Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9452. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 08-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3 \ALT Xylylene SO2- Product 1 EXO\hnt14_ALTEXOtsPM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -1.63185 -0.03563 -0.44258 O -0.76464 0.80681 -1.2418 O -2.05333 -1.38643 -0.56566 C 1.43009 -0.07624 -0.39291 C 0.74655 -0.83109 0.69067 C -0.20244 -0.05287 1.51371 C -0.11774 1.31403 1.5816 C 0.52388 2.04339 0.53476 C 1.02806 1.34596 -0.53784 C 2.36743 -0.60464 -1.19276 C 0.97878 -2.12866 0.9425 H -0.7784 -0.61662 2.24851 H -0.63375 1.87112 2.36399 H 0.47086 3.12718 0.53095 H 1.34379 1.85695 -1.44894 H 2.71162 -1.62645 -1.11546 H 1.67322 -2.73301 0.37788 H 2.8558 -0.05239 -1.98268 H 0.48267 -2.67908 1.72842 Add virtual bond connecting atoms C9 and O2 Dist= 3.78D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4493 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4204 calculate D2E/DX2 analytically ! ! R3 R(2,9) 2.0 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.487 calculate D2E/DX2 analytically ! ! R5 R(4,9) 1.485 calculate D2E/DX2 analytically ! ! R6 R(4,10) 1.3407 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.4777 calculate D2E/DX2 analytically ! ! R8 R(5,11) 1.342 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.3712 calculate D2E/DX2 analytically ! ! R10 R(6,12) 1.0906 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.4281 calculate D2E/DX2 analytically ! ! R12 R(7,13) 1.0903 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.3752 calculate D2E/DX2 analytically ! ! R14 R(8,14) 1.0851 calculate D2E/DX2 analytically ! ! R15 R(9,15) 1.0913 calculate D2E/DX2 analytically ! ! R16 R(10,16) 1.081 calculate D2E/DX2 analytically ! ! R17 R(10,18) 1.0805 calculate D2E/DX2 analytically ! ! R18 R(11,17) 1.0799 calculate D2E/DX2 analytically ! ! R19 R(11,19) 1.0802 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 133.0449 calculate D2E/DX2 analytically ! ! A2 A(1,2,9) 119.93 calculate D2E/DX2 analytically ! ! A3 A(5,4,9) 115.647 calculate D2E/DX2 analytically ! ! A4 A(5,4,10) 123.782 calculate D2E/DX2 analytically ! ! A5 A(9,4,10) 120.5632 calculate D2E/DX2 analytically ! ! A6 A(4,5,6) 115.7053 calculate D2E/DX2 analytically ! ! A7 A(4,5,11) 123.2305 calculate D2E/DX2 analytically ! ! A8 A(6,5,11) 121.0514 calculate D2E/DX2 analytically ! ! A9 A(5,6,7) 120.8568 calculate D2E/DX2 analytically ! ! A10 A(5,6,12) 116.2433 calculate D2E/DX2 analytically ! ! A11 A(7,6,12) 120.9669 calculate D2E/DX2 analytically ! ! A12 A(6,7,8) 120.0378 calculate D2E/DX2 analytically ! ! A13 A(6,7,13) 121.0405 calculate D2E/DX2 analytically ! ! A14 A(8,7,13) 118.5348 calculate D2E/DX2 analytically ! ! A15 A(7,8,9) 118.5187 calculate D2E/DX2 analytically ! ! A16 A(7,8,14) 119.3877 calculate D2E/DX2 analytically ! ! A17 A(9,8,14) 121.4487 calculate D2E/DX2 analytically ! ! A18 A(2,9,4) 91.0795 calculate D2E/DX2 analytically ! ! A19 A(2,9,8) 94.7393 calculate D2E/DX2 analytically ! ! A20 A(2,9,15) 95.2612 calculate D2E/DX2 analytically ! ! A21 A(4,9,8) 120.5869 calculate D2E/DX2 analytically ! ! A22 A(4,9,15) 116.8457 calculate D2E/DX2 analytically ! ! A23 A(8,9,15) 121.3185 calculate D2E/DX2 analytically ! ! A24 A(4,10,16) 123.5374 calculate D2E/DX2 analytically ! ! A25 A(4,10,18) 123.4151 calculate D2E/DX2 analytically ! ! A26 A(16,10,18) 113.0474 calculate D2E/DX2 analytically ! ! A27 A(5,11,17) 123.6581 calculate D2E/DX2 analytically ! ! A28 A(5,11,19) 123.3494 calculate D2E/DX2 analytically ! ! A29 A(17,11,19) 112.9909 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,9) -109.5834 calculate D2E/DX2 analytically ! ! D2 D(1,2,9,4) 58.0981 calculate D2E/DX2 analytically ! ! D3 D(1,2,9,8) -62.7153 calculate D2E/DX2 analytically ! ! D4 D(1,2,9,15) 175.1833 calculate D2E/DX2 analytically ! ! D5 D(9,4,5,6) -2.3209 calculate D2E/DX2 analytically ! ! D6 D(9,4,5,11) 178.9721 calculate D2E/DX2 analytically ! ! D7 D(10,4,5,6) 176.6677 calculate D2E/DX2 analytically ! ! D8 D(10,4,5,11) -2.0393 calculate D2E/DX2 analytically ! ! D9 D(5,4,9,2) -70.5218 calculate D2E/DX2 analytically ! ! D10 D(5,4,9,8) 25.6282 calculate D2E/DX2 analytically ! ! D11 D(5,4,9,15) -166.9714 calculate D2E/DX2 analytically ! ! D12 D(10,4,9,2) 110.4545 calculate D2E/DX2 analytically ! ! D13 D(10,4,9,8) -153.3955 calculate D2E/DX2 analytically ! ! D14 D(10,4,9,15) 14.0049 calculate D2E/DX2 analytically ! ! D15 D(5,4,10,16) -0.3185 calculate D2E/DX2 analytically ! ! D16 D(5,4,10,18) 179.5878 calculate D2E/DX2 analytically ! ! D17 D(9,4,10,16) 178.6226 calculate D2E/DX2 analytically ! ! D18 D(9,4,10,18) -1.4711 calculate D2E/DX2 analytically ! ! D19 D(4,5,6,7) -21.2686 calculate D2E/DX2 analytically ! ! D20 D(4,5,6,12) 174.4054 calculate D2E/DX2 analytically ! ! D21 D(11,5,6,7) 157.4689 calculate D2E/DX2 analytically ! ! D22 D(11,5,6,12) -6.8571 calculate D2E/DX2 analytically ! ! D23 D(4,5,11,17) -0.4385 calculate D2E/DX2 analytically ! ! D24 D(4,5,11,19) -179.9373 calculate D2E/DX2 analytically ! ! D25 D(6,5,11,17) -179.0786 calculate D2E/DX2 analytically ! ! D26 D(6,5,11,19) 1.4227 calculate D2E/DX2 analytically ! ! D27 D(5,6,7,8) 22.9008 calculate D2E/DX2 analytically ! ! D28 D(5,6,7,13) -164.3444 calculate D2E/DX2 analytically ! ! D29 D(12,6,7,8) -173.5144 calculate D2E/DX2 analytically ! ! D30 D(12,6,7,13) -0.7596 calculate D2E/DX2 analytically ! ! D31 D(6,7,8,9) 1.0019 calculate D2E/DX2 analytically ! ! D32 D(6,7,8,14) 171.9337 calculate D2E/DX2 analytically ! ! D33 D(13,7,8,9) -171.9329 calculate D2E/DX2 analytically ! ! D34 D(13,7,8,14) -1.0012 calculate D2E/DX2 analytically ! ! D35 D(7,8,9,2) 68.4369 calculate D2E/DX2 analytically ! ! D36 D(7,8,9,4) -25.6325 calculate D2E/DX2 analytically ! ! D37 D(7,8,9,15) 167.5364 calculate D2E/DX2 analytically ! ! D38 D(14,8,9,2) -102.2996 calculate D2E/DX2 analytically ! ! D39 D(14,8,9,4) 163.631 calculate D2E/DX2 analytically ! ! D40 D(14,8,9,15) -3.2001 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 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 16 0 -1.631854 -0.035627 -0.442584 2 8 0 -0.764637 0.806814 -1.241796 3 8 0 -2.053331 -1.386425 -0.565662 4 6 0 1.430088 -0.076244 -0.392914 5 6 0 0.746546 -0.831088 0.690668 6 6 0 -0.202442 -0.052874 1.513711 7 6 0 -0.117743 1.314029 1.581600 8 6 0 0.523882 2.043391 0.534756 9 6 0 1.028061 1.345961 -0.537840 10 6 0 2.367430 -0.604643 -1.192758 11 6 0 0.978776 -2.128661 0.942499 12 1 0 -0.778396 -0.616621 2.248513 13 1 0 -0.633746 1.871118 2.363991 14 1 0 0.470860 3.127177 0.530953 15 1 0 1.343793 1.856949 -1.448942 16 1 0 2.711620 -1.626453 -1.115461 17 1 0 1.673215 -2.733008 0.377875 18 1 0 2.855798 -0.052392 -1.982679 19 1 0 0.482667 -2.679079 1.728422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.449314 0.000000 3 O 1.420368 2.632145 0.000000 4 C 3.062614 2.513406 3.725671 0.000000 5 C 2.752055 2.949714 3.118666 1.487000 0.000000 6 C 2.422933 2.940739 3.086736 2.510163 1.477699 7 C 2.865558 2.940630 3.955969 2.868335 2.478363 8 C 3.150350 2.519036 4.429061 2.484881 2.887303 9 C 2.998834 2.000000 4.118457 1.485024 2.515557 10 C 4.108627 3.435762 4.532942 1.340733 2.495162 11 C 3.621413 4.053103 3.466863 2.489865 1.342030 12 H 2.882351 3.769431 3.183966 3.485189 2.190508 13 H 3.536772 3.761858 4.605396 3.956280 3.465131 14 H 3.920779 3.170674 5.286465 3.469230 3.971067 15 H 3.667298 2.364566 4.779133 2.204513 3.487145 16 H 4.674319 4.245128 4.802567 2.137182 2.785000 17 H 4.344249 4.593125 4.073167 2.776981 2.138657 18 H 4.744596 3.794034 5.280827 2.135549 3.493150 19 H 4.021480 4.746516 3.655826 3.488900 2.135799 6 7 8 9 10 6 C 0.000000 7 C 1.371206 0.000000 8 C 2.424918 1.428123 0.000000 9 C 2.771234 2.409546 1.375161 0.000000 10 C 3.772753 4.189803 3.659926 2.455134 0.000000 11 C 2.455698 3.669185 4.216539 3.777146 2.968217 12 H 1.090627 2.146775 3.421777 3.857302 4.662479 13 H 2.147264 1.090295 2.171608 3.384969 5.271329 14 H 3.395861 2.176653 1.085089 2.150703 4.527100 15 H 3.849101 3.408084 2.154547 1.091285 2.678227 16 H 4.228529 4.891408 4.580084 3.464572 1.080989 17 H 3.462850 4.586392 4.915238 4.229982 2.734732 18 H 4.645167 4.838712 4.020898 2.717273 1.080490 19 H 2.722577 4.040663 4.871166 4.651273 4.048322 11 12 13 14 15 11 C 0.000000 12 H 2.660750 0.000000 13 H 4.540826 2.494615 0.000000 14 H 5.296337 4.304263 2.481505 0.000000 15 H 4.662329 4.928834 4.295267 2.509079 0.000000 16 H 2.736816 4.951393 5.960794 5.507148 3.757160 17 H 1.079945 3.740157 5.519484 5.984217 4.951109 18 H 4.048552 5.606131 5.896639 4.702758 2.493315 19 H 1.080166 2.472753 4.728067 5.928464 5.604706 16 17 18 19 16 H 0.000000 17 H 2.129038 0.000000 18 H 1.802921 3.762502 0.000000 19 H 3.763499 1.801191 5.128694 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 16 0 1.631854 0.035628 -0.442584 2 8 0 0.764637 -0.806814 -1.241796 3 8 0 2.053330 1.386426 -0.565662 4 6 0 -1.430088 0.076243 -0.392914 5 6 0 -0.746547 0.831087 0.690668 6 6 0 0.202442 0.052874 1.513711 7 6 0 0.117744 -1.314029 1.581600 8 6 0 -0.523881 -2.043391 0.534756 9 6 0 -1.028060 -1.345962 -0.537840 10 6 0 -2.367430 0.604641 -1.192758 11 6 0 -0.978777 2.128660 0.942499 12 1 0 0.778396 0.616621 2.248513 13 1 0 0.633747 -1.871118 2.363991 14 1 0 -0.470858 -3.127177 0.530953 15 1 0 -1.343792 -1.856950 -1.448942 16 1 0 -2.711621 1.626451 -1.115461 17 1 0 -1.673217 2.733007 0.377875 18 1 0 -2.855798 0.052390 -1.982679 19 1 0 -0.482669 2.679079 1.728422 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2918863 1.0803073 0.9248649 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom S1 Shell 1 SPD 6 bf 1 - 9 3.083756913497 0.067327136360 -0.836362464900 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 O2 Shell 2 SP 6 bf 10 - 13 1.444955280961 -1.524656661270 -2.346654267016 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 O3 Shell 3 SP 6 bf 14 - 17 3.880231418996 2.619965915135 -1.068946177884 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 C4 Shell 4 SP 6 bf 18 - 21 -2.702474949266 0.144078525370 -0.742499767880 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 22 - 25 -1.410768660702 1.570527765947 1.305173454645 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 26 - 29 0.382559682062 0.099917554289 2.860499320233 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 30 - 33 0.222503383170 -2.483154865992 2.988790937669 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 34 - 37 -0.989991285186 -3.861450055731 1.010542473814 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 C9 Shell 9 SP 6 bf 38 - 41 -1.942752341071 -2.543498954502 -1.016370217415 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 C10 Shell 10 SP 6 bf 42 - 45 -4.473795246359 1.142606816900 -2.253985876912 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 46 - 49 -1.849621293474 4.022585099021 1.781065076415 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 50 - 50 1.470954341200 1.165245672948 4.249073862130 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 51 - 51 1.197608395053 -3.535899898037 4.467295656503 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 52 - 52 -0.889792945801 -5.909508719747 1.003355845331 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 H15 Shell 15 S 6 bf 53 - 53 -2.539398748786 -3.509126704693 -2.738103476539 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 H16 Shell 16 S 6 bf 54 - 54 -5.124221291187 3.073547470123 -2.107915716018 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 55 - 55 -3.161921533435 5.164634597853 0.714080348361 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 H18 Shell 18 S 6 bf 56 - 56 -5.396676366004 0.099003093338 -3.746720233527 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 -0.912111801669 5.062724963727 3.266244307951 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 348.5199094431 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) = 0.803131849949E-02 A.U. after 22 cycles NFock= 21 Conv=0.28D-08 -V/T= 1.0002 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=1.35D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.15D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.10D-04 Max=4.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.86D-05 Max=9.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.23D-05 Max=2.69D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.06D-06 Max=8.56D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.15D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.89D-07 Max=5.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=1.30D-07 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=2.34D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.84D-09 Max=4.38D-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 -- -1.17302 -1.10867 -1.07983 -1.01373 -0.99012 Alpha occ. eigenvalues -- -0.90024 -0.84427 -0.77005 -0.74366 -0.71709 Alpha occ. eigenvalues -- -0.63180 -0.60599 -0.59819 -0.58273 -0.54487 Alpha occ. eigenvalues -- -0.53906 -0.52562 -0.52191 -0.50919 -0.48951 Alpha occ. eigenvalues -- -0.47402 -0.45253 -0.44197 -0.43378 -0.42680 Alpha occ. eigenvalues -- -0.40138 -0.37255 -0.34764 -0.31078 Alpha virt. eigenvalues -- -0.02978 -0.01406 0.02178 0.03039 0.04406 Alpha virt. eigenvalues -- 0.08730 0.10581 0.13710 0.13920 0.15313 Alpha virt. eigenvalues -- 0.16658 0.17924 0.19153 0.19750 0.20846 Alpha virt. eigenvalues -- 0.21294 0.21405 0.21629 0.22042 0.22439 Alpha virt. eigenvalues -- 0.22745 0.22854 0.23840 0.28654 0.29597 Alpha virt. eigenvalues -- 0.30064 0.30882 0.33716 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17302 -1.10867 -1.07983 -1.01373 -0.99012 1 1 S 1S 0.62116 0.05885 0.09977 0.00398 -0.01086 2 1PX -0.08402 0.19348 -0.14287 0.01847 0.02749 3 1PY 0.13127 0.29850 -0.25650 0.01649 0.02479 4 1PZ -0.14090 0.02708 -0.15474 0.04324 -0.03426 5 1D 0 -0.03954 -0.02414 0.01328 -0.00225 -0.00815 6 1D+1 0.02764 -0.01850 0.03752 -0.00746 0.00153 7 1D-1 0.02396 -0.02418 0.03869 -0.00688 -0.00478 8 1D+2 -0.04862 -0.04245 0.01984 -0.00377 -0.00563 9 1D-2 0.07350 0.00650 0.01997 0.00010 0.00566 10 2 O 1S 0.39936 -0.36358 0.51953 -0.07172 0.01958 11 1PX 0.11999 -0.01470 0.13608 -0.02048 -0.05038 12 1PY 0.15826 -0.03472 0.09814 -0.02954 -0.01637 13 1PZ 0.12224 -0.09525 0.07757 0.01095 0.00283 14 3 O 1S 0.46737 0.46857 -0.30515 0.04261 0.07758 15 1PX -0.09848 -0.03414 0.01731 0.00083 0.00269 16 1PY -0.24683 -0.15409 0.06864 -0.01076 -0.01641 17 1PZ 0.00379 0.01689 -0.03212 0.00793 -0.00925 18 4 C 1S 0.07657 -0.26074 -0.27969 -0.33338 0.27698 19 1PX 0.03247 -0.04370 -0.01268 0.08653 -0.09001 20 1PY -0.00437 0.03364 0.00138 -0.14450 -0.12463 21 1PZ 0.01524 -0.03247 -0.03640 0.04856 -0.14724 22 5 C 1S 0.10023 -0.23669 -0.29132 -0.27993 -0.33743 23 1PX 0.02761 -0.00285 0.00527 0.09951 -0.08099 24 1PY -0.02565 0.06488 0.03265 -0.13053 -0.11729 25 1PZ -0.01095 0.01575 0.00684 0.07541 -0.14095 26 6 C 1S 0.10857 -0.23186 -0.24144 0.16397 -0.34686 27 1PX 0.00052 0.05338 0.05752 0.03419 0.03657 28 1PY -0.00818 0.06009 0.02484 -0.17936 -0.05478 29 1PZ -0.04588 0.05207 0.03945 0.03073 0.00423 30 7 C 1S 0.07759 -0.25230 -0.21840 0.39125 -0.12514 31 1PX -0.00100 0.03169 0.03418 -0.01848 -0.03700 32 1PY 0.02855 -0.04697 -0.05008 -0.00058 -0.12325 33 1PZ -0.02982 0.07596 0.04842 -0.06126 -0.05269 34 8 C 1S 0.06056 -0.25166 -0.20103 0.33828 0.18926 35 1PX 0.00909 -0.01015 0.00804 0.04673 -0.06383 36 1PY 0.03472 -0.10108 -0.07737 0.06012 0.02026 37 1PZ -0.00321 0.01674 -0.00050 0.04859 -0.11776 38 9 C 1S 0.06491 -0.26859 -0.21606 0.08799 0.38333 39 1PX 0.02245 -0.03912 0.01586 0.07952 -0.03470 40 1PY 0.02439 -0.04400 -0.03708 -0.12248 0.02179 41 1PZ 0.02142 -0.07030 -0.06704 0.10283 0.00207 42 10 C 1S 0.02141 -0.11059 -0.15003 -0.35872 0.28360 43 1PX 0.01468 -0.04832 -0.05324 -0.08207 0.05648 44 1PY -0.00510 0.02848 0.02721 0.01655 -0.08498 45 1PZ 0.00996 -0.04054 -0.05183 -0.07962 0.02669 46 11 C 1S 0.03484 -0.09316 -0.15530 -0.30399 -0.34493 47 1PX 0.00985 -0.00715 -0.01123 0.00865 -0.04934 48 1PY -0.02393 0.05952 0.08017 0.09037 0.10710 49 1PZ -0.00629 0.01294 0.01724 0.04853 -0.01427 50 12 H 1S 0.03623 -0.06385 -0.08207 0.04649 -0.16366 51 13 H 1S 0.02037 -0.07395 -0.06608 0.15286 -0.05366 52 14 H 1S 0.01407 -0.07213 -0.05796 0.12703 0.07601 53 15 H 1S 0.01528 -0.08376 -0.06780 0.01247 0.17528 54 16 H 1S 0.00734 -0.03670 -0.05557 -0.15459 0.07982 55 17 H 1S 0.01021 -0.03253 -0.05639 -0.13811 -0.10857 56 18 H 1S 0.00594 -0.03726 -0.04974 -0.12485 0.13196 57 19 H 1S 0.01219 -0.02895 -0.05255 -0.09990 -0.15066 6 7 8 9 10 O O O O O Eigenvalues -- -0.90024 -0.84427 -0.77005 -0.74366 -0.71709 1 1 S 1S 0.03577 -0.00583 -0.06261 0.48799 0.16645 2 1PX -0.00614 0.04172 0.00366 0.00179 0.01832 3 1PY -0.01790 -0.02103 0.01074 -0.05111 -0.01339 4 1PZ 0.02374 -0.05416 0.03370 0.06374 -0.00171 5 1D 0 0.00686 -0.00045 -0.00021 0.00729 0.00062 6 1D+1 -0.00037 0.00657 -0.00327 -0.00368 0.00170 7 1D-1 0.00232 0.00521 -0.00200 0.00284 -0.00535 8 1D+2 0.00234 -0.00864 -0.00243 0.00817 0.00411 9 1D-2 -0.00152 0.00729 0.00058 -0.00978 -0.00028 10 2 O 1S -0.03868 0.03641 0.11664 -0.47551 -0.15911 11 1PX 0.05222 0.07222 -0.07839 0.18900 0.02486 12 1PY 0.03102 -0.00551 -0.06442 0.14732 0.07271 13 1PZ -0.00711 -0.01959 -0.02783 0.16758 0.05185 14 3 O 1S -0.04314 0.02985 0.06805 -0.47704 -0.15523 15 1PX 0.00063 0.01494 0.00912 -0.07633 -0.01935 16 1PY -0.00331 -0.00447 0.02873 -0.23494 -0.09703 17 1PZ 0.00560 -0.01539 0.01346 0.04009 0.00041 18 4 C 1S 0.12587 -0.15479 -0.22922 -0.09426 0.18783 19 1PX -0.14380 -0.16261 -0.11667 -0.04323 0.03578 20 1PY 0.10940 0.15445 -0.17710 0.00990 -0.18191 21 1PZ -0.11582 -0.09553 -0.21921 -0.02739 -0.05764 22 5 C 1S -0.14227 -0.14021 -0.22075 -0.01641 -0.20171 23 1PX 0.03021 -0.10868 0.15333 0.08503 -0.12238 24 1PY -0.16787 0.25182 0.13412 0.00575 0.08054 25 1PZ -0.02067 -0.00373 0.23080 0.04702 -0.11449 26 6 C 1S 0.27069 -0.24109 0.27586 0.04338 -0.13514 27 1PX 0.05757 0.04533 0.12280 0.04786 0.10434 28 1PY -0.16477 -0.11829 0.05600 0.10020 -0.23605 29 1PZ 0.06889 0.06551 0.16356 -0.05964 0.08494 30 7 C 1S 0.28915 0.27586 -0.06443 -0.13775 0.20785 31 1PX 0.08131 -0.01582 0.08245 -0.01082 0.10803 32 1PY 0.14170 -0.24055 0.19060 0.00920 0.01063 33 1PZ 0.10187 -0.02034 0.09584 -0.07553 0.13449 34 8 C 1S -0.26670 0.31023 -0.10072 0.10502 -0.23785 35 1PX 0.09354 0.09922 -0.08425 -0.04651 0.02470 36 1PY 0.01920 -0.08985 -0.00350 -0.04808 0.13121 37 1PZ 0.19049 0.16286 -0.19063 -0.07443 0.06768 38 9 C 1S -0.32196 -0.18787 0.26057 0.01903 0.13950 39 1PX -0.05815 0.04641 -0.04112 -0.02374 -0.11485 40 1PY 0.13853 -0.14419 -0.12356 -0.10935 0.21531 41 1PZ -0.06919 0.06053 -0.16045 0.06798 -0.11139 42 10 C 1S 0.37110 0.26675 0.17228 0.10522 -0.22960 43 1PX 0.01892 -0.05721 -0.10974 -0.06269 0.14477 44 1PY -0.01379 0.07587 -0.04020 0.02550 -0.13654 45 1PZ 0.01423 -0.02493 -0.14342 -0.05203 0.09188 46 11 C 1S -0.32162 0.31977 0.18193 -0.02483 0.24413 47 1PX -0.01562 -0.04983 0.04983 0.03035 -0.07337 48 1PY 0.03460 0.07969 0.13375 0.00125 0.21035 49 1PZ -0.00098 -0.01921 0.11064 0.01751 -0.00340 50 12 H 1S 0.11570 -0.10242 0.24696 0.04326 -0.06758 51 13 H 1S 0.15091 0.18321 -0.02328 -0.10190 0.18327 52 14 H 1S -0.12880 0.19376 -0.04580 0.07471 -0.18844 53 15 H 1S -0.13840 -0.07944 0.24221 0.00634 0.07729 54 16 H 1S 0.15543 0.18028 0.08006 0.07249 -0.19945 55 17 H 1S -0.12567 0.20323 0.08378 -0.02408 0.20590 56 18 H 1S 0.16375 0.12637 0.18365 0.08156 -0.14974 57 19 H 1S -0.14212 0.14973 0.18581 0.00363 0.16094 11 12 13 14 15 O O O O O Eigenvalues -- -0.63180 -0.60599 -0.59819 -0.58273 -0.54487 1 1 S 1S -0.02699 0.03500 -0.04955 -0.03073 -0.06204 2 1PX -0.05891 0.03670 0.03347 0.25603 -0.36104 3 1PY -0.01538 -0.01842 -0.06454 -0.12862 -0.15569 4 1PZ 0.05488 0.05441 -0.05136 -0.36442 -0.09762 5 1D 0 -0.00957 -0.00606 0.01344 0.03347 0.02515 6 1D+1 -0.00288 -0.00642 0.00711 0.00728 0.04058 7 1D-1 -0.00384 -0.00232 0.01692 0.00980 0.02261 8 1D+2 0.00433 -0.00659 -0.00117 -0.00500 0.03835 9 1D-2 0.00590 0.00563 0.00488 0.01262 -0.01989 10 2 O 1S -0.01936 0.01801 0.00058 -0.06688 -0.28407 11 1PX -0.05739 -0.01669 0.16203 0.43733 0.16826 12 1PY -0.00774 -0.08832 0.01686 0.05195 0.37497 13 1PZ 0.09947 0.02775 -0.02825 -0.21058 0.31572 14 3 O 1S 0.06236 -0.01371 0.08444 0.04013 0.28748 15 1PX -0.00523 0.02101 0.06621 0.21787 -0.11792 16 1PY 0.05950 -0.03360 0.08423 -0.02974 0.52466 17 1PZ 0.01828 0.03027 -0.02980 -0.26776 -0.12639 18 4 C 1S -0.10180 -0.03414 0.20468 -0.04282 -0.01354 19 1PX 0.09821 0.03183 -0.17097 -0.12401 0.07524 20 1PY -0.06359 0.28129 0.05674 -0.07949 -0.03956 21 1PZ 0.09678 0.14944 -0.05311 0.12719 0.02764 22 5 C 1S -0.10646 -0.01592 -0.20262 0.06735 0.00867 23 1PX 0.01522 -0.20860 -0.00342 -0.15024 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1PZ 0.00000 0.00000 0.00000 1.10448 50 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.83514 51 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 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 13 H 1S 0.86192 52 14 H 1S 0.00000 0.83714 53 15 H 1S 0.00000 0.00000 0.85468 54 16 H 1S 0.00000 0.00000 0.00000 0.84015 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.84073 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 0.84272 57 19 H 1S 0.00000 0.83969 Gross orbital populations: 1 1 1 S 1S 1.88941 2 1PX 0.79216 3 1PY 0.79940 4 1PZ 0.86842 5 1D 0 0.06736 6 1D+1 0.04061 7 1D-1 0.09356 8 1D+2 0.10860 9 1D-2 0.17972 10 2 O 1S 1.88498 11 1PX 1.51760 12 1PY 1.55754 13 1PZ 1.64280 14 3 O 1S 1.87342 15 1PX 1.56896 16 1PY 1.47881 17 1PZ 1.67943 18 4 C 1S 1.09791 19 1PX 0.97162 20 1PY 0.96520 21 1PZ 0.96632 22 5 C 1S 1.08570 23 1PX 0.95503 24 1PY 0.95142 25 1PZ 0.95235 26 6 C 1S 1.11845 27 1PX 1.07847 28 1PY 1.01730 29 1PZ 1.09194 30 7 C 1S 1.10836 31 1PX 0.95433 32 1PY 0.98259 33 1PZ 0.98506 34 8 C 1S 1.10328 35 1PX 1.11210 36 1PY 1.07974 37 1PZ 1.01332 38 9 C 1S 1.12375 39 1PX 0.84980 40 1PY 0.96208 41 1PZ 0.99591 42 10 C 1S 1.12349 43 1PX 1.03124 44 1PY 1.12517 45 1PZ 1.05151 46 11 C 1S 1.12270 47 1PX 1.08989 48 1PY 1.03458 49 1PZ 1.10448 50 12 H 1S 0.83514 51 13 H 1S 0.86192 52 14 H 1S 0.83714 53 15 H 1S 0.85468 54 16 H 1S 0.84015 55 17 H 1S 0.84073 56 18 H 1S 0.84272 57 19 H 1S 0.83969 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.839241 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.602913 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.600616 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.001052 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.944495 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.306165 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.030341 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.308432 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.931536 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.331397 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.351648 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.835143 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 0.861916 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.837139 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.854683 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.840154 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.840726 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842717 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.839685 Mulliken charges: 1 1 S 1.160759 2 O -0.602913 3 O -0.600616 4 C -0.001052 5 C 0.055505 6 C -0.306165 7 C -0.030341 8 C -0.308432 9 C 0.068464 10 C -0.331397 11 C -0.351648 12 H 0.164857 13 H 0.138084 14 H 0.162861 15 H 0.145317 16 H 0.159846 17 H 0.159274 18 H 0.157283 19 H 0.160315 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.160759 2 O -0.602913 3 O -0.600616 4 C -0.001052 5 C 0.055505 6 C -0.141308 7 C 0.107743 8 C -0.145572 9 C 0.213781 10 C -0.014268 11 C -0.032059 APT charges: 1 1 S 1.160759 2 O -0.602913 3 O -0.600616 4 C -0.001052 5 C 0.055505 6 C -0.306165 7 C -0.030341 8 C -0.308432 9 C 0.068464 10 C -0.331397 11 C -0.351648 12 H 0.164857 13 H 0.138084 14 H 0.162861 15 H 0.145317 16 H 0.159846 17 H 0.159274 18 H 0.157283 19 H 0.160315 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.160759 2 O -0.602913 3 O -0.600616 4 C -0.001052 5 C 0.055505 6 C -0.141308 7 C 0.107743 8 C -0.145572 9 C 0.213781 10 C -0.014268 11 C -0.032059 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4901 Y= -0.8782 Z= 1.4176 Tot= 1.7381 N-N= 3.485199094431D+02 E-N=-6.253764684555D+02 KE=-3.454525051720D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.173022 -0.920920 2 O -1.108672 -0.999805 3 O -1.079830 -0.972085 4 O -1.013730 -1.024006 5 O -0.990116 -1.005305 6 O -0.900243 -0.911756 7 O -0.844272 -0.861037 8 O -0.770051 -0.774880 9 O -0.743665 -0.630283 10 O -0.717085 -0.719822 11 O -0.631802 -0.629204 12 O -0.605991 -0.580973 13 O -0.598188 -0.608715 14 O -0.582734 -0.486414 15 O -0.544873 -0.395360 16 O -0.539060 -0.438107 17 O -0.525624 -0.514170 18 O -0.521908 -0.460410 19 O -0.509189 -0.530407 20 O -0.489512 -0.484614 21 O -0.474017 -0.393244 22 O -0.452533 -0.436427 23 O -0.441967 -0.378193 24 O -0.433780 -0.345122 25 O -0.426802 -0.395809 26 O -0.401381 -0.395877 27 O -0.372553 -0.362479 28 O -0.347644 -0.271501 29 O -0.310777 -0.345702 30 V -0.029781 -0.287587 31 V -0.014061 -0.168160 32 V 0.021781 -0.109058 33 V 0.030389 -0.272864 34 V 0.044058 -0.252737 35 V 0.087304 -0.226539 36 V 0.105815 -0.046415 37 V 0.137101 -0.221282 38 V 0.139202 -0.223653 39 V 0.153134 -0.240518 40 V 0.166581 -0.187797 41 V 0.179242 -0.210628 42 V 0.191531 -0.241762 43 V 0.197498 -0.215756 44 V 0.208462 -0.197690 45 V 0.212941 -0.244382 46 V 0.214047 -0.221826 47 V 0.216289 -0.230187 48 V 0.220423 -0.233020 49 V 0.224392 -0.241021 50 V 0.227447 -0.237351 51 V 0.228535 -0.240705 52 V 0.238404 -0.250005 53 V 0.286539 -0.063764 54 V 0.295969 -0.127045 55 V 0.300640 -0.103371 56 V 0.308816 -0.107991 57 V 0.337159 -0.047393 Total kinetic energy from orbitals=-3.454525051720D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 65.679 17.398 121.857 23.293 5.199 71.148 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 16 -0.002936904 0.000072774 -0.003931967 2 8 -0.009478812 -0.002852363 -0.003785586 3 8 -0.000023876 -0.000072504 -0.000015776 4 6 -0.000013692 0.000005254 -0.000006922 5 6 -0.000006093 0.000009161 0.000003209 6 6 0.002921142 -0.000029121 0.004007520 7 6 0.000001133 -0.000020849 -0.000015995 8 6 0.000000627 0.000028205 -0.000010070 9 6 0.009518173 0.002870422 0.003737222 10 6 0.000004968 -0.000001690 -0.000004462 11 6 -0.000001159 -0.000008490 0.000004623 12 1 -0.000002229 0.000002103 -0.000000600 13 1 -0.000001792 0.000002560 0.000000943 14 1 0.000006927 -0.000005695 0.000015324 15 1 0.000007852 0.000006109 0.000005349 16 1 0.000001092 -0.000000974 0.000000203 17 1 0.000002129 -0.000002711 -0.000001361 18 1 -0.000000584 -0.000001046 -0.000000183 19 1 0.000001098 -0.000001144 -0.000001470 ------------------------------------------------------------------- Cartesian Forces: Max 0.009518173 RMS 0.002191732 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014641027 RMS 0.002536453 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02411 0.00178 0.00752 0.01049 0.01175 Eigenvalues --- 0.01683 0.01826 0.01934 0.01985 0.02087 Eigenvalues --- 0.02358 0.02861 0.03460 0.04049 0.04437 Eigenvalues --- 0.04546 0.06478 0.07727 0.07958 0.08539 Eigenvalues --- 0.08595 0.10179 0.10478 0.10685 0.10807 Eigenvalues --- 0.10942 0.13705 0.14372 0.14884 0.15627 