Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10804. 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 05-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\Xylylene S O2- Product 1 ENDO\hnt14_tsPM6FINAL.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.80951 0.33514 -0.12882 C -0.26188 0.06132 0.65422 C -1.23062 1.09326 1.01134 C -1.00579 2.43592 0.49507 C 0.1449 2.65894 -0.36928 C 1.02052 1.66551 -0.65693 H -2.97184 1.4856 2.2351 H 1.53718 -0.4343 -0.38704 H -0.43587 -0.93972 1.04697 C -2.38445 0.76357 1.68369 C -1.93802 3.42884 0.68678 H 0.28 3.66515 -0.76675 H 1.89022 1.83206 -1.28831 H -2.64759 3.43473 1.50823 O -3.50104 2.58663 -0.27265 S -3.80303 1.16448 -0.17705 O -3.53741 0.09657 -1.08214 H -1.90316 4.36201 0.13631 H -2.59037 -0.25476 1.98336 Add virtual bond connecting atoms O15 and C11 Dist= 3.81D+00. Add virtual bond connecting atoms O15 and H14 Dist= 4.06D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.355 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4468 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4598 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0893 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.456 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3755 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4563 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3754 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3551 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0903 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0875 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0819 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.0813 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0855 calculate D2E/DX2 analytically ! ! R16 R(11,15) 2.0181 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.084 calculate D2E/DX2 analytically ! ! R18 R(14,15) 2.1492 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.457 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4248 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8022 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.4714 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.7257 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.5501 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3565 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0932 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5608 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4516 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.5933 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.2737 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.7738 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.5118 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6189 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.1041 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.2727 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1566 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.9923 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8498 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 122.9977 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 121.3947 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 112.5748 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 123.5358 calculate D2E/DX2 analytically ! ! A23 A(4,11,15) 99.0563 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 121.9307 calculate D2E/DX2 analytically ! ! A25 A(14,11,18) 113.6185 calculate D2E/DX2 analytically ! ! A26 A(15,11,18) 98.2067 calculate D2E/DX2 analytically ! ! A27 A(11,15,16) 122.4575 calculate D2E/DX2 analytically ! ! A28 A(14,15,16) 114.3999 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 130.6354 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.8945 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.2693 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.4186 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.4176 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.1683 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.415 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.8666 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.2833 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0174 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 172.889 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.8254 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -7.2681 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 1.5733 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 173.9943 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -171.2472 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 1.1738 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 160.3272 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) 1.4977 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -27.0571 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 174.1134 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -2.3474 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 178.3968 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -174.789 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 5.9552 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) 25.4004 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,15) -60.6094 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) -166.2527 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) -162.3484 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,15) 111.6419 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) 5.9986 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.4837 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -178.9495 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.2914 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.2754 calculate D2E/DX2 analytically ! ! D35 D(4,11,15,16) 39.8746 calculate D2E/DX2 analytically ! ! D36 D(18,11,15,16) 164.2143 calculate D2E/DX2 analytically ! ! D37 D(11,15,16,17) -100.8818 calculate D2E/DX2 analytically ! ! D38 D(14,15,16,17) -133.8826 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.809512 0.335144 -0.128822 2 6 0 -0.261884 0.061315 0.654219 3 6 0 -1.230621 1.093264 1.011344 4 6 0 -1.005791 2.435923 0.495070 5 6 0 0.144897 2.658940 -0.369279 6 6 0 1.020521 1.665511 -0.656930 7 1 0 -2.971840 1.485603 2.235103 8 1 0 1.537176 -0.434302 -0.387039 9 1 0 -0.435871 -0.939716 1.046966 10 6 0 -2.384455 0.763572 1.683690 11 6 0 -1.938019 3.428843 0.686779 12 1 0 0.279999 3.665152 -0.766755 13 1 0 1.890220 1.832059 -1.288306 14 1 0 -2.647586 3.434733 1.508225 15 8 0 -3.501036 2.586634 -0.272654 16 16 0 -3.803032 1.164479 -0.177049 17 8 0 -3.537413 0.096571 -1.082141 18 1 0 -1.903156 4.362008 0.136309 19 1 0 -2.590371 -0.254765 1.983359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355000 0.000000 3 C 2.457004 1.459763 0.000000 4 C 2.845670 2.493489 1.455960 0.000000 5 C 2.428901 2.821467 2.499902 1.456337 0.000000 6 C 1.446824 2.436620 2.859763 2.454909 1.355124 7 H 4.605466 3.445526 2.164107 2.792163 4.227715 8 H 1.090054 2.136930 3.456824 3.934843 3.392183 9 H 2.135117 1.089305 2.183095 3.467613 3.910673 10 C 3.697320 2.461358 1.375529 2.471900 3.768915 11 C 4.217239 3.761746 2.461846 1.375388 2.458973 12 H 3.431661 3.911578 3.472494 2.180931 1.090276 13 H 2.180158 3.397130 3.946373 3.454267 2.138807 14 H 4.923302 4.219105 2.781575 2.172463 3.453236 15 O 4.865256 4.210515 3.005593 2.615026 3.647930 16 S 4.686756 3.801014 2.834545 3.145293 4.225696 17 O 4.456623 3.707463 3.270683 3.790682 4.542391 18 H 4.862561 4.632274 3.450026 2.154942 2.711195 19 H 4.045801 2.699698 2.147304 3.459147 4.637486 6 7 8 9 10 6 C 0.000000 7 H 4.933069 0.000000 8 H 2.179217 5.558137 0.000000 9 H 3.436793 3.704724 2.490929 0.000000 10 C 4.229167 1.081853 4.593692 2.665256 0.000000 11 C 3.697006 2.691147 5.306030 4.633626 2.880418 12 H 2.135181 4.933157 4.304672 5.000686 4.639306 13 H 1.087543 6.014488 2.464410 4.306615 5.314816 14 H 4.612272 2.105374 6.006138 4.923439 2.689819 15 O 4.630401 2.789474 5.875604 4.855078 2.897860 16 S 4.873190 2.571474 5.578353 4.154952 2.373907 17 O 4.839126 3.640521 5.149412 3.902121 3.069857 18 H 4.055639 3.717624 5.925738 5.575885 3.946489 19 H 4.867969 1.799382 4.763157 2.447010 1.081302 11 12 13 14 15 11 C 0.000000 12 H 2.662369 0.000000 13 H 4.594137 2.495006 0.000000 14 H 1.085492 3.714752 5.566043 0.000000 15 O 2.018130 3.962772 5.537741 2.149227 0.000000 16 S 3.058074 4.824133 5.838979 3.054383 1.457006 17 O 4.097704 5.235157 5.702072 4.317999 2.618589 18 H 1.083988 2.463189 4.777015 1.815535 2.423308 19 H 3.959249 5.582822 5.927421 3.720406 3.740649 16 17 18 19 16 S 0.000000 17 O 1.424841 0.000000 18 H 3.732548 4.727512 0.000000 19 H 2.855199 3.227633 5.019806 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.548973 -1.118301 -0.254426 2 6 0 1.477577 -1.392130 0.528615 3 6 0 0.508840 -0.360181 0.885740 4 6 0 0.733670 0.982478 0.369466 5 6 0 1.884358 1.205495 -0.494883 6 6 0 2.759982 0.212066 -0.782534 7 1 0 -1.232379 0.032158 2.109499 8 1 0 3.276637 -1.887747 -0.512643 9 1 0 1.303590 -2.393161 0.921362 10 6 0 -0.644994 -0.689873 1.558086 11 6 0 -0.198558 1.975398 0.561175 12 1 0 2.019460 2.211707 -0.892359 13 1 0 3.629681 0.378614 -1.413910 14 1 0 -0.908125 1.981288 1.382621 15 8 0 -1.761575 1.133189 -0.398258 16 16 0 -2.063571 -0.288966 -0.302653 17 8 0 -1.797952 -1.356874 -1.207745 18 1 0 -0.163695 2.908563 0.010705 19 1 0 -0.850910 -1.708210 1.857755 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6573766 0.8095057 0.6938193 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 4.816860798273 -2.113282820523 -0.480795289292 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.792215729624 -2.630744446904 0.998937751529 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 0.961568288665 -0.680643281225 1.673806196735 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.386435654306 1.856614478577 0.698189727206 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 3.560920878433 2.278055326568 -0.935193166028 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 5.215610256843 0.400746428115 -1.478774777878 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -2.328858688820 0.060770290211 3.986375559389 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 6.191946337962 -3.567325164196 -0.968754702148 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 2.463427770615 -4.522418856438 1.741122021041 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -1.218862032880 -1.303670663881 2.944356003277 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -0.375219782220 3.732961516512 1.060467234415 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 3.816226837688 4.179520414124 -1.686313950422 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 6.859103214557 0.715476381165 -2.671902504755 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -1.716107084104 3.744092129839 2.612775207370 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O15 Shell 15 SP 6 bf 39 - 42 -3.328894003298 2.141417438300 -0.752598378437 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom S16 Shell 16 SPD 6 bf 43 - 51 -3.899583989871 -0.546065976415 -0.571931111503 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O17 Shell 17 SP 6 bf 52 - 55 -3.397637014421 -2.564119678851 -2.282307116569 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -0.309338093812 5.496387797095 0.020229690046 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 -1.607987060668 -3.228048668183 3.510648343792 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 341.2802109046 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) = -0.527366875554E-02 A.U. after 22 cycles NFock= 21 Conv=0.86D-08 -V/T= 0.9998 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=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=9.79D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.21D-04 Max=5.