000 0.00002 0.00002 2.69828 A1 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12110 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.12249 0.00000 0.00000 -0.00001 -0.00001 2.12249 A5 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A6 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 A7 2.05097 0.00000 0.00000 0.00001 0.00001 2.05097 A8 2.10302 0.00001 0.00000 0.00001 0.00001 2.10303 A9 2.12255 -0.00002 0.00000 -0.00003 -0.00003 2.12252 A10 2.06224 0.00000 0.00000 0.00000 0.00000 2.06225 A11 2.11018 -0.00003 0.00000 -0.00002 -0.00002 2.11016 A12 2.10298 0.00003 0.00000 0.00001 0.00001 2.10299 A13 2.12387 0.00000 0.00000 0.00000 0.00000 2.12387 A14 2.04201 0.00000 0.00000 0.00000 0.00000 2.04202 A15 2.11725 0.00000 0.00000 0.00000 0.00000 2.11725 A16 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A17 2.05842 0.00000 0.00000 0.00000 0.00000 2.05843 A18 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.12638 0.00001 0.00000 0.00000 0.00000 2.12638 A20 2.14664 0.00001 0.00000 0.00000 0.00000 2.14664 A21 1.94801 -0.00001 0.00000 -0.00004 -0.00004 1.94797 A22 2.16437 0.00000 0.00000 0.00001 0.00001 2.16438 A23 1.67308 -0.00005 0.00000 -0.00004 -0.00004 1.67305 A24 2.13123 0.00001 0.00000 -0.00001 -0.00001 2.13122 A25 1.97822 -0.00001 0.00000 0.00000 0.00000 1.97823 A26 1.72889 0.00004 0.00000 0.00014 0.00014 1.72903 A27 2.12828 -0.00003 0.00000 -0.00005 -0.00005 2.12823 A28 1.87623 -0.00002 0.00000 0.00001 0.00001 1.87624 A29 2.24701 0.00000 0.00000 -0.00004 -0.00004 2.24697 D1 0.02012 0.00000 0.00000 0.00001 0.00001 0.02013 D2 3.14134 0.00001 0.00000 0.00000 0.00000 3.14134 D3 -3.12235 0.00000 0.00000 0.00001 0.00001 -3.12234 D4 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D5 -0.00485 0.00000 0.00000 0.00000 0.00000 -0.00484 D6 3.13481 0.00000 0.00000 0.00000 0.00000 3.13481 D7 3.13758 0.00000 0.00000 0.00000 0.00000 3.13759 D8 -0.00595 0.00000 0.00000 0.00000 0.00000 -0.00595 D9 -0.01002 0.00000 0.00000 -0.00002 -0.00002 -0.01004 D10 -3.02990 0.00001 0.00000 0.00007 0.00007 -3.02983 D11 -3.13209 0.00000 0.00000 -0.00002 -0.00002 -3.13211 D12 0.13122 0.00001 0.00000 0.00008 0.00008 0.13130 D13 -0.01410 -0.00001 0.00000 0.00003 0.00003 -0.01407 D14 -3.02260 0.00000 0.00000 0.00011 0.00011 -3.02249 D15 3.00433 -0.00001 0.00000 -0.00007 -0.00007 3.00427 D16 -0.00417 -0.00001 0.00000 0.00002 0.00002 -0.00415 D17 -0.03362 0.00001 0.00000 0.00003 0.00003 -0.03359 D18 -2.77240 -0.00002 0.00000 0.00015 0.00015 -2.77225 D19 -3.04842 0.00002 0.00000 0.00012 0.00012 -3.04830 D20 0.49598 -0.00001 0.00000 0.00025 0.00025 0.49622 D21 0.02955 0.00001 0.00000 -0.00001 -0.00001 0.02953 D22 -3.12320 0.00000 0.00000 -0.00001 -0.00001 -3.12322 D23 3.03862 0.00000 0.00000 -0.00010 -0.00010 3.03852 D24 -0.11413 -0.00001 0.00000 -0.00010 -0.00010 -0.11423 D25 -0.39419 0.00000 0.00000 -0.00009 -0.00009 -0.39428 D26 1.07913 -0.00004 0.00000 -0.00024 -0.00024 1.07889 D27 2.90390 -0.00002 0.00000 -0.00010 -0.00010 2.90380 D28 2.88359 0.00001 0.00000 0.00000 0.00000 2.88359 D29 -1.92628 -0.00003 0.00000 -0.00015 -0.00015 -1.92643 D30 -0.10150 -0.00001 0.00000 -0.00001 -0.00001 -0.10151 D31 -0.02043 0.00000 0.00000 0.00000 0.00000 -0.02043 D32 3.12318 0.00000 0.00000 0.00000 0.00000 3.12319 D33 3.13280 0.00000 0.00000 0.00000 0.00000 3.13280 D34 -0.00677 0.00000 0.00000 0.00000 0.00000 -0.00677 D35 -0.98861 0.00001 0.00000 0.00015 0.00015 -0.98845 D36 3.13246 0.00000 0.00000 0.00015 0.00015 3.13261 D37 -1.81991 -0.00001 0.00000 -0.00050 -0.00050 -1.82042 D38 -1.33141 -0.00001 0.00000 -0.00045 -0.00045 -1.33185 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000769 0.001800 YES RMS Displacement 0.000194 0.001200 YES Predicted change in Energy=-1.624078D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3718 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3705 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0877 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0826 -DE/DX = 0.0 ! ! R14 R(10,18) 1.0851 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0839 -DE/DX = 0.0 ! ! R16 R(11,15) 2.0775 -DE/DX = 0.0 ! ! R17 R(11,19) 1.0838 -DE/DX = 0.0 ! ! R18 R(14,15) 2.2074 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4539 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8243 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5299 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6458 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6098 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3786 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0019 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5117 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.494 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.6131 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1579 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.9044 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4918 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6888 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9988 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3092 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1832 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.939 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8777 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.8325 -DE/DX = 0.0 ! ! A20 A(3,10,18) 122.9936 -DE/DX = 0.0 ! ! A21 A(7,10,18) 111.6129 -DE/DX = 0.0 ! ! A22 A(4,11,14) 124.009 -DE/DX = 0.0 ! ! A23 A(4,11,15) 95.8606 -DE/DX = -0.0001 ! ! A24 A(4,11,19) 122.1105 -DE/DX = 0.0 ! ! A25 A(14,11,19) 113.3439 -DE/DX = 0.0 ! ! A26 A(15,11,19) 99.058 -DE/DX = 0.0 ! ! A27 A(11,15,17) 121.9417 -DE/DX = 0.0 ! ! A28 A(14,15,17) 107.5 -DE/DX = 0.0 ! ! A29 A(15,17,16) 128.7442 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.1527 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.9853 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -178.8973 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0647 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2777 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.6112 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7704 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.3407 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.5741 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -173.6004 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.4556 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 7.5182 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8077 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -173.1822 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 172.1356 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -0.2389 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -1.926 -DE/DX = 0.0 ! ! D18 D(2,3,10,18) -158.8469 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -174.6616 -DE/DX = 0.0 ! ! D20 D(4,3,10,18) 28.4175 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.6929 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -178.9464 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 174.1001 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -6.5392 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -22.5854 -DE/DX = 0.0 ! ! D26 D(3,4,11,15) 61.8294 -DE/DX = 0.0 ! ! D27 D(3,4,11,19) 166.3815 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 165.2178 -DE/DX = 0.0 ! ! D29 D(5,4,11,15) -110.3675 -DE/DX = 0.0 ! ! D30 D(5,4,11,19) -5.8154 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.1703 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 178.9452 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.4964 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.3881 -DE/DX = 0.0 ! ! D35 D(4,11,15,17) -56.6431 -DE/DX = 0.0 ! ! D36 D(19,11,15,17) 179.4767 -DE/DX = 0.0 ! ! D37 D(11,15,17,16) -104.2734 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 25 15:47:37 2018.