Eigenvalues --- 0.17893 0.18688 0.26027 0.26365 0.26850 Eigenvalues --- 0.26902 0.27258 0.27934 0.27997 0.28052 Eigenvalues --- 0.29928 0.36939 0.37476 0.39207 0.45790 Eigenvalues --- 0.50278 0.57784 0.60149 0.71178 0.75577 Eigenvalues --- 0.77102 Eigenvectors required to have negative eigenvalues: R3 D19 D27 D36 D28 1 -0.76186 -0.22052 0.21512 -0.20399 0.18413 D10 D21 D39 D13 R1 1 0.18245 -0.18160 -0.16567 0.14903 0.13821 RFO step: Lambda0=5.344990072D-03 Lambda=-1.63756277D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05474200 RMS(Int)= 0.00561624 Iteration 2 RMS(Cart)= 0.00784342 RMS(Int)= 0.00088285 Iteration 3 RMS(Cart)= 0.00001609 RMS(Int)= 0.00088279 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00088279 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73881 -0.00041 0.00000 0.04499 0.04499 2.78380 R2 2.68411 0.00008 0.00000 0.01181 0.01181 2.69592 R3 3.77945 0.01464 0.00000 -0.24447 -0.24447 3.53499 R4 2.81002 0.00093 0.00000 -0.00002 -0.00009 2.80994 R5 2.80629 0.00050 0.00000 0.00837 0.00838 2.81466 R6 2.53362 0.00001 0.00000 -0.00201 -0.00201 2.53161 R7 2.79245 0.00039 0.00000 0.00287 0.00281 2.79526 R8 2.53607 0.00001 0.00000 -0.00144 -0.00144 2.53463 R9 2.59120 -0.00009 0.00000 0.03175 0.03180 2.62301 R10 2.06099 0.00000 0.00000 -0.00104 -0.00104 2.05994 R11 2.69876 0.00069 0.00000 -0.03887 -0.03881 2.65995 R12 2.06036 0.00000 0.00000 0.00061 0.00061 2.06097 R13 2.59868 0.00080 0.00000 0.03796 0.03797 2.63664 R14 2.05052 -0.00001 0.00000 -0.00185 -0.00185 2.04867 R15 2.06223 0.00000 0.00000 0.00052 0.00052 2.06275 R16 2.04277 0.00000 0.00000 0.00130 0.00130 2.04408 R17 2.04183 0.00000 0.00000 0.00024 0.00024 2.04207 R18 2.04080 0.00000 0.00000 -0.00091 -0.00091 2.03989 R19 2.04122 0.00000 0.00000 -0.00038 -0.00038 2.04084 A1 2.32207 -0.00002 0.00000 -0.04413 -0.04413 2.27795 A2 2.09317 0.01343 0.00000 0.01846 0.01846 2.11163 A3 2.01842 0.00075 0.00000 -0.01028 -0.01215 2.00627 A4 2.16040 -0.00042 0.00000 0.00783 0.00876 2.16916 A5 2.10422 -0.00034 0.00000 0.00251 0.00344 2.10766 A6 2.01944 0.00045 0.00000 -0.01042 -0.01238 2.00706 A7 2.15078 -0.00023 0.00000 0.00246 0.00343 2.15421 A8 2.11275 -0.00024 0.00000 0.00806 0.00903 2.12178 A9 2.10935 -0.00066 0.00000 -0.02441 -0.02860 2.08075 A10 2.02883 0.00036 0.00000 0.00156 -0.00020 2.02863 A11 2.11127 0.00042 0.00000 -0.00815 -0.00969 2.10158 A12 2.09505 0.00024 0.00000 -0.00649 -0.00846 2.08660 A13 2.11256 -0.00002 0.00000 -0.01109 -0.01016 2.10239 A14 2.06882 -0.00011 0.00000 0.01613 0.01707 2.08590 A15 2.06854 0.00124 0.00000 -0.01288 -0.01491 2.05363 A16 2.08371 -0.00028 0.00000 0.02109 0.02198 2.10569 A17 2.11968 -0.00077 0.00000 -0.01071 -0.00974 2.10994 A18 1.58964 0.00286 0.00000 0.06286 0.06366 1.65330 A19 1.65351 0.00351 0.00000 0.03266 0.03364 1.68715 A20 1.66262 -0.00479 0.00000 0.00478 0.00437 1.66699 A21 2.10464 -0.00186 0.00000 -0.02714 -0.03081 2.07383 A22 2.03934 0.00093 0.00000 0.00910 0.00772 2.04706 A23 2.11741 0.00056 0.00000 -0.00433 -0.00524 2.11217 A24 2.15613 0.00000 0.00000 -0.00273 -0.00273 2.15341 A25 2.15400 0.00000 0.00000 0.00213 0.00213 2.15613 A26 1.97305 0.00000 0.00000 0.00059 0.00059 1.97364 A27 2.15824 0.00000 0.00000 0.00065 0.00065 2.15889 A28 2.15285 0.00000 0.00000 -0.00122 -0.00122 2.15163 A29 1.97206 0.00000 0.00000 0.00056 0.00056 1.97263 D1 -1.91259 -0.00001 0.00000 0.09954 0.09954 -1.81305 D2 1.01400 -0.00110 0.00000 -0.06297 -0.06295 0.95105 D3 -1.09459 0.00022 0.00000 -0.04477 -0.04494 -1.13953 D4 3.05753 -0.00017 0.00000 -0.04637 -0.04623 3.01130 D5 -0.04051 -0.00096 0.00000 0.02265 0.02264 -0.01787 D6 3.12365 -0.00006 0.00000 0.01746 0.01765 3.14130 D7 3.08343 -0.00191 0.00000 0.02630 0.02609 3.10953 D8 -0.03559 -0.00101 0.00000 0.02111 0.02111 -0.01448 D9 -1.23084 -0.00545 0.00000 0.03396 0.03431 -1.19653 D10 0.44730 0.00018 0.00000 0.10725 0.10639 0.55369 D11 -2.91420 -0.00160 0.00000 -0.00426 -0.00480 -2.91900 D12 1.92779 -0.00453 0.00000 0.03037 0.03092 1.95871 D13 -2.67726 0.00110 0.00000 0.10365 0.10300 -2.57425 D14 0.24443 -0.00068 0.00000 -0.00785 -0.00819 0.23624 D15 -0.00556 0.00049 0.00000 -0.00140 -0.00129 -0.00685 D16 3.13440 0.00049 0.00000 -0.00055 -0.00045 3.13395 D17 3.11755 -0.00049 0.00000 0.00231 0.00221 3.11976 D18 -0.02568 -0.00049 0.00000 0.00316 0.00306 -0.02262 D19 -0.37121 0.00112 0.00000 -0.13586 -0.13528 -0.50649 D20 3.04395 0.00056 0.00000 -0.01192 -0.01175 3.03220 D21 2.74835 0.00024 0.00000 -0.13086 -0.13047 2.61788 D22 -0.11968 -0.00032 0.00000 -0.00693 -0.00693 -0.12661 D23 -0.00765 -0.00047 0.00000 -0.00011 -0.00021 -0.00786 D24 -3.14050 -0.00047 0.00000 0.00110 0.00100 -3.13949 D25 -3.12551 0.00047 0.00000 -0.00534 -0.00524 -3.13075 D26 0.02483 0.00047 0.00000 -0.00412 -0.00403 0.02080 D27 0.39970 -0.00100 0.00000 0.12223 0.12162 0.52132 D28 -2.86835 0.00001 0.00000 0.10991 0.10934 -2.75901 D29 -3.02840 -0.00043 0.00000 -0.00622 -0.00586 -3.03426 D30 -0.01326 0.00057 0.00000 -0.01854 -0.01815 -0.03141 D31 0.01749 0.00066 0.00000 0.01441 0.01430 0.03179 D32 3.00081 0.00191 0.00000 -0.00405 -0.00437 2.99644 D33 -3.00080 -0.00033 0.00000 0.02833 0.02840 -2.97239 D34 -0.01747 0.00092 0.00000 0.00988 0.00973 -0.00774 D35 1.19445 0.00508 0.00000 -0.04047 -0.04071 1.15374 D36 -0.44737 -0.00013 0.00000 -0.13006 -0.12938 -0.57675 D37 2.92406 0.00171 0.00000 -0.01503 -0.01538 2.90869 D38 -1.78546 0.00375 0.00000 -0.02461 -0.02499 -1.81046 D39 2.85590 -0.00146 0.00000 -0.11421 -0.11367 2.74223 D40 -0.05585 0.00038 0.00000 0.00082 0.00034 -0.05551 Item Value Threshold Converged? Maximum Force 0.014641 0.000450 NO RMS Force 0.002536 0.000300 NO Maximum Displacement 0.174394 0.001800 NO RMS Displacement 0.057144 0.001200 NO Predicted change in Energy= 2.308727D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.628672 -0.019313 -0.413625 2 8 0 -0.751567 0.872802 -1.191384 3 8 0 -1.964439 -1.391733 -0.611016 4 6 0 1.402495 -0.091260 -0.411900 5 6 0 0.724412 -0.840874 0.678657 6 6 0 -0.270349 -0.061882 1.447823 7 6 0 -0.104725 1.310329 1.575284 8 6 0 0.541753 2.029573 0.552519 9 6 0 0.956952 1.320588 -0.575168 10 6 0 2.357703 -0.603689 -1.199119 11 6 0 0.994067 -2.121198 0.973705 12 1 0 -0.855034 -0.617587 2.181034 13 1 0 -0.581719 1.851120 2.393494 14 1 0 0.563145 3.113366 0.567648 15 1 0 1.263663 1.840132 -1.484842 16 1 0 2.726923 -1.616031 -1.104946 17 1 0 1.719374 -2.718318 0.442081 18 1 0 2.837870 -0.049759 -1.993055 19 1 0 0.498734 -2.663939 1.765160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.473124 0.000000 3 O 1.426618 2.633629 0.000000 4 C 3.032022 2.485356 3.614847 0.000000 5 C 2.721221 2.934663 3.032592 1.486954 0.000000 6 C 2.304743 2.840883 2.979473 2.501567 1.479186 7 C 2.836569 2.874768 3.942027 2.860956 2.473678 8 C 3.137214 2.460080 4.397743 2.483730 2.879017 9 C 2.916657 1.870634 3.986539 1.489456 2.509596 10 C 4.104837 3.442041 4.432583 1.339671 2.499988 11 C 3.636120 4.086426 3.434562 2.491458 1.341267 12 H 2.772851 3.688519 3.102519 3.478041 2.191265 13 H 3.531932 3.719853 4.631963 3.947174 3.448692 14 H 3.947232 3.137322 5.298476 3.454512 3.959084 15 H 3.601479 2.254550 4.650717 2.213765 3.487021 16 H 4.690272 4.278043 4.722622 2.135263 2.791444 17 H 4.384778 4.655094 4.054543 2.780490 2.137923 18 H 4.737671 3.791813 5.174272 2.135901 3.497229 19 H 4.033238 4.776290 3.651293 3.489277 2.134241 6 7 8 9 10 6 C 0.000000 7 C 1.388035 0.000000 8 C 2.415629 1.407585 0.000000 9 C 2.740435 2.398272 1.395252 0.000000 10 C 3.769153 4.174246 3.646913 2.460540 0.000000 11 C 2.462584 3.653029 4.196532 3.774424 2.980520 12 H 1.090075 2.155633 3.407423 3.825764 4.663401 13 H 2.156577 1.090617 2.164076 3.385547 5.251015 14 H 3.398767 2.170789 1.084110 2.162213 4.489810 15 H 3.817247 3.393752 2.169765 1.091561 2.692735 16 H 4.232688 4.874982 4.562081 3.469466 1.081679 17 H 3.468020 4.565247 4.893000 4.234246 2.751846 18 H 4.636896 4.820970 4.009453 2.725088 1.080616 19 H 2.731830 4.024304 4.847825 4.643658 4.060462 11 12 13 14 15 11 C 0.000000 12 H 2.671641 0.000000 13 H 4.503134 2.492860 0.000000 14 H 5.267944 4.305143 2.497537 0.000000 15 H 4.670040 4.895703 4.295002 2.514869 0.000000 16 H 2.752957 4.962356 5.933577 5.463213 3.772336 17 H 1.079465 3.750281 5.475655 5.946525 4.969927 18 H 4.061050 5.602052 5.877817 4.662288 2.511592 19 H 1.079965 2.488614 4.684863 5.900461 5.606629 16 17 18 19 16 H 0.000000 17 H 2.150229 0.000000 18 H 1.803955 3.781815 0.000000 19 H 3.781593 1.800960 5.140979 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 16 0 1.617891 0.140176 -0.432186 2 8 0 0.802287 -0.824910 -1.189479 3 8 0 1.847339 1.531379 -0.649318 4 6 0 -1.409911 -0.015762 -0.396729 5 6 0 -0.778747 0.796177 0.677245 6 6 0 0.279833 0.103738 1.444011 7 6 0 0.219286 -1.275345 1.589281 8 6 0 -0.381938 -2.053785 0.582376 9 6 0 -0.861128 -1.392073 -0.548660 10 6 0 -2.409183 0.413634 -1.178901 11 6 0 -1.140870 2.056198 0.960460 12 1 0 0.828709 0.710870 2.164004 13 1 0 0.744186 -1.768558 2.408222 14 1 0 -0.321553 -3.135850 0.610333 15 1 0 -1.137406 -1.944464 -1.448682 16 1 0 -2.852527 1.396473 -1.092287 17 1 0 -1.914596 2.590487 0.430244 18 1 0 -2.854613 -0.184632 -1.960823 19 1 0 -0.679502 2.644416 1.739859 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2987968 1.1090494 0.9409946 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 350.0887294832 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\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\ALT Xylylene SO2- Product 1 EXO\hnt14_ALTEXOtsPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999236 0.008394 -0.005492 -0.037776 Ang= 4.48 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) = 0.935375564558E-02 A.U. after 17 cycles NFock= 16 Conv=0.51D-08 -V/T= 1.0003 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 16 -0.001558577 -0.002122524 0.005462017 2 8 0.006034300 0.004335273 -0.002867606 3 8 -0.000160082 -0.000903349 -0.000012171 4 6 0.000977570 -0.000879443 -0.000448220 5 6 0.001034784 -0.000699262 0.000095680 6 6 -0.003008799 -0.004898181 -0.002246859 7 6 0.001200302 0.006536468 -0.001763596 8 6 -0.003866599 0.001718495 0.005940366 9 6 -0.001982293 -0.003544868 -0.004987454 10 6 -0.000177204 0.000023622 0.000189544 11 6 0.000004455 0.000195431 -0.000148348 12 1 0.000172442 -0.000134171 0.000560861 13 1 0.000455268 -0.000012158 0.000176414 14 1 0.000375988 0.000052314 0.000342825 15 1 0.000596641 0.000359464 -0.000218189 16 1 -0.000043939 -0.000020083 -0.000031351 17 1 -0.000071320 -0.000028787 -0.000064015 18 1 0.000002153 0.000003229 0.000012773 19 1 0.000014910 0.000018533 0.000007329 ------------------------------------------------------------------- Cartesian Forces: Max 0.006536468 RMS 0.002240021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008198102 RMS 0.001632380 Search for a saddle point. Step number 2 out of a maximum of 98 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 --- -0.05136 0.00191 0.00833 0.01067 0.01281 Eigenvalues --- 0.01691 0.01826 0.01933 0.01985 0.02088 Eigenvalues --- 0.02356 0.02857 0.03461 0.04203 0.04437 Eigenvalues --- 0.04578 0.06474 0.07747 0.07949 0.08538 Eigenvalues --- 0.08595 0.10158 0.10441 0.10683 0.10802 Eigenvalues --- 0.10911 0.13667 0.14366 0.14883 0.15603 Eigenvalues --- 0.17887 0.18652 0.26026 0.26363 0.26850 Eigenvalues --- 0.26901 0.27253 0.27934 0.27990 0.28050 Eigenvalues --- 0.29765 0.36896 0.37433 0.39202 0.45780 Eigenvalues --- 0.50277 0.57708 0.60098 0.71152 0.75577 Eigenvalues --- 0.77100 Eigenvectors required to have negative eigenvalues: R3 D19 D27 D36 D28 1 -0.75632 -0.21415 0.20502 -0.18361 0.18292 R1 D21 D10 D39 R11 1 0.17480 -0.17449 0.15861 -0.15807 -0.13862 RFO step: Lambda0=1.191433830D-03 Lambda=-7.13065731D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02053261 RMS(Int)= 0.00037159 Iteration 2 RMS(Cart)= 0.00050834 RMS(Int)= 0.00010455 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00010455 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78380 0.00573 0.00000 -0.00563 -0.00563 2.77817 R2 2.69592 0.00091 0.00000 -0.00107 -0.00107 2.69485 R3 3.53499 -0.00511 0.00000 0.10982 0.10982 3.64481 R4 2.80994 -0.00009 0.00000 0.00016 0.00016 2.81009 R5 2.81466 0.00089 0.00000 -0.00352 -0.00355 2.81112 R6 2.53161 -0.00026 0.00000 0.00060 0.00060 2.53221 R7 2.79526 0.00103 0.00000 0.00029 0.00031 2.79557 R8 2.53463 -0.00023 0.00000 0.00024 0.00024 2.53486 R9 2.62301 0.00555 0.00000 -0.00333 -0.00330 2.61970 R10 2.05994 0.00035 0.00000 0.00071 0.00071 2.06066 R11 2.65995 -0.00278 0.00000 0.00664 0.00665 2.66660 R12 2.06097 -0.00007 0.00000 -0.00042 -0.00042 2.06054 R13 2.63664 0.00527 0.00000 -0.00643 -0.00645 2.63020 R14 2.04867 0.00006 0.00000 0.00063 0.00063 2.04930 R15 2.06275 0.00052 0.00000 0.00053 0.00053 2.06328 R16 2.04408 0.00000 0.00000 -0.00031 -0.00031 2.04376 R17 2.04207 -0.00001 0.00000 -0.00001 -0.00001 2.04205 R18 2.03989 0.00000 0.00000 0.00032 0.00032 2.04021 R19 2.04084 -0.00001 0.00000 0.00016 0.00016 2.04100 A1 2.27795 0.00016 0.00000 0.00455 0.00455 2.28250 A2 2.11163 -0.00820 0.00000 -0.01972 -0.01972 2.09191 A3 2.00627 -0.00019 0.00000 0.00453 0.00424 2.01052 A4 2.16916 -0.00001 0.00000 -0.00342 -0.00328 2.16589 A5 2.10766 0.00020 0.00000 -0.00112 -0.00098 2.10669 A6 2.00706 0.00002 0.00000 0.00555 0.00531 2.01238 A7 2.15421 -0.00014 0.00000 -0.00178 -0.00167 2.15254 A8 2.12178 0.00013 0.00000 -0.00377 -0.00366 2.11812 A9 2.08075 0.00009 0.00000 0.00847 0.00812 2.08887 A10 2.02863 -0.00009 0.00000 0.00060 0.00056 2.02918 A11 2.10158 -0.00019 0.00000 0.00145 0.00142 2.10300 A12 2.08660 0.00003 0.00000 0.00369 0.00345 2.09004 A13 2.10239 0.00004 0.00000 0.00098 0.00108 2.10347 A14 2.08590 -0.00007 0.00000 -0.00322 -0.00313 2.08277 A15 2.05363 -0.00095 0.00000 0.00608 0.00576 2.05939 A16 2.10569 0.00019 0.00000 -0.00508 -0.00500 2.10069 A17 2.10994 0.00073 0.00000 0.00204 0.00211 2.11205 A18 1.65330 -0.00065 0.00000 -0.02373 -0.02358 1.62972 A19 1.68715 -0.00229 0.00000 -0.01464 -0.01447 1.67268 A20 1.66699 0.00235 0.00000 0.00255 0.00249 1.66947 A21 2.07383 0.00096 0.00000 0.01442 0.01391 2.08774 A22 2.04706 -0.00070 0.00000 -0.00199 -0.00212 2.04495 A23 2.11217 -0.00005 0.00000 -0.00047 -0.00058 2.11159 A24 2.15341 -0.00001 0.00000 0.00074 0.00074 2.15415 A25 2.15613 0.00000 0.00000 -0.00065 -0.00065 2.15548 A26 1.97364 0.00001 0.00000 -0.00010 -0.00010 1.97355 A27 2.15889 0.00000 0.00000 -0.00014 -0.00014 2.15875 A28 2.15163 -0.00001 0.00000 0.00036 0.00036 2.15199 A29 1.97263 0.00001 0.00000 -0.00022 -0.00022 1.97241 D1 -1.81305 0.00023 0.00000 -0.03453 -0.03453 -1.84758 D2 0.95105 0.00108 0.00000 0.03466 0.03470 0.98575 D3 -1.13953 0.00059 0.00000 0.02665 0.02661 -1.11292 D4 3.01130 0.00061 0.00000 0.02937 0.02939 3.04069 D5 -0.01787 0.00064 0.00000 0.00493 0.00491 -0.01296 D6 3.14130 0.00013 0.00000 0.00533 0.00533 -3.13655 D7 3.10953 0.00103 0.00000 0.00425 0.00422 3.11375 D8 -0.01448 0.00051 0.00000 0.00465 0.00464 -0.00984 D9 -1.19653 0.00268 0.00000 -0.01891 -0.01883 -1.21536 D10 0.55369 -0.00016 0.00000 -0.04681 -0.04694 0.50675 D11 -2.91900 0.00047 0.00000 -0.00880 -0.00883 -2.92783 D12 1.95871 0.00232 0.00000 -0.01823 -0.01815 1.94057 D13 -2.57425 -0.00052 0.00000 -0.04614 -0.04626 -2.62051 D14 0.23624 0.00010 0.00000 -0.00813 -0.00814 0.22810 D15 -0.00685 -0.00015 0.00000 0.00190 0.00190 -0.00495 D16 3.13395 -0.00019 0.00000 0.00018 0.00019 3.13414 D17 3.11976 0.00025 0.00000 0.00122 0.00122 3.12098 D18 -0.02262 0.00021 0.00000 -0.00049 -0.00050 -0.02312 D19 -0.50649 -0.00057 0.00000 0.03568 0.03572 -0.47076 D20 3.03220 -0.00004 0.00000 0.00792 0.00793 3.04013 D21 2.61788 -0.00007 0.00000 0.03531 0.03533 2.65321 D22 -0.12661 0.00046 0.00000 0.00755 0.00754 -0.11907 D23 -0.00786 0.00019 0.00000 -0.00044 -0.00045 -0.00832 D24 -3.13949 0.00025 0.00000 0.00017 0.00016 -3.13933 D25 -3.13075 -0.00036 0.00000 -0.00011 -0.00010 -3.13085 D26 0.02080 -0.00029 0.00000 0.00050 0.00051 0.02132 D27 0.52132 0.00028 0.00000 -0.03559 -0.03563 0.48569 D28 -2.75901 0.00032 0.00000 -0.02376 -0.02377 -2.78279 D29 -3.03426 -0.00024 0.00000 -0.00675 -0.00675 -3.04101 D30 -0.03141 -0.00020 0.00000 0.00508 0.00510 -0.02630 D31 0.03179 -0.00028 0.00000 -0.00919 -0.00915 0.02263 D32 2.99644 -0.00037 0.00000 0.01019 0.01018 3.00662 D33 -2.97239 -0.00032 0.00000 -0.02123 -0.02120 -2.99359 D34 -0.00774 -0.00042 0.00000 -0.00186 -0.00187 -0.00961 D35 1.15374 -0.00175 0.00000 0.01704 0.01701 1.17074 D36 -0.57675 0.00012 0.00000 0.05001 0.05015 -0.52661 D37 2.90869 -0.00041 0.00000 0.01069 0.01070 2.91939 D38 -1.81046 -0.00160 0.00000 -0.00163 -0.00171 -1.81216 D39 2.74223 0.00028 0.00000 0.03134 0.03144 2.77367 D40 -0.05551 -0.00026 0.00000 -0.00798 -0.00801 -0.06352 Item Value Threshold Converged? Maximum Force 0.008198 0.000450 NO RMS Force 0.001632 0.000300 NO Maximum Displacement 0.078402 0.001800 NO RMS Displacement 0.020523 0.001200 NO Predicted change in Energy= 2.493133D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.634576 -0.016571 -0.418342 2 8 0 -0.761098 0.851588 -1.221246 3 8 0 -1.991357 -1.387381 -0.583299 4 6 0 1.412957 -0.087243 -0.407013 5 6 0 0.732567 -0.838242 0.681264 6 6 0 -0.255532 -0.062613 1.462637 7 6 0 -0.116721 1.312274 1.573125 8 6 0 0.530859 2.035237 0.548832 9 6 0 0.986876 1.329679 -0.560878 10 6 0 2.358450 -0.607505 -1.201327 11 6 0 0.995332 -2.122333 0.966565 12 1 0 -0.834275 -0.621263 2.198879 13 1 0 -0.604623 1.854748 2.383451 14 1 0 0.535798 3.119588 0.562197 15 1 0 1.305152 1.850450 -1.466204 16 1 0 2.714360 -1.625214 -1.116072 17 1 0 1.715005 -2.720293 0.427931 18 1 0 2.842022 -0.054692 -1.993962 19 1 0 0.499391 -2.667890 1.755815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.470142 0.000000 3 O 1.426052 2.633153 0.000000 4 C 3.048373 2.504175 3.648396 0.000000 5 C 2.736356 2.950611 3.052939 1.487036 0.000000 6 C 2.332802 2.880032 2.992316 2.506003 1.479352 7 C 2.834723 2.904473 3.930975 2.866968 2.478190 8 C 3.135993 2.490653 4.399728 2.489308 2.883592 9 C 2.950376 1.928748 4.031475 1.487579 2.511469 10 C 4.111754 3.443970 4.462173 1.339987 2.498177 11 C 3.642612 4.088492 3.444205 2.490526 1.341392 12 H 2.802852 3.724499 3.109066 3.482226 2.192082 13 H 3.523164 3.744951 4.608258 3.953308 3.455099 14 H 3.937953 3.163294 5.292584 3.463024 3.964507 15 H 3.636727 2.308055 4.704258 2.210920 3.488344 16 H 4.689115 4.269006 4.741749 2.135830 2.788772 17 H 4.387024 4.648569 4.066492 2.778725 2.138101 18 H 4.745941 3.794852 5.208415 2.135812 3.495796 19 H 4.038597 4.778959 3.648970 3.488863 2.134629 6 7 8 9 10 6 C 0.000000 7 C 1.386286 0.000000 8 C 2.419591 1.411102 0.000000 9 C 2.752574 2.402539 1.391840 0.000000 10 C 3.771805 4.184447 3.658856 2.458470 0.000000 11 C 2.460324 3.660752 4.204239 3.774857 2.975324 12 H 1.090452 2.155230 3.412218 3.839143 4.664234 13 H 2.155466 1.090392 2.165115 3.387867 5.262426 14 H 3.400499 2.171207 1.084445 2.160680 4.508136 15 H 3.830620 3.398363 2.166575 1.091841 2.687218 16 H 4.232224 4.886270 4.575858 3.467540 1.081514 17 H 3.466539 4.574744 4.902232 4.232043 2.744517 18 H 4.641441 4.831859 4.021825 2.722458 1.080608 19 H 2.728247 4.031709 4.855636 4.645995 4.055364 11 12 13 14 15 11 C 0.000000 12 H 2.668196 0.000000 13 H 4.514930 2.493478 0.000000 14 H 5.277539 4.306946 2.493461 0.000000 15 H 4.668765 4.911145 4.297337 2.513369 0.000000 16 H 2.745827 4.958793 5.947474 5.484146 3.766789 17 H 1.079635 3.747133 5.489602 5.959258 4.964617 18 H 4.055876 5.605004 5.889573 4.682805 2.504010 19 H 1.080049 2.482670 4.697555 5.909395 5.607679 16 17 18 19 16 H 0.000000 17 H 2.140527 0.000000 18 H 1.803754 3.773746 0.000000 19 H 3.773725 1.801039 5.135909 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 16 0 1.623358 0.120443 -0.438869 2 8 0 0.799325 -0.814873 -1.218273 3 8 0 1.887900 1.508926 -0.627967 4 6 0 -1.421950 -0.007446 -0.390692 5 6 0 -0.779655 0.802723 0.678120 6 6 0 0.265898 0.105076 1.458242 7 6 0 0.218488 -1.274098 1.590232 8 6 0 -0.392167 -2.053184 0.584581 9 6 0 -0.905994 -1.395766 -0.529421 10 6 0 -2.408455 0.437985 -1.180606 11 6 0 -1.122469 2.071146 0.948145 12 1 0 0.815303 0.711360 2.179116 13 1 0 0.750045 -1.771265 2.402161 14 1 0 -0.326095 -3.135225 0.613619 15 1 0 -1.199919 -1.949851 -1.423131 16 1 0 -2.829097 1.431517 -1.105598 17 1 0 -1.885798 2.612696 0.409940 18 1 0 -2.863926 -0.157130 -1.959129 19 1 0 -0.654221 2.659776 1.723235 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2960141 1.0984091 0.9346768 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 349.4164440643 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\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\ALT Xylylene SO2- Product 1 EXO\hnt14_ALTEXOtsPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000267 -0.000035 0.005190 Ang= 0.60 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) = 0.952506765435E-02 A.U. after 16 cycles NFock= 15 Conv=0.35D-08 -V/T= 1.0003 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 16 0.000226443 0.000025769 -0.000791019 2 8 -0.000988317 -0.000535671 0.000353832 3 8 -0.000142729 0.000065019 -0.000122541 4 6 -0.000421303 0.000229531 0.000104535 5 6 -0.000154378 0.000080161 -0.000119064 6 6 0.000593744 0.000685872 0.000515656 7 6 -0.000136648 -0.000746743 0.000374968 8 6 0.000475597 -0.000304033 -0.000980930 9 6 0.001122164 0.000623026 0.000955985 10 6 -0.000001186 -0.000016040 -0.000087241 11 6 -0.000037237 -0.000046445 -0.000023113 12 1 -0.000047925 -0.000004424 -0.000070424 13 1 -0.000104875 0.000041715 -0.000048708 14 1 -0.000139244 0.000004625 -0.000100475 15 1 -0.000255945 -0.000097193 0.000033412 16 1 0.000010091 -0.000001663 0.000008190 17 1 0.000006451 0.000001859 0.000009955 18 1 0.000000755 -0.000000246 -0.000009814 19 1 -0.000005457 -0.000005119 -0.000003203 ------------------------------------------------------------------- Cartesian Forces: Max 0.001122164 RMS 0.000378826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001994485 RMS 0.000327981 Search for a saddle point. Step number 3 out of a maximum of 98 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 --- -0.06496 0.00181 0.00915 0.01070 0.01327 Eigenvalues --- 0.01688 0.01824 0.01931 0.01987 0.02124 Eigenvalues --- 0.02393 0.02878 0.03495 0.04197 0.04437 Eigenvalues --- 0.04577 0.06506 0.07768 0.07972 0.08539 Eigenvalues --- 0.08595 0.10179 0.10459 0.10685 0.10806 Eigenvalues --- 0.10923 0.13690 0.14409 0.14884 0.15626 Eigenvalues --- 0.17891 0.18754 0.26028 0.26374 0.26850 Eigenvalues --- 0.26902 0.27260 0.27934 0.27996 0.28057 Eigenvalues --- 0.30229 0.36928 0.37455 0.39210 0.45787 Eigenvalues --- 0.50279 0.57751 0.60134 0.71136 0.75576 Eigenvalues --- 0.77099 Eigenvectors required to have negative eigenvalues: R3 D19 D27 D36 R1 1 -0.75317 -0.20732 0.19896 -0.19010 0.17951 D28 D21 D10 D39 R11 1 0.17588 -0.17023 0.16632 -0.15750 -0.14190 RFO step: Lambda0=4.580814738D-05 Lambda=-2.65047721D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00509002 RMS(Int)= 0.00002366 Iteration 2 RMS(Cart)= 0.00003907 RMS(Int)= 0.00000190 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77817 -0.00060 0.00000 0.00251 0.00251 2.78068 R2 2.69485 -0.00001 0.00000 0.00046 0.00046 2.69531 R3 3.64481 0.00112 0.00000 -0.02137 -0.02137 3.62344 R4 2.81009 0.00003 0.00000 -0.00007 -0.00007 2.81002 R5 2.81112 -0.00031 0.00000 0.00029 0.00029 2.81140 R6 2.53221 0.00007 0.00000 -0.00003 -0.00003 2.53218 R7 2.79557 -0.00005 0.00000 0.00013 0.00013 2.79570 R8 2.53486 0.00004 0.00000 -0.00003 -0.00003 2.53483 R9 2.61970 -0.00069 0.00000 0.00175 0.00175 2.62145 R10 2.06066 -0.00002 0.00000 -0.00005 -0.00005 2.06061 R11 2.66660 0.00037 0.00000 -0.00207 -0.00207 2.66452 R12 2.06054 0.00003 0.00000 0.00005 0.00005 2.06059 R13 2.63020 -0.00076 0.00000 0.00199 0.00199 2.63218 R14 2.04930 0.00000 0.00000 -0.00004 -0.00004 2.04927 R15 2.06328 -0.00015 0.00000 -0.00019 -0.00019 2.06309 R16 2.04376 0.00001 0.00000 0.00010 0.00010 2.04386 R17 2.04205 0.00001 0.00000 0.00003 0.00003 2.04209 R18 2.04021 0.00000 0.00000 -0.00006 -0.00006 2.04015 R19 2.04100 0.00000 0.00000 -0.00003 -0.00003 2.04096 A1 2.28250 -0.00004 0.00000 -0.00137 -0.00137 2.28113 A2 2.09191 0.00199 0.00000 0.00389 0.00389 2.09580 A3 2.01052 0.00002 0.00000 -0.00054 -0.00054 2.00997 A4 2.16589 0.00002 0.00000 0.00047 0.00047 2.16635 A5 2.10669 -0.00004 0.00000 0.00010 0.00010 2.10679 A6 2.01238 0.00001 0.00000 -0.00092 -0.00092 2.01145 A7 2.15254 0.00001 0.00000 0.00020 0.00021 2.15275 A8 2.11812 -0.00002 0.00000 0.00074 0.00074 2.11886 A9 2.08887 0.00004 0.00000 -0.00109 -0.00110 2.08777 A10 2.02918 0.00000 0.00000 -0.00019 -0.00019 2.02899 A11 2.10300 0.00003 0.00000 -0.00083 -0.00084 2.10216 A12 2.09004 -0.00015 0.00000 -0.00074 -0.00075 2.08930 A13 2.10347 0.00009 0.00000 -0.00034 -0.00034 2.10312 A14 2.08277 0.00005 0.00000 0.00082 0.00082 2.08359 A15 2.05939 0.00027 0.00000 -0.00071 -0.00071 2.05868 A16 2.10069 -0.00009 0.00000 0.00114 0.00114 2.10182 A17 2.11205 -0.00018 0.00000 -0.00086 -0.00086 2.11119 A18 1.62972 -0.00011 0.00000 0.00298 0.00298 1.63270 A19 1.67268 0.00056 0.00000 0.00042 0.00043 1.67310 A20 1.66947 -0.00051 0.00000 -0.00068 -0.00068 1.66879 A21 2.08774 -0.00008 0.00000 -0.00124 -0.00125 2.08649 A22 2.04495 0.00021 0.00000 0.00077 0.00077 2.04572 A23 2.11159 -0.00012 0.00000 -0.00032 -0.00032 2.11127 A24 2.15415 0.00000 0.00000 -0.00015 -0.00015 2.15400 A25 2.15548 0.00000 0.00000 0.00013 0.00013 2.15561 A26 1.97355 0.00000 0.00000 0.00002 0.00002 1.97357 A27 2.15875 0.00000 0.00000 0.00007 0.00007 2.15882 A28 2.15199 0.00000 0.00000 -0.00004 -0.00004 2.15195 A29 1.97241 0.00000 0.00000 -0.00003 -0.00003 1.97238 D1 -1.84758 -0.00040 0.00000 0.00208 0.00208 -1.84550 D2 0.98575 -0.00040 0.00000 -0.01147 -0.01147 0.97427 D3 -1.11292 -0.00038 0.00000 -0.01072 -0.01072 -1.12364 D4 3.04069 -0.00027 0.00000 -0.01035 -0.01035 3.03034 D5 -0.01296 -0.00016 0.00000 0.00112 0.00112 -0.01185 D6 -3.13655 -0.00006 0.00000 -0.00032 -0.00032 -3.13687 D7 3.11375 -0.00023 0.00000 0.00321 0.00321 3.11696 D8 -0.00984 -0.00013 0.00000 0.00177 0.00177 -0.00807 D9 -1.21536 -0.00065 0.00000 0.00268 0.00268 -1.21268 D10 0.50675 -0.00007 0.00000 0.00473 0.00473 0.51148 D11 -2.92783 -0.00004 0.00000 0.00178 0.00177 -2.92605 D12 1.94057 -0.00058 0.00000 0.00066 0.00066 1.94123 D13 -2.62051 0.00000 0.00000 0.00271 0.00271 -2.61780 D14 0.22810 0.00003 0.00000 -0.00025 -0.00025 0.22785 D15 -0.00495 0.00003 0.00000 -0.00101 -0.00101 -0.00596 D16 3.13414 0.00003 0.00000 -0.00065 -0.00065 3.13349 D17 3.12098 -0.00005 0.00000 0.00119 0.00119 3.12217 D18 -0.02312 -0.00004 0.00000 0.00155 0.00155 -0.02156 D19 -0.47076 0.00022 0.00000 -0.00664 -0.00664 -0.47741 D20 3.04013 0.00002 0.00000 -0.00046 -0.00046 3.03967 D21 2.65321 0.00012 0.00000 -0.00524 -0.00524 2.64798 D22 -0.11907 -0.00008 0.00000 0.00094 0.00094 -0.11813 D23 -0.00832 -0.00004 0.00000 0.00061 0.00061 -0.00770 D24 -3.13933 -0.00005 0.00000 0.00034 0.00034 -3.13900 D25 -3.13085 0.00006 0.00000 -0.00089 -0.00089 -3.13174 D26 0.02132 0.00006 0.00000 -0.00117 -0.00117 0.02015 D27 0.48569 -0.00013 0.00000 0.00637 0.00637 0.49206 D28 -2.78279 -0.00018 0.00000 0.00401 0.00401 -2.77877 D29 -3.04101 0.00006 0.00000 0.00006 0.00006 -3.04095 D30 -0.02630 0.00002 0.00000 -0.00230 -0.00230 -0.02860 D31 0.02263 -0.00004 0.00000 -0.00013 -0.00013 0.02250 D32 3.00662 0.00000 0.00000 -0.00327 -0.00327 3.00334 D33 -2.99359 0.00000 0.00000 0.00228 0.00228 -2.99131 D34 -0.00961 0.00005 0.00000 -0.00086 -0.00086 -0.01046 D35 1.17074 0.00032 0.00000 -0.00193 -0.00193 1.16882 D36 -0.52661 0.00013 0.00000 -0.00543 -0.00543 -0.53204 D37 2.91939 0.00004 0.00000 -0.00254 -0.00254 2.91685 D38 -1.81216 0.00027 0.00000 0.00104 0.00104 -1.81113 D39 2.77367 0.00007 0.00000 -0.00246 -0.00246 2.77121 D40 -0.06352 -0.00001 0.00000 0.00043 0.00043 -0.06309 Item Value Threshold Converged? Maximum Force 0.001994 0.000450 NO RMS Force 0.000328 0.000300 NO Maximum Displacement 0.027083 0.001800 NO RMS Displacement 0.005091 0.001200 NO Predicted change in Energy= 9.662314D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.629035 -0.021751 -0.417406 2 8 0 -0.756988 0.856616 -1.213165 3 8 0 -1.983093 -1.391598 -0.597631 4 6 0 1.411279 -0.087596 -0.406951 5 6 0 0.731595 -0.837967 0.682151 6 6 0 -0.257947 -0.061583 1.461074 7 6 0 -0.114882 1.313570 1.574388 8 6 0 0.532129 2.035519 0.550531 9 6 0 0.983463 1.328866 -0.561711 10 6 0 2.355542 -0.608069 -1.202563 11 6 0 0.994987 -2.121615 0.968782 12 1 0 -0.836856 -0.619431 2.197757 13 1 0 -0.601388 1.855600 2.385883 14 1 0 0.538612 3.119854 0.562926 15 1 0 1.299067 1.849512 -1.467923 16 1 0 2.711702 -1.625740 -1.117265 17 1 0 1.715195 -2.719710 0.431080 18 1 0 2.838009 -0.055561 -1.996107 19 1 0 0.499196 -2.666592 1.758502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.471471 0.000000 3 O 1.426296 2.633759 0.000000 4 C 3.041044 2.498579 3.641228 0.000000 5 C 2.729067 2.946136 3.051865 1.487001 0.000000 6 C 2.325974 2.871182 2.997221 2.505297 1.479421 7 C 2.836016 2.896819 3.940281 2.866729 2.478249 8 C 3.136860 2.482389 4.403379 2.489436 2.883406 9 C 2.944509 1.917441 4.025254 1.487730 2.511134 10 C 4.103302 3.439950 4.450125 1.339972 2.498441 11 C 3.635442 4.086584 3.443187 2.490617 1.341374 12 H 2.797114 3.717457 3.118380 3.481589 2.191998 13 H 3.526888 3.738359 4.621121 3.953070 3.454685 14 H 3.940739 3.155206 5.297083 3.462650 3.964316 15 H 3.630288 2.297413 4.694122 2.211479 3.488179 16 H 4.680233 4.266509 4.729264 2.135775 2.789141 17 H 4.379815 4.648155 4.061953 2.778972 2.138098 18 H 4.737923 3.790655 5.194589 2.135884 3.496027 19 H 4.032260 4.777217 3.652222 3.488883 2.134575 6 7 8 9 10 6 C 0.000000 7 C 1.387210 0.000000 8 C 2.418914 1.410005 0.000000 9 C 2.750656 2.401981 1.392890 0.000000 10 C 3.771463 4.184154 3.658788 2.458660 0.000000 11 C 2.460880 3.660473 4.203681 3.774700 2.976015 12 H 1.090427 2.155534 3.411192 3.837198 4.664087 13 H 2.156111 1.090417 2.164659 3.387848 5.262134 14 H 3.400399 2.170892 1.084425 2.161097 4.507283 15 H 3.828264 3.397373 2.167245 1.091741 2.688171 16 H 4.232403 4.886115 4.575686 3.467729 1.081564 17 H 3.466961 4.574241 4.901644 4.232261 2.745517 18 H 4.640806 4.831409 4.021823 2.722769 1.080626 19 H 2.729066 4.031461 4.854907 4.645598 4.056038 11 12 13 14 15 11 C 0.000000 12 H 2.668818 0.000000 13 H 4.513849 2.493315 0.000000 14 H 5.276930 4.306604 2.494215 0.000000 15 H 4.669031 4.908672 4.296928 2.513247 0.000000 16 H 2.746742 4.959263 5.947129 5.483249 3.767742 17 H 1.079601 3.747704 5.488285 5.958375 4.965599 18 H 4.056584 5.604559 5.889297 4.681787 2.505319 19 H 1.080031 2.483716 4.696287 5.908799 5.607567 16 17 18 19 16 H 0.000000 17 H 2.141768 0.000000 18 H 1.803824 3.774870 0.000000 19 H 3.774730 1.800978 5.136596 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 16 0 1.619608 0.123894 -0.435658 2 8 0 0.796540 -0.815386 -1.213823 3 8 0 1.884257 1.511614 -0.631905 4 6 0 -1.418488 -0.002560 -0.391714 5 6 0 -0.776162 0.799608 0.683048 6 6 0 0.268789 0.094793 1.457645 7 6 0 0.214323 -1.285515 1.584670 8 6 0 -0.396505 -2.056633 0.574530 9 6 0 -0.903484 -1.390540 -0.538769 10 6 0 -2.402222 0.449572 -1.181250 11 6 0 -1.117268 2.066697 0.961288 12 1 0 0.818998 0.695111 2.182849 13 1 0 0.742779 -1.787957 2.395407 14 1 0 -0.334163 -3.139041 0.596553 15 1 0 -1.195089 -1.938692 -1.436764 16 1 0 -2.821197 1.443448 -1.100939 17 1 0 -1.879585 2.612913 0.426441 18 1 0 -2.857130 -0.139858 -1.964437 19 1 0 -0.648626 2.649417 1.740569 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2948476 1.1017873 0.9367121 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 349.5505835481 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\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\ALT Xylylene SO2- Product 1 EXO\hnt14_ALTEXOtsPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002469 0.000020 0.000684 Ang= -0.29 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) = 0.953605982687E-02 A.U. after 15 cycles NFock= 14 Conv=0.42D-08 -V/T= 1.0003 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 16 -0.000140246 0.000063583 0.000022005 2 8 0.000096827 -0.000015812 -0.000050517 3 8 0.000071582 0.000012754 0.000066768 4 6 -0.000016789 0.000023940 0.000023641 5 6 0.000039713 -0.000013390 0.000003893 6 6 -0.000007427 -0.000137632 -0.000047663 7 6 -0.000008743 0.000077692 -0.000015968 8 6 0.000005547 -0.000011881 0.000056680 9 6 0.000003021 0.000008148 -0.000044255 10 6 -0.000002672 -0.000004024 -0.000002381 11 6 -0.000007888 -0.000006376 -0.000010280 12 1 -0.000002786 0.000003557 0.000003933 13 1 -0.000007176 0.000003411 -0.000005203 14 1 -0.000013017 0.000004675 -0.000005368 15 1 -0.000010830 -0.000006742 0.000006120 16 1 -0.000000094 -0.000001443 -0.000000358 17 1 -0.000001670 -0.000001004 -0.000000782 18 1 0.000000548 0.000000483 -0.000000752 19 1 0.000002102 0.000000062 0.000000487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140246 RMS 0.000038195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000189052 RMS 0.000047116 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06857 0.00143 0.00962 0.01072 0.01345 Eigenvalues --- 0.01679 0.01812 0.01927 0.01986 0.02132 Eigenvalues --- 0.02387 0.02883 0.03897 0.04223 0.04442 Eigenvalues --- 0.04571 0.06534 0.07772 0.08001 0.08539 Eigenvalues --- 0.08595 0.10195 0.10456 0.10686 0.10807 Eigenvalues --- 0.10921 0.13696 0.14455 0.14885 0.15647 Eigenvalues --- 0.17892 0.19089 0.26031 0.26376 0.26850 Eigenvalues --- 0.26902 0.27264 0.27934 0.28002 0.28063 Eigenvalues --- 0.30720 0.36951 0.37458 0.39231 0.45799 Eigenvalues --- 0.50281 0.57757 0.60302 0.71130 0.75576 Eigenvalues --- 0.77100 Eigenvectors required to have negative eigenvalues: R3 D19 D27 D36 R1 1 -0.75815 -0.20152 0.19437 -0.19157 0.17863 D10 D28 D21 D39 D13 1 0.16972 0.16556 -0.16211 -0.14767 0.14180 RFO step: Lambda0=1.403486750D-07 Lambda=-1.82977117D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00229281 RMS(Int)= 0.00000295 Iteration 2 RMS(Cart)= 0.00000375 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78068 0.00004 0.00000 -0.00010 -0.00010 2.78057 R2 2.69531 -0.00004 0.00000 -0.00001 -0.00001 2.69529 R3 3.62344 -0.00005 0.00000 0.00098 0.00098 3.62442 R4 2.81002 -0.00004 0.00000 -0.00006 -0.00006 2.80997 R5 2.81140 0.00001 0.00000 -0.00006 -0.00006 2.81134 R6 2.53218 0.00000 0.00000 0.00002 0.00002 2.53220 R7 2.79570 -0.00003 0.00000 -0.00004 -0.00004 2.79566 R8 2.53483 0.00000 0.00000 0.00000 0.00000 2.53483 R9 2.62145 0.00012 0.00000 -0.00006 -0.00006 2.62139 R10 2.06061 0.00000 0.00000 0.00002 0.00002 2.06063 R11 2.66452 0.00002 0.00000 0.00017 0.00017 2.66469 R12 2.06059 0.00000 0.00000 0.00001 0.00001 2.06060 R13 2.63218 0.00001 0.00000 -0.00016 -0.00016 2.63202 R14 2.04927 0.00000 0.00000 0.00001 0.00001 2.04928 R15 2.06309 -0.00001 0.00000 -0.00006 -0.00006 2.06303 R16 2.04386 0.00000 0.00000 -0.00001 -0.00001 2.04385 R17 2.04209 0.00000 0.00000 -0.00001 -0.00001 2.04208 R18 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R19 2.04096 0.00000 0.00000 0.00001 0.00001 2.04097 A1 2.28113 0.00004 0.00000 0.00012 0.00012 2.28125 A2 2.09580 -0.00019 0.00000 0.00030 0.00030 2.09610 A3 2.00997 0.00006 0.00000 0.00013 0.00013 2.01011 A4 2.16635 -0.00003 0.00000 -0.00006 -0.00006 2.16629 A5 2.10679 -0.00003 0.00000 -0.00007 -0.00007 2.10671 A6 2.01145 -0.00004 0.00000 -0.00004 -0.00005 2.01141 A7 2.15275 0.00001 0.00000 0.00002 0.00002 2.15277 A8 2.11886 0.00002 0.00000 0.00003 0.00003 2.11889 A9 2.08777 0.00000 0.00000 0.00028 0.00028 2.08805 A10 2.02899 0.00001 0.00000 0.00001 0.00001 2.02901 A11 2.10216 0.00000 0.00000 0.00003 0.00003 2.10218 A12 2.08930 0.00002 0.00000 0.00006 0.00006 2.08936 A13 2.10312 -0.00001 0.00000 0.00002 0.00002 2.10314 A14 2.08359 -0.00001 0.00000 -0.00011 -0.00011 2.08348 A15 2.05868 -0.00005 0.00000 -0.00002 -0.00002 2.05865 A16 2.10182 0.00002 0.00000 -0.00010 -0.00010 2.10173 A17 2.11119 0.00002 0.00000 0.00003 0.00003 2.11122 A18 1.63270 0.00004 0.00000 -0.00004 -0.00004 1.63266 A19 1.67310 -0.00010 0.00000 0.00030 0.00030 1.67340 A20 1.66879 0.00003 0.00000 -0.00067 -0.00067 1.66812 A21 2.08649 0.00000 0.00000 -0.00016 -0.00016 2.08633 A22 2.04572 -0.00005 0.00000 0.00003 0.00003 2.04575 A23 2.11127 0.00005 0.00000 0.00025 0.00025 2.11152 A24 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A25 2.15561 0.00000 0.00000 0.00001 0.00001 2.15562 A26 1.97357 0.00000 0.00000 -0.00001 -0.00001 1.97357 A27 2.15882 0.00000 0.00000 0.00000 0.00000 2.15882 A28 2.15195 0.00000 0.00000 -0.00001 -0.00001 2.15193 A29 1.97238 0.00000 0.00000 0.00001 0.00001 1.97239 D1 -1.84550 0.00018 0.00000 0.00177 0.00177 -1.84373 D2 0.97427 0.00014 0.00000 0.00363 0.00363 0.97790 D3 -1.12364 0.00015 0.00000 0.00376 0.00376 -1.11988 D4 3.03034 0.00011 0.00000 0.00358 0.00358 3.03392 D5 -0.01185 0.00003 0.00000 -0.00203 -0.00203 -0.01387 D6 -3.13687 0.00000 0.00000 -0.00247 -0.00247 -3.13934 D7 3.11696 0.00004 0.00000 -0.00213 -0.00213 3.11483 D8 -0.00807 0.00002 0.00000 -0.00257 -0.00257 -0.01064 D9 -1.21268 0.00008 0.00000 0.00097 0.00097 -1.21171 D10 0.51148 0.00000 0.00000 0.00127 0.00127 0.51275 D11 -2.92605 0.00003 0.00000 0.00174 0.00174 -2.92431 D12 1.94123 0.00007 0.00000 0.00107 0.00107 1.94230 D13 -2.61780 -0.00002 0.00000 0.00137 0.00137 -2.61643 D14 0.22785 0.00001 0.00000 0.00185 0.00185 0.22970 D15 -0.00596 -0.00001 0.00000 -0.00013 -0.00013 -0.00609 D16 3.13349 -0.00001 0.00000 -0.00006 -0.00006 3.13343 D17 3.12217 0.00001 0.00000 -0.00023 -0.00023 3.12194 D18 -0.02156 0.00001 0.00000 -0.00016 -0.00016 -0.02173 D19 -0.47741 -0.00001 0.00000 0.00183 0.00183 -0.47557 D20 3.03967 -0.00001 0.00000 0.00095 0.00095 3.04063 D21 2.64798 0.00001 0.00000 0.00227 0.00227 2.65024 D22 -0.11813 0.00001 0.00000 0.00138 0.00138 -0.11675 D23 -0.00770 0.00001 0.00000 0.00011 0.00011 -0.00759 D24 -3.13900 0.00001 0.00000 0.00019 0.00019 -3.13880 D25 -3.13174 -0.00001 0.00000 -0.00036 -0.00036 -3.13210 D26 0.02015 -0.00001 0.00000 -0.00028 -0.00028 0.01987 D27 0.49206 -0.00001 0.00000 -0.00068 -0.00068 0.49138 D28 -2.77877 0.00000 0.00000 -0.00092 -0.00092 -2.77969 D29 -3.04095 0.00000 0.00000 0.00024 0.00024 -3.04071 D30 -0.02860 0.00000 0.00000 0.00000 0.00000 -0.02860 D31 0.02250 0.00002 0.00000 -0.00015 -0.00015 0.02235 D32 3.00334 0.00001 0.00000 -0.00076 -0.00076 3.00258 D33 -2.99131 0.00002 0.00000 0.00008 0.00008 -2.99123 D34 -0.01046 0.00000 0.00000 -0.00054 -0.00054 -0.01100 D35 1.16882 0.00000 0.00000 0.00002 0.00002 1.16884 D36 -0.53204 0.00000 0.00000 -0.00008 -0.00008 -0.53211 D37 2.91685 -0.00001 0.00000 -0.00053 -0.00053 2.91632 D38 -1.81113 0.00001 0.00000 0.00065 0.00065 -1.81047 D39 2.77121 0.00002 0.00000 0.00056 0.00056 2.77176 D40 -0.06309 0.00001 0.00000 0.00010 0.00010 -0.06299 Item Value Threshold Converged? Maximum Force 0.000189 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.012921 0.001800 NO RMS Displacement 0.002293 0.001200 NO Predicted change in Energy=-8.447126D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.630790 -0.019840 -0.416294 2 8 0 -0.757049 0.854941 -1.214041 3 8 0 -1.984229 -1.390580 -0.590793 4 6 0 1.412040 -0.087413 -0.406782 5 6 0 0.731754 -0.838212 0.681607 6 6 0 -0.257263 -0.061743 1.461072 7 6 0 -0.114722 1.313473 1.573917 8 6 0 0.531863 2.035469 0.549701 9 6 0 0.983442 1.328699 -0.562261 10 6 0 2.357657 -0.607258 -1.201213 11 6 0 0.993834 -2.122436 0.966865 12 1 0 -0.836015 -0.619581 2.197903 13 1 0 -0.601483 1.855625 2.385187 14 1 0 0.537227 3.119824 0.561518 15 1 0 1.298281 1.848913 -1.468949 16 1 0 2.714613 -1.624589 -1.115260 17 1 0 1.713406 -2.720701 0.428503 18 1 0 2.840570 -0.054514 -1.994314 19 1 0 0.497449 -2.667751 1.755986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.471417 0.000000 3 O 1.426288 2.633776 0.000000 4 C 3.043596 2.498929 3.642355 0.000000 5 C 2.730702 2.945639 3.049701 1.486970 0.000000 6 C 2.326550 2.871642 2.993054 2.505217 1.479400 7 C 2.834982 2.897507 3.936106 2.866471 2.478404 8 C 3.136002 2.483088 4.401052 2.489217 2.883643 9 C 2.945178 1.917961 4.025216 1.487697 2.511187 10 C 4.107172 3.440869 4.454007 1.339981 2.498382 11 C 3.636302 4.084938 3.439590 2.490607 1.341376 12 H 2.797389 3.717770 3.112822 3.481572 2.191998 13 H 3.524931 3.738986 4.615874 3.952818 3.454919 14 H 3.938770 3.155544 5.294271 3.462553 3.964633 15 H 3.630397 2.297246 4.694714 2.211447 3.488049 16 H 4.684688 4.267349 4.733809 2.135778 2.789059 17 H 4.380866 4.646108 4.059642 2.778980 2.138099 18 H 4.741774 3.791939 5.199388 2.135893 3.495976 19 H 4.032324 4.775373 3.646542 3.488866 2.134573 6 7 8 9 10 6 C 0.000000 7 C 1.387181 0.000000 8 C 2.419011 1.410095 0.000000 9 C 2.750737 2.401968 1.392805 0.000000 10 C 3.771360 4.183684 3.658309 2.458588 0.000000 11 C 2.460882 3.660994 4.204238 3.774741 2.975961 12 H 1.090439 2.155533 3.411298 3.837281 4.664085 13 H 2.156102 1.090424 2.164677 3.387785 5.261613 14 H 3.400409 2.170920 1.084433 2.161045 4.506919 15 H 3.828231 3.397397 2.167291 1.091710 2.688258 16 H 4.232260 4.885593 4.575207 3.467661 1.081559 17 H 3.466958 4.574777 4.902233 4.232269 2.745483 18 H 4.640724 4.830882 4.021215 2.722679 1.080620 19 H 2.729074 4.032127 4.855572 4.645650 4.055987 11 12 13 14 15 11 C 0.000000 12 H 2.668778 0.000000 13 H 4.514603 2.493337 0.000000 14 H 5.277697 4.306588 2.494119 0.000000 15 H 4.668779 4.908614 4.296920 2.513407 0.000000 16 H 2.746667 4.959239 5.946555 5.482887 3.767799 17 H 1.079601 3.747670 5.489088 5.959264 4.965282 18 H 4.056516 5.604576 5.888667 4.681249 2.505534 19 H 1.080036 2.483630 4.697284 5.909683 5.607298 16 17 18 19 16 H 0.000000 17 H 2.141747 0.000000 18 H 1.803812 3.774797 0.000000 19 H 3.774660 1.800990 5.136533 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 16 0 1.620410 0.122191 -0.438086 2 8 0 0.794565 -0.815810 -1.214744 3 8 0 1.883397 1.510523 -0.632173 4 6 0 -1.420174 -0.004182 -0.389615 5 6 0 -0.775873 0.801185 0.681524 6 6 0 0.270249 0.098539 1.456470 7 6 0 0.217240 -1.281544 1.586208 8 6 0 -0.394480 -2.055267 0.578478 9 6 0 -0.903948 -1.391831 -0.535166 10 6 0 -2.406781 0.444968 -1.177283 11 6 0 -1.115911 2.069360 0.956106 12 1 0 0.821224 0.700749 2.179538 13 1 0 0.747595 -1.782000 2.396943 14 1 0 -0.330426 -3.137546 0.602230 15 1 0 -1.196064 -1.941673 -1.431922 16 1 0 -2.826903 1.438423 -1.097818 17 1 0 -1.878806 2.614182 0.420663 18 1 0 -2.863139 -0.146711 -1.957919 19 1 0 -0.645684 2.654438 1.732668 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2957773 1.1015134 0.9362329 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 349.5542338330 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\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\ALT Xylylene SO2- Product 1 EXO\hnt14_ALTEXOtsPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000982 -0.000620 -0.000158 Ang= 0.13 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) = 0.953550839375E-02 A.U. after 13 cycles NFock= 12 Conv=0.34D-08 -V/T= 1.0003 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 16 0.000043018 -0.000039308 0.000045767 2 8 -0.000024879 0.000013922 -0.000044984 3 8 -0.000036622 -0.000013284 -0.000030198 4 6 -0.000013572 -0.000005834 -0.000011900 5 6 -0.000008880 0.000015417 -0.000003454 6 6 0.000006793 0.000005918 0.000019414 7 6 0.000009857 0.000029019 -0.000003451 8 6 -0.000032962 -0.000004316 0.000011093 9 6 0.000055334 -0.000006000 0.000010599 10 6 -0.000002096 -0.000001003 -0.000003614 11 6 -0.000000978 -0.000001337 0.000001060 12 1 0.000001512 -0.000002494 0.000001292 13 1 -0.000000424 0.000001889 0.000000612 14 1 0.000002633 0.000000523 0.000004357 15 1 0.000003123 0.000008083 0.000004921 16 1 -0.000000107 -0.000000143 -0.000000423 17 1 0.000000108 -0.000000300 -0.000000092 18 1 -0.000000411 -0.000000388 -0.000000392 19 1 -0.000001449 -0.000000363 -0.000000605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055334 RMS 0.000017501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085657 RMS 0.000017882 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06448 -0.00152 0.00928 0.01072 0.01336 Eigenvalues --- 0.01668 0.01798 0.01923 0.01985 0.02133 Eigenvalues --- 0.02427 0.02880 0.04080 0.04406 0.04561 Eigenvalues --- 0.04810 0.06542 0.07777 0.08206 0.08540 Eigenvalues --- 0.08595 0.10207 0.10456 0.10687 0.10808 Eigenvalues --- 0.10921 0.13702 0.14499 0.14888 0.15663 Eigenvalues --- 0.17896 0.19764 0.26035 0.26384 0.26850 Eigenvalues --- 0.26902 0.27266 0.27934 0.28013 0.28070 Eigenvalues --- 0.31043 0.36971 0.37461 0.39268 0.45810 Eigenvalues --- 0.50280 0.57793 0.60531 0.71178 0.75576 Eigenvalues --- 0.77106 Eigenvectors required to have negative eigenvalues: R3 D19 D27 D36 R1 1 -0.76634 -0.19956 0.19202 -0.18942 0.17674 D10 D28 D21 D39 D13 1 0.16704 0.16199 -0.16182 -0.14475 0.13902 RFO step: Lambda0=1.897759584D-08 Lambda=-1.51846158D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15165912 RMS(Int)= 0.00991163 Iteration 2 RMS(Cart)= 0.01864565 RMS(Int)= 0.00119204 Iteration 3 RMS(Cart)= 0.00018500 RMS(Int)= 0.00118773 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00118773 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78057 0.00004 0.00000 0.00475 0.00475 2.78532 R2 2.69529 0.00003 0.00000 -0.00080 -0.00080 2.69449 R3 3.62442 0.00004 0.00000 -0.02837 -0.02837 3.59605 R4 2.80997 0.00001 0.00000 0.00138 0.00012 2.81008 R5 2.81134 -0.00001 0.00000 0.00108 0.00047 2.81181 R6 2.53220 0.00000 0.00000 -0.00168 -0.00168 2.53052 R7 2.79566 0.00001 0.00000 0.00132 0.00086 2.79652 R8 2.53483 0.00000 0.00000 0.00100 0.00100 2.53583 R9 2.62139 0.00000 0.00000 0.00219 0.00291 2.62430 R10 2.06063 0.00000 0.00000 0.00030 0.00030 2.06093 R11 2.66469 -0.00003 0.00000 -0.00589 -0.00463 2.66006 R12 2.06060 0.00000 0.00000 0.00034 0.00034 2.06095 R13 2.63202 0.00003 0.00000 0.00420 0.00470 2.63672 R14 2.04928 0.00000 0.00000 -0.00022 -0.00022 2.04907 R15 2.06303 0.00000 0.00000 0.00002 0.00002 2.06306 R16 2.04385 0.00000 0.00000 -0.00057 -0.00057 2.04328 R17 2.04208 0.00000 0.00000 -0.00023 -0.00023 2.04185 R18 2.04015 0.00000 0.00000 0.00025 0.00025 2.04040 R19 2.04097 0.00000 0.00000 0.00060 0.00060 2.04158 A1 2.28125 -0.00001 0.00000 0.00760 0.00760 2.28885 A2 2.09610 0.00002 0.00000 -0.00095 -0.00095 2.09515 A3 2.01011 -0.00002 0.00000 -0.00496 -0.01068 1.99943 A4 2.16629 0.00001 0.00000 0.00351 0.00595 2.17225 A5 2.10671 0.00001 0.00000 0.00096 0.00340 2.11012 A6 2.01141 0.00002 0.00000 0.00322 -0.00225 2.00915 A7 2.15277 -0.00001 0.00000 -0.00462 -0.00204 2.15073 A8 2.11889 -0.00001 0.00000 0.00178 0.00436 2.12325 A9 2.08805 0.00000 0.00000 0.01644 0.01344 2.10148 A10 2.02901 0.00000 0.00000 -0.00312 -0.00171 2.02730 A11 2.10218 0.00000 0.00000 -0.00427 -0.00305 2.09913 A12 2.08936 -0.00002 0.00000 0.00208 0.00102 2.09038 A13 2.10314 0.00001 0.00000 -0.00292 -0.00241 2.10073 A14 2.08348 0.00001 0.00000 0.00115 0.00173 2.08521 A15 2.05865 0.00002 0.00000 0.00019 -0.00108 2.05757 A16 2.10173 -0.00001 0.00000 0.00013 0.00080 2.10253 A17 2.11122 -0.00001 0.00000 0.00067 0.00130 2.11252 A18 1.63266 -0.00004 0.00000 0.01477 0.01512 1.64778 A19 1.67340 0.00004 0.00000 0.03459 0.03490 1.70831 A20 1.66812 0.00000 0.00000 -0.01633 -0.01653 1.65159 A21 2.08633 0.00000 0.00000 -0.02000 -0.02271 2.06361 A22 2.04575 0.00002 0.00000 0.01133 0.01236 2.05811 A23 2.11152 -0.00002 0.00000 -0.00136 -0.00032 2.11120 A24 2.15400 0.00000 0.00000 0.00061 0.00061 2.15461 A25 2.15562 0.00000 0.00000 -0.00007 -0.00007 2.15555 A26 1.97357 0.00000 0.00000 -0.00054 -0.00054 1.97303 A27 2.15882 0.00000 0.00000 0.00003 0.00003 2.15885 A28 2.15193 0.00000 0.00000 0.00038 0.00038 2.15231 A29 1.97239 0.00000 0.00000 -0.00044 -0.00044 1.97194 D1 -1.84373 -0.00009 0.00000 -0.20049 -0.20049 -2.04422 D2 0.97790 -0.00005 0.00000 0.08621 0.08530 1.06321 D3 -1.11988 -0.00005 0.00000 0.09964 0.10053 -1.01935 D4 3.03392 -0.00003 0.00000 0.09780 0.09782 3.13173 D5 -0.01387 -0.00001 0.00000 -0.20983 -0.20950 -0.22337 D6 -3.13934 0.00000 0.00000 -0.23663 -0.23638 2.90746 D7 3.11483 -0.00001 0.00000 -0.25318 -0.25305 2.86178 D8 -0.01064 -0.00001 0.00000 -0.27998 -0.27993 -0.29057 D9 -1.21171 -0.00003 0.00000 0.10969 0.10975 -1.10196 D10 0.51275 -0.00001 0.00000 0.15539 0.15488 0.66763 D11 -2.92431 -0.00001 0.00000 0.11884 0.11868 -2.80563 D12 1.94230 -0.00003 0.00000 0.15141 0.15157 2.09387 D13 -2.61643 -0.00001 0.00000 0.19711 0.19670 -2.41973 D14 0.22970 -0.00001 0.00000 0.16056 0.16049 0.39019 D15 -0.00609 0.00000 0.00000 0.00523 0.00552 -0.00057 D16 3.13343 0.00000 0.00000 0.00680 0.00709 3.14052 D17 3.12194 0.00000 0.00000 -0.04045 -0.04074 3.08120 D18 -0.02173 0.00000 0.00000 -0.03888 -0.03917 -0.06090 D19 -0.47557 0.00001 0.00000 0.15540 0.15546 -0.32011 D20 3.04063 0.00000 0.00000 0.13112 0.13089 -3.11167 D21 2.65024 0.00000 0.00000 0.18157 0.18181 2.83205 D22 -0.11675 0.00000 0.00000 0.15729 0.15724 0.04050 D23 -0.00759 0.00000 0.00000 0.00201 0.00207 -0.00552 D24 -3.13880 0.00000 0.00000 0.00563 0.00569 -3.13311 D25 -3.13210 0.00000 0.00000 -0.02640 -0.02646 3.12463 D26 0.01987 0.00000 0.00000 -0.02278 -0.02284 -0.00296 D27 0.49138 -0.00001 0.00000 -0.02565 -0.02643 0.46495 D28 -2.77969 -0.00001 0.00000 -0.02280 -0.02320 -2.80289 D29 -3.04071 0.00000 0.00000 0.00017 -0.00035 -3.04107 D30 -0.02860 0.00000 0.00000 0.00302 0.00287 -0.02572 D31 0.02235 -0.00001 0.00000 -0.03656 -0.03659 -0.01424 D32 3.00258 -0.00001 0.00000 -0.02958 -0.02929 2.97329 D33 -2.99123 -0.00001 0.00000 -0.03908 -0.03948 -3.03071 D34 -0.01100 0.00000 0.00000 -0.03209 -0.03218 -0.04318 D35 1.16884 -0.00001 0.00000 0.00724 0.00729 1.17613 D36 -0.53211 0.00001 0.00000 -0.02662 -0.02573 -0.55784 D37 2.91632 0.00000 0.00000 0.00932 0.00960 2.92592 D38 -1.81047 -0.00002 0.00000 0.00026 0.00000 -1.81047 D39 2.77176 0.00000 0.00000 -0.03359 -0.03302 2.73875 D40 -0.06299 0.00000 0.00000 0.00234 0.00231 -0.06068 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.459896 0.001800 NO RMS Displacement 0.164489 0.001200 NO Predicted change in Energy=-4.315550D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.651789 -0.066457 -0.307286 2 8 0 -0.791679 0.716162 -1.212926 3 8 0 -2.156172 -1.396270 -0.408712 4 6 0 1.441903 -0.076422 -0.404426 5 6 0 0.722322 -0.843202 0.647008 6 6 0 -0.183400 -0.041837 1.499916 7 6 0 -0.049090 1.338849 1.564816 8 6 0 0.507615 2.038784 0.477785 9 6 0 0.923306 1.299807 -0.630344 10 6 0 2.514160 -0.525047 -1.069384 11 6 0 0.861512 -2.167023 0.816804 12 1 0 -0.697838 -0.582152 2.295414 13 1 0 -0.477433 1.895796 2.398935 14 1 0 0.476599 3.122239 0.447600 15 1 0 1.173422 1.792168 -1.572087 16 1 0 2.957980 -1.496145 -0.898766 17 1 0 1.500617 -2.785510 0.204562 18 1 0 3.024842 0.045360 -1.831826 19 1 0 0.333711 -2.726773 1.575272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.473929 0.000000 3 O 1.425865 2.640259 0.000000 4 C 3.095233 2.504147 3.832513 0.000000 5 C 2.674026 2.860624 3.115470 1.487032 0.000000 6 C 2.328681 2.881680 3.060911 2.503862 1.479854 7 C 2.836952 2.941944 3.976869 2.846747 2.489738 8 C 3.116312 2.509183 4.436353 2.474932 2.894923 9 C 2.932944 1.902950 4.098919 1.487948 2.502901 10 C 4.259839 3.534088 4.796615 1.339093 2.501582 11 C 3.463038 3.894303 3.346993 2.489752 1.341904 12 H 2.819577 3.742042 3.178336 3.481866 2.191401 13 H 3.543047 3.812588 4.640985 3.928400 3.465655 14 H 3.907387 3.186704 5.299215 3.448071 3.978048 15 H 3.610544 2.269010 4.754553 2.219717 3.474630 16 H 4.862492 4.364968 5.138548 2.135059 2.795340 17 H 4.194389 4.418778 3.959570 2.777313 2.138706 18 H 4.920123 3.924137 5.562954 2.134947 3.497966 19 H 3.816217 4.571034 3.450499 3.488789 2.135540 6 7 8 9 10 6 C 0.000000 7 C 1.388721 0.000000 8 C 2.418933 1.407646 0.000000 9 C 2.750057 2.401210 1.395291 0.000000 10 C 3.756544 4.121089 3.604606 2.460419 0.000000 11 C 2.464731 3.698629 4.234264 3.757255 2.997505 12 H 1.090598 2.155201 3.409721 3.837960 4.652103 13 H 2.156180 1.090606 2.163696 3.390251 5.180670 14 H 3.399168 2.169101 1.084319 2.163971 4.444726 15 H 3.826452 3.397086 2.169353 1.091722 2.723927 16 H 4.211527 4.811331 4.516072 3.468328 1.081258 17 H 3.470100 4.611097 4.933002 4.209533 2.785660 18 H 4.626113 4.760185 3.955310 2.726472 1.080499 19 H 2.735318 4.083617 4.893388 4.628791 4.073838 11 12 13 14 15 11 C 0.000000 12 H 2.670145 0.000000 13 H 4.560966 2.489884 0.000000 14 H 5.316085 4.303049 2.494402 0.000000 15 H 4.634574 4.908826 4.301752 2.516701 0.000000 16 H 2.790777 4.939957 5.846551 5.412895 3.801449 17 H 1.079732 3.749620 5.535574 6.000764 4.921247 18 H 4.073067 5.593410 5.795635 4.599621 2.558625 19 H 1.080355 2.486382 4.764926 5.958439 5.570620 16 17 18 19 16 H 0.000000 17 H 2.236896 0.000000 18 H 1.803139 3.805780 0.000000 19 H 3.810787 1.801101 5.151235 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 16 0 1.608961 -0.139870 -0.429869 2 8 0 0.610078 -0.823662 -1.270777 3 8 0 2.257014 1.121214 -0.580826 4 6 0 -1.462803 0.230196 -0.341636 5 6 0 -0.596147 0.915758 0.653440 6 6 0 0.261013 0.020705 1.462220 7 6 0 -0.028299 -1.334352 1.555298 8 6 0 -0.727910 -1.972799 0.513955 9 6 0 -1.122130 -1.198811 -0.578003 10 6 0 -2.514468 0.795782 -0.947674 11 6 0 -0.570204 2.248029 0.811830 12 1 0 0.882365 0.503344 2.217459 13 1 0 0.382803 -1.931115 2.370338 14 1 0 -0.824671 -3.052672 0.497864 15 1 0 -1.484832 -1.665771 -1.495746 16 1 0 -2.831382 1.813293 -0.765039 17 1 0 -1.169530 2.932182 0.229967 18 1 0 -3.133563 0.283071 -1.669703 19 1 0 0.064384 2.748129 1.529023 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3519192 1.0790709 0.9065500 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 349.1881732929 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\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\ALT Xylylene SO2- Product 1 EXO\hnt14_ALTEXOtsPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995886 -0.005080 -0.012049 0.089671 Ang= -10.40 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) = 0.104927668511E-01 A.U. after 16 cycles NFock= 15 Conv=0.77D-08 -V/T= 1.0003 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 16 -0.002808706 -0.000096736 -0.003299605 2 8 -0.000000201 0.001228698 0.002887275 3 8 0.002145193 0.001151213 0.001449736 4 6 0.000563535 -0.000312468 0.000482351 5 6 0.000326515 -0.000617578 0.001020076 6 6 0.000255924 0.000046687 -0.000758047 7 6 -0.000479286 -0.002277465 0.001080247 8 6 -0.000215123 0.000344211 -0.001894155 9 6 0.000052570 0.001050300 -0.000254094 10 6 -0.000901074 -0.000548836 -0.000369892 11 6 0.000754299 0.000481168 0.000125465 12 1 -0.000159193 0.000173860 -0.000344479 13 1 -0.000097473 -0.000086209 -0.000101297 14 1 0.000104051 -0.000083171 -0.000132657 15 1 0.000435122 -0.000621368 -0.000040192 16 1 -0.000139982 -0.000028429 0.000009252 17 1 0.000053727 0.000129945 0.000061092 18 1 0.000034976 0.000068065 0.000051743 19 1 0.000075125 -0.000001888 0.000027182 ------------------------------------------------------------------- Cartesian Forces: Max 0.003299605 RMS 0.000972650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004119947 RMS 0.000873273 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06447 0.00226 0.00975 0.01080 0.01347 Eigenvalues --- 0.01668 0.01797 0.01923 