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.67D-05 Max=7.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.96D-05 Max=2.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.73D-06 Max=1.04D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.32D-06 Max=2.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.60D-07 Max=5.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.41D-07 Max=1.42D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=2.87D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.81D-09 Max=5.09D-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 -- -1.16786 -1.09723 -1.08290 -1.01393 -0.98745 Alpha occ. eigenvalues -- -0.90102 -0.84514 -0.77198 -0.74960 -0.71332 Alpha occ. eigenvalues -- -0.63166 -0.60931 -0.58933 -0.56739 -0.54500 Alpha occ. eigenvalues -- -0.53514 -0.52528 -0.51708 -0.51006 -0.49506 Alpha occ. eigenvalues -- -0.47791 -0.45378 -0.44321 -0.43237 -0.42645 Alpha occ. eigenvalues -- -0.39751 -0.37503 -0.34240 -0.30855 Alpha virt. eigenvalues -- -0.03163 -0.01254 0.02045 0.03247 0.04573 Alpha virt. eigenvalues -- 0.09435 0.10284 0.14354 0.14529 0.16205 Alpha virt. eigenvalues -- 0.17173 0.18338 0.18794 0.19491 0.20784 Alpha virt. eigenvalues -- 0.20921 0.21189 0.21543 0.21627 0.22484 Alpha virt. eigenvalues -- 0.22725 0.22878 0.23586 0.27999 0.28970 Alpha virt. eigenvalues -- 0.29540 0.30129 0.33151 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16786 -1.09723 -1.08290 -1.01393 -0.98745 1 1 C 1S 0.01572 0.25520 -0.20517 0.37652 -0.14801 2 1PX -0.00875 -0.07219 0.04983 -0.01881 0.08421 3 1PY 0.00472 0.06430 -0.04682 0.06473 0.08410 4 1PZ 0.00348 0.02891 -0.01946 -0.00539 -0.07953 5 2 C 1S 0.03308 0.27842 -0.20076 0.15590 -0.36478 6 1PX -0.01369 0.00080 -0.01761 0.15130 0.04523 7 1PY 0.01410 0.09830 -0.06022 -0.00027 -0.01916 8 1PZ 0.00068 -0.02890 0.02858 -0.09660 -0.02285 9 3 C 1S 0.08958 0.36089 -0.17588 -0.26415 -0.32022 10 1PX -0.03193 0.02879 -0.05217 0.15010 0.03623 11 1PY 0.00693 0.03943 0.00443 -0.08199 0.18382 12 1PZ -0.00908 -0.04133 0.03200 -0.05979 -0.05956 13 4 C 1S 0.06515 0.36836 -0.15856 -0.28499 0.27878 14 1PX -0.02316 0.00433 -0.05339 0.16772 0.03481 15 1PY -0.01724 -0.05435 0.04342 -0.04379 0.19417 16 1PZ 0.00392 -0.00546 0.01558 -0.08400 -0.09103 17 5 C 1S 0.02206 0.28551 -0.19158 0.13715 0.38556 18 1PX -0.00984 -0.03002 -0.00316 0.13563 -0.02661 19 1PY -0.00747 -0.08390 0.06515 -0.10462 0.01052 20 1PZ 0.00636 0.04437 -0.01959 -0.05745 0.01555 21 6 C 1S 0.01370 0.25271 -0.19973 0.36247 0.18631 22 1PX -0.00786 -0.08507 0.05764 -0.03577 -0.05412 23 1PY -0.00054 -0.00562 0.00905 -0.05179 0.13187 24 1PZ 0.00460 0.05797 -0.04146 0.03950 -0.00248 25 7 H 1S 0.04169 0.07305 -0.00187 -0.13614 -0.09879 26 8 H 1S 0.00324 0.07281 -0.06222 0.14409 -0.06016 27 9 H 1S 0.01176 0.08421 -0.06177 0.04061 -0.16721 28 10 C 1S 0.08924 0.17643 -0.04978 -0.29784 -0.31338 29 1PX -0.00172 0.07590 -0.04540 -0.06738 -0.09883 30 1PY 0.01613 0.04073 0.00756 -0.05784 0.02185 31 1PZ -0.04214 -0.04740 0.01919 0.04032 0.04404 32 11 C 1S 0.04306 0.20795 -0.02531 -0.35047 0.30609 33 1PX -0.00127 0.04787 -0.05071 -0.04962 0.08608 34 1PY -0.03018 -0.08306 0.01104 0.08279 -0.02292 35 1PZ -0.00275 -0.01202 0.00038 -0.01387 -0.04132 36 12 H 1S 0.00626 0.08959 -0.05790 0.03145 0.17889 37 13 H 1S 0.00268 0.07138 -0.05985 0.13707 0.07505 38 14 H 1S 0.02507 0.08572 0.00845 -0.15553 0.09378 39 15 O 1S 0.38446 0.25825 0.57460 0.15107 0.03095 40 1PX -0.02265 0.01254 -0.04352 -0.06563 0.02769 41 1PY -0.22980 -0.05907 -0.17510 -0.06798 0.01963 42 1PZ -0.00326 0.03732 0.02817 -0.03668 0.00526 43 16 S 1S 0.62331 -0.03997 0.07320 0.04104 -0.00864 44 1PX 0.12407 0.02554 0.01119 -0.03379 -0.01524 45 1PY 0.00645 0.21717 0.38929 0.08397 -0.00071 46 1PZ -0.18592 0.11535 0.09749 -0.04651 -0.04461 47 1D 0 -0.02157 -0.01543 -0.03517 -0.01160 -0.00033 48 1D+1 -0.01241 0.00931 0.00772 -0.00407 -0.00430 49 1D-1 0.05673 -0.03400 -0.04408 -0.00535 0.00756 50 1D+2 -0.07928 0.00173 -0.02796 -0.01967 -0.00397 51 1D-2 0.00252 0.01885 0.03221 0.00475 0.00161 52 17 O 1S 0.49057 -0.33106 -0.42812 -0.03049 0.05728 53 1PX -0.03395 0.03153 0.03024 -0.00779 -0.00836 54 1PY 0.22230 -0.07890 -0.07264 0.00900 0.01268 55 1PZ 0.15969 -0.07216 -0.09175 -0.01331 -0.00123 56 18 H 1S 0.01039 0.07014 -0.00884 -0.12349 0.14496 57 19 H 1S 0.03123 0.05418 -0.02332 -0.10077 -0.14211 6 7 8 9 10 O O O O O Eigenvalues -- -0.90102 -0.84514 -0.77198 -0.74960 -0.71332 1 1 C 1S 0.31112 0.26427 0.11439 0.13193 0.20247 2 1PX -0.07456 0.16556 0.13504 -0.00312 0.05461 3 1PY -0.14413 0.06337 0.14285 -0.11407 -0.13078 4 1PZ 0.09221 -0.12944 -0.12898 0.03351 0.00390 5 2 C 1S 0.27657 -0.20220 -0.30113 -0.01849 -0.13293 6 1PX 0.16725 0.11371 0.02470 0.14494 0.19517 7 1PY -0.04953 -0.06775 0.18263 -0.07596 -0.05685 8 1PZ -0.09206 -0.06122 -0.06565 -0.08095 -0.10854 9 3 C 1S -0.14498 -0.17329 0.18770 -0.17035 -0.13985 10 1PX 0.14197 -0.22432 0.00051 -0.04919 -0.10224 11 1PY 0.02155 -0.01433 0.31313 0.06529 0.13551 12 1PZ -0.08234 0.13325 -0.07987 -0.01673 0.05041 13 4 C 1S 0.09364 -0.21054 0.22793 0.11836 0.17233 14 1PX -0.14371 -0.17365 -0.09073 0.06871 0.11971 15 1PY 0.13913 0.13036 -0.25197 0.09581 0.04278 16 1PZ 0.04498 0.06891 0.14178 -0.06661 -0.09667 17 5 C 1S -0.30324 -0.16363 -0.28327 0.08210 0.10795 18 1PX -0.13312 0.15280 -0.05510 -0.13278 -0.19909 19 1PY 0.06097 -0.04034 -0.16969 0.08202 0.08441 20 1PZ 0.06798 -0.09491 0.08992 0.06754 0.11074 21 6 C 1S -0.25013 0.31303 0.09899 -0.15823 -0.19887 22 1PX 0.04371 0.12302 0.07180 -0.04503 -0.06927 23 1PY -0.20751 -0.14131 -0.22897 -0.04527 -0.10243 24 1PZ 0.03120 -0.04192 0.02108 0.04344 0.07787 25 7 H 1S -0.13176 0.21341 -0.06921 0.10292 0.18614 26 8 H 1S 0.15597 0.17480 0.06379 0.10165 0.17142 27 9 H 1S 0.11528 -0.07562 -0.25283 0.00207 -0.07090 28 10 C 1S -0.32577 0.32947 -0.16284 0.09248 0.24476 29 1PX -0.03246 -0.09050 0.06042 -0.15911 -0.11862 30 1PY 0.00111 0.01880 0.14620 0.00233 0.00057 31 1PZ 0.01273 0.05895 -0.07665 0.02742 0.13524 32 11 C 1S 0.37400 0.26350 -0.14967 -0.08009 -0.21700 33 1PX 0.01110 -0.09604 0.04404 0.14434 0.11138 34 1PY 0.00418 0.05661 -0.17818 -0.04732 -0.12089 35 1PZ -0.00171 0.05379 0.04673 -0.01496 -0.08354 36 12 H 1S -0.12681 -0.06206 -0.24733 0.05800 0.05734 37 13 H 1S -0.12030 0.19901 0.05151 -0.11225 -0.16192 38 14 H 1S 0.16105 0.18980 -0.07384 -0.09742 -0.17557 39 15 O 1S 0.05817 -0.04262 -0.06941 -0.43357 0.26518 40 1PX 0.04624 0.05446 -0.01321 -0.08155 0.01097 41 1PY 0.04764 0.04025 -0.05857 -0.26934 0.13564 42 1PZ 0.01698 0.06241 -0.01162 0.00883 -0.03981 43 16 S 1S -0.04393 0.02517 0.02858 0.43518 -0.28422 44 1PX -0.01275 0.03087 0.00450 -0.01908 0.02024 45 1PY -0.00100 -0.03877 0.01740 0.00644 0.00019 46 1PZ -0.04814 0.07455 -0.01572 0.08488 -0.00137 47 1D 0 -0.00026 0.00738 -0.00229 0.00004 0.00093 48 1D+1 -0.00464 0.00515 -0.00037 0.00476 0.00100 49 1D-1 0.00894 0.00400 -0.00128 -0.01374 -0.00238 50 1D+2 -0.00211 0.01078 0.00047 0.00603 -0.00603 51 1D-2 0.00219 -0.00081 0.00234 0.00051 -0.00138 52 17 O 1S 0.06845 -0.01059 -0.03618 -0.41695 0.28547 53 1PX -0.00554 0.00861 -0.00131 -0.03584 0.03610 54 1PY 0.00417 -0.00869 0.01738 0.14382 -0.13753 55 1PZ -0.01047 0.02070 0.00095 0.14465 -0.10824 56 18 H 1S 0.17314 0.13106 -0.17566 -0.05831 -0.13848 57 19 H 1S -0.14486 0.16137 -0.17633 0.06652 0.15304 11 12 13 14 15 O O O O O Eigenvalues -- -0.63166 -0.60931 -0.58933 -0.56739 -0.54500 1 1 C 1S 0.03397 -0.02641 0.18340 -0.02140 -0.02713 2 1PX 0.26218 -0.10995 0.11135 -0.04204 0.11942 3 1PY -0.21384 -0.25077 -0.13246 0.01201 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0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D-2 0.07577 52 17 O 1S 0.00000 1.87451 53 1PX 0.00000 0.00000 1.64204 54 1PY 0.00000 0.00000 0.00000 1.47983 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.61606 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 0.85396 57 19 H 1S 0.00000 0.82754 Gross orbital populations: 1 1 1 C 1S 1.10804 2 1PX 0.99713 3 1PY 1.00614 4 1PZ 0.94518 5 2 C 1S 1.11253 6 1PX 1.01272 7 1PY 1.06858 8 1PZ 1.05246 9 3 C 1S 1.08861 10 1PX 0.90018 11 1PY 0.92997 12 1PZ 0.88265 13 4 C 1S 1.08677 14 1PX 1.01301 15 1PY 0.99371 16 1PZ 1.07463 17 5 C 1S 1.10828 18 1PX 0.96002 19 1PY 1.04499 20 1PZ 0.95776 21 6 C 1S 1.10545 22 1PX 1.06286 23 1PY 0.98788 24 1PZ 1.05967 25 7 H 1S 0.82904 26 8 H 1S 0.85855 27 9 H 1S 0.83896 28 10 C 1S 1.12731 29 1PX 1.09686 30 1PY 1.16799 31 1PZ 1.14588 32 11 C 1S 1.13794 33 1PX 0.92110 34 1PY 1.02164 35 1PZ 0.99221 36 12 H 1S 0.85844 37 13 H 1S 0.84674 38 14 H 1S 0.85262 39 15 O 1S 1.88484 40 1PX 1.61640 41 1PY 1.42515 42 1PZ 1.70947 43 16 S 1S 1.87797 44 1PX 0.83557 45 1PY 0.77521 46 1PZ 0.85147 47 1D 0 0.06917 48 1D+1 0.01757 49 1D-1 0.13508 50 1D+2 0.17789 51 1D-2 0.07577 52 17 O 1S 1.87451 53 1PX 1.64204 54 1PY 1.47983 55 1PZ 1.61606 56 18 H 1S 0.85396 57 19 H 1S 0.82754 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.056483 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.246285 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.801415 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.168123 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.071037 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.215856 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.829039 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858548 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.838964 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.538040 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.072893 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858442 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846742 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852623 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.635872 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.815702 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.612438 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853958 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.827541 Mulliken charges: 1 1 C -0.056483 2 C -0.246285 3 C 0.198585 4 C -0.168123 5 C -0.071037 6 C -0.215856 7 H 0.170961 8 H 0.141452 9 H 0.161036 10 C -0.538040 11 C -0.072893 12 H 0.141558 13 H 0.153258 14 H 0.147377 15 O -0.635872 16 S 1.184298 17 O -0.612438 18 H 0.146042 19 H 0.172459 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084969 2 C -0.085249 3 C 0.198585 4 C -0.168123 5 C 0.070521 6 C -0.062598 10 C -0.194620 11 C 0.220526 15 O -0.635872 16 S 1.184298 17 O -0.612438 APT charges: 1 1 C -0.056483 2 C -0.246285 3 C 0.198585 4 C -0.168123 5 C -0.071037 6 C -0.215856 7 H 0.170961 8 H 0.141452 9 H 0.161036 10 C -0.538040 11 C -0.072893 12 H 0.141558 13 H 0.153258 14 H 0.147377 15 O -0.635872 16 S 1.184298 17 O -0.612438 18 H 0.146042 19 H 0.172459 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.084969 