0.01986 0.02131 Eigenvalues --- 0.02427 0.02879 0.04084 0.04407 0.04561 Eigenvalues --- 0.04860 0.06545 0.07769 0.08238 0.08540 Eigenvalues --- 0.08595 0.10210 0.10469 0.10687 0.10810 Eigenvalues --- 0.10931 0.13668 0.14491 0.14861 0.15625 Eigenvalues --- 0.17877 0.19894 0.26025 0.26392 0.26850 Eigenvalues --- 0.26902 0.27253 0.27934 0.28014 0.28072 Eigenvalues --- 0.31106 0.36964 0.37455 0.39210 0.45800 Eigenvalues --- 0.50283 0.57760 0.60537 0.71163 0.75566 Eigenvalues --- 0.77111 Eigenvectors required to have negative eigenvalues: R3 D19 D27 D36 R1 1 -0.76627 -0.19879 0.19404 -0.18724 0.17671 D10 D28 D21 D39 R11 1 0.16735 0.16386 -0.16099 -0.14253 -0.13920 RFO step: Lambda0=1.570861503D-07 Lambda=-1.44263047D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10195711 RMS(Int)= 0.00246957 Iteration 2 RMS(Cart)= 0.00380294 RMS(Int)= 0.00046614 Iteration 3 RMS(Cart)= 0.00000484 RMS(Int)= 0.00046613 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046613 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78532 -0.00131 0.00000 -0.00403 -0.00403 2.78129 R2 2.69449 -0.00194 0.00000 -0.00051 -0.00051 2.69399 R3 3.59605 -0.00042 0.00000 0.01667 0.01667 3.61272 R4 2.81008 -0.00048 0.00000 0.00048 -0.00002 2.81006 R5 2.81181 0.00122 0.00000 0.00095 0.00068 2.81249 R6 2.53052 -0.00048 0.00000 0.00091 0.00091 2.53143 R7 2.79652 -0.00087 0.00000 -0.00134 -0.00149 2.79503 R8 2.53583 -0.00048 0.00000 -0.00081 -0.00081 2.53502 R9 2.62430 -0.00057 0.00000 -0.00322 -0.00291 2.62139 R10 2.06093 -0.00026 0.00000 -0.00042 -0.00042 2.06052 R11 2.66006 0.00205 0.00000 0.00380 0.00430 2.66436 R12 2.06095 -0.00008 0.00000 -0.00023 -0.00023 2.06072 R13 2.63672 -0.00127 0.00000 -0.00377 -0.00360 2.63312 R14 2.04907 -0.00008 0.00000 -0.00017 -0.00017 2.04889 R15 2.06306 -0.00015 0.00000 -0.00030 -0.00030 2.06275 R16 2.04328 -0.00003 0.00000 0.00040 0.00040 2.04368 R17 2.04185 0.00002 0.00000 0.00012 0.00012 2.04197 R18 2.04040 -0.00008 0.00000 -0.00022 -0.00022 2.04018 R19 2.04158 -0.00002 0.00000 -0.00040 -0.00040 2.04118 A1 2.28885 0.00108 0.00000 -0.00169 -0.00169 2.28716 A2 2.09515 0.00112 0.00000 0.00534 0.00534 2.10049 A3 1.99943 0.00109 0.00000 0.01183 0.00957 2.00900 A4 2.17225 -0.00102 0.00000 -0.00656 -0.00558 2.16667 A5 2.11012 -0.00007 0.00000 -0.00401 -0.00302 2.10710 A6 2.00915 -0.00038 0.00000 0.00442 0.00232 2.01147 A7 2.15073 -0.00042 0.00000 -0.00123 -0.00022 2.15051 A8 2.12325 0.00080 0.00000 -0.00306 -0.00205 2.12120 A9 2.10148 -0.00009 0.00000 -0.00562 -0.00670 2.09478 A10 2.02730 0.00016 0.00000 0.00043 0.00094 2.02824 A11 2.09913 -0.00013 0.00000 0.00085 0.00132 2.10045 A12 2.09038 0.00078 0.00000 0.00140 0.00099 2.09137 A13 2.10073 -0.00038 0.00000 0.00098 0.00117 2.10191 A14 2.08521 -0.00035 0.00000 -0.00252 -0.00230 2.08291 A15 2.05757 -0.00076 0.00000 0.00093 0.00039 2.05796 A16 2.10253 0.00067 0.00000 -0.00058 -0.00031 2.10222 A17 2.11252 0.00010 0.00000 -0.00089 -0.00063 2.11189 A18 1.64778 0.00232 0.00000 -0.00217 -0.00194 1.64584 A19 1.70831 -0.00222 0.00000 -0.03255 -0.03241 1.67590 A20 1.65159 -0.00014 0.00000 0.01222 0.01217 1.66376 A21 2.06361 -0.00042 0.00000 0.01603 0.01491 2.07852 A22 2.05811 -0.00078 0.00000 -0.01089 -0.01049 2.04762 A23 2.11120 0.00123 0.00000 0.00241 0.00285 2.11405 A24 2.15461 -0.00012 0.00000 -0.00079 -0.00079 2.15382 A25 2.15555 0.00003 0.00000 0.00026 0.00026 2.15582 A26 1.97303 0.00010 0.00000 0.00052 0.00052 1.97355 A27 2.15885 -0.00014 0.00000 -0.00025 -0.00026 2.15860 A28 2.15231 0.00010 0.00000 -0.00017 -0.00017 2.15214 A29 1.97194 0.00004 0.00000 0.00046 0.00045 1.97240 D1 -2.04422 0.00412 0.00000 0.16640 0.16640 -1.87782 D2 1.06321 0.00096 0.00000 -0.06496 -0.06537 0.99784 D3 -1.01935 0.00130 0.00000 -0.07552 -0.07513 -1.09448 D4 3.13173 0.00047 0.00000 -0.07466 -0.07464 3.05709 D5 -0.22337 0.00103 0.00000 0.12961 0.12965 -0.09372 D6 2.90746 0.00082 0.00000 0.14374 0.14381 3.05127 D7 2.86178 0.00110 0.00000 0.15504 0.15505 3.01683 D8 -0.29057 0.00088 0.00000 0.16917 0.16921 -0.12136 D9 -1.10196 0.00078 0.00000 -0.06314 -0.06311 -1.16506 D10 0.66763 -0.00055 0.00000 -0.09880 -0.09895 0.56868 D11 -2.80563 -0.00021 0.00000 -0.07428 -0.07434 -2.87997 D12 2.09387 0.00075 0.00000 -0.08745 -0.08745 2.00642 D13 -2.41973 -0.00057 0.00000 -0.12312 -0.12329 -2.54302 D14 0.39019 -0.00024 0.00000 -0.09860 -0.09868 0.29151 D15 -0.00057 0.00002 0.00000 -0.00226 -0.00211 -0.00267 D16 3.14052 0.00002 0.00000 -0.00344 -0.00329 3.13723 D17 3.08120 0.00013 0.00000 0.02517 0.02502 3.10622 D18 -0.06090 0.00012 0.00000 0.02399 0.02384 -0.03706 D19 -0.32011 -0.00064 0.00000 -0.09291 -0.09279 -0.41290 D20 -3.11167 -0.00044 0.00000 -0.07989 -0.07989 3.09162 D21 2.83205 -0.00042 0.00000 -0.10681 -0.10670 2.72536 D22 0.04050 -0.00022 0.00000 -0.09378 -0.09380 -0.05331 D23 -0.00552 0.00020 0.00000 0.00011 0.00012 -0.00540 D24 -3.13311 0.00006 0.00000 -0.00286 -0.00285 -3.13596 D25 3.12463 -0.00004 0.00000 0.01519 0.01518 3.13980 D26 -0.00296 -0.00018 0.00000 0.01221 0.01220 0.00924 D27 0.46495 -0.00010 0.00000 0.01304 0.01278 0.47773 D28 -2.80289 0.00035 0.00000 0.01158 0.01141 -2.79148 D29 -3.04107 -0.00026 0.00000 -0.00068 -0.00082 -3.04189 D30 -0.02572 0.00019 0.00000 -0.00215 -0.00219 -0.02791 D31 -0.01424 0.00076 0.00000 0.02340 0.02336 0.00913 D32 2.97329 0.00086 0.00000 0.01935 0.01941 2.99270 D33 -3.03071 0.00032 0.00000 0.02461 0.02446 -3.00625 D34 -0.04318 0.00042 0.00000 0.02055 0.02051 -0.02267 D35 1.17613 0.00145 0.00000 0.00144 0.00140 1.17753 D36 -0.55784 0.00011 0.00000 0.01874 0.01909 -0.53875 D37 2.92592 0.00017 0.00000 -0.00405 -0.00398 2.92194 D38 -1.81047 0.00129 0.00000 0.00549 0.00534 -1.80513 D39 2.73875 -0.00005 0.00000 0.02279 0.02303 2.76178 D40 -0.06068 0.00002 0.00000 0.00000 -0.00004 -0.06071 Item Value Threshold Converged? Maximum Force 0.004120 0.000450 NO RMS Force 0.000873 0.000300 NO Maximum Displacement 0.277983 0.001800 NO RMS Displacement 0.101908 0.001200 NO Predicted change in Energy=-8.850819D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.647090 -0.028690 -0.375056 2 8 0 -0.777362 0.817873 -1.207577 3 8 0 -2.033160 -1.394169 -0.511947 4 6 0 1.422829 -0.083521 -0.405568 5 6 0 0.728211 -0.840748 0.669302 6 6 0 -0.229072 -0.054475 1.477398 7 6 0 -0.092896 1.322977 1.568793 8 6 0 0.519895 2.038231 0.519615 9 6 0 0.960872 1.319269 -0.589510 10 6 0 2.419938 -0.579018 -1.150365 11 6 0 0.943610 -2.143207 0.907550 12 1 0 -0.782923 -0.605002 2.238380 13 1 0 -0.559961 1.871037 2.387719 14 1 0 0.509516 3.122397 0.514298 15 1 0 1.253592 1.826397 -1.510727 16 1 0 2.810878 -1.580350 -1.031703 17 1 0 1.632267 -2.749929 0.339031 18 1 0 2.915216 -0.020837 -1.931871 19 1 0 0.436227 -2.695911 1.684590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.471797 0.000000 3 O 1.425596 2.637055 0.000000 4 C 3.070561 2.509297 3.697699 0.000000 5 C 2.718856 2.922405 3.053980 1.487022 0.000000 6 C 2.333029 2.875883 3.001168 2.505032 1.479065 7 C 2.832149 2.903765 3.934080 2.858979 2.482943 8 C 3.125447 2.480996 4.400407 2.484570 2.890384 9 C 2.943544 1.911770 4.041409 1.488307 2.510859 10 C 4.176683 3.489600 4.571884 1.339577 2.498325 11 C 3.581618 4.025358 3.381891 2.489225 1.341477 12 H 2.812288 3.728166 3.122527 3.482492 2.191143 13 H 3.524732 3.752675 4.608682 3.943882 3.459208 14 H 3.920618 3.151466 5.283724 3.458063 3.972199 15 H 3.625611 2.287749 4.708752 2.213098 3.484568 16 H 4.765744 4.319476 4.875399 2.135234 2.788894 17 H 4.320792 4.574661 3.999700 2.776333 2.138076 18 H 4.820619 3.855278 5.328100 2.135591 3.495904 19 H 3.961871 4.710001 3.552067 3.488084 2.134876 6 7 8 9 10 6 C 0.000000 7 C 1.387182 0.000000 8 C 2.420273 1.409920 0.000000 9 C 2.752317 2.401814 1.393387 0.000000 10 C 3.767962 4.162420 3.639917 2.459050 0.000000 11 C 2.462257 3.677774 4.220717 3.772298 2.976784 12 H 1.090378 2.154434 3.411476 3.839349 4.662895 13 H 2.155405 1.090486 2.164221 3.388403 5.234559 14 H 3.400822 2.170891 1.084228 2.161801 4.485676 15 H 3.829473 3.398515 2.169211 1.091561 2.697452 16 H 4.226722 4.860431 4.555143 3.467830 1.081471 17 H 3.467843 4.590977 4.918990 4.227450 2.748014 18 H 4.637973 4.807205 3.998388 2.723468 1.080564 19 H 2.731800 4.055224 4.876092 4.644185 4.056269 11 12 13 14 15 11 C 0.000000 12 H 2.667978 0.000000 13 H 4.534952 2.490539 0.000000 14 H 5.298082 4.305387 2.493870 0.000000 15 H 4.658531 4.910692 4.299866 2.516743 0.000000 16 H 2.750309 4.955821 5.913297 5.459141 3.776311 17 H 1.079617 3.747183 5.509657 5.981262 4.950531 18 H 4.056353 5.604327 5.857892 4.653069 2.520045 19 H 1.080144 2.482924 4.726923 5.935289 5.597268 16 17 18 19 16 H 0.000000 17 H 2.153126 0.000000 18 H 1.803683 3.775037 0.000000 19 H 3.776466 1.801100 5.136166 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 16 0 1.624999 0.024209 -0.446462 2 8 0 0.727813 -0.841951 -1.228134 3 8 0 2.001350 1.387409 -0.626374 4 6 0 -1.444111 0.070915 -0.364423 5 6 0 -0.712667 0.852479 0.667750 6 6 0 0.276361 0.085872 1.456274 7 6 0 0.148088 -1.289657 1.581729 8 6 0 -0.500770 -2.028514 0.571309 9 6 0 -0.984761 -1.334337 -0.535667 10 6 0 -2.469661 0.548062 -1.082088 11 6 0 -0.923298 2.159176 0.886240 12 1 0 0.856195 0.653776 2.184423 13 1 0 0.646870 -1.819069 2.394194 14 1 0 -0.487108 -3.112519 0.588518 15 1 0 -1.309707 -1.861619 -1.434493 16 1 0 -2.859165 1.550733 -0.970212 17 1 0 -1.634449 2.752014 0.330921 18 1 0 -2.991696 -0.027790 -1.832750 19 1 0 -0.389313 2.729485 1.632108 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3143502 1.0966003 0.9240470 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 349.4699763841 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\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\ALT Xylylene SO2- Product 1 EXO\hnt14_ALTEXOtsPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998193 0.007806 0.004457 -0.059416 Ang= 6.89 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) = 0.962722086734E-02 A.U. after 16 cycles NFock= 15 Conv=0.45D-08 -V/T= 1.0003 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 16 0.000063881 0.000106256 -0.000334288 2 8 -0.000204243 -0.000112882 0.000308492 3 8 0.000074437 -0.000121222 -0.000011809 4 6 -0.000081446 0.000214437 0.000292826 5 6 -0.000203335 0.000208842 -0.000093600 6 6 0.000094443 0.000263826 -0.000315735 7 6 0.000162494 -0.000214280 0.000272515 8 6 0.000214641 -0.000053129 -0.000095406 9 6 -0.000038784 -0.000121582 0.000194108 10 6 -0.000183906 -0.000100947 -0.000392222 11 6 0.000260086 -0.000021627 0.000343195 12 1 -0.000172368 -0.000034062 -0.000154644 13 1 -0.000063916 0.000006379 -0.000013123 14 1 0.000001499 0.000020167 -0.000013157 15 1 0.000055769 -0.000011557 0.000024768 16 1 0.000021683 0.000002430 -0.000016738 17 1 0.000000596 -0.000025359 0.000006225 18 1 0.000011228 -0.000003528 0.000005456 19 1 -0.000012761 -0.000002159 -0.000006864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000392222 RMS 0.000157561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000308649 RMS 0.000126542 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05319 0.00218 0.00998 0.01087 0.01320 Eigenvalues --- 0.01661 0.01797 0.01922 0.01987 0.02129 Eigenvalues --- 0.02431 0.02878 0.04059 0.04404 0.04555 Eigenvalues --- 0.04849 0.06551 0.07775 0.08242 0.08540 Eigenvalues --- 0.08595 0.10209 0.10463 0.10687 0.10809 Eigenvalues --- 0.10926 0.13697 0.14523 0.14885 0.15676 Eigenvalues --- 0.17906 0.20034 0.26035 0.26393 0.26850 Eigenvalues --- 0.26903 0.27265 0.27935 0.28016 0.28073 Eigenvalues --- 0.31124 0.36994 0.37470 0.39290 0.45821 Eigenvalues --- 0.50285 0.57802 0.60599 0.71178 0.75575 Eigenvalues --- 0.77113 Eigenvectors required to have negative eigenvalues: R3 D19 D27 D36 R1 1 -0.77366 -0.20060 0.19418 -0.18864 0.17001 D10 D21 D28 D39 D13 1 0.16681 -0.16322 0.16172 -0.14210 0.13672 RFO step: Lambda0=3.175978243D-08 Lambda=-1.86116918D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06174371 RMS(Int)= 0.00078374 Iteration 2 RMS(Cart)= 0.00136899 RMS(Int)= 0.00016677 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00016677 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78129 -0.00027 0.00000 -0.00203 -0.00203 2.77927 R2 2.69399 0.00010 0.00000 0.00157 0.00157 2.69555 R3 3.61272 0.00011 0.00000 0.01643 0.01643 3.62915 R4 2.81006 -0.00004 0.00000 -0.00015 -0.00031 2.80976 R5 2.81249 -0.00025 0.00000 -0.00170 -0.00175 2.81075 R6 2.53143 0.00015 0.00000 0.00098 0.00098 2.53241 R7 2.79503 -0.00016 0.00000 0.00042 0.00033 2.79536 R8 2.53502 0.00015 0.00000 0.00008 0.00008 2.53511 R9 2.62139 -0.00027 0.00000 -0.00061 -0.00055 2.62084 R10 2.06052 0.00000 0.00000 0.00026 0.00026 2.06078 R11 2.66436 -0.00006 0.00000 0.00064 0.00081 2.66517 R12 2.06072 0.00002 0.00000 -0.00011 -0.00011 2.06061 R13 2.63312 -0.00014 0.00000 -0.00185 -0.00175 2.63137 R14 2.04889 0.00002 0.00000 0.00052 0.00052 2.04941 R15 2.06275 -0.00001 0.00000 0.00032 0.00032 2.06307 R16 2.04368 0.00000 0.00000 0.00007 0.00007 2.04376 R17 2.04197 0.00000 0.00000 0.00008 0.00008 2.04205 R18 2.04018 0.00001 0.00000 -0.00004 -0.00004 2.04014 R19 2.04118 0.00000 0.00000 -0.00019 -0.00019 2.04099 A1 2.28716 -0.00016 0.00000 -0.00724 -0.00724 2.27992 A2 2.10049 0.00031 0.00000 -0.00337 -0.00337 2.09712 A3 2.00900 -0.00011 0.00000 0.00102 0.00025 2.00925 A4 2.16667 0.00020 0.00000 0.00056 0.00089 2.16756 A5 2.10710 -0.00009 0.00000 -0.00113 -0.00081 2.10629 A6 2.01147 -0.00001 0.00000 0.00041 -0.00040 2.01108 A7 2.15051 0.00015 0.00000 0.00287 0.00323 2.15374 A8 2.12120 -0.00014 0.00000 -0.00331 -0.00295 2.11824 A9 2.09478 0.00008 0.00000 -0.00644 -0.00692 2.08786 A10 2.02824 -0.00005 0.00000 0.00070 0.00092 2.02916 A11 2.10045 -0.00004 0.00000 0.00160 0.00177 2.10223 A12 2.09137 -0.00012 0.00000 -0.00290 -0.00309 2.08829 A13 2.10191 0.00005 0.00000 0.00168 0.00177 2.10367 A14 2.08291 0.00006 0.00000 0.00078 0.00088 2.08379 A15 2.05796 0.00000 0.00000 0.00039 0.00025 2.05821 A16 2.10222 0.00000 0.00000 -0.00049 -0.00041 2.10181 A17 2.11189 -0.00001 0.00000 -0.00058 -0.00052 2.11138 A18 1.64584 -0.00027 0.00000 -0.01586 -0.01586 1.62998 A19 1.67590 0.00030 0.00000 0.00251 0.00258 1.67848 A20 1.66376 -0.00002 0.00000 0.00131 0.00128 1.66504 A21 2.07852 0.00008 0.00000 0.00757 0.00725 2.08577 A22 2.04762 0.00001 0.00000 -0.00102 -0.00090 2.04673 A23 2.11405 -0.00010 0.00000 -0.00291 -0.00279 2.11126 A24 2.15382 0.00003 0.00000 0.00052 0.00052 2.15433 A25 2.15582 -0.00001 0.00000 -0.00031 -0.00031 2.15551 A26 1.97355 -0.00002 0.00000 -0.00021 -0.00021 1.97334 A27 2.15860 0.00003 0.00000 0.00048 0.00048 2.15908 A28 2.15214 -0.00002 0.00000 -0.00037 -0.00037 2.15178 A29 1.97240 -0.00001 0.00000 -0.00011 -0.00011 1.97229 D1 -1.87782 0.00018 0.00000 0.02784 0.02784 -1.84997 D2 0.99784 -0.00016 0.00000 -0.01621 -0.01637 0.98147 D3 -1.09448 -0.00025 0.00000 -0.02166 -0.02152 -1.11600 D4 3.05709 -0.00019 0.00000 -0.01938 -0.01936 3.03773 D5 -0.09372 0.00011 0.00000 0.07832 0.07831 -0.01541 D6 3.05127 0.00014 0.00000 0.09201 0.09201 -3.13990 D7 3.01683 0.00016 0.00000 0.09490 0.09490 3.11173 D8 -0.12136 0.00020 0.00000 0.10859 0.10861 -0.01276 D9 -1.16506 -0.00021 0.00000 -0.04600 -0.04596 -1.21102 D10 0.56868 0.00000 0.00000 -0.05097 -0.05101 0.51767 D11 -2.87997 -0.00004 0.00000 -0.03889 -0.03887 -2.91885 D12 2.00642 -0.00027 0.00000 -0.06200 -0.06195 1.94446 D13 -2.54302 -0.00006 0.00000 -0.06696 -0.06700 -2.61002 D14 0.29151 -0.00010 0.00000 -0.05488 -0.05487 0.23664 D15 -0.00267 -0.00003 0.00000 -0.00390 -0.00389 -0.00656 D16 3.13723 -0.00002 0.00000 -0.00399 -0.00398 3.13325 D17 3.10622 0.00003 0.00000 0.01361 0.01360 3.11982 D18 -0.03706 0.00004 0.00000 0.01351 0.01351 -0.02355 D19 -0.41290 -0.00020 0.00000 -0.06519 -0.06519 -0.47809 D20 3.09162 -0.00017 0.00000 -0.05350 -0.05356 3.03806 D21 2.72536 -0.00023 0.00000 -0.07861 -0.07858 2.64678 D22 -0.05331 -0.00020 0.00000 -0.06693 -0.06695 -0.12025 D23 -0.00540 -0.00002 0.00000 -0.00348 -0.00348 -0.00888 D24 -3.13596 -0.00001 0.00000 -0.00345 -0.00344 -3.13941 D25 3.13980 0.00002 0.00000 0.01103 0.01103 -3.13235 D26 0.00924 0.00003 0.00000 0.01107 0.01107 0.02031 D27 0.47773 0.00013 0.00000 0.01710 0.01694 0.49467 D28 -2.79148 0.00001 0.00000 0.01316 0.01308 -2.77840 D29 -3.04189 0.00010 0.00000 0.00464 0.00453 -3.03735 D30 -0.02791 -0.00002 0.00000 0.00070 0.00067 -0.02724 D31 0.00913 -0.00001 0.00000 0.01333 0.01332 0.02244 D32 2.99270 -0.00010 0.00000 0.00853 0.00858 3.00128 D33 -3.00625 0.00010 0.00000 0.01716 0.01707 -2.98918 D34 -0.02267 0.00001 0.00000 0.01235 0.01233 -0.01034 D35 1.17753 -0.00020 0.00000 -0.01331 -0.01326 1.16427 D36 -0.53875 -0.00008 0.00000 0.00221 0.00232 -0.53643 D37 2.92194 -0.00006 0.00000 -0.01078 -0.01071 2.91123 D38 -1.80513 -0.00011 0.00000 -0.00848 -0.00850 -1.81363 D39 2.76178 0.00001 0.00000 0.00703 0.00708 2.76886 D40 -0.06071 0.00003 0.00000 -0.00596 -0.00595 -0.06666 Item Value Threshold Converged? Maximum Force 0.000309 0.000450 YES RMS Force 0.000127 0.000300 YES Maximum Displacement 0.173153 0.001800 NO RMS Displacement 0.061806 0.001200 NO Predicted change in Energy=-1.001434D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.632186 -0.024588 -0.415908 2 8 0 -0.758762 0.848196 -1.214914 3 8 0 -1.987539 -1.394846 -0.591418 4 6 0 1.411891 -0.086994 -0.407386 5 6 0 0.730782 -0.837581 0.680483 6 6 0 -0.257393 -0.060209 1.459812 7 6 0 -0.111405 1.314131 1.575330 8 6 0 0.535449 2.035624 0.550585 9 6 0 0.982474 1.328570 -0.562601 10 6 0 2.359740 -0.604932 -1.200592 11 6 0 0.991521 -2.121977 0.966875 12 1 0 -0.838833 -0.617904 2.194747 13 1 0 -0.596763 1.856446 2.387337 14 1 0 0.542972 3.120029 0.562976 15 1 0 1.292631 1.848619 -1.471018 16 1 0 2.719250 -1.621267 -1.114097 17 1 0 1.710176 -2.721769 0.428998 18 1 0 2.842348 -0.051183 -1.993162 19 1 0 0.494236 -2.666042 1.756304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.470725 0.000000 3 O 1.426424 2.632465 0.000000 4 C 3.044728 2.497682 3.646980 0.000000 5 C 2.728855 2.941618 3.052465 1.486858 0.000000 6 C 2.325865 2.868924 2.997032 2.504726 1.479240 7 C 2.840769 2.902004 3.943758 2.866137 2.477881 8 C 3.142805 2.490372 4.408828 2.488245 2.882765 9 C 2.947712 1.920463 4.029739 1.487384 2.510143 10 C 4.109502 3.440471 4.460257 1.340096 2.499215 11 C 3.632487 4.079904 3.439737 2.491277 1.341521 12 H 2.792302 3.712364 3.112214 3.481195 2.192019 13 H 3.531086 3.744198 4.623650 3.952483 3.454491 14 H 3.946915 3.164906 5.302848 3.461446 3.963805 15 H 3.629974 2.296660 4.696091 2.211816 3.487162 16 H 4.687413 4.266729 4.741130 2.136030 2.790821 17 H 4.377217 4.641416 4.058949 2.780387 2.138368 18 H 4.744459 3.792433 5.205585 2.135925 3.496499 19 H 4.027090 4.769487 3.645126 3.489288 2.134623 6 7 8 9 10 6 C 0.000000 7 C 1.386891 0.000000 8 C 2.418224 1.410346 0.000000 9 C 2.748842 2.401568 1.392458 0.000000 10 C 3.771453 4.182715 3.656118 2.458114 0.000000 11 C 2.460419 3.659713 4.203207 3.774341 2.978484 12 H 1.090517 2.155363 3.410738 3.835217 4.664694 13 H 2.156164 1.090428 2.165102 3.387444 5.260469 14 H 3.399825 2.171252 1.084501 2.160882 4.504015 15 H 3.825697 3.396649 2.166835 1.091727 2.689194 16 H 4.233475 4.884893 4.573074 3.467286 1.081510 17 H 3.466671 4.573917 4.901791 4.232973 2.749272 18 H 4.640205 4.829376 4.018357 2.722013 1.080608 19 H 2.728227 4.030053 4.853980 4.644633 4.058511 11 12 13 14 15 11 C 0.000000 12 H 2.668352 0.000000 13 H 4.513115 2.493611 0.000000 14 H 5.276642 4.306298 2.494780 0.000000 15 H 4.669006 4.905579 4.296134 2.513086 0.000000 16 H 2.750673 4.961365 5.945626 5.479839 3.768652 17 H 1.079596 3.747207 5.487906 5.958767 4.967177 18 H 4.059011 5.604538 5.886876 4.677345 2.506692 19 H 1.080044 2.482776 4.694825 5.908047 5.606710 16 17 18 19 16 H 0.000000 17 H 2.147202 0.000000 18 H 1.803627 3.778981 0.000000 19 H 3.779079 1.800931 5.139028 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 16 0 1.623365 0.101935 -0.435844 2 8 0 0.783952 -0.818446 -1.217712 3 8 0 1.910004 1.486269 -0.625958 4 6 0 -1.419866 0.017462 -0.391361 5 6 0 -0.763276 0.808863 0.682567 6 6 0 0.270289 0.086441 1.455873 7 6 0 0.192257 -1.292357 1.583525 8 6 0 -0.430795 -2.052533 0.572084 9 6 0 -0.924349 -1.376950 -0.540989 10 6 0 -2.400775 0.482594 -1.177062 11 6 0 -1.082463 2.081470 0.962333 12 1 0 0.832568 0.677501 2.179555 13 1 0 0.712643 -1.803998 2.393745 14 1 0 -0.385744 -3.135900 0.592770 15 1 0 -1.219511 -1.918731 -1.441668 16 1 0 -2.807968 1.481069 -1.093962 17 1 0 -1.835458 2.641494 0.428573 18 1 0 -2.865202 -0.100225 -1.959586 19 1 0 -0.602945 2.655300 1.741614 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2961872 1.1001364 0.9354840 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 349.5139838362 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\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\ALT Xylylene SO2- Product 1 EXO\hnt14_ALTEXOtsPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999696 -0.004902 0.007842 -0.022850 Ang= -2.83 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) = 0.954316755298E-02 A.U. after 15 cycles NFock= 14 Conv=0.49D-08 -V/T= 1.0003 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 16 -0.000075598 -0.000170344 -0.000034593 2 8 -0.000037173 0.000412345 -0.000083674 3 8 0.000029666 0.000153441 0.000131605 4 6 0.000186494 -0.000181026 -0.000146320 5 6 0.000180815 -0.000344803 0.000041947 6 6 -0.000154003 -0.000303503 0.000437987 7 6 -0.000174266 0.000103971 -0.000201915 8 6 -0.000370098 0.000028500 -0.000197861 9 6 0.000362506 0.000223633 -0.000073888 10 6 -0.000131856 -0.000045215 0.000142228 11 6 -0.000012043 0.000148094 -0.000160363 12 1 0.000101840 0.000000543 0.000104702 13 1 0.000042031 -0.000004867 -0.000010730 14 1 -0.000021419 -0.000032723 0.000017012 15 1 0.000096594 -0.000033782 0.000013109 16 1 -0.000045716 -0.000010217 0.000009674 17 1 0.000013641 0.000041426 0.000001869 18 1 -0.000000070 0.000012914 0.000007861 19 1 0.000008653 0.000001615 0.000001350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000437987 RMS 0.000155568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000530736 RMS 0.000159280 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05897 0.00221 0.00992 0.01118 0.01369 Eigenvalues --- 0.01667 0.01802 0.01924 0.01971 0.02154 Eigenvalues --- 0.02343 0.02872 0.04047 0.04417 0.04565 Eigenvalues --- 0.04886 0.06556 0.07815 0.08259 0.08541 Eigenvalues --- 0.08595 0.10213 0.10455 0.10686 0.10808 Eigenvalues --- 0.10922 0.13720 0.14540 0.14889 0.15750 Eigenvalues --- 0.17913 0.20456 0.26035 0.26410 0.26850 Eigenvalues --- 0.26902 0.27273 0.27935 0.28019 0.28079 Eigenvalues --- 0.31075 0.36974 0.37515 0.39281 0.45809 Eigenvalues --- 0.50294 0.57840 0.60636 0.71173 0.75575 Eigenvalues --- 0.77111 Eigenvectors required to have negative eigenvalues: R3 D19 D36 D27 R1 1 -0.78157 -0.18768 -0.18352 0.17962 0.16812 D10 D28 D21 D39 R11 1 0.16104 0.15475 -0.15131 -0.13916 -0.13444 RFO step: Lambda0=2.478748371D-07 Lambda=-1.57402217D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00381473 RMS(Int)= 0.00000534 Iteration 2 RMS(Cart)= 0.00001102 RMS(Int)= 0.00000136 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77927 0.00009 0.00000 0.00144 0.00144 2.78070 R2 2.69555 -0.00017 0.00000 -0.00024 -0.00024 2.69531 R3 3.62915 -0.00003 0.00000 -0.00517 -0.00517 3.62398 R4 2.80976 0.00009 0.00000 0.00023 0.00023 2.80998 R5 2.81075 0.00035 0.00000 0.00060 0.00060 2.81135 R6 2.53241 -0.00020 0.00000 -0.00022 -0.00022 2.53219 R7 2.79536 0.00021 0.00000 0.00032 0.00032 2.79568 R8 2.53511 -0.00021 0.00000 -0.00027 -0.00027 2.53483 R9 2.62084 0.00029 0.00000 0.00064 0.00064 2.62149 R10 2.06078 0.00002 0.00000 -0.00015 -0.00015 2.06063 R11 2.66517 0.00025 0.00000 -0.00059 -0.00059 2.66458 R12 2.06061 -0.00003 0.00000 -0.00001 -0.00001 2.06060 R13 2.63137 0.00000 0.00000 0.00075 0.00075 2.63212 R14 2.04941 -0.00003 0.00000 -0.00012 -0.00012 2.04929 R15 2.06307 0.00000 0.00000 -0.00003 -0.00003 2.06303 R16 2.04376 0.00000 0.00000 0.00010 0.00010 2.04385 R17 2.04205 0.00000 0.00000 0.00003 0.00003 2.04208 R18 2.04014 -0.00001 0.00000 0.00001 0.00001 2.04015 R19 2.04099 0.00000 0.00000 -0.00002 -0.00002 2.04097 A1 2.27992 0.00026 0.00000 0.00131 0.00131 2.28124 A2 2.09712 -0.00027 0.00000 -0.00127 -0.00127 2.09585 A3 2.00925 0.00022 0.00000 0.00084 0.00083 2.01008 A4 2.16756 -0.00030 0.00000 -0.00126 -0.00126 2.16630 A5 2.10629 0.00008 0.00000 0.00044 0.00044 2.10673 A6 2.01108 0.00002 0.00000 0.00036 0.00036 2.01143 A7 2.15374 -0.00020 0.00000 -0.00099 -0.00099 2.15275 A8 2.11824 0.00018 0.00000 0.00064 0.00064 2.11888 A9 2.08786 -0.00018 0.00000 0.00014 0.00013 2.08799 A10 2.02916 0.00010 0.00000 -0.00015 -0.00015 2.02901 A11 2.10223 0.00010 0.00000 -0.00006 -0.00006 2.10216 A12 2.08829 0.00021 0.00000 0.00106 0.00106 2.08935 A13 2.10367 -0.00008 0.00000 -0.00055 -0.00055 2.10312 A14 2.08379 -0.00011 0.00000 -0.00027 -0.00027 2.08352 A15 2.05821 0.00002 0.00000 0.00048 0.00048 2.05869 A16 2.10181 0.00000 0.00000 -0.00007 -0.00007 2.10174 A17 2.11138 0.00000 0.00000 -0.00019 -0.00018 2.11120 A18 1.62998 0.00051 0.00000 0.00273 0.00273 1.63271 A19 1.67848 -0.00053 0.00000 -0.00509 -0.00509 1.67339 A20 1.66504 -0.00003 0.00000 0.00315 0.00316 1.66820 A21 2.08577 -0.00014 0.00000 0.00055 0.00054 2.08632 A22 2.04673 -0.00004 0.00000 -0.00093 -0.00093 2.04580 A23 2.11126 0.00020 0.00000 0.00019 0.00019 2.11145 A24 2.15433 -0.00004 0.00000 -0.00033 -0.00033 2.15400 A25 2.15551 0.00001 0.00000 0.00011 0.00011 2.15562 A26 1.97334 0.00003 0.00000 0.00023 0.00023 1.97357 A27 2.15908 -0.00005 0.00000 -0.00025 -0.00025 2.15883 A28 2.15178 0.00003 0.00000 0.00016 0.00016 2.15193 A29 1.97229 0.00002 0.00000 0.00010 0.00010 1.97238 D1 -1.84997 0.00011 0.00000 0.00510 0.00510 -1.84487 D2 0.98147 0.00007 0.00000 -0.00430 -0.00430 0.97717 D3 -1.11600 0.00020 0.00000 -0.00462 -0.00462 -1.12061 D4 3.03773 0.00010 0.00000 -0.00449 -0.00448 3.03325 D5 -0.01541 0.00011 0.00000 0.00178 0.00178 -0.01363 D6 -3.13990 0.00011 0.00000 0.00084 0.00084 -3.13907 D7 3.11173 0.00006 0.00000 0.00328 0.00328 3.11501 D8 -0.01276 0.00006 0.00000 0.00233 0.00233 -0.01043 D9 -1.21102 0.00013 0.00000 -0.00084 -0.00084 -1.21186 D10 0.51767 -0.00021 0.00000 -0.00506 -0.00506 0.51261 D11 -2.91885 -0.00010 0.00000 -0.00573 -0.00573 -2.92458 D12 1.94446 0.00018 0.00000 -0.00226 -0.00226 1.94221 D13 -2.61002 -0.00016 0.00000 -0.00649 -0.00649 -2.61651 D14 0.23664 -0.00005 0.00000 -0.00715 -0.00715 0.22949 D15 -0.00656 0.00005 0.00000 0.00053 0.00053 -0.00604 D16 3.13325 0.00003 0.00000 0.00020 0.00020 3.13345 D17 3.11982 0.00000 0.00000 0.00210 0.00210 3.12192 D18 -0.02355 -0.00002 0.00000 0.00178 0.00178 -0.02178 D19 -0.47809 0.00014 0.00000 0.00231 0.00231 -0.47578 D20 3.03806 0.00009 0.00000 0.00254 0.00254 3.04060 D21 2.64678 0.00014 0.00000 0.00322 0.00322 2.65000 D22 -0.12025 0.00009 0.00000 0.00345 0.00345 -0.11680 D23 -0.00888 0.00002 0.00000 0.00126 0.00126 -0.00761 D24 -3.13941 -0.00001 0.00000 0.00057 0.00057 -3.13883 D25 -3.13235 0.00002 0.00000 0.00026 0.00026 -3.13208 D26 0.02031 -0.00001 0.00000 -0.00043 -0.00043 0.01988 D27 0.49467 -0.00021 0.00000 -0.00326 -0.00326 0.49141 D28 -2.77840 -0.00002 0.00000 -0.00120 -0.00120 -2.77960 D29 -3.03735 -0.00016 0.00000 -0.00351 -0.00351 -3.04087 D30 -0.02724 0.00003 0.00000 -0.00146 -0.00146 -0.02870 D31 0.02244 0.00011 0.00000 -0.00001 -0.00001 0.02243 D32 3.00128 0.00023 0.00000 0.00152 0.00152 3.00280 D33 -2.98918 -0.00009 0.00000 -0.00202 -0.00203 -2.99120 D34 -0.01034 0.00003 0.00000 -0.00049 -0.00049 -0.01083 D35 1.16427 0.00041 0.00000 0.00458 0.00457 1.16885 D36 -0.53643 0.00015 0.00000 0.00428 0.00428 -0.53216 D37 2.91123 0.00008 0.00000 0.00516 0.00516 2.91639 D38 -1.81363 0.00028 0.00000 0.00302 0.00302 -1.81061 D39 2.76886 0.00003 0.00000 0.00272 0.00272 2.77158 D40 -0.06666 -0.00004 0.00000 0.00360 0.00360 -0.06306 Item Value Threshold Converged? Maximum Force 0.000531 0.000450 NO RMS Force 0.000159 0.000300 YES Maximum Displacement 0.013138 0.001800 NO RMS Displacement 0.003813 0.001200 NO Predicted change in Energy=-7.746169D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.630214 -0.020327 -0.416299 2 8 0 -0.756974 0.855148 -1.213960 3 8 0 -1.984359 -1.390724 -0.592127 4 6 0 1.411883 -0.087507 -0.406823 5 6 0 0.731703 -0.838136 0.681763 6 6 0 -0.257341 -0.061605 1.461151 7 6 0 -0.114707 1.313661 1.573906 8 6 0 0.531905 2.035498 0.549678 9 6 0 0.983388 1.328638 -0.562330 10 6 0 2.357351 -0.607502 -1.201327 11 6 0 0.993934 -2.122273 0.967273 12 1 0 -0.836018 -0.619357 2.198106 13 1 0 -0.601406 1.855870 2.385175 14 1 0 0.537526 3.119854 0.561504 15 1 0 1.298302 1.848877 -1.468980 16 1 0 2.714227 -1.624861 -1.115334 17 1 0 1.713533 -2.720579 0.428990 18 1 0 2.840195 -0.054876 -1.994554 19 1 0 0.497661 -2.667475 1.756541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.471485 0.000000 3 O 1.426297 2.633836 0.000000 4 C 3.042854 2.498801 3.642413 0.000000 5 C 2.730056 2.945697 3.050433 1.486980 0.000000 6 C 2.326221 2.871635 2.994178 2.505256 1.479410 7 C 2.834996 2.897402 3.937130 2.866538 2.478418 8 C 3.135967 2.482912 4.401625 2.489258 2.883598 9 C 2.944817 1.917725 4.025337 1.487702 2.511180 10 C 4.106302 3.440715 4.453651 1.339978 2.498390 11 C 3.635740 4.085155 3.440512 2.490601 1.341376 12 H 2.797266 3.717876 3.114337 3.481606 2.192010 13 H 3.525169 3.738906 4.617062 3.952885 3.454918 14 H 3.939027 3.155454 5.294911 3.462560 3.964574 15 H 3.630188 2.297104 4.694651 2.211484 3.488089 16 H 4.683732 4.267248 4.733421 2.135777 2.789067 17 H 4.380241 4.646343 4.060246 2.778964 2.138101 18 H 4.740953 3.791713 5.198809 2.135891 3.495985 19 H 4.031933 4.775653 3.647843 3.488866 2.134574 6 7 8 9 10 6 C 0.000000 7 C 1.387232 0.000000 8 C 2.418994 1.410035 0.000000 9 C 2.750757 2.401987 1.392857 0.000000 10 C 3.771393 4.183761 3.658377 2.458604 0.000000 11 C 2.460886 3.660974 4.204155 3.774730 2.975947 12 H 1.090438 2.155567 3.411272 3.837307 4.664106 13 H 2.156133 1.090424 2.164650 3.387821 5.261696 14 H 3.400421 2.170876 1.084435 2.161076 4.506941 15 H 3.828268 3.397382 2.167296 1.091711 2.688312 16 H 4.232288 4.885672 4.575262 3.467676 1.081561 17 H 3.466964 4.574755 4.902150 4.232255 2.745455 18 H 4.640762 4.830968 4.021316 2.722702 1.080622 19 H 2.729074 4.032095 4.855476 4.645645 4.055973 11 12 13 14 15 11 C 0.000000 12 H 2.668788 0.000000 13 H 4.514552 2.493348 0.000000 14 H 5.277580 4.306598 2.494113 0.000000 15 H 4.668833 4.908667 4.296911 2.513369 0.000000 16 H 2.746648 4.959250 5.946635 5.482895 3.767860 17 H 1.079602 3.747681 5.489033 5.959128 4.965343 18 H 4.056505 5.604603 5.888768 4.681306 2.505581 19 H 1.080036 2.483640 4.697210 5.909559 5.607357 16 17 18 19 16 H 0.000000 17 H 2.141710 0.000000 18 H 1.803816 3.774772 0.000000 19 H 3.774636 1.800988 5.136522 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 16 0 1.620029 0.122297 -0.437523 2 8 0 0.794675 -0.815824 -1.214690 3 8 0 1.884169 1.510319 -0.632320 4 6 0 -1.419848 -0.003587 -0.389968 5 6 0 -0.775704 0.801000 0.681866 6 6 0 0.270041 0.097691 1.456740 7 6 0 0.216517 -1.282484 1.585828 8 6 0 -0.395184 -2.055479 0.577611 9 6 0 -0.904073 -1.391363 -0.535956 10 6 0 -2.405976 0.446314 -1.177800 11 6 0 -1.115602 2.069069 0.957114 12 1 0 0.820920 0.699369 2.180322 13 1 0 0.746454 -1.783473 2.396508 14 1 0 -0.331697 -3.137802 0.600963 15 1 0 -1.196174 -1.940796 -1.432969 16 1 0 -2.825761 1.439888 -1.098017 17 1 0 -1.878226 2.614357 0.421759 18 1 0 -2.862228 -0.144808 -1.958924 19 1 0 -0.645524 2.653588 1.734186 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2956195 1.1015857 0.9363357 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 349.5535647260 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\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\ALT Xylylene SO2- Product 1 EXO\hnt14_ALTEXOtsPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.001737 -0.000421 -0.007401 Ang= 0.87 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) = 0.953542220088E-02 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -V/T= 1.0003 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 16 -0.000023959 -0.000009490 0.000019864 2 8 0.000019301 -0.000000576 -0.000016550 3 8 0.000002281 -0.000002852 -0.000000684 4 6 -0.000004599 -0.000000007 0.000001770 5 6 0.000005041 0.000009036 0.000005403 6 6 -0.000000669 -0.000008013 -0.000017941 7 6 0.000008209 0.000016239 0.000000574 8 6 -0.000021652 0.000003092 0.000017221 9 6 0.000011908 -0.000008116 -0.000007741 10 6 -0.000003604 -0.000002198 -0.000006330 11 6 -0.000002546 -0.000003528 -0.000001070 12 1 0.000001265 0.000000835 0.000000110 13 1 0.000001181 0.000000231 0.000001291 14 1 0.000000912 0.000001116 0.000000587 15 1 0.000006986 0.000005158 0.000004049 16 1 -0.000000225 -0.000000302 -0.000000742 17 1 -0.000000197 -0.000000542 0.000000027 18 1 0.000000332 0.000000045 0.000000102 19 1 0.000000036 -0.000000127 0.000000060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023959 RMS 0.000008185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030604 RMS 0.000005794 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06477 0.00200 0.00977 0.01103 0.01365 Eigenvalues --- 0.01668 0.01793 0.01918 0.01972 0.02138 Eigenvalues --- 0.02319 0.02869 0.04060 0.04427 0.04564 Eigenvalues --- 0.05406 0.06589 0.07845 0.08262 0.08541 Eigenvalues --- 0.08596 0.10224 0.10456 0.10687 0.10809 Eigenvalues --- 0.10923 0.13730 0.14570 0.14889 0.15783 Eigenvalues --- 0.17947 0.20772 0.26037 0.26416 0.26850 Eigenvalues --- 0.26902 0.27278 0.27935 0.28024 0.28086 Eigenvalues --- 0.31247 0.36975 0.37540 0.39286 0.45822 Eigenvalues --- 0.50313 0.57865 0.60698 0.71144 0.75575 Eigenvalues --- 0.77107 Eigenvectors required to have negative eigenvalues: R3 D19 R1 D27 D36 1 -0.77781 -0.19005 0.18302 0.18148 -0.17643 D28 D10 D21 R11 D39 1 0.15520 0.15385 -0.14880 -0.14186 -0.13905 RFO step: Lambda0=8.108372029D-10 Lambda=-4.30425803D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00059729 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78070 0.00003 0.00000 0.00008 0.00008 2.78078 R2 2.69531 0.00000 0.00000 0.00003 0.00003 2.69534 R3 3.62398 0.00000 0.00000 0.00013 0.00013 3.62410 R4 2.80998 -0.00001 0.00000 -0.00001 -0.00001 2.80997 R5 2.81135 -0.00001 0.00000 -0.00002 -0.00002 2.81133 R6 2.53219 0.00000 0.00000 0.00001 0.00001 2.53220 R7 2.79568 0.00000 0.00000 -0.00001 -0.00001 2.79567 R8 2.53483 0.00000 0.00000 0.00000 0.00000 2.53484 R9 2.62149 0.00001 0.00000 0.00002 0.00002 2.62151 R10 2.06063 0.00000 0.00000 0.00000 0.00000 2.06063 R11 2.66458 -0.00001 0.00000 -0.00004 -0.00004 2.66454 R12 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R13 2.63212 0.00002 0.00000 0.00002 0.00002 2.63214 R14 2.04929 0.00000 0.00000 0.00001 0.00001 2.04929 R15 2.06303 0.00000 0.00000 0.00001 0.00001 2.06304 R16 2.04385 0.00000 0.00000 0.00000 0.00000 2.04386 R17 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R18 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R19 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 A1 2.28124 -0.00001 0.00000 -0.00016 -0.00016 2.28108 A2 2.09585 0.00000 0.00000 0.00005 0.00005 2.09590 A3 2.01008 0.00000 0.00000 -0.00001 -0.00001 2.01007 A4 2.16630 0.00000 0.00000 0.00000 0.00000 2.16630 A5 2.10673 0.00000 0.00000 0.00001 0.00001 2.10674 A6 2.01143 0.00000 0.00000 0.00000 0.00000 2.01143 A7 2.15275 0.00000 0.00000 0.00002 0.00002 2.15277 A8 2.11888 0.00000 0.00000 -0.00001 -0.00001 2.11887 A9 2.08799 0.00001 0.00000 -0.00001 -0.00001 2.08798 A10 2.02901 0.00000 0.00000 -0.00003 -0.00003 2.02898 A11 2.10216 0.00000 0.00000 -0.00005 -0.00005 2.10212 A12 2.08935 -0.00001 0.00000 -0.00005 -0.00005 2.08930 A13 2.10312 0.00000 0.00000 0.00001 0.00001 2.10313 A14 2.08352 0.00000 0.00000 0.00004 0.00004 2.08356 A15 2.05869 0.00000 0.00000 0.00002 0.00002 2.05871 A16 2.10174 0.00000 0.00000 0.00002 0.00002 2.10176 A17 2.11120 0.00000 0.00000 -0.00003 -0.00003 2.11117 A18 1.63271 -0.00002 0.00000 -0.00034 -0.00034 1.63238 A19 1.67339 0.00000 0.00000 -0.00003 -0.00003 1.67337 A20 1.66820 0.00001 0.00000 0.00036 0.00036 1.66855 A21 2.08632 0.00001 0.00000 0.00015 0.00015 2.08647 A22 2.04580 0.00000 0.00000 -0.00003 -0.00003 2.04577 A23 2.11145 0.00000 0.00000 -0.00012 -0.00012 2.11133 A24 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A25 2.15562 0.00000 0.00000 0.00000 0.00000 2.15561 A26 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A27 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A28 2.15193 0.00000 0.00000 0.00000 0.00000 2.15194 A29 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 D1 -1.84487 0.00000 0.00000 0.00018 0.00018 -1.84469 D2 0.97717 0.00001 0.00000 0.00009 0.00009 0.97726 D3 -1.12061 0.00000 0.00000 0.00000 0.00000 -1.12062 D4 3.03325 0.00000 0.00000 0.00006 0.00006 3.03330 D5 -0.01363 0.00000 0.00000 0.00075 0.00075 -0.01288 D6 -3.13907 0.00000 0.00000 0.00061 0.00061 -3.13846 D7 3.11501 0.00000 0.00000 0.00112 0.00112 3.11613 D8 -0.01043 0.00000 0.00000 0.00098 0.00098 -0.00945 D9 -1.21186 0.00000 0.00000 -0.00049 -0.00049 -1.21235 D10 0.51261 0.00000 0.00000 -0.00069 -0.00069 0.51192 D11 -2.92458 0.00000 0.00000 -0.00071 -0.00071 -2.92529 D12 1.94221 0.00000 0.00000 -0.00084 -0.00084 1.94136 D13 -2.61651 -0.00001 0.00000 -0.00105 -0.00105 -2.61756 D14 0.22949 0.00000 0.00000 -0.00106 -0.00106 0.22842 D15 -0.00604 0.00000 0.00000 -0.00009 -0.00009 -0.00613 D16 3.13345 0.00000 0.00000 -0.00009 -0.00009 3.13336 D17 3.12192 0.00000 0.00000 0.00030 0.00030 3.12222 D18 -0.02178 0.00000 0.00000 0.00029 0.00029 -0.02148 D19 -0.47578 0.00000 0.00000 -0.00052 -0.00052 -0.47630 D20 3.04060 0.00000 0.00000 -0.00026 -0.00026 3.04034 D21 2.65000 0.00000 0.00000 -0.00038 -0.00038 2.64962 D22 -0.11680 0.00000 0.00000 -0.00012 -0.00012 -0.11692 D23 -0.00761 0.00000 0.00000 0.00016 0.00016 -0.00745 D24 -3.13883 0.00000 0.00000 0.00011 0.00011 -3.13872 D25 -3.13208 0.00000 0.00000 0.00001 0.00001 -3.13207 D26 0.01988 0.00000 0.00000 -0.00004 -0.00004 0.01984 D27 0.49141 0.00000 0.00000 0.00014 0.00014 0.49155 D28 -2.77960 0.00000 0.00000 0.00014 0.00014 -2.77946 D29 -3.04087 0.00000 0.00000 -0.00013 -0.00013 -3.04100 D30 -0.02870 0.00000 0.00000 -0.00012 -0.00012 -0.02882 D31 0.02243 -0.00001 0.00000 -0.00005 -0.00005 0.02237 D32 3.00280 0.00000 0.00000 0.00004 0.00004 3.00284 D33 -2.99120 0.00000 0.00000 -0.00006 -0.00006 -2.99126 D34 -0.01083 0.00000 0.00000 0.00004 0.00004 -0.01079 D35 1.16885 -0.00001 0.00000 -0.00006 -0.00006 1.16878 D36 -0.53216 0.00001 0.00000 0.00032 0.00032 -0.53184 D37 2.91639 0.00000 0.00000 0.00032 0.00032 2.91671 D38 -1.81061 -0.00001 0.00000 -0.00016 -0.00016 -1.81077 D39 2.77158 0.00000 0.00000 0.00022 0.00022 2.77180 D40 -0.06306 0.00000 0.00000 0.00022 0.00022 -0.06285 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002048 0.001800 NO RMS Displacement 0.000597 0.001200 YES Predicted change in Energy=-2.111585D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.629959 -0.020448 -0.416625 2 8 0 -0.756546 0.855152 -1.214037 3 8 0 -1.983697 -1.390935 -0.592699 4 6 0 1.411876 -0.087479 -0.406758 5 6 0 0.731802 -0.838030 0.681938 6 6 0 -0.257546 -0.061592 1.461024 7 6 0 -0.114962 1.313676 1.573957 8 6 0 0.531883 2.035561 0.549940 9 6 0 0.983698 1.328779 -0.561999 10 6 0 2.356707 -0.607763 -1.201840 11 6 0 0.994249 -2.122068 0.967711 12 1 0 -0.836299 -0.619405 2.197875 13 1 0 -0.601858 1.855800 2.385163 14 1 0 0.537549 3.119919 0.561838 15 1 0 1.299081 1.849215 -1.468376 16 1 0 2.713143 -1.625310 -1.116229 17 1 0 1.714077 -2.720311 0.429667 18 1 0 2.839416 -0.055205 -1.995198 19 1 0 0.497971 -2.667232 1.757001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.471526 0.000000 3 O 1.426312 2.633792 0.000000 4 C 3.042589 2.498461 3.641907 0.000000 5 C 2.730054 2.945635 3.050301 1.486973 0.000000 6 C 2.326108 2.871476 2.994082 2.505245 1.479406 7 C 2.835052 2.897375 3.937192 2.866653 2.478416 8 C 3.136078 2.482948 4.401663 2.489369 2.883560 9 C 2.944953 1.917792 4.025321 1.487690 2.511153 10 C 4.105485 3.439857 4.452361 1.339984 2.498391 11 C 3.635885 4.085235 3.440581 2.490609 1.341379 12 H 2.797187 3.717771 3.114335 3.481573 2.191987 13 H 3.525240 3.738913 4.617188 3.953010 3.454902 14 H 3.939212 3.155564 5.295039 3.462662 3.964533 15 H 3.630577 2.297488 4.694891 2.211456 3.488114 16 H 4.682687 4.266263 4.731735 2.135783 2.789072 17 H 4.380416 4.646469 4.060297 2.778982 2.138103 18 H 4.740085 3.790765 5.197460 2.135896 3.495985 19 H 4.032146 4.775779 3.648110 3.488869 2.134577 6 7 8 9 10 6 C 0.000000 7 C 1.387243 0.000000 8 C 2.418951 1.410013 0.000000 9 C 2.750716 2.401997 1.392870 0.000000 10 C 3.771401 4.184032 3.658672 2.458606 0.000000 11 C 2.460876 3.660904 4.204068 3.774714 2.975964 12 H 1.090440 2.155551 3.411225 3.837279 4.664064 13 H 2.156148 1.090423 2.164654 3.387847 5.262019 14 H 3.400401 2.170869 1.084438 2.161075 4.507274 15 H 3.828270 3.397368 2.167237 1.091714 2.688188 16 H 4.232309 4.885991 4.575586 3.467678 1.081562 17 H 3.466956 4.574695 4.902078 4.232255 2.745478 18 H 4.640763 4.831257 4.021658 2.722712 1.080623 19 H 2.729060 4.031974 4.855349 4.645621 4.055990 11 12 13 14 15 11 C 0.000000 12 H 2.668746 0.000000 13 H 4.514439 2.493327 0.000000 14 H 5.277475 4.306579 2.494145 0.000000 15 H 4.668889 4.908699 4.296904 2.513243 0.000000 16 H 2.746665 4.959201 5.947025 5.483276 3.767745 17 H 1.079601 3.747638 5.488927 5.959025 4.965416 18 H 4.056525 5.604557 5.889132 4.681713 2.505392 19 H 1.080035 2.483595 4.697024 5.909408 5.607417 16 17 18 19 16 H 0.000000 17 H 2.141718 0.000000 18 H 1.803818 3.774805 0.000000 19 H 3.774658 1.800985 5.136541 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 16 0 1.619891 0.122834 -0.437582 2 8 0 0.794631 -0.815330 -1.214875 3 8 0 1.883370 1.511029 -0.632154 4 6 0 -1.419691 -0.003773 -0.389975 5 6 0 -0.775905 0.800514 0.682289 6 6 0 0.270192 0.097267 1.456735 7 6 0 0.216972 -1.282956 1.585557 8 6 0 -0.394710 -2.055808 0.577250 9 6 0 -0.903943 -1.391533 -0.536082 10 6 0 -2.405218 0.446512 -1.178351 11 6 0 -1.116277 2.068320 0.958172 12 1 0 0.820957 0.698885 2.180457 13 1 0 0.747115 -1.784004 2.396064 14 1 0 -0.331063 -3.138131 0.600337 15 1 0 -1.196303 -1.940961 -1.433018 16 1 0 -2.824777 1.440192 -1.098682 17 1 0 -1.879175 2.613559 0.423159 18 1 0 -2.861151 -0.144373 -1.959840 19 1 0 -0.646380 2.652645 1.735498 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954344 1.1017074 0.9364882 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 349.5567008871 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\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\ALT Xylylene SO2- Product 1 EXO\hnt14_ALTEXOtsPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000151 0.000004 -0.000113 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953540456067E-02 A.U. after 11 cycles NFock= 10 Conv=0.82D-08 -V/T= 1.0003 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 16 0.000000929 0.000001828 0.000011609 2 8 0.000004478 0.000003079 -0.000012122 3 8 -0.000000522 -0.000000320 0.000000749 4 6 0.000000915 -0.000002535 -0.000001668 5 6 0.000001028 -0.000003649 -0.000003022 6 6 -0.000002503 -0.000011240 -0.000000013 7 6 -0.000000600 0.000010917 -0.000003726 8 6 -0.000007287 0.000001324 0.000007564 9 6 0.000008038 0.000000073 0.000000228 10 6 0.000000372 -0.000000245 0.000001565 11 6 0.000001684 0.000001247 0.000001203 12 1 -0.000002336 -0.000000404 -0.000000297 13 1 0.000000978 0.000000143 0.000000315 14 1 0.000001297 0.000000262 0.000000927 15 1 -0.000006015 -0.000000497 -0.000002884 16 1 0.000000328 0.000000295 0.000000105 17 1 -0.000000512 -0.000000194 -0.000000394 18 1 -0.000000288 -0.000000122 -0.000000193 19 1 0.000000017 0.000000038 0.000000054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012122 RMS 0.000003876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025661 RMS 0.000003874 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06162 0.00121 0.01023 0.01130 0.01302 Eigenvalues --- 0.01657 0.01758 0.01918 0.01975 0.02064 Eigenvalues --- 0.02350 0.02868 0.04030 0.04421 0.04562 Eigenvalues --- 0.05234 0.06605 0.07820 0.08265 0.08541 Eigenvalues --- 0.08596 0.10213 0.10456 0.10687 0.10809 Eigenvalues --- 0.10923 0.13736 0.14574 0.14888 0.15802 Eigenvalues --- 0.17942 0.20960 0.26037 0.26413 0.26850 Eigenvalues --- 0.26902 0.27273 0.27935 0.28025 0.28093 Eigenvalues --- 0.31105 0.36982 0.37516 0.39293 0.45814 Eigenvalues --- 0.50322 0.57863 0.60806 0.71128 0.75575 Eigenvalues --- 0.77105 Eigenvectors required to have negative eigenvalues: R3 D19 D27 R1 D36 1 -0.78988 -0.19129 0.17876 0.17819 -0.17434 D28 D10 R11 D21 R13 1 0.14942 0.14745 -0.14040 -0.14016 0.13167 RFO step: Lambda0=1.276320029D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011303 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78078 0.00001 0.00000 0.00000 0.00000 2.78078 R2 2.69534 0.00000 0.00000 0.00000 0.00000 2.69534 R3 3.62410 -0.00001 0.00000 0.00010 0.00010 3.62420 R4 2.80997 0.00000 0.00000 0.00000 0.00000 2.80997 R5 2.81133 0.00000 0.00000 0.00000 0.00000 2.81133 R6 2.53220 0.00000 0.00000 0.00000 0.00000 2.53220 R7 2.79567 0.00000 0.00000 0.00001 0.00001 2.79568 R8 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R9 2.62151 0.00001 0.00000 0.00001 0.00001 2.62152 R10 2.06063 0.00000 0.00000 0.00000 0.00000 2.06064 R11 2.66454 0.00000 0.00000 0.00000 0.00000 2.66454 R12 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R13 2.63214 0.00001 0.00000 0.00000 0.00000 2.63214 R14 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R15 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R16 2.04386 0.00000 0.00000 0.00000 0.00000 2.04385 R17 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R18 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R19 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 A1 2.28108 0.00000 0.00000 0.00001 0.00001 2.28109 A2 2.09590 -0.00003 0.00000 -0.00009 -0.00009 2.09581 A3 2.01007 0.00000 0.00000 0.00000 0.00000 2.01007 A4 2.16630 0.00000 0.00000 0.00000 0.00000 2.16630 A5 2.10674 0.00000 0.00000 0.00000 0.00000 2.10675 A6 2.01143 0.00000 0.00000 0.00000 0.00000 2.01143 A7 2.15277 0.00000 0.00000 0.00001 0.00001 2.15277 A8 2.11887 0.00000 0.00000 -0.00001 -0.00001 2.11886 A9 2.08798 0.00000 0.00000 -0.00002 -0.00002 2.08796 A10 2.02898 0.00000 0.00000 0.00001 0.00001 2.02899 A11 2.10212 0.00000 0.00000 0.00001 0.00001 2.10213 A12 2.08930 0.00000 0.00000 0.00000 0.00000 2.08930 A13 2.10313 0.00000 0.00000 0.00000 0.00000 2.10313 A14 2.08356 0.00000 0.00000 0.00000 0.00000 2.08356 A15 2.05871 0.00000 0.00000 0.00000 0.00000 2.05872 A16 2.10176 0.00000 0.00000 0.00000 0.00000 2.10175 A17 2.11117 0.00000 0.00000 0.00000 0.00000 2.11117 A18 1.63238 0.00000 0.00000 -0.00001 -0.00001 1.63236 A19 1.67337 -0.00001 0.00000 0.00002 0.00002 1.67339 A20 1.66855 0.00000 0.00000 -0.00015 -0.00015 1.66840 A21 2.08647 0.00000 0.00000 0.00001 0.00001 2.08648 A22 2.04577 0.00000 0.00000 0.00002 0.00002 2.04579 A23 2.11133 0.00000 0.00000 0.00002 0.00002 2.11135 A24 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A25 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A26 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A27 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A28 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A29 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 D1 -1.84469 0.00000 0.00000 -0.00021 -0.00021 -1.84490 D2 0.97726 0.00001 0.00000 0.00018 0.00018 0.97744 D3 -1.12062 0.00001 0.00000 0.00017 0.00017 -1.12045 D4 3.03330 0.00001 0.00000 0.00017 0.00017 3.03348 D5 -0.01288 0.00000 0.00000 0.00010 0.00010 -0.01278 D6 -3.13846 0.00000 0.00000 0.00016 0.00016 -3.13830 D7 3.11613 0.00000 0.00000 0.00011 0.00011 3.11624 D8 -0.00945 0.00000 0.00000 0.00016 0.00016 -0.00928 D9 -1.21235 0.00001 0.00000 -0.00009 -0.00009 -1.21244 D10 0.51192 0.00000 0.00000 -0.00007 -0.00007 0.51185 D11 -2.92529 0.00000 0.00000 0.00009 0.00009 -2.92519 D12 1.94136 0.00001 0.00000 -0.00010 -0.00010 1.94127 D13 -2.61756 0.00000 0.00000 -0.00008 -0.00008 -2.61763 D14 0.22842 0.00000 0.00000 0.00008 0.00008 0.22851 D15 -0.00613 0.00000 0.00000 -0.00001 -0.00001 -0.00614 D16 3.13336 0.00000 0.00000 -0.00001 -0.00001 3.13335 D17 3.12222 0.00000 0.00000 0.00000 0.00000 3.12222 D18 -0.02148 0.00000 0.00000 0.00000 0.00000 -0.02148 D19 -0.47630 0.00000 0.00000 -0.00008 -0.00008 -0.47638 D20 3.04034 0.00000 0.00000 -0.00011 -0.00011 3.04024 D21 2.64962 0.00000 0.00000 -0.00014 -0.00014 2.64948 D22 -0.11692 0.00000 0.00000 -0.00016 -0.00016 -0.11709 D23 -0.00745 0.00000 0.00000 -0.00004 -0.00004 -0.00749 D24 -3.13872 0.00000 0.00000 -0.00003 -0.00003 -3.13875 D25 -3.13207 0.00000 0.00000 0.00002 0.00002 -3.13205 D26 0.01984 0.00000 0.00000 0.00003 0.00003 0.01987 D27 0.49155 0.00000 0.00000 0.00003 0.00003 0.49158 D28 -2.77946 0.00000 0.00000 0.00002 0.00002 -2.77944 D29 -3.04100 0.00000 0.00000 0.00006 0.00006 -3.04094 D30 -0.02882 0.00000 0.00000 0.00005 0.00005 -0.02877 D31 0.02237 0.00000 0.00000 0.00000 0.00000 0.02238 D32 3.00284 0.00000 0.00000 0.00001 0.00001 3.00285 D33 -2.99126 0.00000 0.00000 0.00001 0.00001 -2.99125 D34 -0.01079 0.00000 0.00000 0.00002 0.00002 -0.01078 D35 1.16878 0.00000 0.00000 0.00001 0.00001 1.16879 D36 -0.53184 0.00000 0.00000 0.00001 0.00001 -0.53182 D37 2.91671 0.00000 0.00000 -0.00015 -0.00015 2.91656 D38 -1.81077 0.00000 0.00000 0.00000 0.00000 -1.81077 D39 2.77180 0.00000 0.00000 0.00001 0.00001 2.77180 D40 -0.06285 0.00000 0.00000 -0.00016 -0.00016 -0.06301 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000398 0.001800 YES RMS Displacement 0.000113 0.001200 YES Predicted change in Energy=-3.369532D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4715 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4263 -DE/DX = 0.0 ! ! R3 R(2,9) 1.9178 -DE/DX = 0.0 ! ! R4 R(4,5) 1.487 -DE/DX = 0.0 ! ! R5 R(4,9) 1.4877 -DE/DX = 0.0 ! ! R6 R(4,10) 1.34 -DE/DX = 0.0 ! ! R7 R(5,6) 1.4794 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3414 -DE/DX = 0.0 ! ! R9 R(6,7) 1.3872 -DE/DX = 0.0 ! ! R10 R(6,12) 1.0904 -DE/DX = 0.0 ! ! R11 R(7,8) 1.41 -DE/DX = 0.0 ! ! R12 R(7,13) 1.0904 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3929 -DE/DX = 0.0 ! ! R14 R(8,14) 1.0844 -DE/DX = 0.0 ! ! R15 R(9,15) 1.0917 -DE/DX = 0.0 ! ! R16 R(10,16) 1.0816 -DE/DX = 0.0 ! ! R17 R(10,18) 1.0806 -DE/DX = 0.0 ! ! R18 R(11,17) 1.0796 -DE/DX = 0.0 ! ! R19 R(11,19) 1.08 -DE/DX = 0.0 ! ! A1 A(2,1,3) 130.6962 -DE/DX = 0.0 ! ! A2 A(1,2,9) 120.0862 -DE/DX = 0.0 ! ! A3 A(5,4,9) 115.1686 -DE/DX = 0.0 ! ! A4 A(5,4,10) 124.1199 -DE/DX = 0.0 ! ! A5 A(9,4,10) 120.7076 -DE/DX = 0.0 ! ! A6 A(4,5,6) 115.2465 -DE/DX = 0.0 ! ! A7 A(4,5,11) 123.3445 -DE/DX = 0.0 ! ! A8 A(6,5,11) 121.4024 -DE/DX = 0.0 ! ! A9 A(5,6,7) 119.6326 -DE/DX = 0.0 ! ! A10 A(5,6,12) 116.252 -DE/DX = 0.0 ! ! A11 A(7,6,12) 120.4425 -DE/DX = 0.0 ! ! A12 A(6,7,8) 119.708 -DE/DX = 0.0 ! ! A13 A(6,7,13) 120.5004 -DE/DX = 0.0 ! ! A14 A(8,7,13) 119.3792 -DE/DX = 0.0 ! ! A15 A(7,8,9) 117.9556 -DE/DX = 0.0 ! ! A16 A(7,8,14) 120.4218 -DE/DX = 0.0 ! ! A17 A(9,8,14) 120.9611 -DE/DX = 0.0 ! ! A18 A(2,9,4) 93.5282 -DE/DX = 0.0 ! ! A19 A(2,9,8) 95.8769 -DE/DX = 0.0 ! ! A20 A(2,9,15) 95.601 -DE/DX = 0.0 ! ! A21 A(4,9,8) 119.5459 -DE/DX = 0.0 ! ! A22 A(4,9,15) 117.2139 -DE/DX = 0.0 ! ! A23 A(8,9,15) 120.9701 -DE/DX = 0.0 ! ! A24 A(4,10,16) 123.4151 -DE/DX = 0.0 ! ! A25 A(4,10,18) 123.5076 -DE/DX = 0.0 ! ! A26 A(16,10,18) 113.0772 -DE/DX = 0.0 ! ! A27 A(5,11,17) 123.6917 -DE/DX = 0.0 ! ! A28 A(5,11,19) 123.2969 -DE/DX = 0.0 ! ! A29 A(17,11,19) 113.0091 -DE/DX = 0.0 ! ! D1 D(3,1,2,9) -105.693 -DE/DX = 0.0 ! ! D2 D(1,2,9,4) 55.993 -DE/DX = 0.0 ! ! D3 D(1,2,9,8) -64.2067 -DE/DX = 0.0 ! ! D4 D(1,2,9,15) 173.7956 -DE/DX = 0.0 ! ! D5 D(9,4,5,6) -0.7378 -DE/DX = 0.0 ! ! D6 D(9,4,5,11) -179.8202 -DE/DX = 0.0 ! ! D7 D(10,4,5,6) 178.5411 -DE/DX = 0.0 ! ! D8 D(10,4,5,11) -0.5413 -DE/DX = 0.0 ! ! D9 D(5,4,9,2) -69.4625 -DE/DX = 0.0 ! ! D10 D(5,4,9,8) 29.3307 -DE/DX = 0.0 ! ! D11 D(5,4,9,15) -167.6066 -DE/DX = 0.0 ! ! D12 D(10,4,9,2) 111.2319 -DE/DX = 0.0 ! ! D13 D(10,4,9,8) -149.9749 -DE/DX = 0.0 ! ! D14 D(10,4,9,15) 13.0878 -DE/DX = 0.0 ! ! D15 D(5,4,10,16) -0.351 -DE/DX = 0.0 ! ! D16 D(5,4,10,18) 179.5282 -DE/DX = 0.0 ! ! D17 D(9,4,10,16) 178.8899 -DE/DX = 0.0 ! ! D18 D(9,4,10,18) -1.2309 -DE/DX = 0.0 ! ! D19 D(4,5,6,7) -27.29 -DE/DX = 0.0 ! ! D20 D(4,5,6,12) 174.1989 -DE/DX = 0.0 ! ! D21 D(11,5,6,7) 151.8119 -DE/DX = 0.0 ! ! D22 D(11,5,6,12) -6.6992 -DE/DX = 0.0 ! ! D23 D(4,5,11,17) -0.4269 -DE/DX = 0.0 ! ! D24 D(4,5,11,19) -179.8355 -DE/DX = 0.0 ! ! D25 D(6,5,11,17) -179.4545 -DE/DX = 0.0 ! ! D26 D(6,5,11,19) 1.1369 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 28.1638 -DE/DX = 0.0 ! ! D28 D(5,6,7,13) -159.2513 -DE/DX = 0.0 ! ! D29 D(12,6,7,8) -174.2363 -DE/DX = 0.0 ! ! D30 D(12,6,7,13) -1.6515 -DE/DX = 0.0 ! ! D31 D(6,7,8,9) 1.2819 -DE/DX = 0.0 ! ! D32 D(6,7,8,14) 172.05 -DE/DX = 0.0 ! ! D33 D(13,7,8,9) -171.3865 -DE/DX = 0.0 ! ! D34 D(13,7,8,14) -0.6185 -DE/DX = 0.0 ! ! D35 D(7,8,9,2) 66.9663 -DE/DX = 0.0 ! ! D36 D(7,8,9,4) -30.472 -DE/DX = 0.0 ! ! D37 D(7,8,9,15) 167.115 -DE/DX = 0.0 ! ! D38 D(14,8,9,2) -103.7496 -DE/DX = 0.0 ! ! D39 D(14,8,9,4) 158.8122 -DE/DX = 0.0 ! ! D40 D(14,8,9,15) -3.6008 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.629959 -0.020448 -0.416625 2 8 0 -0.756546 0.855152 -1.214037 3 8 0 -1.983697 -1.390935 -0.592699 4 6 0 1.411876 -0.087479 -0.406758 5 6 0 0.731802 -0.838030 0.681938 6 6 0 -0.257546 -0.061592 1.461024 7 6 0 -0.114962 1.313676 1.573957 8 6 0 0.531883 2.035561 0.549940 9 6 0 0.983698 1.328779 -0.561999 10 6 0 2.356707 -0.607763 -1.201840 11 6 0 0.994249 -2.122068 0.967711 12 1 0 -0.836299 -0.619405 2.197875 13 1 0 -0.601858 1.855800 2.385163 14 1 0 0.537549 3.119919 0.561838 15 1 0 1.299081 1.849215 -1.468376 16 1 0 2.713143 -1.625310 -1.116229 17 1 0 1.714077 -2.720311 0.429667 18 1 0 2.839416 -0.055205 -1.995198 19 1 0 0.497971 -2.667232 1.757001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.471526 0.000000 3 O 1.426312 2.633792 0.000000 4 C 3.042589 2.498461 3.641907 0.000000 5 C 2.730054 2.945635 3.050301 1.486973 0.000000 6 C 2.326108 2.871476 2.994082 2.505245 1.479406 7 C 2.835052 2.897375 3.937192 2.866653 2.478416 8 C 3.136078 2.482948 4.401663 2.489369 2.883560 9 C 2.944953 1.917792 4.025321 1.487690 2.511153 10 C 4.105485 3.439857 4.452361 1.339984 2.498391 11 C 3.635885 4.085235 3.440581 2.490609 1.341379 12 H 2.797187 3.717771 3.114335 3.481573 2.191987 13 H 3.525240 3.738913 4.617188 3.953010 3.454902 14 H 3.939212 3.155564 5.295039 3.462662 3.964533 15 H 3.630577 2.297488 4.694891 2.211456 3.488114 16 H 4.682687 4.266263 4.731735 2.135783 2.789072 17 H 4.380416 4.646469 4.060297 2.778982 2.138103 18 H 4.740085 3.790765 5.197460 2.135896 3.495985 19 H 4.032146 4.775779 3.648110 3.488869 2.134577 6 7 8 9 10 6 C 0.000000 7 C 1.387243 0.000000 8 C 2.418951 1.410013 0.000000 9 C 2.750716 2.401997 1.392870 0.000000 10 C 3.771401 4.184032 3.658672 2.458606 0.000000 11 C 2.460876 3.660904 4.204068 3.774714 2.975964 12 H 1.090440 2.155551 3.411225 3.837279 4.664064 