2 C -0.085249 3 C 0.198585 4 C -0.168123 5 C 0.070521 6 C -0.062598 10 C -0.194620 11 C 0.220526 15 O -0.635872 16 S 1.184298 17 O -0.612438 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1066 Y= 1.5076 Z= 2.3457 Tot= 2.7904 N-N= 3.412802109046D+02 E-N=-6.111477735460D+02 KE=-3.439730731580D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.167859 -0.907476 2 O -1.097234 -1.052574 3 O -1.082903 -0.924456 4 O -1.013930 -1.014243 5 O -0.987452 -1.004174 6 O -0.901019 -0.909935 7 O -0.845140 -0.861756 8 O -0.771978 -0.777526 9 O -0.749598 -0.655634 10 O -0.713319 -0.687618 11 O -0.631662 -0.622911 12 O -0.609310 -0.580616 13 O -0.589332 -0.606225 14 O -0.567388 -0.458294 15 O -0.544997 -0.407771 16 O -0.535140 -0.433079 17 O -0.525278 -0.525998 18 O -0.517081 -0.449689 19 O -0.510056 -0.510871 20 O -0.495055 -0.485005 21 O -0.477906 -0.440064 22 O -0.453780 -0.434391 23 O -0.443209 -0.344899 24 O -0.432369 -0.421320 25 O -0.426453 -0.299345 26 O -0.397514 -0.381153 27 O -0.375029 -0.370581 28 O -0.342399 -0.290629 29 O -0.308551 -0.340423 30 V -0.031629 -0.295080 31 V -0.012541 -0.164939 32 V 0.020453 -0.129771 33 V 0.032473 -0.274406 34 V 0.045729 -0.207062 35 V 0.094354 -0.201687 36 V 0.102842 -0.071018 37 V 0.143539 -0.215894 38 V 0.145294 -0.210087 39 V 0.162050 -0.228106 40 V 0.171726 -0.198207 41 V 0.183385 -0.222645 42 V 0.187943 -0.203409 43 V 0.194906 -0.212794 44 V 0.207841 -0.225729 45 V 0.209211 -0.233970 46 V 0.211893 -0.259080 47 V 0.215427 -0.240733 48 V 0.216270 -0.243428 49 V 0.224838 -0.220719 50 V 0.227249 -0.216269 51 V 0.228784 -0.234214 52 V 0.235858 -0.245203 53 V 0.279987 -0.063554 54 V 0.289698 -0.120856 55 V 0.295396 -0.097780 56 V 0.301292 -0.102580 57 V 0.331506 -0.038752 Total kinetic energy from orbitals=-3.439730731580D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 100.854 -4.510 123.089 -18.002 1.959 53.677 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000076 -0.000025819 0.000009388 2 6 0.000001075 0.000004195 0.000001480 3 6 0.000001920 -0.000018281 -0.000019510 4 6 -0.000020880 0.000016276 -0.000005146 5 6 0.000007495 -0.000024747 0.000007568 6 6 0.000001978 0.000030768 -0.000012627 7 1 -0.000011431 0.000000939 0.000015171 8 1 -0.000002437 0.000004491 -0.000007520 9 1 -0.000001301 -0.000001126 0.000005780 10 6 -0.002959756 0.000832698 -0.003911381 11 6 -0.001008117 -0.000505644 -0.000598071 12 1 -0.000005991 0.000006713 -0.000009382 13 1 0.000003264 -0.000003943 0.000008228 14 1 -0.000001107 -0.000014355 -0.000000065 15 8 0.001010110 0.000537050 0.000623625 16 16 0.003036380 -0.000866999 0.003863065 17 8 -0.000029105 0.000038312 0.000033010 18 1 -0.000007853 -0.000019859 -0.000010713 19 1 -0.000014169 0.000009331 0.000007101 ------------------------------------------------------------------- Cartesian Forces: Max 0.003911381 RMS 0.000964125 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011396991 RMS 0.002484658 Search for a saddle point. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07152 0.00679 0.00832 0.00896 0.01108 Eigenvalues --- 0.01619 0.01672 0.01988 0.02271 0.02313 Eigenvalues --- 0.02532 0.02738 0.02936 0.03057 0.03311 Eigenvalues --- 0.03668 0.06443 0.07623 0.07980 0.08603 Eigenvalues --- 0.09582 0.10297 0.10831 0.10943 0.11156 Eigenvalues --- 0.11285 0.13894 0.14834 0.15008 0.16495 Eigenvalues --- 0.19557 0.22067 0.24647 0.26261 0.26386 Eigenvalues --- 0.26783 0.27183 0.27476 0.27980 0.28060 Eigenvalues --- 0.30138 0.40591 0.41538 0.43348 0.46358 Eigenvalues --- 0.49007 0.58267 0.63797 0.66523 0.70531 Eigenvalues --- 0.83033 Eigenvectors required to have negative eigenvalues: R16 D19 D25 D28 D17 1 -0.66840 -0.29286 0.28335 0.24337 -0.22671 R19 R18 R7 A29 R9 1 0.19698 -0.16649 0.16015 -0.13884 0.13244 RFO step: Lambda0=1.167796960D-03 Lambda=-1.50695066D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03039592 RMS(Int)= 0.00050425 Iteration 2 RMS(Cart)= 0.00077354 RMS(Int)= 0.00017093 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00017093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56058 0.00030 0.00000 -0.00176 -0.00176 2.55882 R2 2.73410 0.00055 0.00000 0.00329 0.00329 2.73739 R3 2.05990 0.00000 0.00000 0.00012 0.00012 2.06003 R4 2.75855 -0.00021 0.00000 0.00137 0.00137 2.75992 R5 2.05849 0.00000 0.00000 0.00058 0.00058 2.05907 R6 2.75137 -0.00220 0.00000 0.00770 0.00770 2.75907 R7 2.59937 0.00040 0.00000 -0.00141 -0.00141 2.59797 R8 2.75208 -0.00029 0.00000 0.00650 0.00650 2.75858 R9 2.59911 -0.00209 0.00000 -0.01332 -0.01332 2.58578 R10 2.56081 0.00023 0.00000 -0.00294 -0.00294 2.55787 R11 2.06032 0.00001 0.00000 0.00019 0.00019 2.06052 R12 2.05516 0.00000 0.00000 0.00055 0.00055 2.05571 R13 2.04441 0.00001 0.00000 0.00376 0.00376 2.04816 R14 2.04336 0.00000 0.00000 0.00272 0.00272 2.04608 R15 2.05128 -0.00010 0.00000 -0.00225 -0.00211 2.04917 R16 3.81371 -0.00427 0.00000 0.15296 0.15295 3.96666 R17 2.04844 -0.00001 0.00000 -0.00162 -0.00162 2.04682 R18 4.06145 -0.00077 0.00000 0.01795 0.01790 4.07935 R19 2.75334 0.00044 0.00000 -0.00961 -0.00961 2.74373 R20 2.69256 -0.00006 0.00000 0.00253 0.00253 2.69509 A1 2.10840 0.00005 0.00000 0.00012 0.00012 2.10851 A2 2.12008 -0.00002 0.00000 0.00090 0.00091 2.12098 A3 2.05470 -0.00004 0.00000 -0.00102 -0.00102 2.05368 A4 2.12145 -0.00066 0.00000 0.00095 0.00094 2.12239 A5 2.11807 0.00033 0.00000 0.00000 0.00001 2.11808 A6 2.04366 0.00032 0.00000 -0.00095 -0.00095 2.04271 A7 2.05182 0.00046 0.00000 0.00035 0.00035 2.05217 A8 2.10228 0.00225 0.00000 -0.00049 -0.00049 2.10179 A9 2.12220 -0.00290 0.00000 -0.00002 -0.00002 2.12219 A10 2.06427 0.00091 0.00000 -0.00354 -0.00355 2.06072 A11 2.10790 -0.00559 0.00000 0.00517 0.00517 2.11307 A12 2.10333 0.00452 0.00000 -0.00092 -0.00093 2.10240 A13 2.12265 -0.00083 0.00000 0.00119 0.00119 2.12384 A14 2.04385 0.00041 0.00000 -0.00250 -0.00250 2.04135 A15 2.11661 0.00041 0.00000 0.00133 0.00133 2.11794 A16 2.09713 0.00001 0.00000 0.00107 0.00107 2.09819 A17 2.05935 -0.00001 0.00000 -0.00173 -0.00173 2.05762 A18 2.12668 0.00000 0.00000 0.00066 0.00066 2.12734 A19 2.14671 0.00000 0.00000 -0.00396 -0.00403 2.14268 A20 2.11874 0.00002 0.00000 -0.00126 -0.00133 2.11740 A21 1.96480 -0.00002 0.00000 -0.00171 -0.00179 1.96301 A22 2.15611 0.00118 0.00000 0.00993 0.00905 2.16516 A23 1.72886 -0.01140 0.00000 -0.02626 -0.02615 1.70271 A24 2.12809 0.00081 0.00000 0.00475 0.00439 2.13248 A25 1.98302 -0.00152 0.00000 -0.00385 -0.00448 1.97854 A26 1.71403 0.00834 0.00000 0.02985 0.02993 1.74396 A27 2.13729 -0.00815 0.00000 -0.01636 -0.01686 2.12043 A28 1.99665 -0.00590 0.00000 -0.00709 -0.00642 1.99023 A29 2.28002 0.00002 0.00000 -0.00398 -0.00398 2.27603 D1 -0.01561 -0.00054 0.00000 0.00077 0.00077 -0.01484 D2 3.12884 -0.00105 0.00000 -0.00057 -0.00057 3.12827 D3 3.13145 0.00011 0.00000 0.00082 0.00082 3.13227 D4 -0.00729 -0.00040 0.00000 -0.00052 -0.00052 -0.00781 D5 0.00294 0.00042 0.00000 -0.00047 -0.00047 0.00246 D6 -3.13138 0.00052 0.00000 -0.00034 -0.00035 -3.13173 D7 3.13926 -0.00020 0.00000 -0.00052 -0.00052 3.13875 D8 0.00494 -0.00011 0.00000 -0.00039 -0.00039 0.00455 D9 -0.00030 -0.00032 0.00000 0.00133 0.00134 0.00103 D10 3.01748 -0.00219 0.00000 -0.00005 -0.00005 3.01744 D11 3.13855 0.00017 0.00000 0.00262 0.00262 3.14117 D12 -0.12685 -0.00169 0.00000 0.00123 0.00124 -0.12561 D13 0.02746 0.00128 0.00000 -0.00372 -0.00372 0.02374 D14 3.03677 0.00026 0.00000 0.00228 0.00229 3.03906 D15 -2.98883 0.00277 0.00000 -0.00229 -0.00228 -2.99111 D16 0.02049 0.00176 0.00000 0.00372 0.00373 0.02421 D17 2.79824 0.00084 0.00000 -0.00329 -0.00328 2.79495 D18 0.02614 0.00084 0.00000 0.02038 0.02037 0.04651 D19 -0.47224 -0.00084 0.00000 -0.00471 -0.00470 -0.47694 D20 3.03885 -0.00084 0.00000 0.01896 0.01895 3.05780 D21 -0.04097 -0.00142 0.00000 0.00416 0.00416 -0.03681 D22 3.11361 -0.00092 0.00000 0.00247 0.00246 3.11607 D23 -3.05064 0.00039 0.00000 -0.00231 -0.00230 -3.05294 D24 0.10394 0.00089 0.00000 -0.00400 -0.00399 0.09995 D25 0.44332 0.00139 0.00000 -0.06272 -0.06274 0.38058 D26 -1.05783 0.00683 0.00000 0.02519 0.02517 -1.03266 D27 -2.90166 0.00421 0.00000 0.00513 0.00517 -2.89649 D28 -2.83351 0.00006 0.00000 -0.05676 -0.05678 -2.89029 D29 1.94852 0.00549 0.00000 0.03115 0.03114 1.97966 D30 0.10469 0.00287 0.00000 0.01109 0.01113 0.11583 D31 0.02589 0.00056 0.00000 -0.00200 -0.00200 0.02390 D32 -3.12326 0.00046 0.00000 -0.00214 -0.00214 -3.12540 D33 -3.12923 0.00004 0.00000 -0.00026 -0.00026 -3.12948 D34 0.00481 -0.00006 0.00000 -0.00040 -0.00040 0.00441 D35 0.69594 -0.00007 0.00000 -0.00118 -0.00069 0.69526 D36 2.86608 -0.00001 0.00000 0.00507 0.00483 2.87091 D37 -1.76072 -0.00068 0.00000 -0.01890 -0.01919 -1.77991 D38 -2.33669 0.00064 0.00000 -0.00818 -0.00789 -2.34458 Item Value Threshold Converged? Maximum Force 0.011397 0.000450 NO RMS Force 0.002485 0.000300 NO Maximum Displacement 0.107249 0.001800 NO RMS Displacement 0.030887 0.001200 NO Predicted change in Energy=-1.756312D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.799720 0.335736 -0.139541 2 6 0 -0.276268 0.064712 0.636537 3 6 0 -1.236990 1.102164 1.002235 4 6 0 -0.998762 2.451839 0.498915 5 6 0 0.162301 2.670227 -0.358516 6 6 0 1.026790 1.671140 -0.652839 7 1 0 -2.974480 1.500176 2.227120 8 1 0 1.520636 -0.437810 -0.404621 9 1 0 -0.462354 -0.939123 1.017250 10 6 0 -2.395175 0.775378 1.666953 11 6 0 -1.912631 3.450856 0.696795 12 1 0 0.309250 3.679507 -0.744114 13 1 0 1.901131 1.833703 -1.279323 14 1 0 -2.662589 3.441404 1.479958 15 8 0 -3.533233 2.539523 -0.277473 16 16 0 -3.796553 1.117953 -0.143794 17 8 0 -3.527345 0.039817 -1.037739 18 1 0 -1.870719 4.386955 0.153533 19 1 0 -2.601472 -0.243183 1.970760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354069 0.000000 3 C 2.457489 1.460489 0.000000 4 C 2.849571 2.497861 1.460036 0.000000 5 C 2.429836 2.823329 2.503694 1.459778 0.000000 6 C 1.448565 2.437430 2.861417 2.457416 1.353567 7 H 4.604518 3.445411 2.162782 2.792099 4.230122 8 H 1.090120 2.136681 3.457639 3.938758 3.392211 9 H 2.134540 1.089612 2.183378 3.472035 3.912843 10 C 3.696493 2.461010 1.374784 2.474834 3.772753 11 C 4.214295 3.761288 2.462954 1.368338 2.455282 12 H 3.433201 3.913537 3.476103 2.182473 1.090378 13 H 2.180851 3.397192 3.948222 3.457398 2.138033 14 H 4.924991 4.219945 2.780755 2.170255 3.457558 15 O 4.863145 4.191410 2.996061 2.652170 3.698733 16 S 4.662361 3.756414 2.804461 3.165433 4.257722 17 O 4.429200 3.656955 3.245890 3.817444 4.581909 18 H 4.861019 4.632208 3.451342 2.150412 2.709708 19 H 4.044333 2.698430 2.147047 3.463834 4.642406 6 7 8 9 10 6 C 0.000000 7 H 4.932906 0.000000 8 H 2.180176 5.557690 0.000000 9 H 3.438055 3.704692 2.491041 0.000000 10 C 4.230092 1.083842 4.593128 2.664099 0.000000 11 C 3.691761 2.697142 5.303034 4.634427 2.886562 12 H 2.134650 4.935646 4.305231 5.002951 4.643396 13 H 1.087832 6.014812 2.463666 4.306840 5.315904 14 H 4.614562 2.103306 6.008271 4.923836 2.685922 15 O 4.657123 2.768652 5.867049 4.817424 2.861498 16 S 4.881576 2.538333 5.546254 4.086131 2.315173 17 O 4.852783 3.619062 5.109900 3.817783 3.022948 18 H 4.052338 3.721767 5.923781 5.576433 3.950821 19 H 4.869517 1.801154 4.761522 2.443223 1.082739 11 12 13 14 15 11 C 0.000000 12 H 2.658055 0.000000 13 H 4.589663 2.495501 0.000000 14 H 1.084376 3.719546 5.570088 0.000000 15 O 2.099066 4.035095 5.570834 2.158698 0.000000 16 S 3.114192 4.876429 5.853659 3.053011 1.451919 17 O 4.153444 5.296509 5.722301 4.319421 2.612770 18 H 1.083130 2.461405 4.774832 1.811223 2.522444 19 H 3.967797 5.588411 5.928737 3.717635 3.696780 16 17 18 19 16 S 0.000000 17 O 1.426179 0.000000 18 H 3.805735 4.802202 0.000000 19 H 2.784287 3.160443 5.027374 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.514154 -1.171000 -0.227720 2 6 0 1.425226 -1.401306 0.543446 3 6 0 0.486377 -0.334460 0.880238 4 6 0 0.761178 0.999151 0.353292 5 6 0 1.934613 1.173248 -0.497410 6 6 0 2.777549 0.148416 -0.764471 7 1 0 -1.251805 0.128360 2.081133 8 1 0 3.218694 -1.966425 -0.471207 9 1 0 1.211884 -2.392859 0.941646 10 6 0 -0.685076 -0.620718 1.540380 11 6 0 -0.130276 2.023209 0.523477 12 1 0 2.109002 2.171075 -0.900962 13 1 0 3.660991 0.278000 -1.385854 14 1 0 -0.887097 2.046761 1.299711 15 8 0 -1.763558 1.131784 -0.448033 16 16 0 -2.061915 -0.280277 -0.289495 17 8 0 -1.810686 -1.381662 -1.160024 18 1 0 -0.061252 2.947315 -0.037268 19 1 0 -0.918297 -1.628005 1.861789 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6591186 0.8128579 0.6900796 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 341.2124488317 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\Xylylene SO2- Product 1 ENDO\hnt14_tsPM6FINAL.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999877 0.012990 0.002270 0.008449 Ang= 1.79 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) = -0.540540621296E-02 A.U. after 16 cycles NFock= 15 Conv=0.31D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000114745 0.000155079 -0.000119647 2 6 -0.000179087 0.000088619 0.000144550 3 6 0.000702409 0.000217644 -0.000213712 4 6 0.000735375 -0.000795216 -0.000168154 5 6 -0.000199723 0.000083279 0.000218993 6 6 0.000081393 -0.000233300 0.000010916 7 1 0.000127045 0.000032666 0.000237554 8 1 -0.000003902 -0.000001693 -0.000000375 9 1 -0.000001860 -0.000001977 -0.000008764 10 6 -0.000579649 -0.000009732 -0.000076324 11 6 -0.001176079 0.000031003 -0.000436841 12 1 0.000001626 -0.000003713 -0.000001863 13 1 -0.000008700 -0.000000451 -0.000001817 14 1 0.000050534 -0.000005060 0.000204440 15 8 0.000320238 0.000983245 0.000004057 16 16 -0.000271232 -0.000642146 0.000015406 17 8 0.000024731 -0.000074282 -0.000092424 18 1 0.000154277 0.000239948 0.000105422 19 1 0.000107859 -0.000063914 0.000178584 ------------------------------------------------------------------- Cartesian Forces: Max 0.001176079 RMS 0.000319031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000959446 RMS 0.000212673 Search for a saddle point. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.07120 0.00678 0.00831 0.00895 0.01108 Eigenvalues --- 0.01609 0.01683 0.01978 0.02277 0.02311 Eigenvalues --- 0.02639 0.02738 0.02908 0.03057 0.03284 Eigenvalues --- 0.03667 0.06438 0.07658 0.07971 0.08590 Eigenvalues --- 0.09585 0.10297 0.10831 0.10943 0.11156 Eigenvalues --- 0.11285 0.13891 0.14834 0.15008 0.16494 Eigenvalues --- 0.19563 0.22111 0.24645 0.26261 0.26385 Eigenvalues --- 0.26783 0.27178 0.27476 0.27981 0.28060 Eigenvalues --- 0.30130 0.40590 0.41554 0.43348 0.46356 Eigenvalues --- 0.49077 0.58405 0.63797 0.66524 0.70535 Eigenvalues --- 0.83318 Eigenvectors required to have negative eigenvalues: R16 D19 D25 D28 D17 1 -0.66684 -0.29458 0.28388 0.24123 -0.22623 R19 R18 R7 A29 R9 1 0.19380 -0.16746 0.15937 -0.13915 0.12873 RFO step: Lambda0=2.346396709D-06 Lambda=-1.29237792D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00371038 RMS(Int)= 0.00000683 Iteration 2 RMS(Cart)= 0.00000762 RMS(Int)= 0.00000124 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55882 0.00010 0.00000 0.00000 0.00000 2.55882 R2 2.73739 -0.00017 0.00000 0.00002 0.00002 2.73741 R3 2.06003 0.00000 0.00000 -0.00001 -0.00001 2.06001 R4 2.75992 -0.00014 0.00000 0.00006 0.00006 2.75998 R5 2.05907 0.00000 0.00000 -0.00004 -0.00004 2.05903 R6 2.75907 -0.00021 0.00000 0.00021 0.00021 2.75928 R7 2.59797 0.00046 0.00000 -0.00069 -0.00069 2.59728 R8 2.75858 -0.00017 0.00000 -0.00044 -0.00044 2.75814 R9 2.58578 0.00096 0.00000 0.00061 0.00061 2.58639 R10 2.55787 0.00013 0.00000 0.00013 0.00013 2.55800 R11 2.06052 0.00000 0.00000 -0.00002 -0.00002 2.06050 R12 2.05571 -0.00001 0.00000 -0.00004 -0.00004 2.05566 R13 2.04816 0.00008 0.00000 -0.00021 -0.00021 2.04796 R14 2.04608 0.00009 0.00000 -0.00004 -0.00004 2.04604 R15 2.04917 0.00012 0.00000 0.00044 0.00043 2.04961 R16 3.96666 -0.00015 0.00000 0.00131 0.00131 3.96797 R17 2.04682 0.00016 0.00000 0.00029 0.00029 2.04711 R18 4.07935 0.00001 0.00000 0.00153 0.00154 4.08088 R19 2.74373 0.00074 0.00000 0.00031 0.00031 2.74404 R20 2.69509 0.00012 0.00000 -0.00052 -0.00052 2.69457 A1 2.10851 -0.00004 0.00000 0.00012 0.00011 2.10863 A2 2.12098 0.00002 0.00000 -0.00006 -0.00006 2.12092 A3 2.05368 0.00002 0.00000 -0.00006 -0.00006 2.05362 A4 2.12239 0.00000 0.00000 -0.00012 -0.00012 2.12227 A5 2.11808 0.00000 0.00000 0.00006 0.00006 2.11814 A6 2.04271 0.00000 0.00000 0.00006 0.00006 2.04277 A7 2.05217 0.00004 0.00000 -0.00012 -0.00012 2.05206 A8 2.10179 -0.00001 0.00000 0.00057 0.00057 2.10236 A9 2.12219 -0.00002 0.00000 -0.00027 -0.00027 2.12191 A10 2.06072 0.00001 0.00000 0.00030 0.00030 2.06102 A11 2.11307 0.00011 0.00000 -0.00085 -0.00085 2.11221 A12 2.10240 -0.00011 0.00000 0.00083 0.00083 2.10323 A13 2.12384 0.00002 0.00000 -0.00015 -0.00015 2.12368 A14 2.04135 -0.00001 0.00000 0.00014 0.00014 2.04150 A15 2.11794 -0.00001 0.00000 0.00001 0.00001 2.11795 A16 2.09819 -0.00004 0.00000 0.00003 0.00003 2.09823 A17 2.05762 0.00002 0.00000 0.00000 0.00000 2.05763 A18 2.12734 0.00002 0.00000 -0.00003 -0.00003 2.12731 A19 2.14268 -0.00008 0.00000 0.00037 0.00037 2.14305 A20 2.11740 -0.00007 0.00000 0.00027 0.00026 2.11767 A21 1.96301 0.00002 0.00000 -0.00010 -0.00010 1.96291 A22 2.16516 -0.00016 0.00000 -0.00134 -0.00134 2.16382 A23 1.70271 0.00073 0.00000 0.00237 0.00237 1.70508 A24 2.13248 -0.00001 0.00000 0.00068 0.00068 2.13316 A25 1.97854 0.00011 0.00000 -0.00001 -0.00001 1.97853 A26 1.74396 -0.00042 0.00000 0.00224 0.00224 1.74620 A27 2.12043 0.00034 0.00000 -0.00204 -0.00204 2.11839 A28 1.99023 0.00019 0.00000 -0.00351 -0.00351 1.98672 A29 2.27603 -0.00006 0.00000 0.00076 0.00076 2.27679 D1 -0.01484 0.00004 0.00000 0.00011 0.00011 -0.01473 D2 3.12827 0.00007 0.00000 0.00008 0.00008 3.12835 D3 3.13227 -0.00001 0.00000 0.00002 0.00002 3.13228 D4 -0.00781 0.00003 0.00000 -0.00002 -0.00002 -0.00783 D5 0.00246 -0.00004 0.00000 -0.00067 -0.00067 0.00179 D6 -3.13173 -0.00004 0.00000 -0.00068 -0.00068 -3.13241 D7 3.13875 0.00001 0.00000 -0.00058 -0.00058 3.13817 D8 0.00455 0.00001 0.00000 -0.00059 -0.00059 0.00396 D9 0.00103 0.00003 0.00000 0.00147 0.00147 0.00250 D10 3.01744 0.00015 0.00000 0.00307 0.00307 3.02051 D11 3.14117 0.00000 0.00000 0.00150 0.00150 -3.14052 D12 -0.12561 0.00012 0.00000 0.00311 0.00311 -0.12251 D13 0.02374 -0.00010 0.00000 -0.00244 -0.00244 0.02130 D14 3.03906 0.00001 0.00000 0.00009 0.00009 3.03915 D15 -2.99111 -0.00022 0.00000 -0.00413 -0.00413 -2.99524 D16 0.02421 -0.00011 0.00000 -0.00160 -0.00160 0.02262 D17 2.79495 -0.00029 0.00000 0.00268 0.00268 2.79763 D18 0.04651 0.00011 0.00000 0.00103 0.00103 0.04754 D19 -0.47694 -0.00016 0.00000 0.00436 0.00436 -0.47257 D20 3.05780 0.00024 0.00000 0.00272 0.00272 3.06052 D21 -0.03681 0.00011 0.00000 0.00199 0.00199 -0.03482 D22 3.11607 0.00007 0.00000 0.00151 0.00151 3.11758 D23 -3.05294 -0.00001 0.00000 -0.00040 -0.00040 -3.05334 D24 0.09995 -0.00006 0.00000 -0.00088 -0.00088 0.09907 D25 0.38058 0.00007 0.00000 -0.00282 -0.00282 0.37776 D26 -1.03266 -0.00047 0.00000 -0.00452 -0.00452 -1.03718 D27 -2.89649 -0.00046 0.00000 -0.00915 -0.00915 -2.90564 D28 -2.89029 0.00019 0.00000 -0.00027 -0.00027 -2.89056 D29 1.97966 -0.00035 0.00000 -0.00197 -0.00197 1.97770 D30 0.11583 -0.00034 0.00000 -0.00660 -0.00660 0.10923 D31 0.02390 -0.00004 0.00000 -0.00042 -0.00042 0.02347 D32 -3.12540 -0.00004 0.00000 -0.00041 -0.00041 -3.12581 D33 -3.12948 0.00000 0.00000 0.00008 0.00008 -3.12940 D34 0.00441 0.00001 0.00000 0.00009 0.00009 0.00450 D35 0.69526 -0.00009 0.00000 0.00225 0.00225 0.69750 D36 2.87091 0.00001 0.00000 0.00432 0.00433 2.87524 D37 -1.77991 0.00003 0.00000 -0.00122 -0.00122 -1.78113 D38 -2.34458 -0.00005 0.00000 0.00015 0.00015 -2.34443 Item Value Threshold Converged? Maximum Force 0.000959 0.000450 NO RMS Force 0.000213 0.000300 YES Maximum Displacement 0.014242 0.001800 NO RMS Displacement 0.003711 0.001200 NO Predicted change in Energy=-5.288503D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.800664 0.335478 -0.139235 2 6 0 -0.275099 0.064076 0.637025 3 6 0 -1.236132 1.101299 1.002675 4 6 0 -0.999260 2.450618 0.497439 5 6 0 0.162162 2.669699 -0.358936 6 6 0 1.027312 1.670917 -0.652661 7 1 0 -2.972321 1.501527 2.228309 8 1 0 1.521823 -0.437831 -0.404319 9 1 0 -0.460778 -0.939765 1.017858 10 6 0 -2.392333 0.775550 1.670593 11 6 0 -1.914356 3.448841 0.695880 12 1 0 0.308763 3.678952 -0.744705 13 1 0 1.901858 1.833811 -1.278731 14 1 0 -2.664465 3.436574 1.479178 15 8 0 -3.535923 2.542295 -0.282728 16 16 0 -3.800639 1.120785 -0.149379 17 8 0 -3.532686 0.042082 -1.042577 18 1 0 -1.870173 4.388179 0.158113 19 1 0 -2.597159 -0.242117 1.978297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354070 0.000000 3 C 2.457434 1.460520 0.000000 4 C 2.849368 2.497895 1.460149 0.000000 5 C 2.429926 2.823545 2.503815 1.459546 0.000000 6 C 1.448576 2.437520 2.861431 2.457165 1.353634 7 H 4.604384 3.445788 2.162571 2.790995 4.228882 8 H 1.090113 2.136641 3.457581 3.938548 3.392267 9 H 2.134561 1.089590 2.183426 3.472103 3.913036 10 C 3.696535 2.461126 1.374419 2.474429 3.772564 11 C 4.214472 3.761285 2.462735 1.368659 2.455937 12 H 3.433275 3.913746 3.476253 2.182350 1.090368 13 H 2.180844 3.397238 3.948211 3.457125 2.138053 14 H 4.923736 4.218061 2.778615 2.169984 3.457829 15 O 4.867917 4.197677 3.002960 2.655508 3.701064 16 S 4.667848 3.763576 2.811459 3.167736 4.259911 17 O 4.436218 3.665164 3.252562 3.819809 4.585154 18 H 4.862733 4.633734 3.452372 2.151226 2.711254 19 H 4.045091 2.699024 2.146858 3.463675 4.642756 6 7 8 9 10 6 C 0.000000 7 H 4.932114 0.000000 8 H 2.180145 5.557802 0.000000 9 H 3.438126 3.705799 2.491031 0.000000 10 C 4.230032 1.083732 4.593275 2.664446 0.000000 11 C 3.692287 2.694376 5.303204 4.634266 2.885310 12 H 2.134711 4.934116 4.305262 5.003137 4.643203 13 H 1.087809 6.013930 2.463611 4.306866 5.315873 14 H 4.614272 2.097708 6.006961 4.921524 2.681743 15 O 4.660393 2.775995 5.871688 4.824187 2.871349 16 S 4.885187 2.546463 5.551836 4.094262 2.326975 17 O 4.857852 3.625284 5.117201 3.827014 3.033096 18 H 4.054169 3.719301 5.925566 5.577862 3.951118 19 H 4.870158 1.800985 4.762476 2.444029 1.082720 11 12 13 14 15 11 C 0.000000 12 H 2.659040 0.000000 13 H 4.590305 2.495532 0.000000 14 H 1.084606 3.720818 5.570118 0.000000 15 O 2.099757 4.035719 5.573458 2.159511 0.000000 16 S 3.113257 4.877071 5.856818 3.050568 1.452083 17 O 4.152979 5.298329 5.727157 4.316901 2.613129 18 H 1.083282 2.462894 4.776770 1.811536 2.525145 19 H 3.966609 5.588731 5.929491 3.713007 3.707622 16 17 18 19 16 S 0.000000 17 O 1.425904 0.000000 18 H 3.807508 4.805639 0.000000 19 H 2.798727 3.175163 5.028044 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.517261 -1.168286 -0.231905 2 6 0 1.430328 -1.401276 0.541268 3 6 0 0.490417 -0.336266 0.881030 4 6 0 0.761119 0.997943 0.353166 5 6 0 1.933061 1.175249 -0.498533 6 6 0 2.777485 0.152128 -0.767781 7 1 0 -1.244719 0.125110 2.086494 8 1 0 3.222618 -1.962279 -0.477656 9 1 0 1.219449 -2.393574 0.938865 10 6 0 -0.677410 -0.623757 1.546279 11 6 0 -0.132593 2.019883 0.526793 12 1 0 2.105028 2.173742 -0.901448 13 1 0 3.659776 0.283909 -1.390295 14 1 0 -0.888171 2.038752 1.304685 15 8 0 -1.767394 1.132162 -0.447042 16 16 0 -2.064995 -0.280383 -0.289889 17 8 0 -1.815269 -1.380970 -1.161410 18 1 0 -0.063543 2.948006 -0.027572 19 1 0 -0.907237 -1.630783 1.870872 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6574823 0.8108291 0.6892202 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 341.0778942464 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\Xylylene SO2- Product 1 ENDO\hnt14_tsPM6FINAL.