13 H 2.156148 1.090423 2.164654 3.387847 5.262019 14 H 3.400401 2.170869 1.084438 2.161075 4.507274 15 H 3.828270 3.397368 2.167237 1.091714 2.688188 16 H 4.232309 4.885991 4.575586 3.467678 1.081562 17 H 3.466956 4.574695 4.902078 4.232255 2.745478 18 H 4.640763 4.831257 4.021658 2.722712 1.080623 19 H 2.729060 4.031974 4.855349 4.645621 4.055990 11 12 13 14 15 11 C 0.000000 12 H 2.668746 0.000000 13 H 4.514439 2.493327 0.000000 14 H 5.277475 4.306579 2.494145 0.000000 15 H 4.668889 4.908699 4.296904 2.513243 0.000000 16 H 2.746665 4.959201 5.947025 5.483276 3.767745 17 H 1.079601 3.747638 5.488927 5.959025 4.965416 18 H 4.056525 5.604557 5.889132 4.681713 2.505392 19 H 1.080035 2.483595 4.697024 5.909408 5.607417 16 17 18 19 16 H 0.000000 17 H 2.141718 0.000000 18 H 1.803818 3.774805 0.000000 19 H 3.774658 1.800985 5.136541 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 16 0 1.619891 0.122834 -0.437582 2 8 0 0.794631 -0.815330 -1.214875 3 8 0 1.883370 1.511029 -0.632154 4 6 0 -1.419691 -0.003773 -0.389975 5 6 0 -0.775905 0.800514 0.682289 6 6 0 0.270192 0.097267 1.456735 7 6 0 0.216972 -1.282956 1.585557 8 6 0 -0.394710 -2.055808 0.577250 9 6 0 -0.903943 -1.391533 -0.536082 10 6 0 -2.405218 0.446512 -1.178351 11 6 0 -1.116277 2.068320 0.958172 12 1 0 0.820957 0.698885 2.180457 13 1 0 0.747115 -1.784004 2.396064 14 1 0 -0.331063 -3.138131 0.600337 15 1 0 -1.196303 -1.940961 -1.433018 16 1 0 -2.824777 1.440192 -1.098682 17 1 0 -1.879175 2.613559 0.423159 18 1 0 -2.861151 -0.144373 -1.959840 19 1 0 -0.646380 2.652645 1.735498 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954344 1.1017074 0.9364882 ********************************************************************** 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 -- -1.16841 -1.10720 -1.07131 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89902 -0.84810 -0.77212 -0.74855 -0.71658 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58671 -0.54655 Alpha occ. eigenvalues -- -0.53933 -0.52506 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47188 -0.45400 -0.44349 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40267 -0.36911 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03076 -0.01505 0.02235 0.02840 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10159 0.13394 0.13874 0.15208 Alpha virt. eigenvalues -- 0.16634 0.17306 0.18841 0.19594 0.20803 Alpha virt. eigenvalues -- 0.20987 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22701 0.22842 0.23895 0.27504 0.28502 Alpha virt. eigenvalues -- 0.29042 0.29771 0.32659 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16841 -1.10720 -1.07131 -1.01435 -0.99006 1 1 S 1S 0.61124 0.09346 0.11895 -0.00069 -0.01375 2 1PX -0.10428 0.14121 -0.14533 0.02204 0.02976 3 1PY 0.13463 0.27102 -0.30288 0.02926 0.03421 4 1PZ -0.12865 -0.01758 -0.14968 0.05174 -0.03985 5 1D 0 -0.03979 -0.02147 0.01107 -0.00167 -0.00920 6 1D+1 0.02006 -0.00939 0.03636 -0.00885 0.00191 7 1D-1 0.01505 -0.02116 0.04636 -0.00978 -0.00683 8 1D+2 -0.05949 -0.04308 0.01942 -0.00414 -0.00795 9 1D-2 0.05837 0.00224 0.02863 -0.00222 0.00451 10 2 O 1S 0.37405 -0.27271 0.59729 -0.10081 0.01968 11 1PX 0.09391 0.01977 0.13302 -0.02327 -0.05902 12 1PY 0.16056 -0.01286 0.12032 -0.03725 -0.02316 13 1PZ 0.11541 -0.08210 0.09268 0.00980 0.00276 14 3 O 1S 0.47368 0.42964 -0.33875 0.05215 0.09465 15 1PX -0.07190 -0.01588 0.00631 0.00253 0.00487 16 1PY -0.25713 -0.15232 0.07580 -0.01190 -0.02036 17 1PZ 0.02070 0.02007 -0.03885 0.01026 -0.00906 18 4 C 1S 0.09644 -0.29670 -0.24431 -0.34324 0.25806 19 1PX 0.03862 -0.04825 0.00091 0.09983 -0.08180 20 1PY -0.00441 0.03580 -0.00903 -0.13129 -0.13768 21 1PZ 0.01846 -0.03499 -0.02842 0.05445 -0.14815 22 5 C 1S 0.12208 -0.26231 -0.25376 -0.26369 -0.35631 23 1PX 0.03358 -0.00492 0.00988 0.11114 -0.06796 24 1PY -0.03009 0.07158 0.01765 -0.11337 -0.12597 25 1PZ -0.01255 0.01808 0.00649 0.07667 -0.13454 26 6 C 1S 0.13612 -0.25191 -0.18785 0.16744 -0.33902 27 1PX -0.00152 0.06305 0.05363 0.03936 0.04867 28 1PY -0.01138 0.07123 0.01115 -0.16974 -0.05828 29 1PZ -0.05514 0.04926 0.02276 0.03356 0.00312 30 7 C 1S 0.09749 -0.28304 -0.16294 0.39602 -0.11295 31 1PX -0.00428 0.03995 0.03123 -0.01927 -0.03165 32 1PY 0.03262 -0.04338 -0.03446 -0.00730 -0.12225 33 1PZ -0.03771 0.08730 0.03376 -0.06431 -0.04834 34 8 C 1S 0.07804 -0.28541 -0.14946 0.33856 0.18680 35 1PX 0.00906 -0.00759 0.01283 0.05065 -0.06063 36 1PY 0.04381 -0.11363 -0.05612 0.06451 0.01346 37 1PZ -0.00471 0.01953 -0.00359 0.05452 -0.11477 38 9 C 1S 0.08535 -0.30689 -0.16306 0.07352 0.37937 39 1PX 0.02478 -0.03350 0.03790 0.08469 -0.03942 40 1PY 0.03189 -0.05139 -0.02828 -0.11767 0.01501 41 1PZ 0.02667 -0.07936 -0.05412 0.10504 0.00061 42 10 C 1S 0.02796 -0.12918 -0.14400 -0.36940 0.27121 43 1PX 0.01888 -0.05782 -0.04949 -0.08634 0.05891 44 1PY -0.00558 0.02881 0.01940 0.01333 -0.08019 45 1PZ 0.01252 -0.04590 -0.04695 -0.07872 0.02173 46 11 C 1S 0.04181 -0.10383 -0.14568 -0.28324 -0.36016 47 1PX 0.01341 -0.01274 -0.01488 0.00352 -0.05870 48 1PY -0.02798 0.06514 0.07022 0.08496 0.10816 49 1PZ -0.00764 0.01556 0.01750 0.04936 -0.00807 50 12 H 1S 0.04511 -0.06917 -0.06749 0.04975 -0.16008 51 13 H 1S 0.02571 -0.08306 -0.04976 0.15432 -0.04955 52 14 H 1S 0.01823 -0.08181 -0.04335 0.12602 0.07647 53 15 H 1S 0.02076 -0.09668 -0.05226 0.00664 0.17540 54 16 H 1S 0.00938 -0.04275 -0.05452 -0.15694 0.07423 55 17 H 1S 0.01221 -0.03655 -0.05409 -0.13036 -0.11569 56 18 H 1S 0.00801 -0.04389 -0.04803 -0.13013 0.12840 57 19 H 1S 0.01454 -0.03217 -0.04942 -0.09147 -0.15500 6 7 8 9 10 O O O O O Eigenvalues -- -0.89902 -0.84810 -0.77212 -0.74855 -0.71658 1 1 S 1S 0.04863 -0.00908 -0.07797 0.48626 0.16509 2 1PX -0.00662 0.04608 0.00324 -0.00171 0.02102 3 1PY -0.02471 -0.02005 0.01872 -0.05946 -0.01556 4 1PZ 0.02891 -0.06762 0.04455 0.06961 -0.00788 5 1D 0 0.00808 -0.00215 0.00032 0.00771 0.00094 6 1D+1 -0.00058 0.00780 -0.00486 -0.00258 0.00358 7 1D-1 0.00380 0.00578 -0.00430 0.00638 -0.00474 8 1D+2 0.00293 -0.01171 -0.00243 0.00998 0.00393 9 1D-2 -0.00062 0.00757 -0.00102 -0.00606 0.00179 10 2 O 1S -0.05035 0.05064 0.13602 -0.46263 -0.15587 11 1PX 0.06766 0.08123 -0.09724 0.18364 0.01978 12 1PY 0.04202 -0.00062 -0.08560 0.16087 0.08155 13 1PZ -0.00739 -0.02127 -0.03071 0.16083 0.04599 14 3 O 1S -0.05659 0.04160 0.08327 -0.46898 -0.14905 15 1PX 0.00089 0.01636 0.00748 -0.04836 -0.00599 16 1PY -0.00396 -0.00394 0.03591 -0.22338 -0.09509 17 1PZ 0.00642 -0.01891 0.01487 0.05225 0.00175 18 4 C 1S 0.11452 -0.15043 -0.23552 -0.10151 0.18764 19 1PX -0.15808 -0.17224 -0.10649 -0.04912 0.04392 20 1PY 0.10559 0.14107 -0.17717 -0.00794 -0.17910 21 1PZ -0.11527 -0.08504 -0.21665 -0.03614 -0.06271 22 5 C 1S -0.14364 -0.12559 -0.21661 -0.03478 -0.20506 23 1PX 0.04413 -0.13572 0.14325 0.08778 -0.13447 24 1PY -0.15776 0.24442 0.14884 0.02412 0.07250 25 1PZ -0.02111 0.00194 0.22555 0.04801 -0.10414 26 6 C 1S 0.26472 -0.26040 0.27558 0.04585 -0.13657 27 1PX 0.06617 0.04453 0.12060 0.06006 0.12143 28 1PY -0.15825 -0.10308 0.05334 0.10342 -0.22554 29 1PZ 0.07080 0.06082 0.16308 -0.06810 0.08528 30 7 C 1S 0.29884 0.26217 -0.04296 -0.15153 0.21146 31 1PX 0.07645 -0.01652 0.08193 -0.01037 0.11088 32 1PY 0.13490 -0.25074 0.19089 0.00727 0.01522 33 1PZ 0.09301 -0.02096 0.09143 -0.08063 0.13661 34 8 C 1S -0.24212 0.32344 -0.10591 0.11438 -0.23694 35 1PX 0.09566 0.09881 -0.06961 -0.05357 0.02410 36 1PY 0.02692 -0.08060 -0.00925 -0.05518 0.13167 37 1PZ 0.19831 0.16182 -0.17870 -0.08842 0.07242 38 9 C 1S -0.33546 -0.18358 0.25067 0.03592 0.13538 39 1PX -0.05834 0.05449 -0.02303 -0.03273 -0.13168 40 1PY 0.12474 -0.14170 -0.12681 -0.11893 0.20570 41 1PZ -0.05988 0.06646 -0.16673 0.07622 -0.11322 42 10 C 1S 0.37685 0.25398 0.17505 0.10572 -0.22437 43 1PX 0.01631 -0.06090 -0.11026 -0.06739 0.15779 44 1PY -0.00807 0.06978 -0.04450 0.01532 -0.12662 45 1PZ 0.01200 -0.02089 -0.14253 -0.05518 0.09117 46 11 C 1S -0.31330 0.32633 0.18663 -0.00414 0.24493 47 1PX -0.01843 -0.05538 0.03903 0.02797 -0.09307 48 1PY 0.03382 0.06701 0.13311 0.01892 0.20262 49 1PZ 0.00026 -0.01789 0.10706 0.02076 0.00350 50 12 H 1S 0.11424 -0.11200 0.24348 0.04737 -0.06642 51 13 H 1S 0.15837 0.17143 -0.00709 -0.11079 0.18938 52 14 H 1S -0.11857 0.19702 -0.04711 0.08134 -0.18727 53 15 H 1S -0.14881 -0.07830 0.24036 0.01714 0.07500 54 16 H 1S 0.16067 0.17272 0.08385 0.07088 -0.19841 55 17 H 1S -0.12193 0.20297 0.08704 -0.00996 0.20651 56 18 H 1S 0.16671 0.11900 0.18434 0.08558 -0.14790 57 19 H 1S -0.13801 0.15017 0.18449 0.01924 0.16159 11 12 13 14 15 O O O O O Eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58671 -0.54655 1 1 S 1S -0.03184 0.05668 -0.05920 -0.02816 -0.06488 2 1PX -0.06204 0.02478 0.03824 0.21759 -0.34971 3 1PY -0.01930 0.00613 -0.07837 -0.12507 -0.19350 4 1PZ 0.06156 0.10180 -0.04245 -0.35100 -0.04432 5 1D 0 -0.01043 -0.01004 0.01308 0.02747 0.01870 6 1D+1 -0.00406 -0.01059 0.00632 0.01265 0.03869 7 1D-1 -0.00604 -0.00949 0.02105 0.01386 0.03303 8 1D+2 0.00445 -0.00744 -0.00373 -0.00858 0.04229 9 1D-2 0.00694 0.00214 0.00774 0.01598 -0.00758 10 2 O 1S -0.02524 0.02453 0.01031 -0.07328 -0.25967 11 1PX -0.06854 -0.07675 0.18711 0.42667 0.11829 12 1PY -0.01294 -0.11988 0.01737 0.09801 0.35948 13 1PZ 0.11541 0.05194 -0.02291 -0.17447 0.32368 14 3 O 1S 0.06897 -0.03806 0.11008 0.05880 0.29032 15 1PX -0.01216 0.00797 0.06271 0.18285 -0.17755 16 1PY 0.06418 -0.05226 0.11267 0.00591 0.49726 17 1PZ 0.01497 0.06055 -0.03372 -0.25413 -0.10873 18 4 C 1S -0.10192 -0.05160 0.19250 -0.06067 -0.01380 19 1PX 0.10624 0.03473 -0.17831 -0.09612 0.11203 20 1PY -0.05224 0.28939 0.06635 -0.07544 -0.03540 21 1PZ 0.09401 0.14284 -0.02794 0.15031 0.02894 22 5 C 1S -0.10777 0.00372 -0.20187 0.07753 0.01244 23 1PX 0.01858 -0.20459 -0.02363 -0.15943 0.02570 24 1PY -0.13194 0.01906 -0.13040 0.00003 0.02382 25 1PZ -0.03502 -0.23203 -0.02449 0.13322 -0.08839 26 6 C 1S -0.02497 0.03178 0.19432 -0.00662 -0.01796 27 1PX -0.08851 0.18963 0.13256 -0.20736 0.09518 28 1PY -0.22094 -0.18525 0.05545 -0.16338 0.04548 29 1PZ -0.17327 0.10059 0.16694 0.14016 -0.00421 30 7 C 1S -0.02568 0.00260 -0.16629 0.06197 -0.01402 31 1PX -0.13843 0.17874 -0.07021 -0.10982 0.13508 32 1PY 0.20488 0.20119 0.15769 0.16873 -0.05284 33 1PZ -0.27299 0.11691 -0.09403 0.12448 0.11950 34 8 C 1S -0.05134 -0.05335 0.17609 -0.04411 -0.02459 35 1PX -0.00536 -0.04688 -0.10271 -0.22719 -0.02610 36 1PY 0.37516 -0.04625 -0.13175 0.11030 -0.09772 37 1PZ -0.05533 -0.27914 -0.07077 -0.06422 -0.05879 38 9 C 1S -0.01776 0.08536 -0.12940 0.10505 0.04553 39 1PX 0.14270 0.14204 -0.02168 -0.21248 -0.05813 40 1PY 0.10340 -0.26805 -0.00715 -0.15049 0.01228 41 1PZ 0.22023 -0.05070 0.25300 0.11522 0.01715 42 10 C 1S 0.08614 -0.02143 -0.04885 0.00331 -0.00372 43 1PX -0.19241 -0.01475 0.23064 -0.13391 -0.07490 44 1PY 0.13867 0.32310 -0.04175 -0.01141 0.03679 45 1PZ -0.12265 0.13249 0.27543 -0.00273 -0.09417 46 11 C 1S 0.09740 -0.04186 0.04112 -0.01144 -0.00164 47 1PX -0.11134 -0.20707 -0.09401 -0.05517 -0.00447 48 1PY 0.23957 -0.04992 0.27973 -0.15990 0.00222 49 1PZ 0.00746 -0.25399 0.07212 0.00962 -0.07399 50 12 H 1S -0.18973 0.04830 0.23817 -0.07842 0.03622 51 13 H 1S -0.25635 0.05632 -0.20651 0.00550 0.12391 52 14 H 1S -0.26499 -0.00268 0.17104 -0.10616 0.05229 53 15 H 1S -0.18596 0.13217 -0.20940 0.07812 0.01429 54 16 H 1S 0.17566 0.20020 -0.09378 0.02897 0.04083 55 17 H 1S 0.18189 0.14764 0.13361 -0.03753 0.02827 56 18 H 1S 0.10103 -0.17834 -0.21302 0.04764 0.05548 57 19 H 1S 0.10084 -0.21081 0.13473 -0.07773 -0.03599 16 17 18 19 20 O O O O O Eigenvalues -- -0.53933 -0.52506 -0.51867 -0.51034 -0.49099 1 1 S 1S 0.08325 0.01495 0.10245 0.01647 0.02615 2 1PX 0.09765 0.14713 0.24780 0.01304 0.07338 3 1PY -0.22113 -0.01625 -0.22158 -0.05162 -0.07815 4 1PZ 0.22384 0.05489 0.19170 -0.01758 -0.04095 5 1D 0 -0.02786 -0.01572 -0.01900 -0.00639 0.01883 6 1D+1 -0.00695 -0.00166 -0.01654 -0.00018 -0.00071 7 1D-1 0.03850 0.01423 0.04613 0.00330 0.00694 8 1D+2 -0.01766 -0.01376 -0.01097 0.00042 0.02012 9 1D-2 0.04271 0.02791 0.04997 0.00846 0.00592 10 2 O 1S -0.03161 0.06162 0.01914 -0.03925 -0.03517 11 1PX 0.14945 0.02176 0.22499 0.03983 0.08636 12 1PY -0.22490 -0.11539 -0.27635 -0.01796 0.03497 13 1PZ 0.30935 0.03266 0.14427 0.08262 -0.03474 14 3 O 1S 0.15556 -0.02205 0.11521 0.02898 0.04480 15 1PX 0.18862 0.15494 0.36806 0.03621 0.13901 16 1PY 0.18128 -0.07416 0.10713 0.03689 0.07092 17 1PZ 0.18307 0.09329 0.19445 -0.02582 -0.06796 18 4 C 1S -0.02944 0.06388 0.03983 0.01766 -0.04793 19 1PX -0.20831 0.15388 0.11824 -0.05724 0.02199 20 1PY 0.04343 -0.19288 -0.03212 0.09033 -0.09058 21 1PZ -0.15752 0.16792 0.14634 -0.00051 -0.09796 22 5 C 1S 0.00136 -0.01614 0.07046 -0.02137 -0.04280 23 1PX -0.06599 -0.09339 0.05950 0.11376 0.08129 24 1PY 0.30191 0.04404 -0.28476 -0.09303 0.06076 25 1PZ 0.07370 -0.05234 -0.04336 0.08586 0.04567 26 6 C 1S -0.05820 -0.05733 0.01958 -0.07287 0.08065 27 1PX 0.11949 0.20897 -0.10592 -0.10238 0.06873 28 1PY -0.08154 0.28577 0.00231 0.11465 0.26493 29 1PZ -0.02407 0.24692 -0.18123 -0.05570 0.03937 30 7 C 1S 0.02836 -0.05017 -0.02261 0.04489 0.00275 31 1PX 0.03661 0.09607 0.08081 0.02839 -0.19219 32 1PY 0.04078 -0.23746 -0.03071 -0.16051 -0.22100 33 1PZ -0.16138 0.19200 0.06365 0.09628 -0.26357 34 8 C 1S -0.00796 0.01972 -0.05441 -0.06016 0.00987 35 1PX 0.07384 -0.08715 0.06322 -0.00197 0.15044 36 1PY 0.23088 0.14880 -0.26755 0.15227 0.17529 37 1PZ -0.07600 -0.08062 0.05552 -0.03497 0.33398 38 9 C 1S -0.00236 0.05706 -0.02047 0.08678 0.06668 39 1PX 0.08822 0.06092 -0.09760 0.02725 -0.13663 40 1PY -0.07366 0.24044 0.01331 -0.07871 0.08485 41 1PZ 0.05956 0.35180 -0.18168 -0.02266 -0.23620 42 10 C 1S 0.00735 0.00820 -0.01623 0.03557 -0.03445 43 1PX 0.16038 -0.20421 -0.12066 0.06107 0.01419 44 1PY -0.19011 0.06473 -0.02433 0.41037 0.23050 45 1PZ 0.08677 -0.11363 -0.11232 0.28400 0.08343 46 11 C 1S 0.00514 -0.01667 0.00598 -0.03883 -0.02538 47 1PX 0.13151 -0.00130 -0.08939 0.27782 -0.20259 48 1PY -0.29838 -0.05381 0.22714 0.10770 -0.02143 49 1PZ -0.01444 -0.01382 0.04675 0.35418 -0.26569 50 12 H 1S -0.03172 0.27623 -0.10792 -0.04790 0.19475 51 13 H 1S -0.07450 0.19907 0.06661 0.14975 -0.14790 52 14 H 1S -0.16430 -0.09942 0.16768 -0.14524 -0.11329 53 15 H 1S -0.03012 -0.28485 0.12006 0.07554 0.18254 54 16 H 1S -0.16846 0.10081 0.00886 0.27114 0.15717 55 17 H 1S -0.17434 -0.02113 0.11518 -0.22604 0.19412 56 18 H 1S -0.01995 0.09426 0.10281 -0.31301 -0.16075 57 19 H 1S -0.08177 -0.02852 0.08710 0.28988 -0.22511 21 22 23 24 25 O O O O O Eigenvalues -- -0.47188 -0.45400 -0.44349 -0.43331 -0.42618 1 1 S 1S -0.01810 0.01485 -0.01440 -0.00225 -0.01008 2 1PX -0.15765 0.01986 -0.04154 0.07865 -0.01530 3 1PY 0.09077 0.00149 -0.00759 0.02853 0.04085 4 1PZ 0.23818 0.06409 -0.01595 0.01512 0.00998 5 1D 0 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0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843404 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.838986 Mulliken charges: 1 1 S 1.169945 2 O -0.610813 3 O -0.612414 4 C -0.021855 5 C 0.069568 6 C -0.345809 7 C -0.005661 8 C -0.339781 9 C 0.122761 10 C -0.319874 11 C -0.358010 12 H 0.167761 13 H 0.136605 14 H 0.166723 15 H 0.143167 16 H 0.161127 17 H 0.158950 18 H 0.156596 19 H 0.161014 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.169945 2 O -0.610813 3 O -0.612414 4 C -0.021855 5 C 0.069568 6 C -0.178048 7 C 0.130943 8 C -0.173058 9 C 0.265927 10 C -0.002151 11 C -0.038045 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6155 Y= -1.0776 Z= 1.4838 Tot= 1.9344 N-N= 3.495567008871D+02 E-N=-6.274472169475D+02 KE=-3.453933950332D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168415 -0.927403 2 O -1.107197 -1.027379 3 O -1.071311 -0.931040 4 O -1.014350 -1.021958 5 O -0.990057 -1.003306 6 O -0.899024 -0.909160 7 O -0.848096 -0.862475 8 O -0.772123 -0.773499 9 O -0.748552 -0.638212 10 O -0.716585 -0.719278 11 O -0.633576 -0.629358 12 O -0.607319 -0.580556 13 O -0.601199 -0.604259 14 O -0.586708 -0.497780 15 O -0.546546 -0.405673 16 O -0.539330 -0.464967 17 O -0.525062 -0.511763 18 O -0.518666 -0.434584 19 O -0.510339 -0.528878 20 O -0.490990 -0.485155 21 O -0.471885 -0.380345 22 O -0.454002 -0.435128 23 O -0.443488 -0.394774 24 O -0.433307 -0.382267 25 O -0.426183 -0.355320 26 O -0.402671 -0.386102 27 O -0.369114 -0.361199 28 O -0.350109 -0.281332 29 O -0.307683 -0.336518 30 V -0.030763 -0.281997 31 V -0.015051 -0.177737 32 V 0.022352 -0.140845 33 V 0.028399 -0.244981 34 V 0.044694 -0.247389 35 V 0.084180 -0.211993 36 V 0.101586 -0.068042 37 V 0.133938 -0.221185 38 V 0.138736 -0.224532 39 V 0.152076 -0.239697 40 V 0.166337 -0.180798 41 V 0.173055 -0.214222 42 V 0.188413 -0.249074 43 V 0.195938 -0.212914 44 V 0.208032 -0.210127 45 V 0.209868 -0.233956 46 V 0.211693 -0.217190 47 V 0.214691 -0.225423 48 V 0.219741 -0.241880 49 V 0.222781 -0.243507 50 V 0.227007 -0.244666 51 V 0.228419 -0.232246 52 V 0.238946 -0.253144 53 V 0.275040 -0.067955 54 V 0.285024 -0.126672 55 V 0.290423 -0.107164 56 V 0.297705 -0.108779 57 V 0.326587 -0.045360 Total kinetic energy from orbitals=-3.453933950332D+01 1|1| IMPERIAL COLLEGE-CHWS-281|FTS|RPM6|ZDO|C8H8O2S1|HNT14|08-Mar-2018 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine pop=full gfprint||Title Card Required||0,1|S,-1.6299585699, -0.0204483944,-0.4166254896|O,-0.756546034,0.8551515368,-1.2140371134| O,-1.9836966728,-1.3909345308,-0.5926989971|C,1.4118764272,-0.08747865 65,-0.4067582473|C,0.7318024944,-0.8380302327,0.6819381606|C,-0.257545 6137,-0.0615916213,1.4610241109|C,-0.1149620317,1.3136756258,1.5739566 427|C,0.5318831989,2.0355610242,0.5499397859|C,0.9836979929,1.32877855 76,-0.5619991035|C,2.356707203,-0.6077633451,-1.2018402013|C,0.9942490 879,-2.1220676986,0.9677110368|H,-0.8362994656,-0.6194045073,2.1978748 838|H,-0.6018577975,1.855800056,2.3851634107|H,0.5375487345,3.11991943 88,0.5618378041|H,1.2990806821,1.8492146405,-1.4683764639|H,2.71314300 19,-1.6253096329,-1.1162288145|H,1.714077344,-2.7203112965,0.429667235 8|H,2.8394157577,-0.055204959,-1.9951981132|H,0.4979712607,-2.66723200 46,1.7570014725||Version=EM64W-G09RevD.01|State=1-A|HF=0.0095354|RMSD= 8.165e-009|RMSF=3.876e-006|Dipole=0.2760062,0.4136209,0.5761328|PG=C01 [X(C8H8O2S1)]||@ IN NATURE THERE ARE NEITHER REWARDS OR PUNISHMENTS -- THERE ARE CONSEQUENCES. -- ROBERT GREEN INGERSOLL Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 08 17:45:55 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\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\ALT Xylylene SO2- Product 1 EXO\hnt14_ALTEXOtsPM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,-1.6299585699,-0.0204483944,-0.4166254896 O,0,-0.756546034,0.8551515368,-1.2140371134 O,0,-1.9836966728,-1.3909345308,-0.5926989971 C,0,1.4118764272,-0.0874786565,-0.4067582473 C,0,0.7318024944,-0.8380302327,0.6819381606 C,0,-0.2575456137,-0.0615916213,1.4610241109 C,0,-0.1149620317,1.3136756258,1.5739566427 C,0,0.5318831989,2.0355610242,0.5499397859 C,0,0.9836979929,1.3287785576,-0.5619991035 C,0,2.356707203,-0.6077633451,-1.2018402013 C,0,0.9942490879,-2.1220676986,0.9677110368 H,0,-0.8362994656,-0.6194045073,2.1978748838 H,0,-0.6018577975,1.855800056,2.3851634107 H,0,0.5375487345,3.1199194388,0.5618378041 H,0,1.2990806821,1.8492146405,-1.4683764639 H,0,2.7131430019,-1.6253096329,-1.1162288145 H,0,1.714077344,-2.7203112965,0.4296672358 H,0,2.8394157577,-0.055204959,-1.9951981132 H,0,0.4979712607,-2.6672320046,1.7570014725 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4715 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4263 calculate D2E/DX2 analytically ! ! R3 R(2,9) 1.9178 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.487 calculate D2E/DX2 analytically ! ! R5 R(4,9) 1.4877 calculate D2E/DX2 analytically ! ! R6 R(4,10) 1.34 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.4794 calculate D2E/DX2 analytically ! ! R8 R(5,11) 1.3414 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.3872 calculate D2E/DX2 analytically ! ! R10 R(6,12) 1.0904 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.41 calculate D2E/DX2 analytically ! ! R12 R(7,13) 1.0904 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.3929 calculate D2E/DX2 analytically ! ! R14 R(8,14) 1.0844 calculate D2E/DX2 analytically ! ! R15 R(9,15) 1.0917 calculate D2E/DX2 analytically ! ! R16 R(10,16) 1.0816 calculate D2E/DX2 analytically ! ! R17 R(10,18) 1.0806 calculate D2E/DX2 analytically ! ! R18 R(11,17) 1.0796 calculate D2E/DX2 analytically ! ! R19 R(11,19) 1.08 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 130.6962 calculate D2E/DX2 analytically ! ! A2 A(1,2,9) 120.0862 calculate D2E/DX2 analytically ! ! A3 A(5,4,9) 115.1686 calculate D2E/DX2 analytically ! ! A4 A(5,4,10) 124.1199 calculate D2E/DX2 analytically ! ! A5 A(9,4,10) 120.7076 calculate D2E/DX2 analytically ! ! A6 A(4,5,6) 115.2465 calculate D2E/DX2 analytically ! ! A7 A(4,5,11) 123.3445 calculate D2E/DX2 analytically ! ! A8 A(6,5,11) 121.4024 calculate D2E/DX2 analytically ! ! A9 A(5,6,7) 119.6326 calculate D2E/DX2 analytically ! ! A10 A(5,6,12) 116.252 calculate D2E/DX2 analytically ! ! A11 A(7,6,12) 120.4425 calculate D2E/DX2 analytically ! ! A12 A(6,7,8) 119.708 calculate D2E/DX2 analytically ! ! A13 A(6,7,13) 120.5004 calculate D2E/DX2 analytically ! ! A14 A(8,7,13) 119.3792 calculate D2E/DX2 analytically ! ! A15 A(7,8,9) 117.9556 calculate D2E/DX2 analytically ! ! A16 A(7,8,14) 120.4218 calculate D2E/DX2 analytically ! ! A17 A(9,8,14) 120.9611 calculate D2E/DX2 analytically ! ! A18 A(2,9,4) 93.5282 calculate D2E/DX2 analytically ! ! A19 A(2,9,8) 95.8769 calculate D2E/DX2 analytically ! ! A20 A(2,9,15) 95.601 calculate D2E/DX2 analytically ! ! A21 A(4,9,8) 119.5459 calculate D2E/DX2 analytically ! ! A22 A(4,9,15) 117.2139 calculate D2E/DX2 analytically ! ! A23 A(8,9,15) 120.9701 calculate D2E/DX2 analytically ! ! A24 A(4,10,16) 123.4151 calculate D2E/DX2 analytically ! ! A25 A(4,10,18) 123.5076 calculate D2E/DX2 analytically ! ! A26 A(16,10,18) 113.0772 calculate D2E/DX2 analytically ! ! A27 A(5,11,17) 123.6917 calculate D2E/DX2 analytically ! ! A28 A(5,11,19) 123.2969 calculate D2E/DX2 analytically ! ! A29 A(17,11,19) 113.0091 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,9) -105.693 calculate D2E/DX2 analytically ! ! D2 D(1,2,9,4) 55.993 calculate D2E/DX2 analytically ! ! D3 D(1,2,9,8) -64.2067 calculate D2E/DX2 analytically ! ! D4 D(1,2,9,15) 173.7956 calculate D2E/DX2 analytically ! ! D5 D(9,4,5,6) -0.7378 calculate D2E/DX2 analytically ! ! D6 D(9,4,5,11) -179.8202 calculate D2E/DX2 analytically ! ! D7 D(10,4,5,6) 178.5411 calculate D2E/DX2 analytically ! ! D8 D(10,4,5,11) -0.5413 calculate D2E/DX2 analytically ! ! D9 D(5,4,9,2) -69.4625 calculate D2E/DX2 analytically ! ! D10 D(5,4,9,8) 29.3307 calculate D2E/DX2 analytically ! ! D11 D(5,4,9,15) -167.6066 calculate D2E/DX2 analytically ! ! D12 D(10,4,9,2) 111.2319 calculate D2E/DX2 analytically ! ! D13 D(10,4,9,8) -149.9749 calculate D2E/DX2 analytically ! ! D14 D(10,4,9,15) 13.0878 calculate D2E/DX2 analytically ! ! D15 D(5,4,10,16) -0.351 calculate D2E/DX2 analytically ! ! D16 D(5,4,10,18) 179.5282 calculate D2E/DX2 analytically ! ! D17 D(9,4,10,16) 178.8899 calculate D2E/DX2 analytically ! ! D18 D(9,4,10,18) -1.2309 calculate D2E/DX2 analytically ! ! D19 D(4,5,6,7) -27.29 calculate D2E/DX2 analytically ! ! D20 D(4,5,6,12) 174.1989 calculate D2E/DX2 analytically ! ! D21 D(11,5,6,7) 151.8119 calculate D2E/DX2 analytically ! ! D22 D(11,5,6,12) -6.6992 calculate D2E/DX2 analytically ! ! D23 D(4,5,11,17) -0.4269 calculate D2E/DX2 analytically ! ! D24 D(4,5,11,19) -179.8355 calculate D2E/DX2 analytically ! ! D25 D(6,5,11,17) -179.4545 calculate D2E/DX2 analytically ! ! D26 D(6,5,11,19) 1.1369 calculate D2E/DX2 analytically ! ! D27 D(5,6,7,8) 28.1638 calculate D2E/DX2 analytically ! ! D28 D(5,6,7,13) -159.2513 calculate D2E/DX2 analytically ! ! D29 D(12,6,7,8) -174.2363 calculate D2E/DX2 analytically ! ! D30 D(12,6,7,13) -1.6515 calculate D2E/DX2 analytically ! ! D31 D(6,7,8,9) 1.2819 calculate D2E/DX2 analytically ! ! D32 D(6,7,8,14) 172.05 calculate D2E/DX2 analytically ! ! D33 D(13,7,8,9) -171.3865 calculate D2E/DX2 analytically ! ! D34 D(13,7,8,14) -0.6185 calculate D2E/DX2 analytically ! ! D35 D(7,8,9,2) 66.9663 calculate D2E/DX2 analytically ! ! D36 D(7,8,9,4) -30.472 calculate D2E/DX2 analytically ! ! D37 D(7,8,9,15) 167.115 calculate D2E/DX2 analytically ! ! D38 D(14,8,9,2) -103.7496 calculate D2E/DX2 analytically ! ! D39 D(14,8,9,4) 158.8122 calculate D2E/DX2 analytically ! ! D40 D(14,8,9,15) -3.6008 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 16 0 -1.629959 -0.020448 -0.416625 2 8 0 -0.756546 0.855152 -1.214037 3 8 0 -1.983697 -1.390935 -0.592699 4 6 0 1.411876 -0.087479 -0.406758 5 6 0 0.731802 -0.838030 0.681938 6 6 0 -0.257546 -0.061592 1.461024 7 6 0 -0.114962 1.313676 1.573957 8 6 0 0.531883 2.035561 0.549940 9 6 0 0.983698 1.328779 -0.561999 10 6 0 2.356707 -0.607763 -1.201840 11 6 0 0.994249 -2.122068 0.967711 12 1 0 -0.836299 -0.619405 2.197875 13 1 0 -0.601858 1.855800 2.385163 14 1 0 0.537549 3.119919 0.561838 15 1 0 1.299081 1.849215 -1.468376 16 1 0 2.713143 -1.625310 -1.116229 17 1 0 1.714077 -2.720311 0.429667 18 1 0 2.839416 -0.055205 -1.995198 19 1 0 0.497971 -2.667232 1.757001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.471526 0.000000 3 O 1.426312 2.633792 0.000000 4 C 3.042589 2.498461 3.641907 0.000000 5 C 2.730054 2.945635 3.050301 1.486973 0.000000 6 C 2.326108 2.871476 2.994082 2.505245 1.479406 7 C 2.835052 2.897375 3.937192 2.866653 2.478416 8 C 3.136078 2.482948 4.401663 2.489369 2.883560 9 C 2.944953 1.917792 4.025321 1.487690 2.511153 10 C 4.105485 3.439857 4.452361 1.339984 2.498391 11 C 3.635885 4.085235 3.440581 2.490609 1.341379 12 H 2.797187 3.717771 3.114335 3.481573 2.191987 13 H 3.525240 3.738913 4.617188 3.953010 3.454902 14 H 3.939212 3.155564 5.295039 3.462662 3.964533 15 H 3.630577 2.297488 4.694891 2.211456 3.488114 16 H 4.682687 4.266263 4.731735 2.135783 2.789072 17 H 4.380416 4.646469 4.060297 2.778982 2.138103 18 H 4.740085 3.790765 5.197460 2.135896 3.495985 19 H 4.032146 4.775779 3.648110 3.488869 2.134577 6 7 8 9 10 6 C 0.000000 7 C 1.387243 0.000000 8 C 2.418951 1.410013 0.000000 9 C 2.750716 2.401997 1.392870 0.000000 10 C 3.771401 4.184032 3.658672 2.458606 0.000000 11 C 2.460876 3.660904 4.204068 3.774714 2.975964 12 H 1.090440 2.155551 3.411225 3.837279 4.664064 13 H 2.156148 1.090423 2.164654 3.387847 5.262019 14 H 3.400401 2.170869 1.084438 2.161075 4.507274 15 H 3.828270 3.397368 2.167237 1.091714 2.688188 16 H 4.232309 4.885991 4.575586 3.467678 1.081562 17 H 3.466956 4.574695 4.902078 4.232255 2.745478 18 H 4.640763 4.831257 4.021658 2.722712 1.080623 19 H 2.729060 4.031974 4.855349 4.645621 4.055990 11 12 13 14 15 11 C 0.000000 12 H 2.668746 0.000000 13 H 4.514439 2.493327 0.000000 14 H 5.277475 4.306579 2.494145 0.000000 15 H 4.668889 4.908699 4.296904 2.513243 0.000000 16 H 2.746665 4.959201 5.947025 5.483276 3.767745 17 H 1.079601 3.747638 5.488927 5.959025 4.965416 18 H 4.056525 5.604557 5.889132 4.681713 2.505392 19 H 1.080035 2.483595 4.697024 5.909408 5.607417 16 17 18 19 16 H 0.000000 17 H 2.141718 0.000000 18 H 1.803818 3.774805 0.000000 19 H 3.774658 1.800985 5.136541 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 16 0 1.619891 0.122834 -0.437582 2 8 0 0.794631 -0.815330 -1.214875 3 8 0 1.883370 1.511029 -0.632154 4 6 0 -1.419691 -0.003773 -0.389975 5 6 0 -0.775905 0.800514 0.682289 6 6 0 0.270192 0.097267 1.456735 7 6 0 0.216972 -1.282956 1.585557 8 6 0 -0.394710 -2.055808 0.577250 9 6 0 -0.903943 -1.391533 -0.536082 10 6 0 -2.405218 0.446512 -1.178351 11 6 0 -1.116277 2.068320 0.958172 12 1 0 0.820957 0.698885 2.180457 13 1 0 0.747115 -1.784004 2.396064 14 1 0 -0.331063 -3.138131 0.600337 15 1 0 -1.196303 -1.940961 -1.433018 16 1 0 -2.824777 1.440192 -1.098682 17 1 0 -1.879175 2.613559 0.423159 18 1 0 -2.861151 -0.144373 -1.959840 19 1 0 -0.646380 2.652645 1.735498 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954344 1.1017074 0.9364882 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom S1 Shell 1 SPD 6 bf 1 - 9 3.061149648792 0.232122941475 -0.826909830116 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 O2 Shell 2 SP 6 bf 10 - 13 1.501635560939 -1.540750642928 -2.295781225938 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 O3 Shell 3 SP 6 bf 14 - 17 3.559054067686 2.855430875077 -1.194598873421 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 C4 Shell 4 SP 6 bf 18 - 21 -2.682826667477 -0.007129952357 -0.736946421660 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 22 - 25 -1.466248052900 1.512752028649 1.289339396476 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 26 - 29 0.510588209269 0.183807829454 2.752830600684 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 30 - 33 0.410016933025 -2.424436293126 2.996267997665 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 34 - 37 -0.745894745782 -3.884914330419 1.090843862056 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 C9 Shell 9 SP 6 bf 38 - 41 -1.708204941061 -2.629616599632 -1.013047815265 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 C10 Shell 10 SP 6 bf 42 - 45 -4.545203143606 0.843785248806 -2.226760668430 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 46 - 49 -2.109457588083 3.908558056391 1.810683527225 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 50 - 50 1.551384725332 1.320701239190 4.120466309380 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 51 - 51 1.411841951268 -3.371279142672 4.527905293172 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 52 - 52 -0.625617772854 -5.930208103313 1.134473017981 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 H15 Shell 15 S 6 bf 53 - 53 -2.260685442625 -3.667884414699 -2.708011749511 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 H16 Shell 16 S 6 bf 54 - 54 -5.338055089932 2.721567656549 -2.076208923555 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 55 - 55 -3.551126521089 4.938910989700 0.799654454935 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 H18 Shell 18 S 6 bf 56 - 56 -5.406792662050 -0.272826022921 -3.703559991606 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -1.221480618028 5.012772950771 3.279616793416 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 349.5567008871 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\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\ALT Xylylene SO2- Product 1 EXO\hnt14_ALTEXOtsPM6.