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000691 -0.000650 -0.000433 Ang= -0.12 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) = -0.540815585140E-02 A.U. after 14 cycles NFock= 13 Conv=0.51D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005614 0.000009285 -0.000004680 2 6 -0.000007536 -0.000003396 0.000000624 3 6 -0.000039643 0.000001010 -0.000028632 4 6 0.000052313 -0.000006862 -0.000000724 5 6 -0.000012467 0.000002536 0.000017683 6 6 0.000002520 -0.000014663 0.000001840 7 1 -0.000010673 -0.000022382 -0.000034586 8 1 -0.000000383 0.000000079 0.000000089 9 1 0.000000019 0.000000825 0.000000477 10 6 -0.000039473 0.000041242 -0.000066808 11 6 -0.000137346 -0.000005694 -0.000039380 12 1 0.000000519 -0.000000453 -0.000000027 13 1 -0.000000457 0.000000296 -0.000000246 14 1 0.000019813 0.000006092 0.000011094 15 8 0.000064410 0.000015683 0.000057730 16 16 0.000104294 -0.000058960 0.000123876 17 8 -0.000001347 0.000013520 0.000022317 18 1 0.000029560 -0.000003846 -0.000009951 19 1 -0.000029736 0.000025690 -0.000050695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000137346 RMS 0.000037424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000477325 RMS 0.000105271 Search for a saddle point. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.05892 0.00144 0.00805 0.00873 0.01109 Eigenvalues --- 0.01412 0.01687 0.01915 0.02239 0.02281 Eigenvalues --- 0.02464 0.02743 0.02852 0.03041 0.03241 Eigenvalues --- 0.03632 0.06342 0.07850 0.07961 0.08589 Eigenvalues --- 0.09635 0.10295 0.10831 0.10943 0.11155 Eigenvalues --- 0.11285 0.13887 0.14835 0.15016 0.16495 Eigenvalues --- 0.19587 0.22682 0.24802 0.26261 0.26384 Eigenvalues --- 0.26788 0.27175 0.27478 0.28012 0.28062 Eigenvalues --- 0.30094 0.40599 0.41613 0.43392 0.46347 Eigenvalues --- 0.49242 0.58937 0.63797 0.66527 0.70559 Eigenvalues --- 0.84477 Eigenvectors required to have negative eigenvalues: R16 D19 D25 D28 D17 1 -0.69216 -0.26795 0.26555 0.24669 -0.20957 R19 R18 R7 A29 D18 1 0.19113 -0.16702 0.15135 -0.13952 0.13615 RFO step: Lambda0=1.993494629D-06 Lambda=-3.09823656D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00525257 RMS(Int)= 0.00001039 Iteration 2 RMS(Cart)= 0.00001343 RMS(Int)= 0.00000104 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55882 0.00001 0.00000 -0.00004 -0.00004 2.55878 R2 2.73741 0.00001 0.00000 0.00009 0.00009 2.73750 R3 2.06001 0.00000 0.00000 0.00001 0.00001 2.06003 R4 2.75998 -0.00001 0.00000 0.00002 0.00002 2.76000 R5 2.05903 0.00000 0.00000 0.00004 0.00004 2.05907 R6 2.75928 -0.00010 0.00000 0.00032 0.00032 2.75960 R7 2.59728 -0.00002 0.00000 -0.00012 -0.00012 2.59716 R8 2.75814 -0.00003 0.00000 0.00007 0.00007 2.75821 R9 2.58639 -0.00005 0.00000 -0.00041 -0.00041 2.58598 R10 2.55800 0.00002 0.00000 -0.00007 -0.00007 2.55793 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06049 R12 2.05566 0.00000 0.00000 0.00003 0.00003 2.05569 R13 2.04796 -0.00003 0.00000 0.00003 0.00003 2.04798 R14 2.04604 -0.00003 0.00000 -0.00004 -0.00004 2.04600 R15 2.04961 -0.00001 0.00000 -0.00003 -0.00003 2.04958 R16 3.96797 -0.00018 0.00000 0.00735 0.00735 3.97532 R17 2.04711 0.00000 0.00000 -0.00010 -0.00010 2.04700 R18 4.08088 -0.00003 0.00000 -0.00021 -0.00021 4.08067 R19 2.74404 0.00004 0.00000 -0.00024 -0.00024 2.74380 R20 2.69457 -0.00002 0.00000 0.00005 0.00005 2.69462 A1 2.10863 0.00000 0.00000 0.00004 0.00004 2.10867 A2 2.12092 0.00000 0.00000 -0.00001 -0.00001 2.12091 A3 2.05362 0.00000 0.00000 -0.00003 -0.00003 2.05359 A4 2.12227 -0.00003 0.00000 -0.00003 -0.00003 2.12224 A5 2.11814 0.00002 0.00000 0.00000 0.00000 2.11814 A6 2.04277 0.00001 0.00000 0.00003 0.00003 2.04280 A7 2.05206 0.00002 0.00000 0.00000 0.00000 2.05206 A8 2.10236 0.00009 0.00000 0.00003 0.00003 2.10239 A9 2.12191 -0.00012 0.00000 0.00002 0.00002 2.12194 A10 2.06102 0.00004 0.00000 0.00001 0.00001 2.06103 A11 2.11221 -0.00023 0.00000 -0.00040 -0.00040 2.11182 A12 2.10323 0.00019 0.00000 0.00055 0.00055 2.10378 A13 2.12368 -0.00003 0.00000 -0.00004 -0.00004 2.12365 A14 2.04150 0.00002 0.00000 -0.00003 -0.00003 2.04147 A15 2.11795 0.00002 0.00000 0.00006 0.00007 2.11802 A16 2.09823 0.00000 0.00000 0.00007 0.00007 2.09830 A17 2.05763 0.00000 0.00000 -0.00006 -0.00006 2.05757 A18 2.12731 0.00000 0.00000 -0.00002 -0.00001 2.12729 A19 2.14305 0.00002 0.00000 0.00018 0.00017 2.14322 A20 2.11767 0.00002 0.00000 0.00031 0.00031 2.11798 A21 1.96291 -0.00001 0.00000 0.00000 0.00000 1.96291 A22 2.16382 0.00005 0.00000 0.00016 0.00016 2.16397 A23 1.70508 -0.00048 0.00000 -0.00211 -0.00211 1.70298 A24 2.13316 0.00000 0.00000 0.00014 0.00014 2.13330 A25 1.97853 -0.00004 0.00000 -0.00040 -0.00040 1.97813 A26 1.74620 0.00038 0.00000 0.00636 0.00636 1.75256 A27 2.11839 -0.00030 0.00000 -0.00160 -0.00161 2.11678 A28 1.98672 -0.00022 0.00000 -0.00386 -0.00386 1.98286 A29 2.27679 0.00002 0.00000 0.00034 0.00034 2.27713 D1 -0.01473 -0.00002 0.00000 -0.00070 -0.00070 -0.01543 D2 3.12835 -0.00005 0.00000 -0.00135 -0.00135 3.12699 D3 3.13228 0.00000 0.00000 -0.00009 -0.00009 3.13219 D4 -0.00783 -0.00002 0.00000 -0.00075 -0.00075 -0.00857 D5 0.00179 0.00002 0.00000 -0.00164 -0.00164 0.00015 D6 -3.13241 0.00002 0.00000 -0.00147 -0.00147 -3.13389 D7 3.13817 -0.00001 0.00000 -0.00222 -0.00222 3.13595 D8 0.00396 0.00000 0.00000 -0.00206 -0.00206 0.00191 D9 0.00250 -0.00001 0.00000 0.00407 0.00407 0.00657 D10 3.02051 -0.00009 0.00000 0.00458 0.00458 3.02508 D11 -3.14052 0.00001 0.00000 0.00470 0.00470 -3.13581 D12 -0.12251 -0.00008 0.00000 0.00521 0.00521 -0.11730 D13 0.02130 0.00005 0.00000 -0.00511 -0.00511 0.01619 D14 3.03915 0.00000 0.00000 -0.00357 -0.00357 3.03558 D15 -2.99524 0.00012 0.00000 -0.00561 -0.00561 -3.00085 D16 0.02262 0.00007 0.00000 -0.00408 -0.00408 0.01853 D17 2.79763 0.00007 0.00000 0.00291 0.00291 2.80055 D18 0.04754 -0.00001 0.00000 0.00137 0.00137 0.04891 D19 -0.47257 -0.00001 0.00000 0.00344 0.00344 -0.46914 D20 3.06052 -0.00009 0.00000 0.00189 0.00189 3.06241 D21 -0.03482 -0.00006 0.00000 0.00303 0.00303 -0.03180 D22 3.11758 -0.00004 0.00000 0.00279 0.00279 3.12038 D23 -3.05334 0.00002 0.00000 0.00157 0.00157 -3.05177 D24 0.09907 0.00004 0.00000 0.00134 0.00134 0.10040 D25 0.37776 0.00008 0.00000 -0.00405 -0.00405 0.37371 D26 -1.03718 0.00032 0.00000 0.00142 0.00142 -1.03575 D27 -2.90564 0.00018 0.00000 -0.00496 -0.00496 -2.91060 D28 -2.89056 0.00001 0.00000 -0.00252 -0.00252 -2.89307 D29 1.97770 0.00025 0.00000 0.00295 0.00295 1.98065 D30 0.10923 0.00012 0.00000 -0.00343 -0.00343 0.10580 D31 0.02347 0.00003 0.00000 0.00040 0.00040 0.02387 D32 -3.12581 0.00002 0.00000 0.00023 0.00023 -3.12558 D33 -3.12940 0.00000 0.00000 0.00064 0.00064 -3.12876 D34 0.00450 0.00000 0.00000 0.00047 0.00047 0.00497 D35 0.69750 0.00003 0.00000 0.00621 0.00621 0.70371 D36 2.87524 0.00000 0.00000 0.00754 0.00754 2.88277 D37 -1.78113 -0.00001 0.00000 -0.00664 -0.00664 -1.78777 D38 -2.34443 0.00003 0.00000 -0.00471 -0.00471 -2.34914 Item Value Threshold Converged? Maximum Force 0.000477 0.000450 NO RMS Force 0.000105 0.000300 YES Maximum Displacement 0.018361 0.001800 NO RMS Displacement 0.005251 0.001200 NO Predicted change in Energy=-5.524759D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.799307 0.335721 -0.141492 2 6 0 -0.277885 0.064125 0.632679 3 6 0 -1.236782 1.102374 1.001051 4 6 0 -0.998929 2.451971 0.496524 5 6 0 0.164878 2.671550 -0.356542 6 6 0 1.029283 1.672280 -0.650640 7 1 0 -2.971221 1.504623 2.228599 8 1 0 1.518922 -0.438356 -0.408544 9 1 0 -0.466698 -0.940772 1.009223 10 6 0 -2.391871 0.777779 1.671323 11 6 0 -1.914318 3.449779 0.694199 12 1 0 0.313668 3.681506 -0.739618 13 1 0 1.905685 1.835524 -1.274041 14 1 0 -2.667836 3.435472 1.474165 15 8 0 -3.535716 2.536973 -0.287221 16 16 0 -3.800100 1.116371 -0.145207 17 8 0 -3.534987 0.032366 -1.032863 18 1 0 -1.867093 4.391136 0.160347 19 1 0 -2.597049 -0.239451 1.980154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354048 0.000000 3 C 2.457401 1.460528 0.000000 4 C 2.849426 2.498049 1.460319 0.000000 5 C 2.429988 2.823696 2.504001 1.459583 0.000000 6 C 1.448623 2.437572 2.861455 2.457142 1.353599 7 H 4.604405 3.446165 2.162627 2.790607 4.228450 8 H 1.090118 2.136620 3.457559 3.938618 3.392293 9 H 2.134559 1.089611 2.183470 3.472295 3.913191 10 C 3.696664 2.461101 1.374357 2.474542 3.773005 11 C 4.214202 3.760898 2.462422 1.368442 2.456167 12 H 3.433348 3.913896 3.476456 2.182365 1.090366 13 H 2.180860 3.397265 3.948247 3.457122 2.138025 14 H 4.923402 4.217339 2.777607 2.169864 3.458227 15 O 4.864069 4.192214 3.000470 2.656458 3.703689 16 S 4.665187 3.757437 2.807972 3.168943 4.264305 17 O 4.435388 3.658381 3.250149 3.824277 4.594747 18 H 4.862837 4.633757 3.452540 2.151066 2.711652 19 H 4.045669 2.699328 2.146967 3.463943 4.643524 6 7 8 9 10 6 C 0.000000 7 H 4.931750 0.000000 8 H 2.180170 5.557974 0.000000 9 H 3.438188 3.706679 2.491017 0.000000 10 C 4.230359 1.083746 4.593379 2.664223 0.000000 11 C 3.692273 2.693522 5.302902 4.633765 2.884859 12 H 2.134716 4.933521 4.305289 5.003286 4.643728 13 H 1.087823 6.013501 2.463575 4.306891 5.316294 14 H 4.614362 2.095088 6.006670 4.920640 2.679247 15 O 4.660363 2.777365 5.866572 4.816051 2.870373 16 S 4.887477 2.544158 5.547839 4.083640 2.323260 17 O 4.864974 3.622501 5.114034 3.812021 3.029022 18 H 4.054488 3.718699 5.925599 5.577718 3.951555 19 H 4.870942 1.800978 4.763052 2.443964 1.082697 11 12 13 14 15 11 C 0.000000 12 H 2.659596 0.000000 13 H 4.590448 2.495552 0.000000 14 H 1.084593 3.721658 5.570419 0.000000 15 O 2.103647 4.041334 5.574468 2.159398 0.000000 16 S 3.115376 4.884294 5.860668 3.046739 1.451956 17 O 4.157887 5.311719 5.736763 4.314890 2.613243 18 H 1.083227 2.463581 4.777288 1.811243 2.534273 19 H 3.966134 5.589575 5.930424 3.710269 3.705485 16 17 18 19 16 S 0.000000 17 O 1.425933 0.000000 18 H 3.814966 4.817104 0.000000 19 H 2.793340 3.167315 5.028605 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.512426 -1.175109 -0.230968 2 6 0 1.422448 -1.403944 0.539115 3 6 0 0.487788 -0.334492 0.879447 4 6 0 0.764433 0.998548 0.351239 5 6 0 1.940281 1.171645 -0.495994 6 6 0 2.780899 0.145013 -0.763612 7 1 0 -1.245402 0.135806 2.084366 8 1 0 3.213909 -1.972423 -0.477076 9 1 0 1.204747 -2.396196 0.933191 10 6 0 -0.680601 -0.616308 1.546007 11 6 0 -0.126420 2.023163 0.522052 12 1 0 2.118156 2.169855 -0.897036 13 1 0 3.666161 0.273622 -1.382586 14 1 0 -0.886243 2.043287 1.295748 15 8 0 -1.762990 1.133486 -0.455416 16 16 0 -2.065105 -0.276849 -0.288510 17 8 0 -1.821021 -1.384259 -1.153005 18 1 0 -0.050644 2.952503 -0.029281 19 1 0 -0.914441 -1.621775 1.872484 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6583430 0.8112882 0.6886924 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 341.0863518974 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\Xylylene SO2- Product 1 ENDO\hnt14_tsPM6FINAL.