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) = 0.953540456317E-02 A.U. after 2 cycles NFock= 1 Conv=0.99D-09 -V/T= 1.0003 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=3.00D-01 Max=3.33D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=9.18D-02 Max=9.82D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.44D-02 Max=2.81D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.77D-03 Max=6.29D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=2.14D-03 Max=1.99D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=6.02D-04 Max=4.57D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.71D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.71D-05 Max=4.49D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.23D-05 Max=1.19D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 50 RMS=3.18D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=7.24D-07 Max=6.44D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.21D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.78D-08 Max=2.85D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=6.26D-09 Max=4.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.38 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 -- -1.16841 -1.10720 -1.07131 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89902 -0.84810 -0.77212 -0.74855 -0.71658 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58671 -0.54655 Alpha occ. eigenvalues -- -0.53933 -0.52506 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47188 -0.45400 -0.44349 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40267 -0.36911 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03076 -0.01505 0.02235 0.02840 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10159 0.13394 0.13874 0.15208 Alpha virt. eigenvalues -- 0.16634 0.17306 0.18841 0.19594 0.20803 Alpha virt. eigenvalues -- 0.20987 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22701 0.22842 0.23895 0.27504 0.28502 Alpha virt. eigenvalues -- 0.29042 0.29771 0.32659 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16841 -1.10720 -1.07131 -1.01435 -0.99006 1 1 S 1S 0.61124 0.09346 0.11895 -0.00069 -0.01375 2 1PX -0.10428 0.14121 -0.14533 0.02204 0.02976 3 1PY 0.13463 0.27102 -0.30288 0.02926 0.03421 4 1PZ -0.12865 -0.01758 -0.14968 0.05174 -0.03985 5 1D 0 -0.03979 -0.02147 0.01107 -0.00167 -0.00920 6 1D+1 0.02006 -0.00939 0.03636 -0.00885 0.00191 7 1D-1 0.01505 -0.02116 0.04636 -0.00978 -0.00683 8 1D+2 -0.05949 -0.04308 0.01942 -0.00414 -0.00795 9 1D-2 0.05837 0.00224 0.02863 -0.00222 0.00451 10 2 O 1S 0.37405 -0.27271 0.59729 -0.10081 0.01968 11 1PX 0.09391 0.01977 0.13302 -0.02327 -0.05902 12 1PY 0.16056 -0.01286 0.12032 -0.03725 -0.02316 13 1PZ 0.11541 -0.08210 0.09268 0.00980 0.00276 14 3 O 1S 0.47368 0.42964 -0.33875 0.05215 0.09465 15 1PX -0.07190 -0.01588 0.00631 0.00253 0.00487 16 1PY -0.25713 -0.15232 0.07580 -0.01190 -0.02036 17 1PZ 0.02070 0.02007 -0.03885 0.01026 -0.00906 18 4 C 1S 0.09644 -0.29670 -0.24431 -0.34324 0.25806 19 1PX 0.03862 -0.04825 0.00091 0.09983 -0.08180 20 1PY -0.00441 0.03580 -0.00903 -0.13129 -0.13768 21 1PZ 0.01846 -0.03499 -0.02842 0.05445 -0.14815 22 5 C 1S 0.12208 -0.26231 -0.25376 -0.26369 -0.35631 23 1PX 0.03358 -0.00492 0.00988 0.11114 -0.06796 24 1PY -0.03009 0.07158 0.01765 -0.11337 -0.12597 25 1PZ -0.01255 0.01808 0.00649 0.07667 -0.13454 26 6 C 1S 0.13612 -0.25191 -0.18785 0.16744 -0.33902 27 1PX -0.00152 0.06305 0.05363 0.03936 0.04867 28 1PY -0.01138 0.07123 0.01115 -0.16974 -0.05828 29 1PZ -0.05514 0.04926 0.02276 0.03356 0.00312 30 7 C 1S 0.09749 -0.28304 -0.16294 0.39602 -0.11295 31 1PX -0.00428 0.03995 0.03123 -0.01927 -0.03165 32 1PY 0.03262 -0.04338 -0.03446 -0.00730 -0.12225 33 1PZ -0.03771 0.08730 0.03376 -0.06431 -0.04834 34 8 C 1S 0.07804 -0.28541 -0.14946 0.33856 0.18680 35 1PX 0.00906 -0.00759 0.01283 0.05065 -0.06063 36 1PY 0.04381 -0.11363 -0.05612 0.06451 0.01346 37 1PZ -0.00471 0.01953 -0.00359 0.05452 -0.11477 38 9 C 1S 0.08535 -0.30689 -0.16306 0.07352 0.37937 39 1PX 0.02478 -0.03350 0.03790 0.08469 -0.03942 40 1PY 0.03189 -0.05139 -0.02828 -0.11767 0.01501 41 1PZ 0.02667 -0.07936 -0.05412 0.10504 0.00061 42 10 C 1S 0.02796 -0.12918 -0.14400 -0.36940 0.27121 43 1PX 0.01888 -0.05782 -0.04949 -0.08634 0.05891 44 1PY -0.00558 0.02881 0.01940 0.01333 -0.08019 45 1PZ 0.01252 -0.04590 -0.04695 -0.07872 0.02173 46 11 C 1S 0.04181 -0.10383 -0.14568 -0.28324 -0.36016 47 1PX 0.01341 -0.01274 -0.01488 0.00352 -0.05870 48 1PY -0.02798 0.06514 0.07022 0.08496 0.10816 49 1PZ -0.00764 0.01556 0.01750 0.04936 -0.00807 50 12 H 1S 0.04511 -0.06917 -0.06749 0.04975 -0.16008 51 13 H 1S 0.02571 -0.08306 -0.04976 0.15432 -0.04955 52 14 H 1S 0.01823 -0.08181 -0.04335 0.12602 0.07647 53 15 H 1S 0.02076 -0.09668 -0.05226 0.00664 0.17540 54 16 H 1S 0.00938 -0.04275 -0.05452 -0.15694 0.07423 55 17 H 1S 0.01221 -0.03655 -0.05409 -0.13036 -0.11569 56 18 H 1S 0.00801 -0.04389 -0.04803 -0.13013 0.12840 57 19 H 1S 0.01454 -0.03217 -0.04942 -0.09147 -0.15500 6 7 8 9 10 O O O O O Eigenvalues -- -0.89902 -0.84810 -0.77212 -0.74855 -0.71658 1 1 S 1S 0.04863 -0.00908 -0.07797 0.48626 0.16509 2 1PX -0.00662 0.04608 0.00324 -0.00171 0.02102 3 1PY -0.02471 -0.02005 0.01872 -0.05946 -0.01556 4 1PZ 0.02891 -0.06762 0.04455 0.06961 -0.00788 5 1D 0 0.00808 -0.00215 0.00032 0.00771 0.00094 6 1D+1 -0.00058 0.00780 -0.00486 -0.00258 0.00358 7 1D-1 0.00380 0.00578 -0.00430 0.00638 -0.00474 8 1D+2 0.00293 -0.01171 -0.00243 0.00998 0.00393 9 1D-2 -0.00062 0.00757 -0.00102 -0.00606 0.00179 10 2 O 1S -0.05035 0.05064 0.13602 -0.46263 -0.15587 11 1PX 0.06766 0.08123 -0.09724 0.18364 0.01978 12 1PY 0.04202 -0.00062 -0.08560 0.16087 0.08155 13 1PZ -0.00739 -0.02127 -0.03071 0.16083 0.04599 14 3 O 1S -0.05659 0.04160 0.08327 -0.46898 -0.14905 15 1PX 0.00089 0.01636 0.00748 -0.04836 -0.00599 16 1PY -0.00396 -0.00394 0.03591 -0.22338 -0.09509 17 1PZ 0.00642 -0.01891 0.01487 0.05225 0.00175 18 4 C 1S 0.11452 -0.15043 -0.23552 -0.10151 0.18764 19 1PX -0.15808 -0.17224 -0.10649 -0.04912 0.04392 20 1PY 0.10559 0.14107 -0.17717 -0.00794 -0.17910 21 1PZ -0.11527 -0.08504 -0.21665 -0.03614 -0.06271 22 5 C 1S -0.14364 -0.12559 -0.21661 -0.03478 -0.20506 23 1PX 0.04413 -0.13572 0.14325 0.08778 -0.13447 24 1PY -0.15776 0.24442 0.14884 0.02412 0.07250 25 1PZ -0.02111 0.00194 0.22555 0.04801 -0.10414 26 6 C 1S 0.26472 -0.26040 0.27558 0.04585 -0.13657 27 1PX 0.06617 0.04453 0.12060 0.06006 0.12143 28 1PY -0.15825 -0.10308 0.05334 0.10342 -0.22554 29 1PZ 0.07080 0.06082 0.16308 -0.06810 0.08528 30 7 C 1S 0.29884 0.26217 -0.04296 -0.15153 0.21146 31 1PX 0.07645 -0.01652 0.08193 -0.01037 0.11088 32 1PY 0.13490 -0.25074 0.19089 0.00727 0.01522 33 1PZ 0.09301 -0.02096 0.09143 -0.08063 0.13661 34 8 C 1S -0.24212 0.32344 -0.10591 0.11438 -0.23694 35 1PX 0.09566 0.09881 -0.06961 -0.05357 0.02410 36 1PY 0.02692 -0.08060 -0.00925 -0.05518 0.13167 37 1PZ 0.19831 0.16182 -0.17870 -0.08842 0.07242 38 9 C 1S -0.33546 -0.18358 0.25067 0.03592 0.13538 39 1PX -0.05834 0.05449 -0.02303 -0.03273 -0.13168 40 1PY 0.12474 -0.14170 -0.12681 -0.11893 0.20570 41 1PZ -0.05988 0.06646 -0.16673 0.07622 -0.11322 42 10 C 1S 0.37685 0.25398 0.17505 0.10572 -0.22437 43 1PX 0.01631 -0.06090 -0.11026 -0.06739 0.15779 44 1PY -0.00807 0.06978 -0.04450 0.01532 -0.12662 45 1PZ 0.01200 -0.02089 -0.14253 -0.05518 0.09117 46 11 C 1S -0.31330 0.32633 0.18663 -0.00414 0.24493 47 1PX -0.01843 -0.05538 0.03903 0.02797 -0.09307 48 1PY 0.03382 0.06701 0.13311 0.01892 0.20262 49 1PZ 0.00026 -0.01789 0.10706 0.02076 0.00350 50 12 H 1S 0.11424 -0.11200 0.24348 0.04737 -0.06642 51 13 H 1S 0.15837 0.17143 -0.00709 -0.11079 0.18938 52 14 H 1S -0.11857 0.19702 -0.04711 0.08134 -0.18727 53 15 H 1S -0.14881 -0.07830 0.24036 0.01714 0.07500 54 16 H 1S 0.16067 0.17272 0.08385 0.07088 -0.19841 55 17 H 1S -0.12193 0.20297 0.08704 -0.00996 0.20651 56 18 H 1S 0.16671 0.11900 0.18434 0.08558 -0.14790 57 19 H 1S -0.13801 0.15017 0.18449 0.01924 0.16159 11 12 13 14 15 O O O O O Eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58671 -0.54655 1 1 S 1S -0.03184 0.05668 -0.05920 -0.02816 -0.06488 2 1PX -0.06204 0.02478 0.03824 0.21759 -0.34971 3 1PY -0.01930 0.00613 -0.07837 -0.12507 -0.19350 4 1PZ 0.06156 0.10180 -0.04245 -0.35100 -0.04432 5 1D 0 -0.01043 -0.01004 0.01308 0.02747 0.01870 6 1D+1 -0.00406 -0.01059 0.00632 0.01265 0.03869 7 1D-1 -0.00604 -0.00949 0.02105 0.01386 0.03303 8 1D+2 0.00445 -0.00744 -0.00373 -0.00858 0.04229 9 1D-2 0.00694 0.00214 0.00774 0.01598 -0.00758 10 2 O 1S -0.02524 0.02453 0.01031 -0.07328 -0.25967 11 1PX -0.06854 -0.07675 0.18711 0.42667 0.11829 12 1PY -0.01294 -0.11988 0.01737 0.09801 0.35948 13 1PZ 0.11541 0.05194 -0.02291 -0.17447 0.32368 14 3 O 1S 0.06897 -0.03806 0.11008 0.05880 0.29032 15 1PX -0.01216 0.00797 0.06271 0.18285 -0.17755 16 1PY 0.06418 -0.05226 0.11267 0.00591 0.49726 17 1PZ 0.01497 0.06055 -0.03372 -0.25413 -0.10873 18 4 C 1S -0.10192 -0.05160 0.19250 -0.06067 -0.01380 19 1PX 0.10624 0.03473 -0.17831 -0.09612 0.11203 20 1PY -0.05224 0.28939 0.06635 -0.07544 -0.03540 21 1PZ 0.09401 0.14284 -0.02794 0.15031 0.02894 22 5 C 1S -0.10777 0.00372 -0.20187 0.07753 0.01244 23 1PX 0.01858 -0.20459 -0.02363 -0.15943 0.02570 24 1PY -0.13194 0.01906 -0.13040 0.00003 0.02382 25 1PZ -0.03502 -0.23203 -0.02449 0.13322 -0.08839 26 6 C 1S -0.02497 0.03178 0.19432 -0.00662 -0.01796 27 1PX -0.08851 0.18963 0.13256 -0.20736 0.09518 28 1PY -0.22094 -0.18525 0.05545 -0.16338 0.04548 29 1PZ -0.17327 0.10059 0.16694 0.14016 -0.00421 30 7 C 1S -0.02568 0.00260 -0.16629 0.06197 -0.01402 31 1PX -0.13843 0.17874 -0.07021 -0.10982 0.13508 32 1PY 0.20488 0.20119 0.15769 0.16873 -0.05284 33 1PZ -0.27299 0.11691 -0.09403 0.12448 0.11950 34 8 C 1S -0.05134 -0.05335 0.17609 -0.04411 -0.02459 35 1PX -0.00536 -0.04688 -0.10271 -0.22719 -0.02610 36 1PY 0.37516 -0.04625 -0.13175 0.11030 -0.09772 37 1PZ -0.05533 -0.27914 -0.07077 -0.06422 -0.05879 38 9 C 1S -0.01776 0.08536 -0.12940 0.10505 0.04553 39 1PX 0.14270 0.14204 -0.02168 -0.21248 -0.05813 40 1PY 0.10340 -0.26805 -0.00715 -0.15049 0.01228 41 1PZ 0.22023 -0.05070 0.25300 0.11522 0.01715 42 10 C 1S 0.08614 -0.02143 -0.04885 0.00331 -0.00372 43 1PX -0.19241 -0.01475 0.23064 -0.13391 -0.07490 44 1PY 0.13867 0.32310 -0.04175 -0.01141 0.03679 45 1PZ -0.12265 0.13249 0.27543 -0.00273 -0.09417 46 11 C 1S 0.09740 -0.04186 0.04112 -0.01144 -0.00164 47 1PX -0.11134 -0.20707 -0.09401 -0.05517 -0.00447 48 1PY 0.23957 -0.04992 0.27973 -0.15990 0.00222 49 1PZ 0.00746 -0.25399 0.07212 0.00962 -0.07399 50 12 H 1S -0.18973 0.04830 0.23817 -0.07842 0.03622 51 13 H 1S -0.25635 0.05632 -0.20651 0.00550 0.12391 52 14 H 1S -0.26499 -0.00268 0.17104 -0.10616 0.05229 53 15 H 1S -0.18596 0.13217 -0.20940 0.07812 0.01429 54 16 H 1S 0.17566 0.20020 -0.09378 0.02897 0.04083 55 17 H 1S 0.18189 0.14764 0.13361 -0.03753 0.02827 56 18 H 1S 0.10103 -0.17834 -0.21302 0.04764 0.05548 57 19 H 1S 0.10084 -0.21081 0.13473 -0.07773 -0.03599 16 17 18 19 20 O O O O O Eigenvalues -- -0.53933 -0.52506 -0.51867 -0.51034 -0.49099 1 1 S 1S 0.08325 0.01495 0.10245 0.01647 0.02615 2 1PX 0.09765 0.14713 0.24780 0.01304 0.07338 3 1PY -0.22113 -0.01625 -0.22158 -0.05162 -0.07815 4 1PZ 0.22384 0.05489 0.19170 -0.01758 -0.04095 5 1D 0 -0.02786 -0.01572 -0.01900 -0.00639 0.01883 6 1D+1 -0.00695 -0.00166 -0.01654 -0.00018 -0.00071 7 1D-1 0.03850 0.01423 0.04613 0.00330 0.00694 8 1D+2 -0.01766 -0.01376 -0.01097 0.00042 0.02012 9 1D-2 0.04271 0.02791 0.04997 0.00846 0.00592 10 2 O 1S -0.03161 0.06162 0.01914 -0.03925 -0.03517 11 1PX 0.14945 0.02176 0.22499 0.03983 0.08636 12 1PY -0.22490 -0.11539 -0.27635 -0.01796 0.03497 13 1PZ 0.30935 0.03266 0.14427 0.08262 -0.03474 14 3 O 1S 0.15556 -0.02205 0.11521 0.02898 0.04480 15 1PX 0.18862 0.15494 0.36806 0.03621 0.13901 16 1PY 0.18128 -0.07416 0.10713 0.03689 0.07092 17 1PZ 0.18307 0.09329 0.19445 -0.02582 -0.06796 18 4 C 1S -0.02944 0.06388 0.03983 0.01766 -0.04793 19 1PX -0.20831 0.15388 0.11824 -0.05724 0.02199 20 1PY 0.04343 -0.19288 -0.03212 0.09033 -0.09058 21 1PZ -0.15752 0.16792 0.14634 -0.00051 -0.09796 22 5 C 1S 0.00136 -0.01614 0.07046 -0.02137 -0.04280 23 1PX -0.06599 -0.09339 0.05950 0.11376 0.08129 24 1PY 0.30191 0.04404 -0.28476 -0.09303 0.06076 25 1PZ 0.07370 -0.05234 -0.04336 0.08586 0.04567 26 6 C 1S -0.05820 -0.05733 0.01958 -0.07287 0.08065 27 1PX 0.11949 0.20897 -0.10592 -0.10238 0.06873 28 1PY -0.08154 0.28577 0.00231 0.11465 0.26493 29 1PZ -0.02407 0.24692 -0.18123 -0.05570 0.03937 30 7 C 1S 0.02836 -0.05017 -0.02261 0.04489 0.00275 31 1PX 0.03661 0.09607 0.08081 0.02839 -0.19219 32 1PY 0.04078 -0.23746 -0.03071 -0.16051 -0.22100 33 1PZ -0.16138 0.19200 0.06365 0.09628 -0.26357 34 8 C 1S -0.00796 0.01972 -0.05441 -0.06016 0.00987 35 1PX 0.07384 -0.08715 0.06322 -0.00197 0.15044 36 1PY 0.23088 0.14880 -0.26755 0.15227 0.17529 37 1PZ -0.07600 -0.08062 0.05552 -0.03497 0.33398 38 9 C 1S -0.00236 0.05706 -0.02047 0.08678 0.06668 39 1PX 0.08822 0.06092 -0.09760 0.02725 -0.13663 40 1PY -0.07366 0.24044 0.01331 -0.07871 0.08485 41 1PZ 0.05956 0.35180 -0.18168 -0.02266 -0.23620 42 10 C 1S 0.00735 0.00820 -0.01623 0.03557 -0.03445 43 1PX 0.16038 -0.20421 -0.12066 0.06107 0.01419 44 1PY -0.19011 0.06473 -0.02433 0.41037 0.23050 45 1PZ 0.08677 -0.11363 -0.11232 0.28400 0.08343 46 11 C 1S 0.00514 -0.01667 0.00598 -0.03883 -0.02538 47 1PX 0.13151 -0.00130 -0.08939 0.27782 -0.20259 48 1PY -0.29838 -0.05381 0.22714 0.10770 -0.02143 49 1PZ -0.01444 -0.01382 0.04675 0.35418 -0.26569 50 12 H 1S -0.03172 0.27623 -0.10792 -0.04790 0.19475 51 13 H 1S -0.07450 0.19907 0.06661 0.14975 -0.14790 52 14 H 1S -0.16430 -0.09942 0.16768 -0.14524 -0.11329 53 15 H 1S -0.03012 -0.28485 0.12006 0.07554 0.18254 54 16 H 1S -0.16846 0.10081 0.00886 0.27114 0.15717 55 17 H 1S -0.17434 -0.02113 0.11518 -0.22604 0.19412 56 18 H 1S -0.01995 0.09426 0.10281 -0.31301 -0.16075 57 19 H 1S -0.08177 -0.02852 0.08710 0.28988 -0.22511 21 22 23 24 25 O O O O O Eigenvalues -- -0.47188 -0.45400 -0.44349 -0.43331 -0.42618 1 1 S 1S -0.01810 0.01485 -0.01440 -0.00225 -0.01008 2 1PX -0.15765 0.01986 -0.04154 0.07865 -0.01530 3 1PY 0.09077 0.00149 -0.00759 0.02853 0.04085 4 1PZ 0.23818 0.06409 -0.01595 0.01512 0.00998 5 1D 0 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0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843404 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.838986 Mulliken charges: 1 1 S 1.169945 2 O -0.610813 3 O -0.612414 4 C -0.021855 5 C 0.069568 6 C -0.345809 7 C -0.005661 8 C -0.339781 9 C 0.122761 10 C -0.319874 11 C -0.358010 12 H 0.167761 13 H 0.136605 14 H 0.166723 15 H 0.143167 16 H 0.161127 17 H 0.158950 18 H 0.156596 19 H 0.161014 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.169945 2 O -0.610813 3 O -0.612414 4 C -0.021855 5 C 0.069568 6 C -0.178048 7 C 0.130943 8 C -0.173059 9 C 0.265927 10 C -0.002151 11 C -0.038045 APT charges: 1 1 S 1.197312 2 O -0.518542 3 O -0.678063 4 C -0.021285 5 C 0.124520 6 C -0.604795 7 C 0.316027 8 C -0.749240 9 C 0.317544 10 C -0.384212 11 C -0.441877 12 H 0.180109 13 H 0.156107 14 H 0.217131 15 H 0.142605 16 H 0.162699 17 H 0.158399 18 H 0.211950 19 H 0.213616 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.197312 2 O -0.518542 3 O -0.678063 4 C -0.021285 5 C 0.124520 6 C -0.424686 7 C 0.472133 8 C -0.532109 9 C 0.460149 10 C -0.009563 11 C -0.069863 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6155 Y= -1.0776 Z= 1.4838 Tot= 1.9344 N-N= 3.495567008871D+02 E-N=-6.274472169462D+02 KE=-3.453933950179D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168415 -0.927403 2 O -1.107197 -1.027379 3 O -1.071311 -0.931040 4 O -1.014350 -1.021958 5 O -0.990057 -1.003306 6 O -0.899024 -0.909160 7 O -0.848096 -0.862475 8 O -0.772123 -0.773499 9 O -0.748552 -0.638212 10 O -0.716585 -0.719278 11 O -0.633576 -0.629358 12 O -0.607319 -0.580556 13 O -0.601199 -0.604259 14 O -0.586708 -0.497780 15 O -0.546546 -0.405673 16 O -0.539330 -0.464967 17 O -0.525062 -0.511763 18 O -0.518666 -0.434584 19 O -0.510339 -0.528878 20 O -0.490990 -0.485155 21 O -0.471885 -0.380345 22 O -0.454002 -0.435128 23 O -0.443488 -0.394774 24 O -0.433307 -0.382267 25 O -0.426183 -0.355320 26 O -0.402671 -0.386102 27 O -0.369114 -0.361199 28 O -0.350109 -0.281332 29 O -0.307683 -0.336518 30 V -0.030763 -0.281997 31 V -0.015051 -0.177737 32 V 0.022352 -0.140845 33 V 0.028399 -0.244981 34 V 0.044694 -0.247389 35 V 0.084180 -0.211993 36 V 0.101586 -0.068042 37 V 0.133938 -0.221185 38 V 0.138736 -0.224532 39 V 0.152076 -0.239697 40 V 0.166337 -0.180798 41 V 0.173055 -0.214222 42 V 0.188413 -0.249074 43 V 0.195938 -0.212914 44 V 0.208032 -0.210127 45 V 0.209868 -0.233956 46 V 0.211693 -0.217190 47 V 0.214691 -0.225423 48 V 0.219741 -0.241880 49 V 0.222781 -0.243507 50 V 0.227007 -0.244666 51 V 0.228419 -0.232246 52 V 0.238946 -0.253144 53 V 0.275040 -0.067955 54 V 0.285024 -0.126672 55 V 0.290423 -0.107164 56 V 0.297705 -0.108779 57 V 0.326587 -0.045360 Total kinetic energy from orbitals=-3.453933950179D+01 Exact polarizability: 93.847 11.207 130.084 19.076 6.222 92.211 Approx polarizability: 69.750 17.918 123.302 17.780 5.507 75.220 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 --- -482.8652 -1.4981 -1.1191 -0.0694 0.0426 0.4461 Low frequencies --- 1.7349 53.3882 97.6121 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 31.9105826 14.0309787 46.6163073 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 -- -482.8652 53.3882 97.6121 Red. masses -- 9.3132 4.0848 6.4753 Frc consts -- 1.2794 0.0069 0.0364 IR Inten -- 36.8188 0.2384 1.9949 Atom AN X Y Z X Y Z X Y Z 1 16 0.07 0.02 -0.13 0.02 0.01 0.04 0.03 -0.06 -0.05 2 8 0.36 0.13 -0.14 0.00 0.09 -0.02 -0.10 0.09 -0.08 3 8 0.04 0.01 0.01 0.13 0.00 0.14 0.41 -0.12 0.07 4 6 -0.02 -0.04 0.02 -0.07 -0.04 0.02 -0.06 0.00 0.00 5 6 -0.01 -0.02 0.00 0.01 0.01 -0.07 -0.11 0.02 0.01 6 6 -0.24 -0.05 0.29 -0.05 -0.01 -0.01 0.02 0.11 -0.07 7 6 0.02 0.07 0.05 -0.04 -0.01 -0.03 0.07 0.11 -0.02 8 6 -0.07 -0.02 -0.07 0.02 -0.01 -0.07 0.05 0.06 0.03 9 6 -0.45 -0.19 0.24 0.02 0.00 -0.06 -0.02 0.01 0.03 10 6 0.02 0.02 -0.01 -0.25 -0.14 0.19 -0.07 -0.05 -0.02 11 6 0.01 0.00 -0.02 0.15 0.08 -0.21 -0.32 -0.06 0.14 12 1 -0.11 0.02 0.13 -0.08 -0.02 0.03 0.04 0.16 -0.13 13 1 0.22 -0.06 -0.16 -0.07 -0.02 -0.01 0.13 0.16 -0.03 14 1 0.28 -0.01 -0.07 0.07 -0.01 -0.10 0.07 0.07 0.07 15 1 -0.31 -0.08 0.14 0.06 0.03 -0.08 -0.03 -0.03 0.06 16 1 0.11 0.06 -0.09 -0.35 -0.19 0.28 -0.10 -0.06 -0.04 17 1 0.05 0.01 -0.06 0.21 0.10 -0.28 -0.45 -0.16 0.24 18 1 -0.03 0.00 0.03 -0.32 -0.17 0.25 -0.04 -0.07 -0.01 19 1 -0.01 -0.01 0.00 0.21 0.12 -0.28 -0.38 -0.05 0.17 4 5 6 A A A Frequencies -- 146.6794 181.2470 222.1740 Red. masses -- 6.8143 10.3115 5.5518 Frc consts -- 0.0864 0.1996 0.1615 IR Inten -- 5.2130 0.3192 14.9412 Atom AN X Y Z X Y Z X Y Z 1 16 0.14 -0.01 0.08 0.14 -0.21 -0.03 0.05 0.10 0.05 2 8 0.25 -0.14 0.13 0.14 -0.14 -0.12 0.04 0.03 0.16 3 8 0.00 -0.03 -0.33 -0.39 -0.03 0.39 0.05 0.11 0.04 4 6 -0.01 0.07 -0.03 -0.01 0.07 -0.04 -0.08 -0.05 -0.04 5 6 -0.04 0.04 0.01 0.02 0.10 -0.08 0.06 -0.05 -0.12 6 6 -0.06 0.01 0.00 0.11 0.14 -0.15 0.22 -0.03 -0.28 7 6 -0.12 0.01 -0.04 0.12 0.16 -0.09 0.03 -0.02 -0.09 8 6 -0.08 0.05 -0.10 0.03 0.12 -0.01 -0.22 -0.05 0.09 9 6 0.04 0.09 -0.12 -0.04 0.06 0.00 -0.22 -0.10 0.07 10 6 -0.20 0.00 0.17 -0.11 0.03 0.06 -0.06 0.00 -0.04 11 6 -0.14 -0.02 0.13 -0.12 0.04 0.03 0.03 -0.10 0.01 12 1 -0.07 -0.03 0.04 0.18 0.20 -0.24 0.30 -0.02 -0.34 13 1 -0.18 -0.04 -0.03 0.20 0.18 -0.12 0.07 0.00 -0.10 14 1 -0.10 0.04 -0.13 0.04 0.12 0.03 -0.38 -0.06 0.21 15 1 0.12 0.16 -0.19 -0.07 0.04 0.02 -0.19 -0.12 0.08 16 1 -0.32 -0.06 0.32 -0.13 0.02 0.09 0.07 0.06 -0.13 17 1 -0.16 -0.01 0.17 -0.23 -0.02 0.13 -0.11 -0.12 0.20 18 1 -0.24 0.01 0.18 -0.18 0.00 0.12 -0.17 -0.02 0.03 19 1 -0.21 -0.07 0.21 -0.11 0.05 0.02 0.15 -0.11 -0.04 7 8 9 A A A Frequencies -- 252.8062 296.5858 327.8731 Red. masses -- 4.6266 11.4256 3.0710 Frc consts -- 0.1742 0.5921 0.1945 IR Inten -- 13.9138 40.5920 16.2869 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.05 0.17 0.27 -0.12 0.13 0.09 0.00 -0.06 2 8 -0.04 0.03 0.08 -0.21 0.50 -0.21 -0.08 0.03 0.07 3 8 -0.02 -0.07 -0.10 -0.20 -0.04 -0.21 -0.02 0.03 0.01 4 6 -0.13 -0.01 0.05 -0.03 -0.01 0.02 0.01 -0.05 0.02 5 6 -0.10 -0.01 0.03 0.02 -0.02 -0.01 0.02 -0.06 0.02 6 6 -0.02 0.02 -0.03 0.03 -0.02 -0.01 0.01 -0.03 0.04 7 6 0.24 0.00 -0.16 -0.13 -0.01 0.11 -0.02 -0.04 0.03 8 6 0.18 -0.01 -0.12 -0.07 0.00 0.07 -0.02 -0.03 0.03 9 6 -0.13 0.00 0.03 -0.01 0.00 0.05 0.03 -0.03 -0.01 10 6 0.00 0.11 -0.05 0.00 -0.15 -0.10 0.04 0.19 0.12 11 6 0.00 0.04 -0.10 0.04 -0.03 0.06 -0.16 -0.06 -0.20 12 1 -0.10 0.04 0.03 0.02 -0.02 0.00 0.00 -0.03 0.04 13 1 0.47 0.01 -0.30 -0.29 -0.01 0.22 -0.05 -0.05 0.04 14 1 0.38 -0.01 -0.24 -0.13 0.00 0.10 -0.06 -0.03 0.04 15 1 -0.21 0.01 0.05 0.11 0.00 0.01 0.04 -0.03 -0.02 16 1 0.11 0.16 -0.08 -0.05 -0.16 -0.27 0.21 0.25 0.31 17 1 -0.01 0.02 -0.12 0.01 -0.01 0.12 -0.20 -0.27 -0.37 18 1 0.02 0.18 -0.11 0.11 -0.27 -0.07 -0.10 0.40 0.06 19 1 0.07 0.11 -0.20 0.10 -0.06 0.04 -0.32 0.15 -0.26 10 11 12 A A A Frequencies -- 334.9998 401.4661 427.4577 Red. masses -- 7.2749 2.5835 3.0202 Frc consts -- 0.4810 0.2453 0.3251 IR Inten -- 72.0475 0.0325 2.6777 Atom AN X Y Z X Y Z X Y Z 1 16 0.21 0.01 -0.19 -0.02 0.00 0.02 0.00 0.01 0.00 2 8 -0.16 -0.08 0.30 0.01 0.01 -0.02 0.12 -0.02 -0.12 3 8 -0.01 0.08 0.07 0.00 -0.01 -0.01 0.02 0.01 0.00 4 6 -0.15 0.04 0.07 0.11 0.08 0.06 -0.14 -0.07 0.18 5 6 -0.16 0.00 0.11 0.06 0.07 0.11 -0.17 -0.04 0.16 6 6 -0.15 -0.03 0.06 0.04 -0.03 0.05 0.05 0.00 -0.10 7 6 0.04 -0.05 -0.06 0.08 -0.06 -0.12 -0.06 0.00 0.01 8 6 -0.01 -0.02 -0.03 -0.16 -0.02 0.00 -0.05 -0.01 0.03 9 6 0.01 0.09 0.01 -0.02 0.06 0.00 0.05 0.02 -0.01 10 6 -0.03 -0.11 -0.16 0.06 -0.13 0.02 0.06 0.02 -0.01 11 6 0.08 0.08 0.06 -0.10 0.07 -0.07 0.01 0.05 -0.04 12 1 -0.15 -0.05 0.07 0.09 -0.11 0.07 0.17 0.00 -0.19 13 1 0.19 -0.05 -0.16 0.27 -0.14 -0.28 -0.11 0.02 0.05 14 1 0.00 -0.02 -0.12 -0.40 -0.03 0.05 -0.10 -0.02 0.05 15 1 -0.01 0.11 -0.01 -0.07 0.12 -0.03 0.16 0.08 -0.08 16 1 -0.21 -0.19 -0.31 -0.15 -0.21 -0.11 -0.09 -0.05 0.14 17 1 0.17 0.21 0.08 -0.07 -0.10 -0.30 -0.17 -0.05 0.12 18 1 0.26 -0.23 -0.25 0.21 -0.30 0.05 0.38 0.19 -0.32 19 1 0.24 0.02 0.02 -0.32 0.24 -0.07 0.36 0.24 -0.39 13 14 15 A A A Frequencies -- 455.3149 490.9830 550.0962 Red. masses -- 2.7440 3.6162 3.3719 Frc consts -- 0.3352 0.5136 0.6012 IR Inten -- 7.1846 3.2508 3.2691 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.01 -0.02 0.00 -0.01 -0.01 -0.01 0.00 2 8 0.02 0.01 -0.05 0.03 -0.03 0.01 -0.06 0.02 0.08 3 8 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.02 0.00 4 6 -0.02 0.00 -0.13 -0.12 0.12 0.01 0.07 -0.10 0.01 5 6 -0.09 -0.13 0.01 0.12 -0.11 0.04 0.06 -0.06 0.01 6 6 -0.05 0.00 0.08 0.16 -0.06 0.09 0.06 0.14 0.14 7 6 0.17 0.01 0.02 0.00 -0.05 0.15 -0.04 0.17 -0.09 8 6 -0.11 0.10 0.12 0.06 0.17 -0.05 -0.06 0.12 -0.10 9 6 0.08 0.04 -0.03 -0.07 0.17 0.01 -0.08 -0.10 -0.17 10 6 -0.08 0.06 -0.03 -0.10 -0.01 -0.12 0.07 -0.06 0.04 11 6 0.07 -0.09 -0.01 -0.01 -0.14 -0.08 0.05 -0.07 0.02 12 1 -0.08 0.10 0.02 0.16 -0.03 0.05 0.02 0.13 0.17 13 1 0.42 -0.03 -0.17 -0.21 -0.17 0.21 -0.08 0.03 -0.13 14 1 -0.42 0.08 0.26 0.19 0.16 -0.26 0.00 0.13 0.07 15 1 0.16 -0.07 0.01 -0.09 0.14 0.03 -0.10 -0.10 -0.16 16 1 -0.22 -0.02 0.24 -0.23 -0.06 -0.32 -0.15 -0.18 0.31 17 1 0.26 0.07 -0.12 -0.18 -0.39 -0.10 -0.23 -0.20 0.29 18 1 0.01 0.21 -0.20 0.06 -0.19 -0.08 0.31 0.09 -0.21 19 1 0.04 -0.21 0.10 -0.04 0.09 -0.24 0.34 0.04 -0.24 16 17 18 A A A Frequencies -- 596.8150 603.7310 720.9595 Red. masses -- 1.1846 1.4056 3.5493 Frc consts -- 0.2486 0.3019 1.0870 IR Inten -- 5.4517 5.3315 5.5866 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 8 0.00 0.00 0.01 -0.01 0.01 0.01 -0.01 0.02 0.03 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.01 0.05 0.06 -0.07 0.24 0.09 -0.20 5 6 -0.02 -0.02 0.04 0.04 0.05 -0.06 -0.22 -0.08 0.20 6 6 0.06 0.02 -0.04 -0.03 -0.05 -0.03 0.02 -0.03 -0.07 7 6 -0.04 0.02 0.01 0.01 -0.05 0.03 -0.02 -0.02 0.07 8 6 0.02 0.02 -0.02 0.04 -0.05 0.02 0.04 0.05 -0.02 9 6 -0.05 -0.02 0.00 -0.02 0.00 0.07 -0.07 -0.03 -0.02 10 6 0.01 -0.01 0.01 -0.02 0.01 0.00 0.00 -0.03 0.03 11 6 0.01 0.00 0.00 -0.02 0.02 0.00 0.01 0.03 -0.01 12 1 0.15 0.03 -0.12 -0.08 -0.05 0.02 0.27 0.03 -0.31 13 1 -0.11 0.02 0.05 -0.01 0.00 0.07 -0.06 -0.02 0.09 14 1 0.13 0.02 -0.04 0.03 -0.05 -0.02 0.10 0.05 -0.05 15 1 -0.08 -0.02 0.01 -0.13 -0.04 0.13 -0.32 -0.15 0.14 16 1 -0.20 -0.12 0.20 -0.48 -0.21 0.43 0.06 0.00 0.00 17 1 0.43 0.19 -0.42 -0.21 -0.07 0.19 -0.03 0.02 0.03 18 1 0.24 0.09 -0.20 0.37 0.21 -0.38 -0.30 -0.16 0.31 19 1 -0.39 -0.18 0.36 0.12 0.09 -0.13 0.30 0.17 -0.30 19 20 21 A A A Frequencies -- 779.3096 823.6075 840.7450 Red. masses -- 1.4030 5.1094 2.8433 Frc consts -- 0.5020 2.0420 1.1841 IR Inten -- 112.2594 0.7742 1.6261 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 0.01 0.02 0.00 0.00 0.00 0.01 0.00 0.01 2 8 -0.02 -0.07 -0.08 0.00 0.01 0.03 -0.03 -0.04 -0.03 3 8 0.02 0.06 0.00 0.00 0.00 0.00 0.01 0.03 0.00 4 6 -0.01 0.00 0.02 -0.02 -0.14 0.10 0.09 0.04 0.10 5 6 -0.01 -0.02 0.01 0.00 0.12 -0.12 -0.04 -0.10 -0.09 6 6 0.00 0.02 0.00 -0.09 -0.17 -0.09 -0.12 0.01 -0.11 7 6 0.03 -0.01 -0.04 0.14 -0.15 0.23 -0.04 0.03 -0.01 8 6 0.06 0.01 -0.02 0.00 0.30 -0.04 -0.06 0.05 0.02 9 6 -0.03 0.00 -0.01 -0.08 -0.03 -0.18 -0.01 0.15 0.07 10 6 0.00 0.00 0.01 0.10 -0.08 0.06 0.12 -0.01 0.12 11 6 0.00 -0.01 0.00 -0.06 0.12 0.00 0.00 -0.15 -0.07 12 1 -0.37 -0.03 0.33 0.05 -0.03 -0.30 -0.28 0.10 -0.06 13 1 -0.35 0.04 0.23 0.13 -0.26 0.14 0.22 0.12 -0.13 14 1 -0.44 -0.01 0.22 -0.25 0.26 -0.07 0.30 0.07 -0.31 15 1 -0.49 -0.12 0.21 -0.19 -0.15 -0.06 -0.17 0.21 0.08 16 1 0.03 0.01 -0.05 0.27 0.00 0.16 -0.01 -0.07 -0.04 17 1 0.05 0.02 -0.03 -0.07 0.26 0.17 0.05 0.04 0.09 18 1 0.01 -0.02 0.01 0.07 0.08 -0.03 0.29 -0.25 0.18 19 1 0.00 -0.02 0.01 -0.03 -0.04 0.11 0.21 -0.39 0.01 22 23 24 A A A Frequencies -- 856.1120 916.7991 947.1551 Red. masses -- 2.6355 1.4187 1.5576 Frc consts -- 1.1381 0.7026 0.8233 IR Inten -- 6.6278 2.7878 7.9028 Atom AN X Y Z X Y Z X Y Z 1 16 -0.05 -0.01 -0.05 -0.01 0.00 -0.02 0.00 0.00 0.00 2 8 0.10 0.14 0.13 0.02 0.03 0.02 -0.01 -0.01 0.00 3 8 -0.04 -0.14 0.01 -0.01 -0.04 0.01 0.00 0.01 0.00 4 6 0.01 0.03 0.05 0.02 -0.01 -0.02 0.00 0.04 0.00 5 6 -0.03 -0.04 -0.03 -0.03 0.00 0.03 0.00 0.00 0.01 6 6 -0.03 0.00 -0.05 0.07 -0.01 -0.06 -0.03 -0.02 -0.05 7 6 0.05 0.02 -0.04 0.07 -0.02 -0.03 0.02 0.00 0.04 8 6 0.09 -0.02 -0.07 -0.08 0.04 0.05 0.02 0.01 0.02 9 6 0.02 0.06 0.04 -0.03 0.00 0.01 -0.03 -0.12 -0.07 10 6 0.03 0.01 0.03 0.01 -0.03 -0.01 -0.01 0.13 0.06 11 6 0.00 -0.05 -0.03 -0.01 0.02 0.01 0.02 0.00 0.03 12 1 -0.03 0.06 -0.10 -0.56 -0.07 0.47 -0.18 0.02 0.04 13 1 -0.38 0.10 0.27 -0.28 -0.01 0.21 0.06 0.08 0.06 14 1 -0.68 -0.04 0.28 0.35 0.05 -0.21 0.06 0.01 0.19 15 1 0.06 0.17 -0.04 0.26 0.04 -0.10 0.29 -0.09 -0.18 16 1 -0.02 -0.01 -0.08 0.09 0.00 0.12 -0.42 -0.06 -0.45 17 1 0.05 0.04 0.01 0.05 0.03 -0.06 -0.01 -0.14 -0.09 18 1 0.09 -0.11 0.08 -0.09 0.07 -0.01 0.36 -0.39 0.17 19 1 0.06 -0.15 0.02 -0.01 0.07 -0.02 -0.08 0.14 -0.03 25 26 27 A A A Frequencies -- 949.8997 980.5273 989.3884 Red. masses -- 1.5538 1.5750 1.5625 Frc consts -- 0.8260 0.8922 0.9011 IR Inten -- 4.4803 2.6635 47.8470 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.01 -0.01 0.01 -0.02 0.00 0.01 -0.01 2 8 -0.01 -0.02 -0.01 0.04 0.04 0.03 0.04 0.04 0.02 3 8 0.00 0.02 0.00 -0.01 -0.05 0.01 -0.01 -0.05 0.00 4 6 0.01 0.01 -0.01 -0.02 0.00 0.00 -0.03 -0.01 0.01 5 6 -0.03 0.02 -0.02 -0.01 0.01 0.01 0.01 0.00 -0.01 6 6 0.08 0.01 0.10 0.11 0.00 -0.03 -0.03 0.00 0.02 7 6 0.05 -0.03 -0.01 -0.12 0.00 0.07 0.05 0.00 -0.05 8 6 -0.02 -0.03 0.00 0.03 0.00 -0.01 -0.10 -0.01 0.05 9 6 -0.01 -0.03 0.00 0.04 -0.02 -0.03 0.12 -0.01 -0.06 10 6 -0.01 0.05 0.01 -0.02 0.02 0.00 -0.02 0.04 0.02 11 6 -0.11 0.03 -0.10 -0.04 0.01 -0.02 0.01 0.01 0.00 12 1 0.19 -0.03 0.02 -0.31 -0.12 0.39 0.16 0.01 -0.14 13 1 -0.23 -0.15 0.10 0.52 -0.09 -0.39 -0.24 0.01 0.14 14 1 0.06 -0.03 -0.04 -0.05 0.00 0.08 0.39 0.01 -0.15 15 1 0.16 0.02 -0.09 -0.31 -0.15 0.18 -0.63 -0.27 0.35 16 1 -0.15 -0.02 -0.13 -0.03 0.02 -0.11 -0.07 0.02 -0.20 17 1 0.05 0.56 0.33 0.07 0.21 0.04 -0.03 -0.05 0.00 18 1 0.10 -0.12 0.06 0.03 -0.03 0.00 0.11 -0.08 0.01 19 1 0.30 -0.45 0.08 0.11 -0.11 -0.01 -0.07 0.02 0.03 28 29 30 A A A Frequencies -- 1028.5589 1039.6147 1138.6252 Red. masses -- 1.3860 1.3606 1.5366 Frc consts -- 0.8639 0.8664 1.1738 IR Inten -- 34.0533 102.9109 7.8813 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 3 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 4 6 -0.02 -0.01 0.02 0.04 0.02 -0.03 0.01 0.02 0.01 5 6 0.04 0.02 -0.04 0.01 0.00 -0.01 -0.03 0.00 -0.04 6 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.06 0.05 0.04 7 6 0.01 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 0.11 8 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.04 -0.12 -0.02 9 6 0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 -0.06 10 6 0.04 0.02 -0.04 -0.11 -0.06 0.11 0.00 0.00 0.00 11 6 -0.11 -0.05 0.11 -0.04 -0.02 0.04 0.01 0.01 0.02 12 1 0.06 0.01 -0.06 0.03 0.01 -0.03 -0.27 0.59 -0.16 13 1 -0.03 0.01 0.02 -0.02 0.00 0.01 0.11 0.05 0.10 14 1 0.02 0.00 -0.01 -0.01 0.00 -0.01 -0.08 -0.12 -0.23 15 1 -0.04 -0.01 0.02 0.06 0.01 -0.02 -0.33 0.47 -0.25 16 1 -0.16 -0.08 0.14 0.45 0.22 -0.42 0.00 0.00 -0.01 17 1 0.45 0.20 -0.43 0.15 0.07 -0.15 0.00 -0.02 -0.02 18 1 -0.14 -0.08 0.14 0.44 0.23 -0.43 -0.02 0.03 -0.01 19 1 0.44 0.22 -0.43 0.16 0.07 -0.15 -0.06 0.09 -0.01 31 32 33 A A A Frequencies -- 1146.1877 1168.0644 1182.6711 Red. masses -- 1.4810 9.6141 1.0942 Frc consts -- 1.1464 7.7284 0.9017 IR Inten -- 31.9892 180.9288 7.8224 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.03 0.00 0.12 0.32 0.03 -0.01 -0.01 0.00 2 8 0.00 -0.01 -0.01 -0.12 -0.15 -0.13 0.01 0.01 0.01 3 8 -0.01 -0.04 0.01 -0.10 -0.49 0.07 0.00 0.02 0.00 4 6 0.00 0.09 0.04 0.01 -0.04 -0.03 0.00 -0.03 -0.01 5 6 0.06 0.00 0.06 -0.01 0.00 -0.02 0.04 0.00 0.04 6 6 -0.05 -0.04 -0.03 0.01 0.05 0.04 -0.01 0.02 0.00 7 6 0.02 0.01 0.01 0.00 -0.03 0.03 0.00 0.00 0.02 8 6 0.00 -0.02 0.03 0.03 -0.02 0.00 -0.01 -0.02 0.00 9 6 -0.02 -0.04 -0.08 -0.09 0.00 0.03 -0.02 0.00 -0.03 10 6 -0.02 -0.04 -0.04 0.01 0.01 0.02 0.00 0.01 0.00 11 6 -0.03 -0.03 -0.04 0.00 0.01 0.03 -0.01 0.00 -0.01 12 1 0.07 -0.23 0.05 0.02 0.24 -0.15 0.09 -0.17 0.09 13 1 0.14 0.44 0.20 0.02 -0.03 0.00 0.21 0.62 0.26 14 1 0.28 0.01 0.47 -0.31 -0.05 -0.52 -0.28 -0.05 -0.56 15 1 -0.20 0.34 -0.24 0.24 -0.10 -0.03 0.07 -0.20 0.07 16 1 0.07 0.02 0.07 -0.01 -0.01 0.00 -0.03 0.00 -0.03 17 1 0.01 0.08 0.05 0.03 0.00 -0.03 0.01 0.04 0.03 18 1 -0.15 0.16 -0.08 0.09 -0.07 0.02 0.00 -0.01 0.00 19 1 0.11 -0.18 0.02 0.00 0.10 -0.06 0.03 -0.05 0.01 34 35 36 A A A Frequencies -- 1243.9635 1305.8679 1328.8581 Red. masses -- 1.3948 1.3362 1.2509 Frc consts -- 1.2717 1.3425 1.3014 IR Inten -- 0.6715 15.7656 19.1452 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.11 0.06 0.02 0.04 0.04 -0.02 0.08 0.02 5 6 0.08 0.00 0.08 0.03 0.02 0.04 -0.06 0.03 -0.05 6 6 -0.03 -0.01 -0.02 -0.05 0.05 -0.05 0.02 0.03 0.02 7 6 -0.01 -0.02 -0.01 0.02 0.04 0.02 0.02 -0.01 0.03 8 6 0.00 -0.02 -0.01 0.02 0.01 0.05 -0.01 -0.04 -0.01 9 6 -0.01 -0.02 -0.04 0.02 -0.09 0.00 -0.01 -0.01 -0.04 10 6 -0.01 -0.03 -0.03 0.00 -0.01 0.00 -0.02 0.00 -0.02 11 6 -0.02 -0.02 -0.03 -0.01 0.00 -0.01 0.00 0.03 0.02 12 1 -0.30 0.56 -0.27 0.05 -0.17 0.06 0.09 -0.11 0.08 13 1 -0.02 -0.04 -0.02 -0.13 -0.39 -0.15 0.02 -0.01 0.03 14 1 0.02 -0.02 0.02 -0.19 -0.01 -0.40 0.02 -0.03 0.02 15 1 0.25 -0.55 0.21 -0.07 0.14 -0.10 0.06 -0.16 0.04 16 1 0.07 0.02 0.08 -0.19 -0.07 -0.23 0.32 0.12 0.40 17 1 0.01 0.08 0.06 -0.06 -0.26 -0.19 -0.10 -0.41 -0.31 18 1 -0.11 0.11 -0.05 -0.24 0.30 -0.09 0.25 -0.34 0.09 19 1 0.08 -0.13 0.02 0.24 -0.31 0.09 0.25 -0.32 0.11 37 38 39 A A A Frequencies -- 1344.5251 1371.1400 1433.9818 Red. masses -- 1.3759 2.4258 4.2648 Frc consts -- 1.4655 2.6870 5.1669 IR Inten -- 4.7662 26.3452 10.1578 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 -0.06 0.00 0.02 0.19 0.12 0.00 -0.12 -0.05 5 6 -0.05 0.03 -0.04 -0.15 -0.03 -0.17 0.09 0.00 0.09 6 6 0.05 -0.03 0.04 0.04 0.04 0.04 -0.11 0.25 -0.11 7 6 -0.01 -0.04 -0.01 0.02 0.00 0.04 0.11 -0.02 0.19 8 6 -0.02 0.00 -0.05 -0.01 -0.05 -0.02 -0.04 -0.21 -0.04 9 6 -0.02 0.08 0.01 -0.01 -0.03 -0.06 -0.12 0.23 -0.12 10 6 0.04 -0.01 0.04 0.05 -0.06 0.02 0.02 0.00 0.02 11 6 -0.01 0.05 0.02 0.04 -0.07 0.01 0.01 -0.03 -0.01 12 1 -0.05 0.13 -0.04 0.22 -0.33 0.18 0.17 -0.31 0.20 13 1 0.09 0.26 0.11 0.03 0.00 0.04 -0.05 -0.47 -0.03 14 1 0.13 0.02 0.27 0.00 -0.04 -0.03 0.19 -0.15 0.34 15 1 0.08 -0.13 0.09 0.17 -0.35 0.10 0.09 -0.31 0.10 16 1 -0.29 -0.12 -0.36 -0.08 -0.07 -0.12 -0.06 -0.04 -0.10 17 1 -0.10 -0.34 -0.27 0.07 0.15 0.14 0.04 0.07 0.08 18 1 -0.23 0.33 -0.07 -0.26 0.36 -0.07 0.00 0.01 0.00 19 1 0.24 -0.27 0.11 -0.31 0.36 -0.13 -0.01 0.01 -0.01 40 41 42 A A A Frequencies -- 1491.2254 1600.3896 1761.1603 Red. masses -- 9.7049 8.6317 9.9171 Frc consts -- 12.7154 13.0256 18.1231 IR Inten -- 233.3315 50.8459 3.2566 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.09 0.07 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 -0.01 0.01 0.01 0.03 0.02 -0.17 0.01 -0.17 5 6 -0.02 -0.02 -0.07 0.02 0.01 0.03 -0.15 0.63 0.15 6 6 0.00 0.22 0.10 -0.05 0.43 -0.05 0.04 -0.05 0.03 7 6 -0.18 -0.41 -0.25 -0.02 -0.46 0.01 0.00 -0.02 -0.01 8 6 0.26 0.06 0.51 -0.13 0.21 -0.28 0.01 0.00 0.02 9 6 -0.21 0.11 -0.22 0.16 -0.22 0.26 -0.01 -0.01 -0.01 10 6 0.02 -0.02 0.02 -0.04 0.02 -0.03 0.12 -0.05 0.10 11 6 0.01 0.01 0.02 0.02 -0.06 -0.01 0.13 -0.49 -0.11 12 1 0.07 0.28 -0.12 0.13 0.02 0.12 -0.06 0.12 -0.03 13 1 0.06 -0.01 -0.09 0.18 0.20 0.21 0.00 0.00 0.03 14 1 0.07 0.00 -0.07 0.13 0.15 0.28 -0.01 -0.01 0.00 15 1 -0.09 0.15 -0.24 -0.01 0.16 0.07 -0.04 0.02 -0.04 16 1 -0.02 -0.03 -0.03 -0.01 0.04 0.03 0.03 -0.08 -0.01 17 1 -0.01 -0.07 -0.01 0.05 0.00 0.04 0.19 -0.14 0.14 18 1 0.00 0.02 -0.01 0.00 -0.02 -0.02 0.06 0.02 0.07 19 1 -0.01 0.05 -0.01 -0.03 0.00 -0.03 -0.11 -0.15 -0.19 43 44 45 A A A Frequencies -- 1767.6349 2723.0412 2728.1421 Red. masses -- 9.8020 1.0946 1.0950 Frc consts -- 18.0447 4.7818 4.8015 IR Inten -- 3.6738 37.0381 40.8740 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.48 -0.24 0.38 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 -0.10 0.20 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.04 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 7 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.03 0.06 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 10 6 -0.39 0.18 -0.31 0.00 -0.08 -0.04 0.00 -0.01 0.00 11 6 0.05 -0.17 -0.03 -0.01 0.00 -0.01 0.06 0.00 0.06 12 1 -0.04 0.01 -0.03 -0.01 -0.01 -0.01 0.06 0.07 0.08 13 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.02 -0.03 14 1 0.01 0.02 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 15 1 0.07 -0.09 0.03 -0.04 -0.08 -0.13 0.00 0.00 0.00 16 1 -0.09 0.27 0.03 -0.31 0.65 0.02 -0.03 0.07 0.00 17 1 0.07 -0.05 0.05 0.05 -0.04 0.04 -0.50 0.40 -0.33 18 1 -0.11 -0.17 -0.20 0.30 0.32 0.48 0.03 0.04 0.05 19 1 -0.07 -0.02 -0.08 0.03 0.04 0.05 -0.26 -0.40 -0.47 46 47 48 A A A Frequencies -- 2736.1255 2743.3542 2753.0393 Red. masses -- 1.0731 1.0700 1.0734 Frc consts -- 4.7335 4.7445 4.7933 IR Inten -- 96.1608 23.7530 127.2329 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 -0.01 0.02 0.03 0.02 -0.03 -0.03 -0.04 7 6 0.00 0.00 0.00 -0.03 0.03 -0.04 -0.02 0.01 -0.03 8 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 9 6 -0.02 -0.03 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 10 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 12 1 0.05 0.06 0.07 -0.28 -0.30 -0.36 0.41 0.45 0.53 13 1 -0.02 0.02 -0.02 0.39 -0.37 0.61 0.25 -0.25 0.40 14 1 0.01 -0.14 0.00 -0.01 0.10 0.00 -0.01 0.23 -0.01 15 1 0.26 0.49 0.80 0.03 0.05 0.09 -0.01 -0.02 -0.03 16 1 -0.06 0.12 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 17 1 0.01 -0.01 0.01 -0.05 0.04 -0.03 0.07 -0.06 0.05 18 1 0.04 0.04 0.06 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.01 0.01 0.02 -0.02 -0.04 -0.04 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2771.0428 2779.5114 2788.2663 Red. masses -- 1.0745 1.0551 1.0544 Frc consts -- 4.8613 4.8026 4.8297 IR Inten -- 213.3766 220.5115 122.7513 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 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 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 -0.07 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 9 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 0.00 0.01 0.04 -0.02 0.04 -0.02 0.01 -0.02 11 6 0.00 0.00 0.00 -0.01 0.03 0.01 -0.01 0.05 0.01 12 1 -0.05 -0.06 -0.07 0.00 0.00 0.00 -0.03 -0.04 -0.05 13 1 -0.10 0.10 -0.16 0.01 -0.01 0.01 -0.02 0.02 -0.04 14 1 -0.05 0.94 -0.03 0.01 -0.13 0.00 0.00 0.08 0.00 15 1 0.04 0.07 0.11 -0.01 -0.02 -0.04 0.01 0.02 0.03 16 1 -0.04 0.11 0.01 -0.23 0.54 0.04 0.12 -0.28 -0.02 17 1 -0.02 0.02 -0.01 0.22 -0.16 0.16 0.43 -0.30 0.30 18 1 -0.05 -0.07 -0.09 -0.28 -0.35 -0.47 0.14 0.18 0.24 19 1 0.01 0.01 0.01 -0.15 -0.18 -0.24 -0.28 -0.35 -0.47 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 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 -- 1393.155231638.131091927.13714 X 0.99025 -0.11590 0.07726 Y 0.11439 0.99315 0.02379 Z -0.07949 -0.01472 0.99673 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06217 0.05287 0.04494 Rotational constants (GHZ): 1.29543 1.10171 0.93649 1 imaginary frequencies ignored. Zero-point vibrational energy 344636.5 (Joules/Mol) 82.37010 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.81 140.44 211.04 260.77 319.66 (Kelvin) 363.73 426.72 471.74 481.99 577.62 615.02 655.10 706.41 791.46 858.68 868.63 1037.30 1121.25 1184.99 1209.64 1231.75 1319.07 1362.74 1366.69 1410.76 1423.51 1479.86 1495.77 1638.23 1649.11 1680.58 1701.60 1789.78 1878.85 1911.93 1934.47 1972.76 2063.18 2145.54 2302.60 2533.91 2543.23 3917.84 3925.18 3936.67 3947.07 3961.00 3986.91 3999.09 4011.69 Zero-point correction= 0.131265 (Hartree/Particle) Thermal correction to Energy= 0.141519 Thermal correction to Enthalpy= 0.142463 Thermal correction to Gibbs Free Energy= 0.095519 Sum of electronic and zero-point Energies= 0.140801 Sum of electronic and thermal Energies= 0.151054 Sum of electronic and thermal Enthalpies= 0.151999 Sum of electronic and thermal Free Energies= 0.105055 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.805 38.811 98.802 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.865 Vibrational 87.027 32.850 27.671 Vibration 1 0.596 1.976 4.688 Vibration 2 0.603 1.951 3.501 Vibration 3 0.617 1.906 2.715 Vibration 4 0.630 1.865 2.316 Vibration 5 0.648 1.807 1.941 Vibration 6 0.664 1.758 1.711 Vibration 7 0.690 1.680 1.436 Vibration 8 0.711 1.620 1.271 Vibration 9 0.716 1.606 1.236 Vibration 10 0.767 1.467 0.957 Vibration 11 0.789 1.410 0.867 Vibration 12 0.814 1.349 0.780 Vibration 13 0.847 1.270 0.681 Vibration 14 0.905 1.139 0.544 Vibration 15 0.955 1.039 0.455 Vibration 16 0.962 1.024 0.443 Q Log10(Q) Ln(Q) Total Bot 0.115937D-43 -43.935778 -101.165868 Total V=0 0.276600D+17 16.441853 37.858765 Vib (Bot) 0.180398D-57 -57.743769 -132.959942 Vib (Bot) 1 0.387076D+01 0.587796 1.353451 Vib (Bot) 2 0.210344D+01 0.322931 0.743575 Vib (Bot) 3 0.138371D+01 0.141044 0.324766 Vib (Bot) 4 0.110768D+01 0.044415 0.102270 Vib (Bot) 5 0.889495D+00 -0.050856 -0.117101 Vib (Bot) 6 0.770990D+00 -0.112951 -0.260080 Vib (Bot) 7 0.642447D+00 -0.192163 -0.442471 Vib (Bot) 8 0.570617D+00 -0.243655 -0.561036 Vib (Bot) 9 0.556027D+00 -0.254904 -0.586939 Vib (Bot) 10 0.443487D+00 -0.353119 -0.813087 Vib (Bot) 11 0.408424D+00 -0.388889 -0.895451 Vib (Bot) 12 0.375005D+00 -0.425963 -0.980815 Vib (Bot) 13 0.337412D+00 -0.471839 -1.086450 Vib (Bot) 14 0.285256D+00 -0.544766 -1.254369 Vib (Bot) 15 0.251014D+00 -0.600303 -1.382248 Vib (Bot) 16 0.246379D+00 -0.608397 -1.400885 Vib (V=0) 0.430390D+03 2.633862 6.064691 Vib (V=0) 1 0.440292D+01 0.643741 1.482268 Vib (V=0) 2 0.266205D+01 0.425217 0.979097 Vib (V=0) 3 0.197127D+01 0.294747 0.678680 Vib (V=0) 4 0.171530D+01 0.234341 0.539589 Vib (V=0) 5 0.152039D+01 0.181956 0.418969 Vib (V=0) 6 0.141893D+01 0.151960 0.349901 Vib (V=0) 7 0.131409D+01 0.118624 0.273142 Vib (V=0) 8 0.125869D+01 0.099917 0.230068 Vib (V=0) 9 0.124777D+01 0.096136 0.221361 Vib (V=0) 10 0.116834D+01 0.067570 0.155585 Vib (V=0) 11 0.114561D+01 0.059036 0.135936 Vib (V=0) 12 0.112500D+01 0.051154 0.117786 Vib (V=0) 13 0.110320D+01 0.042653 0.098213 Vib (V=0) 14 0.107565D+01 0.031670 0.072923 Vib (V=0) 15 0.105947D+01 0.025089 0.057770 Vib (V=0) 16 0.105741D+01 0.024242 0.055820 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.750718D+06 5.875477 13.528785 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000932 0.000001830 0.000011607 2 8 0.000004477 0.000003076 -0.000012125 3 8 -0.000000526 -0.000000320 0.000000752 4 6 0.000000915 -0.000002535 -0.000001667 5 6 0.000001028 -0.000003650 -0.000003021 6 6 -0.000002502 -0.000011238 -0.000000012 7 6 -0.000000601 0.000010914 -0.000003726 8 6 -0.000007286 0.000001324 0.000007562 9 6 0.000008039 0.000000075 0.000000229 10 6 0.000000370 -0.000000246 0.000001564 11 6 0.000001684 0.000001247 0.000001203 12 1 -0.000002336 -0.000000404 -0.000000298 13 1 0.000000978 0.000000143 0.000000315 14 1 0.000001297 0.000000262 0.000000927 15 1 -0.000006015 -0.000000497 -0.000002884 16 1 0.000000328 0.000000295 0.000000105 17 1 -0.000000513 -0.000000194 -0.000000394 18 1 -0.000000288 -0.000000122 -0.000000193 19 1 0.000000018 0.000000038 0.000000054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012125 RMS 0.000003875 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025663 RMS 0.000003875 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 --- -0.07498 0.00215 0.01082 0.01161 0.01249 Eigenvalues --- 0.01688 0.01837 0.01926 0.01959 0.02071 Eigenvalues --- 0.02530 0.02975 0.04214 0.04429 0.04712 Eigenvalues --- 0.05447 0.07220 0.07904 0.08495 0.08532 Eigenvalues --- 0.08610 0.10138 0.10339 0.10663 0.10776 Eigenvalues --- 0.10853 0.13988 0.14736 0.15126 0.16088 Eigenvalues --- 0.18493 0.22371 0.25906 0.26452 0.26828 Eigenvalues --- 0.26897 0.27044 0.27599 0.27924 0.28068 Eigenvalues --- 0.28527 0.36633 0.37091 0.39171 0.44803 Eigenvalues --- 0.50192 0.53860 0.62495 0.75610 0.76643 Eigenvalues --- 0.81651 Eigenvectors required to have negative eigenvalues: R3 R1 D19 D27 R11 1 -0.76459 0.23254 -0.18915 0.18349 -0.16939 D28 R13 R9 D36 D21 1 0.16461 0.16227 0.15560 -0.15019 -0.14113 Angle between quadratic step and forces= 73.53 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012080 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78078 0.00001 0.00000 0.00001 0.00001 2.78079 R2 2.69534 0.00000 0.00000 0.00000 0.00000 2.69534 R3 3.62410 -0.00001 0.00000 0.00015 0.00015 3.62425 R4 2.80997 0.00000 0.00000 0.00000 0.00000 2.80997 R5 2.81133 0.00000 0.00000 0.00000 0.00000 2.81132 R6 2.53220 0.00000 0.00000 0.00000 0.00000 2.53220 R7 2.79567 0.00000 0.00000 0.00001 0.00001 2.79568 R8 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R9 2.62151 0.00001 0.00000 0.00002 0.00002 2.62153 R10 2.06063 0.00000 0.00000 0.00000 0.00000 2.06064 R11 2.66454 0.00000 0.00000 0.00000 0.00000 2.66454 R12 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R13 2.63214 0.00001 0.00000 0.00000 0.00000 2.63214 R14 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R15 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R16 2.04386 0.00000 0.00000 0.00000 0.00000 2.04385 R17 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R18 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R19 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 A1 2.28108 0.00000 0.00000 0.00000 0.00000 2.28108 A2 2.09590 -0.00003 0.00000 -0.00007 -0.00007 2.09583 A3 2.01007 0.00000 0.00000 0.00000 0.00000 2.01007 A4 2.16630 0.00000 0.00000 0.00000 0.00000 2.16630 A5 2.10674 0.00000 0.00000 0.00000 0.00000 2.10675 A6 2.01143 0.00000 0.00000 0.00000 0.00000 2.01144 A7 2.15277 0.00000 0.00000 0.00000 0.00000 2.15277 A8 2.11887 0.00000 0.00000 -0.00001 -0.00001 2.11887 A9 2.08798 0.00000 0.00000 0.00000 0.00000 2.08798 A10 2.02898 0.00000 0.00000 0.00001 0.00001 2.02899 A11 2.10212 0.00000 0.00000 0.00001 0.00001 2.10212 A12 2.08930 0.00000 0.00000 0.00000 0.00000 2.08930 A13 2.10313 0.00000 0.00000 0.00000 0.00000 2.10313 A14 2.08356 0.00000 0.00000 0.00000 0.00000 2.08356 A15 2.05871 0.00000 0.00000 0.00001 0.00001 2.05872 A16 2.10176 0.00000 0.00000 0.00000 0.00000 2.10176 A17 2.11117 0.00000 0.00000 0.00000 0.00000 2.11117 A18 1.63238 0.00000 0.00000 -0.00002 -0.00002 1.63235 A19 1.67337 -0.00001 0.00000 0.00003 0.00003 1.67340 A20 1.66855 0.00000 0.00000 -0.00014 -0.00014 1.66841 A21 2.08647 0.00000 0.00000 0.00000 0.00000 2.08647 A22 2.04577 0.00000 0.00000 0.00003 0.00003 2.04579 A23 2.11133 0.00000 0.00000 0.00002 0.00002 2.11134 A24 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A25 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A26 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A27 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A28 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A29 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 D1 -1.84469 0.00000 0.00000 -0.00025 -0.00025 -1.84495 D2 0.97726 0.00001 0.00000 0.00024 0.00024 0.97750 D3 -1.12062 0.00001 0.00000 0.00024 0.00024 -1.12037 D4 3.03330 0.00001 0.00000 0.00025 0.00025 3.03355 D5 -0.01288 0.00000 0.00000 -0.00006 -0.00006 -0.01294 D6 -3.13846 0.00000 0.00000 -0.00003 -0.00003 -3.13848 D7 3.11613 0.00000 0.00000 -0.00011 -0.00011 3.11602 D8 -0.00945 0.00000 0.00000 -0.00007 -0.00007 -0.00952 D9 -1.21235 0.00001 0.00000 0.00001 0.00001 -1.21234 D10 0.51192 0.00000 0.00000 0.00003 0.00003 0.51195 D11 -2.92529 0.00000 0.00000 0.00018 0.00018 -2.92510 D12 1.94136 0.00001 0.00000 0.00006 0.00006 1.94142 D13 -2.61756 0.00000 0.00000 0.00008 0.00008 -2.61748 D14 0.22842 0.00000 0.00000 0.00023 0.00023 0.22865 D15 -0.00613 0.00000 0.00000 0.00001 0.00001 -0.00612 D16 3.13336 0.00000 0.00000 0.00000 0.00000 3.13336 D17 3.12222 0.00000 0.00000 -0.00004 -0.00004 3.12218 D18 -0.02148 0.00000 0.00000 -0.00005 -0.00005 -0.02153 D19 -0.47630 0.00000 0.00000 0.00005 0.00005 -0.47625 D20 3.04034 0.00000 0.00000 0.00001 0.00001 3.04035 D21 2.64962 0.00000 0.00000 0.00001 0.00001 2.64963 D22 -0.11692 0.00000 0.00000 -0.00003 -0.00003 -0.11695 D23 -0.00745 0.00000 0.00000 -0.00005 -0.00005 -0.00750 D24 -3.13872 0.00000 0.00000 -0.00003 -0.00003 -3.13875 D25 -3.13207 0.00000 0.00000 -0.00001 -0.00001 -3.13208 D26 0.01984 0.00000 0.00000 0.00001 0.00001 0.01985 D27 0.49155 0.00000 0.00000 0.00001 0.00001 0.49156 D28 -2.77946 0.00000 0.00000 0.00002 0.00002 -2.77944 D29 -3.04100 0.00000 0.00000 0.00005 0.00005 -3.04095 D30 -0.02882 0.00000 0.00000 0.00006 0.00006 -0.02877 D31 0.02237 0.00000 0.00000 -0.00004 -0.00004 0.02233 D32 3.00284 0.00000 0.00000 0.00000 0.00000 3.00284 D33 -2.99126 0.00000 0.00000 -0.00005 -0.00005 -2.99131 D34 -0.01079 0.00000 0.00000 -0.00001 -0.00001 -0.01080 D35 1.16878 0.00000 0.00000 0.00002 0.00002 1.16880 D36 -0.53184 0.00000 0.00000 0.00002 0.00002 -0.53181 D37 2.91671 0.00000 0.00000 -0.00013 -0.00013 2.91657 D38 -1.81077 0.00000 0.00000 -0.00003 -0.00003 -1.81080 D39 2.77180 0.00000 0.00000 -0.00002 -0.00002 2.77177 D40 -0.06285 0.00000 0.00000 -0.00018 -0.00018 -0.06303 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000532 0.001800 YES RMS Displacement 0.000121 0.001200 YES Predicted change in Energy=-3.592349D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4715 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4263 -DE/DX = 0.0 ! ! R3 R(2,9) 1.9178 -DE/DX = 0.0 ! ! R4 R(4,5) 1.487 -DE/DX = 0.0 ! ! R5 R(4,9) 1.4877 -DE/DX = 0.0 ! ! R6 R(4,10) 1.34 -DE/DX = 0.0 ! ! R7 R(5,6) 1.4794 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3414 -DE/DX = 0.0 ! ! R9 R(6,7) 1.3872 -DE/DX = 0.0 ! ! R10 R(6,12) 1.0904 -DE/DX = 0.0 ! ! R11 R(7,8) 1.41 -DE/DX = 0.0 ! ! R12 R(7,13) 1.0904 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3929 -DE/DX = 0.0 ! ! R14 R(8,14) 1.0844 -DE/DX = 0.0 ! ! R15 R(9,15) 1.0917 -DE/DX = 0.0 ! ! R16 R(10,16) 1.0816 -DE/DX = 0.0 ! ! R17 R(10,18) 1.0806 -DE/DX = 0.0 ! ! R18 R(11,17) 1.0796 -DE/DX = 0.0 ! ! R19 R(11,19) 1.08 -DE/DX = 0.0 ! ! A1 A(2,1,3) 130.6962 -DE/DX = 0.0 ! ! A2 A(1,2,9) 120.0862 -DE/DX = 0.0 ! ! A3 A(5,4,9) 115.1686 -DE/DX = 0.0 ! ! A4 A(5,4,10) 124.1199 -DE/DX = 0.0 ! ! A5 A(9,4,10) 120.7076 -DE/DX = 0.0 ! ! A6 A(4,5,6) 115.2465 -DE/DX = 0.0 ! ! A7 A(4,5,11) 123.3445 -DE/DX = 0.0 ! ! A8 A(6,5,11) 121.4024 -DE/DX = 0.0 ! ! A9 A(5,6,7) 119.6326 -DE/DX = 0.0 ! ! A10 A(5,6,12) 116.252 -DE/DX = 0.0 ! ! A11 A(7,6,12) 120.4425 -DE/DX = 0.0 ! ! A12 A(6,7,8) 119.708 -DE/DX = 0.0 ! ! A13 A(6,7,13) 120.5004 -DE/DX = 0.0 ! ! A14 A(8,7,13) 119.3792 -DE/DX = 0.0 ! ! A15 A(7,8,9) 117.9556 -DE/DX = 0.0 ! ! A16 A(7,8,14) 120.4218 -DE/DX = 0.0 ! ! A17 A(9,8,14) 120.9611 -DE/DX = 0.0 ! ! A18 A(2,9,4) 93.5282 -DE/DX = 0.0 ! ! A19 A(2,9,8) 95.8769 -DE/DX = 0.0 ! ! A20 A(2,9,15) 95.601 -DE/DX = 0.0 ! ! A21 A(4,9,8) 119.5459 -DE/DX = 0.0 ! ! A22 A(4,9,15) 117.2139 -DE/DX = 0.0 ! ! A23 A(8,9,15) 120.9701 -DE/DX = 0.0 ! ! A24 A(4,10,16) 123.4151 -DE/DX = 0.0 ! ! A25 A(4,10,18) 123.5076 -DE/DX = 0.0 ! ! A26 A(16,10,18) 113.0772 -DE/DX = 0.0 ! ! A27 A(5,11,17) 123.6917 -DE/DX = 0.0 ! ! A28 A(5,11,19) 123.2969 -DE/DX = 0.0 ! ! A29 A(17,11,19) 113.0091 -DE/DX = 0.0 ! ! D1 D(3,1,2,9) -105.693 -DE/DX = 0.0 ! ! D2 D(1,2,9,4) 55.993 -DE/DX = 0.0 ! ! D3 D(1,2,9,8) -64.2067 -DE/DX = 0.0 ! ! D4 D(1,2,9,15) 173.7956 -DE/DX = 0.0 ! ! D5 D(9,4,5,6) -0.7378 -DE/DX = 0.0 ! ! D6 D(9,4,5,11) -179.8202 -DE/DX = 0.0 ! ! D7 D(10,4,5,6) 178.5411 -DE/DX = 0.0 ! ! D8 D(10,4,5,11) -0.5413 -DE/DX = 0.0 ! ! D9 D(5,4,9,2) -69.4625 -DE/DX = 0.0 ! ! D10 D(5,4,9,8) 29.3307 -DE/DX = 0.0 ! ! D11 D(5,4,9,15) -167.6066 -DE/DX = 0.0 ! ! D12 D(10,4,9,2) 111.2319 -DE/DX = 0.0 ! ! D13 D(10,4,9,8) -149.9749 -DE/DX = 0.0 ! ! D14 D(10,4,9,15) 13.0878 -DE/DX = 0.0 ! ! D15 D(5,4,10,16) -0.351 -DE/DX = 0.0 ! ! D16 D(5,4,10,18) 179.5282 -DE/DX = 0.0 ! ! D17 D(9,4,10,16) 178.8899 -DE/DX = 0.0 ! ! D18 D(9,4,10,18) -1.2309 -DE/DX = 0.0 ! ! D19 D(4,5,6,7) -27.29 -DE/DX = 0.0 ! ! D20 D(4,5,6,12) 174.1989 -DE/DX = 0.0 ! ! D21 D(11,5,6,7) 151.8119 -DE/DX = 0.0 ! ! D22 D(11,5,6,12) -6.6992 -DE/DX = 0.0 ! ! D23 D(4,5,11,17) -0.4269 -DE/DX = 0.0 ! ! D24 D(4,5,11,19) -179.8355 -DE/DX = 0.0 ! ! D25 D(6,5,11,17) -179.4545 -DE/DX = 0.0 ! ! D26 D(6,5,11,19) 1.1369 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 28.1638 -DE/DX = 0.0 ! ! D28 D(5,6,7,13) -159.2513 -DE/DX = 0.0 ! ! D29 D(12,6,7,8) -174.2363 -DE/DX = 0.0 ! ! D30 D(12,6,7,13) -1.6515 -DE/DX = 0.0 ! ! D31 D(6,7,8,9) 1.2819 -DE/DX = 0.0 ! ! D32 D(6,7,8,14) 172.05 -DE/DX = 0.0 ! ! D33 D(13,7,8,9) -171.3865 -DE/DX = 0.0 ! ! D34 D(13,7,8,14) -0.6185 -DE/DX = 0.0 ! ! D35 D(7,8,9,2) 66.9663 -DE/DX = 0.0 ! ! D36 D(7,8,9,4) -30.472 -DE/DX = 0.0 ! ! D37 D(7,8,9,15) 167.115 -DE/DX = 0.0 ! ! D38 D(14,8,9,2) -103.7496 -DE/DX = 0.0 ! ! D39 D(14,8,9,4) 158.8122 -DE/DX = 0.0 ! ! D40 D(14,8,9,15) -3.6008 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-281|Freq|RPM6|ZDO|C8H8O2S1|HNT14|08-Mar-201 8|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|S,-1.6299585699,-0.0204483944,-0.4166254896|O,- 0.756546034,0.8551515368,-1.2140371134|O,-1.9836966728,-1.3909345308,- 0.5926989971|C,1.4118764272,-0.0874786565,-0.4067582473|C,0.7318024944 ,-0.8380302327,0.6819381606|C,-0.2575456137,-0.0615916213,1.4610241109 |C,-0.1149620317,1.3136756258,1.5739566427|C,0.5318831989,2.0355610242 ,0.5499397859|C,0.9836979929,1.3287785576,-0.5619991035|C,2.356707203, -0.6077633451,-1.2018402013|C,0.9942490879,-2.1220676986,0.9677110368| H,-0.8362994656,-0.6194045073,2.1978748838|H,-0.6018577975,1.855800056 ,2.3851634107|H,0.5375487345,3.1199194388,0.5618378041|H,1.2990806821, 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 08 17:45:59 2018.