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001198 0.000234 0.001272 Ang= 0.20 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) = -0.540600313326E-02 A.U. after 14 cycles NFock= 13 Conv=0.90D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018281 -0.000010613 -0.000026410 2 6 0.000003536 0.000003998 0.000012106 3 6 0.000071245 -0.000009913 -0.000037207 4 6 -0.000003457 -0.000002016 0.000104739 5 6 0.000003742 0.000004007 -0.000017669 6 6 0.000005854 0.000012678 0.000012098 7 1 0.000050563 0.000010822 0.000091143 8 1 0.000005716 0.000002036 0.000008542 9 1 0.000021314 0.000006827 0.000034125 10 6 -0.000062122 -0.000019989 -0.000035034 11 6 0.000108474 0.000068853 0.000108834 12 1 -0.000002759 -0.000000241 -0.000002215 13 1 -0.000004328 -0.000002167 -0.000007163 14 1 0.000003472 0.000023284 -0.000013216 15 8 -0.000001791 -0.000016684 0.000084095 16 16 -0.000140963 0.000046395 -0.000168862 17 8 0.000014233 -0.000017988 -0.000028837 18 1 -0.000068426 -0.000065822 -0.000131916 19 1 0.000013978 -0.000033469 0.000012846 ------------------------------------------------------------------- Cartesian Forces: Max 0.000168862 RMS 0.000051996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000435832 RMS 0.000098423 Search for a saddle point. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06988 0.00557 0.00818 0.00889 0.01109 Eigenvalues --- 0.01596 0.01665 0.01984 0.02264 0.02301 Eigenvalues --- 0.02494 0.02741 0.02875 0.03045 0.03272 Eigenvalues --- 0.03644 0.06382 0.07850 0.07987 0.08589 Eigenvalues --- 0.09633 0.10297 0.10831 0.10943 0.11155 Eigenvalues --- 0.11285 0.13892 0.14835 0.15019 0.16495 Eigenvalues --- 0.19590 0.22927 0.24933 0.26261 0.26386 Eigenvalues --- 0.26794 0.27178 0.27479 0.28028 0.28066 Eigenvalues --- 0.30148 0.40606 0.41622 0.43427 0.46361 Eigenvalues --- 0.49261 0.59042 0.63797 0.66535 0.70566 Eigenvalues --- 0.84715 Eigenvectors required to have negative eigenvalues: R16 D25 D19 D28 D17 1 -0.70624 0.27933 -0.25707 0.25104 -0.19860 R19 R18 R7 A29 R9 1 0.19146 -0.15450 0.15061 -0.13028 0.12729 RFO step: Lambda0=8.268379900D-07 Lambda=-5.51288917D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00394861 RMS(Int)= 0.00000729 Iteration 2 RMS(Cart)= 0.00001126 RMS(Int)= 0.00000062 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55878 -0.00001 0.00000 -0.00002 -0.00002 2.55876 R2 2.73750 -0.00001 0.00000 0.00000 0.00000 2.73750 R3 2.06003 0.00000 0.00000 -0.00001 -0.00001 2.06002 R4 2.76000 0.00000 0.00000 0.00007 0.00007 2.76007 R5 2.05907 0.00000 0.00000 -0.00002 -0.00002 2.05905 R6 2.75960 0.00007 0.00000 -0.00005 -0.00005 2.75955 R7 2.59716 0.00004 0.00000 -0.00003 -0.00003 2.59712 R8 2.75821 0.00002 0.00000 0.00012 0.00012 2.75833 R9 2.58598 0.00006 0.00000 0.00006 0.00006 2.58605 R10 2.55793 -0.00001 0.00000 -0.00002 -0.00002 2.55791 R11 2.06049 0.00000 0.00000 0.00001 0.00001 2.06050 R12 2.05569 0.00000 0.00000 -0.00001 -0.00001 2.05568 R13 2.04798 0.00003 0.00000 -0.00002 -0.00002 2.04796 R14 2.04600 0.00003 0.00000 0.00004 0.00004 2.04604 R15 2.04958 0.00000 0.00000 -0.00011 -0.00011 2.04947 R16 3.97532 0.00013 0.00000 -0.00218 -0.00218 3.97314 R17 2.04700 0.00000 0.00000 0.00010 0.00010 2.04710 R18 4.08067 0.00000 0.00000 0.00069 0.00068 4.08135 R19 2.74380 -0.00002 0.00000 -0.00017 -0.00017 2.74363 R20 2.69462 0.00003 0.00000 -0.00006 -0.00006 2.69456 A1 2.10867 0.00000 0.00000 -0.00005 -0.00006 2.10861 A2 2.12091 0.00000 0.00000 0.00004 0.00004 2.12095 A3 2.05359 0.00000 0.00000 0.00002 0.00002 2.05361 A4 2.12224 0.00002 0.00000 0.00008 0.00008 2.12232 A5 2.11814 -0.00001 0.00000 0.00000 0.00000 2.11814 A6 2.04280 -0.00001 0.00000 -0.00008 -0.00008 2.04272 A7 2.05206 -0.00001 0.00000 0.00000 0.00000 2.05206 A8 2.10239 -0.00007 0.00000 -0.00017 -0.00016 2.10223 A9 2.12194 0.00009 0.00000 0.00013 0.00013 2.12207 A10 2.06103 -0.00004 0.00000 -0.00015 -0.00015 2.06088 A11 2.11182 0.00023 0.00000 0.00064 0.00064 2.11246 A12 2.10378 -0.00019 0.00000 -0.00065 -0.00065 2.10313 A13 2.12365 0.00003 0.00000 0.00012 0.00012 2.12376 A14 2.04147 -0.00002 0.00000 -0.00005 -0.00005 2.04142 A15 2.11802 -0.00001 0.00000 -0.00007 -0.00007 2.11795 A16 2.09830 0.00000 0.00000 -0.00004 -0.00004 2.09826 A17 2.05757 0.00000 0.00000 0.00002 0.00002 2.05758 A18 2.12729 0.00000 0.00000 0.00003 0.00003 2.12732 A19 2.14322 -0.00002 0.00000 -0.00013 -0.00013 2.14310 A20 2.11798 -0.00002 0.00000 -0.00019 -0.00019 2.11779 A21 1.96291 0.00001 0.00000 0.00006 0.00006 1.96297 A22 2.16397 -0.00002 0.00000 0.00022 0.00022 2.16420 A23 1.70298 0.00044 0.00000 0.00128 0.00128 1.70426 A24 2.13330 -0.00005 0.00000 -0.00040 -0.00041 2.13289 A25 1.97813 0.00007 0.00000 0.00048 0.00048 1.97861 A26 1.75256 -0.00039 0.00000 -0.00485 -0.00485 1.74771 A27 2.11678 0.00037 0.00000 0.00160 0.00159 2.11838 A28 1.98286 0.00028 0.00000 0.00420 0.00420 1.98706 A29 2.27713 -0.00004 0.00000 -0.00012 -0.00012 2.27701 D1 -0.01543 0.00002 0.00000 0.00070 0.00070 -0.01473 D2 3.12699 0.00004 0.00000 0.00140 0.00139 3.12839 D3 3.13219 -0.00001 0.00000 0.00007 0.00007 3.13227 D4 -0.00857 0.00002 0.00000 0.00077 0.00077 -0.00780 D5 0.00015 -0.00001 0.00000 0.00141 0.00141 0.00156 D6 -3.13389 -0.00001 0.00000 0.00124 0.00124 -3.13265 D7 3.13595 0.00002 0.00000 0.00201 0.00201 3.13796 D8 0.00191 0.00001 0.00000 0.00184 0.00184 0.00374 D9 0.00657 -0.00001 0.00000 -0.00357 -0.00357 0.00300 D10 3.02508 0.00005 0.00000 -0.00387 -0.00387 3.02121 D11 -3.13581 -0.00003 0.00000 -0.00424 -0.00424 -3.14005 D12 -0.11730 0.00002 0.00000 -0.00454 -0.00454 -0.12184 D13 0.01619 -0.00001 0.00000 0.00434 0.00433 0.02053 D14 3.03558 -0.00001 0.00000 0.00288 0.00287 3.03846 D15 -3.00085 -0.00006 0.00000 0.00466 0.00466 -2.99620 D16 0.01853 -0.00005 0.00000 0.00320 0.00320 0.02173 D17 2.80055 -0.00011 0.00000 -0.00246 -0.00246 2.79808 D18 0.04891 -0.00001 0.00000 -0.00164 -0.00164 0.04727 D19 -0.46914 -0.00006 0.00000 -0.00278 -0.00278 -0.47192 D20 3.06241 0.00004 0.00000 -0.00196 -0.00196 3.06045 D21 -0.03180 0.00003 0.00000 -0.00245 -0.00245 -0.03424 D22 3.12038 0.00001 0.00000 -0.00227 -0.00227 3.11811 D23 -3.05177 -0.00001 0.00000 -0.00109 -0.00109 -3.05286 D24 0.10040 -0.00002 0.00000 -0.00091 -0.00091 0.09949 D25 0.37371 -0.00001 0.00000 0.00262 0.00263 0.37634 D26 -1.03575 -0.00023 0.00000 0.00016 0.00016 -1.03560 D27 -2.91060 -0.00004 0.00000 0.00535 0.00535 -2.90525 D28 -2.89307 0.00001 0.00000 0.00117 0.00117 -2.89191 D29 1.98065 -0.00021 0.00000 -0.00130 -0.00130 1.97935 D30 0.10580 -0.00002 0.00000 0.00389 0.00389 0.10969 D31 0.02387 -0.00002 0.00000 -0.00047 -0.00047 0.02340 D32 -3.12558 -0.00001 0.00000 -0.00029 -0.00029 -3.12587 D33 -3.12876 0.00000 0.00000 -0.00065 -0.00065 -3.12942 D34 0.00497 0.00000 0.00000 -0.00047 -0.00047 0.00450 D35 0.70371 -0.00002 0.00000 -0.00624 -0.00624 0.69747 D36 2.88277 -0.00005 0.00000 -0.00767 -0.00766 2.87511 D37 -1.78777 0.00004 0.00000 0.00596 0.00596 -1.78181 D38 -2.34914 -0.00003 0.00000 0.00428 0.00428 -2.34486 Item Value Threshold Converged? Maximum Force 0.000436 0.000450 YES RMS Force 0.000098 0.000300 YES Maximum Displacement 0.013869 0.001800 NO RMS Displacement 0.003952 0.001200 NO Predicted change in Energy=-2.343019D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.800268 0.335559 -0.139845 2 6 0 -0.275793 0.064209 0.635960 3 6 0 -1.236345 1.101712 1.002268 4 6 0 -0.998944 2.451300 0.497591 5 6 0 0.163116 2.670308 -0.358105 6 6 0 1.027821 1.671309 -0.652190 7 1 0 -2.972219 1.501977 2.228263 8 1 0 1.521041 -0.437953 -0.405387 9 1 0 -0.462139 -0.939818 1.016005 10 6 0 -2.392351 0.776021 1.670388 11 6 0 -1.913622 3.449710 0.695759 12 1 0 0.310433 3.679771 -0.743063 13 1 0 1.902734 1.834182 -1.277767 14 1 0 -2.665068 3.437324 1.477675 15 8 0 -3.537066 2.540104 -0.282773 16 16 0 -3.800916 1.118799 -0.147923 17 8 0 -3.533383 0.039237 -1.040202 18 1 0 -1.868738 4.388937 0.157863 19 1 0 -2.597572 -0.241717 1.977578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354035 0.000000 3 C 2.457480 1.460567 0.000000 4 C 2.849536 2.498059 1.460291 0.000000 5 C 2.429950 2.823572 2.503918 1.459646 0.000000 6 C 1.448622 2.437521 2.861490 2.457267 1.353588 7 H 4.604359 3.445768 2.162529 2.791102 4.229022 8 H 1.090113 2.136629 3.457635 3.938716 3.392268 9 H 2.134537 1.089601 2.183444 3.472262 3.913073 10 C 3.696453 2.461003 1.374338 2.474590 3.772734 11 C 4.214425 3.761340 2.462874 1.368476 2.455798 12 H 3.433303 3.913778 3.476363 2.182391 1.090372 13 H 2.180864 3.397225 3.948277 3.457235 2.138026 14 H 4.924011 4.218416 2.778911 2.169972 3.457894 15 O 4.867537 4.196431 3.002269 2.656862 3.703239 16 S 4.667379 3.762064 2.810739 3.169116 4.262031 17 O 4.436100 3.663610 3.252217 3.821811 4.588235 18 H 4.862314 4.633500 3.452360 2.150905 2.710782 19 H 4.045003 2.698924 2.146851 3.463859 4.642920 6 7 8 9 10 6 C 0.000000 7 H 4.932140 0.000000 8 H 2.180175 5.557772 0.000000 9 H 3.438145 3.705730 2.491029 0.000000 10 C 4.230069 1.083735 4.593170 2.664215 0.000000 11 C 3.692122 2.694969 5.303146 4.634363 2.885774 12 H 2.134672 4.934305 4.305259 5.003179 4.643441 13 H 1.087817 6.013965 2.463602 4.306866 5.315927 14 H 4.614387 2.098403 6.007264 4.921932 2.682172 15 O 4.661488 2.775259 5.870972 4.822019 2.870052 16 S 4.886334 2.545550 5.550945 4.091463 2.325470 17 O 4.859917 3.624551 5.116434 3.823490 3.031848 18 H 4.053608 3.720049 5.925093 5.577684 3.951590 19 H 4.870198 1.801019 4.762354 2.443777 1.082716 11 12 13 14 15 11 C 0.000000 12 H 2.658864 0.000000 13 H 4.590132 2.495503 0.000000 14 H 1.084535 3.720762 5.570220 0.000000 15 O 2.102493 4.039054 5.574923 2.159760 0.000000 16 S 3.115578 4.880160 5.858323 3.050948 1.451864 17 O 4.155540 5.302518 5.729715 4.317485 2.613054 18 H 1.083280 2.462391 4.776171 1.811523 2.528965 19 H 3.967049 5.588958 5.929535 3.713462 3.705451 16 17 18 19 16 S 0.000000 17 O 1.425899 0.000000 18 H 3.810593 4.808981 0.000000 19 H 2.795854 3.172014 5.028471 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.515689 -1.170878 -0.231172 2 6 0 1.427913 -1.401946 0.541332 3 6 0 0.489646 -0.335280 0.880643 4 6 0 0.762665 0.998485 0.352458 5 6 0 1.935749 1.173686 -0.498274 6 6 0 2.778590 0.149141 -0.766838 7 1 0 -1.245044 0.129096 2.085523 8 1 0 3.219791 -1.966099 -0.476552 9 1 0 1.215038 -2.393884 0.938790 10 6 0 -0.678563 -0.620824 1.545894 11 6 0 -0.129455 2.021796 0.524752 12 1 0 2.109770 2.171885 -0.901046 13 1 0 3.661620 0.279388 -1.388643 14 1 0 -0.886612 2.042027 1.300975 15 8 0 -1.766930 1.132314 -0.448890 16 16 0 -2.065421 -0.279544 -0.289307 17 8 0 -1.817160 -1.381898 -1.159003 18 1 0 -0.058397 2.949300 -0.030389 19 1 0 -0.910107 -1.627407 1.870626 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6576400 0.8107976 0.6889035 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 341.0677440266 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\Xylylene SO2- Product 1 ENDO\hnt14_tsPM6FINAL.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000671 -0.000185 -0.000816 Ang= -0.12 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) = -0.540826761414E-02 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004588 0.000006570 -0.000004427 2 6 -0.000006756 0.000002081 0.000004155 3 6 0.000012093 0.000007922 -0.000013397 4 6 0.000035014 -0.000028423 0.000000244 5 6 -0.000010007 0.000003350 0.000009084 6 6 0.000003421 -0.000010336 0.000000722 7 1 -0.000000244 -0.000002098 -0.000003253 8 1 -0.000000045 0.000000073 0.000000125 9 1 0.000000169 0.000000253 -0.000000151 10 6 -0.000017850 0.000006126 -0.000003186 11 6 -0.000071112 -0.000013066 -0.000040365 12 1 0.000000015 -0.000000283 -0.000000360 13 1 -0.000000578 -0.000000084 -0.000000293 14 1 0.000007096 -0.000000173 0.000011421 15 8 0.000021724 0.000052247 0.000011680 16 16 0.000008311 -0.000037694 0.000015811 17 8 0.000002723 0.000000467 0.000004099 18 1 0.000012075 0.000010751 0.000010056 19 1 -0.000000637 0.000002317 -0.000001965 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071112 RMS 0.000016639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000043909 RMS 0.000013435 Search for a saddle point. Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.05564 0.00381 0.00792 0.00879 0.01103 Eigenvalues --- 0.01601 0.01683 0.01959 0.02269 0.02287 Eigenvalues --- 0.02515 0.02733 0.02826 0.03042 0.03249 Eigenvalues --- 0.03632 0.06336 0.07832 0.07972 0.08588 Eigenvalues --- 0.09640 0.10296 0.10831 0.10943 0.11155 Eigenvalues --- 0.11285 0.13887 0.14835 0.15020 0.16495 Eigenvalues --- 0.19584 0.23014 0.24972 0.26261 0.26386 Eigenvalues --- 0.26795 0.27176 0.27479 0.28037 0.28070 Eigenvalues --- 0.30127 0.40608 0.41646 0.43441 0.46353 Eigenvalues --- 0.49313 0.59232 0.63797 0.66540 0.70575 Eigenvalues --- 0.85145 Eigenvectors required to have negative eigenvalues: R16 D19 D25 D28 D17 1 -0.68999 -0.28365 0.27220 0.24694 -0.22386 R19 R18 R7 A29 D18 1 0.18324 -0.14868 0.14678 -0.13947 0.12356 RFO step: Lambda0=9.436455167D-08 Lambda=-6.21202620D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022230 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55876 0.00001 0.00000 -0.00002 -0.00002 2.55873 R2 2.73750 0.00000 0.00000 0.00003 0.00003 2.73753 R3 2.06002 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76007 -0.00001 0.00000 0.00004 0.00004 2.76011 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75955 -0.00002 0.00000 0.00008 0.00008 2.75963 R7 2.59712 0.00001 0.00000 -0.00011 -0.00011 2.59701 R8 2.75833 -0.00001 0.00000 0.00002 0.00002 2.75835 R9 2.58605 0.00002 0.00000 -0.00006 -0.00006 2.58598 R10 2.55791 0.00001 0.00000 -0.00002 -0.00002 2.55789 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04796 0.00000 0.00000 -0.00002 -0.00002 2.04794 R14 2.04604 0.00000 0.00000 -0.00002 -0.00002 2.04602 R15 2.04947 0.00000 0.00000 0.00000 0.00000 2.04948 R16 3.97314 -0.00004 0.00000 0.00087 0.00087 3.97401 R17 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R18 4.08135 -0.00001 0.00000 0.00015 0.00015 4.08150 R19 2.74363 0.00004 0.00000 -0.00008 -0.00008 2.74355 R20 2.69456 0.00000 0.00000 -0.00005 -0.00005 2.69451 A1 2.10861 0.00000 0.00000 0.00001 0.00001 2.10862 A2 2.12095 0.00000 0.00000 0.00001 0.00001 2.12096 A3 2.05361 0.00000 0.00000 -0.00001 -0.00001 2.05359 A4 2.12232 0.00000 0.00000 0.00000 0.00000 2.12233 A5 2.11814 0.00000 0.00000 0.00001 0.00001 2.11815 A6 2.04272 0.00000 0.00000 -0.00001 -0.00001 2.04271 A7 2.05206 0.00000 0.00000 -0.00001 -0.00001 2.05205 A8 2.10223 0.00001 0.00000 0.00001 0.00001 2.10224 A9 2.12207 -0.00002 0.00000 0.00002 0.00002 2.12208 A10 2.06088 0.00001 0.00000 -0.00001 -0.00001 2.06087 A11 2.11246 -0.00003 0.00000 -0.00002 -0.00002 2.11244 A12 2.10313 0.00002 0.00000 0.00004 0.00004 2.10317 A13 2.12376 0.00000 0.00000 0.00001 0.00001 2.12377 A14 2.04142 0.00000 0.00000 -0.00001 -0.00001 2.04141 A15 2.11795 0.00000 0.00000 0.00001 0.00001 2.11796 A16 2.09826 0.00000 0.00000 0.00001 0.00001 2.09827 A17 2.05758 0.00000 0.00000 -0.00001 -0.00001 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.14310 0.00000 0.00000 0.00009 0.00009 2.14319 A20 2.11779 0.00000 0.00000 0.00007 0.00007 2.11786 A21 1.96297 0.00000 0.00000 0.00004 0.00004 1.96300 A22 2.16420 0.00000 0.00000 -0.00003 -0.00003 2.16417 A23 1.70426 -0.00004 0.00000 0.00002 0.00002 1.70428 A24 2.13289 0.00000 0.00000 0.00003 0.00003 2.13292 A25 1.97861 0.00000 0.00000 -0.00002 -0.00002 1.97859 A26 1.74771 0.00004 0.00000 0.00043 0.00043 1.74815 A27 2.11838 -0.00004 0.00000 -0.00016 -0.00016 2.11821 A28 1.98706 -0.00003 0.00000 -0.00012 -0.00012 1.98694 A29 2.27701 0.00000 0.00000 0.00015 0.00015 2.27716 D1 -0.01473 0.00000 0.00000 0.00000 0.00000 -0.01473 D2 3.12839 0.00000 0.00000 0.00000 0.00000 3.12839 D3 3.13227 0.00000 0.00000 0.00000 0.00000 3.13227 D4 -0.00780 0.00000 0.00000 0.00000 0.00000 -0.00780 D5 0.00156 0.00000 0.00000 -0.00004 -0.00004 0.00152 D6 -3.13265 0.00000 0.00000 -0.00004 -0.00004 -3.13269 D7 3.13796 0.00000 0.00000 -0.00004 -0.00004 3.13792 D8 0.00374 0.00000 0.00000 -0.00004 -0.00004 0.00370 D9 0.00300 0.00000 0.00000 0.00011 0.00011 0.00311 D10 3.02121 -0.00001 0.00000 0.00028 0.00028 3.02150 D11 -3.14005 0.00000 0.00000 0.00010 0.00010 -3.13995 D12 -0.12184 -0.00001 0.00000 0.00028 0.00028 -0.12156 D13 0.02053 0.00000 0.00000 -0.00017 -0.00017 0.02036 D14 3.03846 0.00000 0.00000 -0.00010 -0.00010 3.03836 D15 -2.99620 0.00001 0.00000 -0.00035 -0.00035 -2.99654 D16 0.02173 0.00001 0.00000 -0.00027 -0.00027 0.02146 D17 2.79808 0.00000 0.00000 0.00053 0.00053 2.79861 D18 0.04727 0.00000 0.00000 -0.00011 -0.00011 0.04716 D19 -0.47192 0.00000 0.00000 0.00071 0.00071 -0.47121 D20 3.06045 0.00000 0.00000 0.00007 0.00007 3.06052 D21 -0.03424 -0.00001 0.00000 0.00014 0.00014 -0.03410 D22 3.11811 0.00000 0.00000 0.00011 0.00011 3.11821 D23 -3.05286 0.00000 0.00000 0.00007 0.00007 -3.05279 D24 0.09949 0.00000 0.00000 0.00004 0.00004 0.09953 D25 0.37634 0.00002 0.00000 -0.00037 -0.00037 0.37596 D26 -1.03560 0.00003 0.00000 0.00000 0.00000 -1.03560 D27 -2.90525 0.00000 0.00000 -0.00056 -0.00056 -2.90581 D28 -2.89191 0.00001 0.00000 -0.00030 -0.00030 -2.89220 D29 1.97935 0.00002 0.00000 0.00007 0.00007 1.97942 D30 0.10969 0.00000 0.00000 -0.00048 -0.00048 0.10921 D31 0.02340 0.00000 0.00000 -0.00003 -0.00003 0.02337 D32 -3.12587 0.00000 0.00000 -0.00003 -0.00003 -3.12590 D33 -3.12942 0.00000 0.00000 0.00000 0.00000 -3.12941 D34 0.00450 0.00000 0.00000 0.00000 0.00000 0.00450 D35 0.69747 0.00000 0.00000 -0.00003 -0.00003 0.69744 D36 2.87511 0.00000 0.00000 0.00013 0.00013 2.87524 D37 -1.78181 0.00000 0.00000 0.00008 0.00008 -1.78173 D38 -2.34486 0.00001 0.00000 0.00017 0.00017 -2.34469 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000681 0.001800 YES RMS Displacement 0.000222 0.001200 YES Predicted change in Energy= 1.612226D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4596 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3685 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0878 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0837 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0827 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0845 -DE/DX = 0.0 ! ! R16 R(11,15) 2.1025 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0833 -DE/DX = 0.0 ! ! R18 R(14,15) 2.1598 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4519 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8147 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5217 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6629 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6002 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3603 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0394 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5744 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4486 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.5854 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0796 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.035 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.5007 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6827 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9647 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3496 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2214 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.8908 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8863 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.7904 -DE/DX = 0.0 ! ! A20 A(3,10,19) 121.3402 -DE/DX = 0.0 ! ! A21 A(7,10,19) 112.4696 -DE/DX = 0.0 ! ! A22 A(4,11,14) 123.9993 -DE/DX = 0.0 ! ! A23 A(4,11,15) 97.6467 -DE/DX = 0.0 ! ! A24 A(4,11,18) 122.2057 -DE/DX = 0.0 ! ! A25 A(14,11,18) 113.366 -DE/DX = 0.0 ! ! A26 A(15,11,18) 100.1366 -DE/DX = 0.0 ! ! A27 A(11,15,16) 121.374 -DE/DX = 0.0 ! ! A28 A(14,15,16) 113.8503 -DE/DX = 0.0 ! ! A29 A(15,16,17) 130.4629 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.8439 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.2434 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.4656 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.447 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0897 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.4877 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7918 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.2144 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.1719 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 173.1028 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.9118 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -6.9809 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 1.1762 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 174.0907 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -171.6694 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 1.245 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 160.3183 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) 2.7083 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -27.039 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 175.351 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.9619 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 178.6543 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -174.9157 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 5.7004 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) 21.5624 -DE/DX = 0.0 ! ! D26 D(3,4,11,15) -59.3353 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) -166.4586 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) -165.694 -DE/DX = 0.0 ! ! D29 D(5,4,11,15) 113.4083 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) 6.2849 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.3407 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -179.0993 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.3023 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.2577 -DE/DX = 0.0 ! ! D35 D(4,11,15,16) 39.9624 -DE/DX = 0.0 ! ! D36 D(18,11,15,16) 164.7316 -DE/DX = 0.0 ! ! D37 D(11,15,16,17) -102.0901 -DE/DX = 0.0 ! ! D38 D(14,15,16,17) -134.3506 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.800268 0.335559 -0.139845 2 6 0 -0.275793 0.064209 0.635960 3 6 0 -1.236345 1.101712 1.002268 4 6 0 -0.998944 2.451300 0.497591 5 6 0 0.163116 2.670308 -0.358105 6 6 0 1.027821 1.671309 -0.652190 7 1 0 -2.972219 1.501977 2.228263 8 1 0 1.521041 -0.437953 -0.405387 9 1 0 -0.462139 -0.939818 1.016005 10 6 0 -2.392351 0.776021 1.670388 11 6 0 -1.913622 3.449710 0.695759 12 1 0 0.310433 3.679771 -0.743063 13 1 0 1.902734 1.834182 -1.277767 14 1 0 -2.665068 3.437324 1.477675 15 8 0 -3.537066 2.540104 -0.282773 16 16 0 -3.800916 1.118799 -0.147923 17 8 0 -3.533383 0.039237 -1.040202 18 1 0 -1.868738 4.388937 0.157863 19 1 0 -2.597572 -0.241717 1.977578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354035 0.000000 3 C 2.457480 1.460567 0.000000 4 C 2.849536 2.498059 1.460291 0.000000 5 C 2.429950 2.823572 2.503918 1.459646 0.000000 6 C 1.448622 2.437521 2.861490 2.457267 1.353588 7 H 4.604359 3.445768 2.162529 2.791102 4.229022 8 H 1.090113 2.136629 3.457635 3.938716 3.392268 9 H 2.134537 1.089601 2.183444 3.472262 3.913073 10 C 3.696453 2.461003 1.374338 2.474590 3.772734 11 C 4.214425 3.761340 2.462874 1.368476 2.455798 12 H 3.433303 3.913778 3.476363 2.182391 1.090372 13 H 2.180864 3.397225 3.948277 3.457235 2.138026 14 H 4.924011 4.218416 2.778911 2.169972 3.457894 15 O 4.867537 4.196431 3.002269 2.656862 3.703239 16 S 4.667379 3.762064 2.810739 3.169116 4.262031 17 O 4.436100 3.663610 3.252217 3.821811 4.588235 18 H 4.862314 4.633500 3.452360 2.150905 2.710782 19 H 4.045003 2.698924 2.146851 3.463859 4.642920 6 7 8 9 10 6 C 0.000000 7 H 4.932140 0.000000 8 H 2.180175 5.557772 0.000000 9 H 3.438145 3.705730 2.491029 0.000000 10 C 4.230069 1.083735 4.593170 2.664215 0.000000 11 C 3.692122 2.694969 5.303146 4.634363 2.885774 12 H 2.134672 4.934305 4.305259 5.003179 4.643441 13 H 1.087817 6.013965 2.463602 4.306866 5.315927 14 H 4.614387 2.098403 6.007264 4.921932 2.682172 15 O 4.661488 2.775259 5.870972 4.822019 2.870052 16 S 4.886334 2.545550 5.550945 4.091463 2.325470 17 O 4.859917 3.624551 5.116434 3.823490 3.031848 18 H 4.053608 3.720049 5.925093 5.577684 3.951590 19 H 4.870198 1.801019 4.762354 2.443777 1.082716 11 12 13 14 15 11 C 0.000000 12 H 2.658864 0.000000 13 H 4.590132 2.495503 0.000000 14 H 1.084535 3.720762 5.570220 0.000000 15 O 2.102493 4.039054 5.574923 2.159760 0.000000 16 S 3.115578 4.880160 5.858323 3.050948 1.451864 17 O 4.155540 5.302518 5.729715 4.317485 2.613054 18 H 1.083280 2.462391 4.776171 1.811523 2.528965 19 H 3.967049 5.588958 5.929535 3.713462 3.705451 16 17 18 19 16 S 0.000000 17 O 1.425899 0.000000 18 H 3.810593 4.808981 0.000000 19 H 2.795854 3.172014 5.028471 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.515689 -1.170878 -0.231172 2 6 0 1.427913 -1.401946 0.541332 3 6 0 0.489646 -0.335280 0.880643 4 6 0 0.762665 0.998485 0.352458 5 6 0 1.935749 1.173686 -0.498274 6 6 0 2.778590 0.149141 -0.766838 7 1 0 -1.245044 0.129096 2.085523 8 1 0 3.219791 -1.966099 -0.476552 9 1 0 1.215038 -2.393884 0.938790 10 6 0 -0.678563 -0.620824 1.545894 11 6 0 -0.129455 2.021796 0.524752 12 1 0 2.109770 2.171885 -0.901046 13 1 0 3.661620 0.279388 -1.388643 14 1 0 -0.886612 2.042027 1.300975 15 8 0 -1.766930 1.132314 -0.448890 16 16 0 -2.065421 -0.279544 -0.289307 17 8 0 -1.817160 -1.381898 -1.159003 18 1 0 -0.058397 2.949300 -0.030389 19 1 0 -0.910107 -1.627407 1.870626 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6576400 0.8107976 0.6889035 ********************************************************************** 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 -- -1.16685 -1.09743 -1.08151 -1.01589 -0.98977 Alpha occ. eigenvalues -- -0.90294 -0.84633 -0.77304 -0.74641 -0.71334 Alpha occ. eigenvalues -- -0.63301 -0.61060 -0.59127 -0.56411 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51030 -0.49622 Alpha occ. eigenvalues -- -0.47865 -0.45413 -0.43961 -0.43349 -0.42442 Alpha occ. eigenvalues -- -0.39986 -0.37825 -0.34187 -0.31060 Alpha virt. eigenvalues -- -0.03547 -0.00813 0.02268 0.03183 0.04514 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14093 0.14311 0.15867 Alpha virt. eigenvalues -- 0.16929 0.18168 0.18730 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20816 0.21282 0.21434 0.21469 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28455 0.29399 Alpha virt. eigenvalues -- 0.30003 0.30518 0.33596 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16685 -1.09743 -1.08151 -1.01589 -0.98977 1 1 C 1S 0.01747 0.28028 -0.16923 0.37493 -0.15787 2 1PX -0.00949 -0.07617 0.03868 -0.01537 0.08769 3 1PY 0.00542 0.07249 -0.03897 0.06647 0.07891 4 1PZ 0.00376 0.03008 -0.01483 -0.00703 -0.07868 5 2 C 1S 0.03682 0.30307 -0.16215 0.15006 -0.36704 6 1PX -0.01455 0.00725 -0.01905 0.15421 0.04007 7 1PY 0.01572 0.10463 -0.04549 -0.00649 -0.01964 8 1PZ 0.00064 -0.03301 0.02462 -0.09602 -0.01964 9 3 C 1S 0.09732 0.38053 -0.12648 -0.27190 -0.31005 10 1PX -0.03427 0.03690 -0.04715 0.15040 0.04025 11 1PY 0.00678 0.03572 0.01155 -0.08264 0.18561 12 1PZ -0.00918 -0.04395 0.02568 -0.06007 -0.06056 13 4 C 1S 0.06824 0.38391 -0.10939 -0.27898 0.29197 14 1PX -0.02355 0.01064 -0.04874 0.16611 0.03752 15 1PY -0.01772 -0.05942 0.03621 -0.04589 0.19157 16 1PZ 0.00482 -0.00588 0.01389 -0.08306 -0.08856 17 5 C 1S 0.02357 0.30735 -0.15129 0.14478 0.38241 18 1PX -0.01037 -0.03228 -0.00483 0.13183 -0.03101 19 1PY -0.00768 -0.09037 0.05324 -0.10974 0.01346 20 1PZ 0.00675 0.04648 -0.01380 -0.05439 0.01744 21 6 C 1S 0.01507 0.27703 -0.16389 0.36620 0.17682 22 1PX -0.00852 -0.09263 0.04624 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0.00747 0.03342 0.04031 -0.03088 0.00264 43 16 S 1S 0.62510 -0.05915 0.05835 0.03926 -0.00586 44 1PX 0.12201 0.02340 0.01409 -0.03444 -0.01740 45 1PY 0.01081 0.16693 0.42127 0.08153 -0.00052 46 1PZ -0.18344 0.09979 0.09848 -0.05423 -0.04745 47 1D 0 -0.02556 -0.00851 -0.03374 -0.01126 -0.00119 48 1D+1 -0.01120 0.00766 0.00702 -0.00485 -0.00460 49 1D-1 0.04962 -0.02974 -0.05371 -0.00611 0.00756 50 1D+2 -0.08187 0.00798 -0.02460 -0.01972 -0.00526 51 1D-2 0.00392 0.01387 0.03387 0.00483 0.00161 52 17 O 1S 0.47502 -0.28166 -0.47910 -0.02385 0.05903 53 1PX -0.02951 0.02662 0.03269 -0.00837 -0.00905 54 1PY 0.22477 -0.07525 -0.09058 0.00981 0.01411 55 1PZ 0.14911 -0.05980 -0.10123 -0.01355 -0.00149 56 18 H 1S 0.01080 0.06886 -0.00166 -0.11764 0.14624 57 19 H 1S 0.03504 0.05693 -0.01686 -0.10548 -0.14021 6 7 8 9 10 O O O O O Eigenvalues -- -0.90294 -0.84633 -0.77304 -0.74641 -0.71334 1 1 C 1S 0.30193 0.27565 0.10348 -0.14680 0.19180 2 1PX -0.08462 0.16801 0.14117 -0.00148 0.04889 3 1PY -0.14293 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-0.15394 -0.22697 0.06320 -0.09170 24 1PZ 0.03404 -0.03767 0.02125 -0.05288 0.07412 25 7 H 1S -0.13516 0.20958 -0.07437 -0.10495 0.18001 26 8 H 1S 0.15055 0.18167 0.05575 -0.11084 0.16353 27 9 H 1S 0.11609 -0.07445 -0.25269 0.02456 -0.06668 28 10 C 1S -0.33196 0.31797 -0.16507 -0.09028 0.23976 29 1PX -0.02960 -0.09548 0.07809 0.16676 -0.10608 30 1PY 0.00325 0.02335 0.14303 -0.01675 0.00496 31 1PZ 0.01044 0.05887 -0.08022 -0.02332 0.13814 32 11 C 1S 0.36730 0.27443 -0.14998 0.12074 -0.20908 33 1PX 0.01721 -0.09135 0.02573 -0.14443 0.10418 34 1PY -0.00269 0.05762 -0.17512 0.07431 -0.11819 35 1PZ -0.00293 0.05001 0.04927 0.02345 -0.07163 36 12 H 1S -0.12570 -0.06552 -0.24986 -0.04256 0.05752 37 13 H 1S -0.12722 0.19354 0.05821 0.12454 -0.15388 38 14 H 1S 0.15467 0.19281 -0.06937 0.12476 -0.16430 39 15 O 1S 0.05738 -0.05201 -0.03159 0.41795 0.29734 40 1PX 0.03526 0.04912 -0.00432 0.07440 0.01838 41 1PY 0.03721 0.03399 -0.03250 0.25306 0.15723 42 1PZ 0.00898 0.05789 -0.01114 -0.02182 -0.04157 43 16 S 1S -0.04027 0.03299 -0.00692 -0.41626 -0.31023 44 1PX -0.01675 0.03055 0.00519 0.01560 0.02093 45 1PY 0.00275 -0.03438 0.01494 -0.00277 -0.00063 46 1PZ -0.05384 0.07903 -0.02598 -0.08781 -0.00341 47 1D 0 -0.00179 0.00711 -0.00204 -0.00190 0.00133 48 1D+1 -0.00519 0.00551 -0.00104 -0.00489 0.00107 49 1D-1 0.00823 0.00405 0.00035 0.01274 -0.00116 50 1D+2 -0.00410 0.01052 0.00028 -0.00765 -0.00642 51 1D-2 0.00227 -0.00063 0.00224 0.00006 -0.00124 52 17 O 1S 0.06576 -0.01848 -0.00131 0.40022 0.31373 53 1PX -0.00670 0.00849 0.00029 0.03155 0.03583 54 1PY 0.00566 -0.00716 0.00760 -0.14180 -0.15214 55 1PZ -0.01140 0.02219 -0.01047 -0.13647 -0.11194 56 18 H 1S 0.16778 0.13580 -0.17389 0.08563 -0.13447 57 19 H 1S -0.14839 0.15596 -0.17929 -0.06042 0.15028 11 12 13 14 15 O O O O O Eigenvalues -- -0.63301 -0.61060 -0.59127 -0.56411 -0.54223 1 1 C 1S 0.03723 -0.02564 0.18476 -0.01435 -0.02111 2 1PX 0.25914 -0.12191 0.10279 -0.04056 0.13840 3 1PY -0.22776 -0.24827 -0.12718 0.01213 -0.11640 4 1PZ -0.11131 0.14845 -0.04246 -0.07605 -0.02688 5 2 C 1S 0.00625 0.07845 -0.18115 0.00665 -0.00802 6 1PX -0.11176 0.19921 0.05135 -0.07865 -0.04884 7 1PY -0.22490 -0.20043 0.18745 -0.05298 -0.05409 8 1PZ 0.12766 -0.07264 -0.10221 -0.08101 0.08935 9 3 C 1S 0.10235 -0.02699 0.20188 -0.05870 0.02357 10 1PX -0.15141 -0.08167 -0.16010 -0.10874 0.12621 11 1PY -0.05270 0.27299 -0.03031 -0.07554 0.08716 12 1PZ 0.09876 -0.01187 0.05980 -0.20850 -0.02678 13 4 C 1S 0.09189 -0.02705 -0.21225 0.01086 0.06885 14 1PX -0.11652 -0.17187 0.10940 -0.11283 0.09391 15 1PY 0.15452 -0.16602 -0.14008 -0.01972 -0.13612 16 1PZ 0.02317 0.17013 -0.05936 -0.21460 0.02855 17 5 C 1S 0.00555 0.08366 0.17286 -0.01092 0.01849 18 1PX -0.00720 0.23845 0.00773 -0.08587 -0.04007 19 1PY 0.27421 0.02784 0.20120 -0.05560 0.01580 20 1PZ -0.07680 -0.16293 -0.07579 -0.05901 0.05479 21 6 C 1S 0.03862 -0.03063 -0.19099 0.01706 -0.01869 22 1PX 0.30362 -0.01612 -0.14043 -0.04010 0.10146 23 1PY -0.00756 0.30612 -0.03168 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0.05307 -0.02535 44 1PX -0.04381 -0.00848 -0.24925 -0.12890 0.11606 45 1PY 0.07945 -0.05551 -0.06341 -0.05517 -0.05347 46 1PZ 0.34093 -0.00651 0.24247 0.13910 -0.02367 47 1D 0 -0.04884 0.00613 -0.04647 -0.01250 0.00825 48 1D+1 0.01742 -0.00049 0.03379 0.02091 -0.01474 49 1D-1 0.01009 0.00270 0.02948 0.00893 0.02582 50 1D+2 -0.04058 0.00251 -0.05448 -0.01565 0.00857 51 1D-2 0.00600 -0.00169 -0.00105 -0.00287 -0.00701 52 17 O 1S 0.20941 -0.04081 0.06782 0.02798 -0.06075 53 1PX 0.03649 -0.03005 -0.24953 -0.14184 0.10624 54 1PY -0.37229 0.03593 -0.26999 -0.14120 0.12744 55 1PZ 0.02223 0.05642 0.17361 0.10499 0.08077 56 18 H 1S 0.01221 -0.01748 -0.18849 0.29772 -0.17243 57 19 H 1S 0.00474 0.02788 0.00637 -0.28418 -0.27253 21 22 23 24 25 O O O O O Eigenvalues -- -0.47865 -0.45413 -0.43961 -0.43349 -0.42442 1 1 C 1S -0.00162 0.03049 0.00689 0.01487 0.00817 2 1PX 0.11078 0.28671 -0.07780 0.02810 0.05019 3 1PY -0.03918 -0.07548 -0.01385 0.31428 0.07607 4 1PZ 0.32505 -0.08935 -0.24452 -0.01790 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0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.826398 Mulliken charges: 1 1 C -0.058247 2 C -0.243068 3 C 0.191653 4 C -0.142073 5 C -0.079212 6 C -0.209108 7 H 0.173333 8 H 0.142544 9 H 0.161789 10 C -0.529752 11 C -0.101248 12 H 0.143509 13 H 0.153608 14 H 0.151119 15 O -0.645505 16 S 1.191606 17 O -0.621974 18 H 0.147421 19 H 0.173602 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084297 2 C -0.081279 3 C 0.191653 4 C -0.142073 5 C 0.064297 6 C -0.055500 10 C -0.182817 11 C 0.197293 15 O -0.645505 16 S 1.191606 17 O -0.621974 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4341 Y= 1.3992 Z= 2.4970 Tot= 2.8950 N-N= 3.410677440266D+02 E-N=-6.107156621283D+02 KE=-3.438859477776D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166850 -0.910262 2 O -1.097434 -1.073435 3 O -1.081509 -0.901365 4 O -1.015894 -1.014783 5 O -0.989767 -1.004418 6 O -0.902938 -0.910538 7 O -0.846332 -0.860955 8 O -0.773041 -0.778211 9 O -0.746414 -0.663296 10 O -0.713345 -0.678488 11 O -0.633006 -0.623530 12 O -0.610603 -0.581171 13 O -0.591271 -0.608790 14 O -0.564112 -0.457103 15 O -0.542231 -0.411942 16 O -0.534577 -0.438523 17 O -0.527144 -0.524049 18 O -0.517146 -0.439586 19 O -0.510300 -0.510684 20 O -0.496224 -0.483924 21 O -0.478649 -0.444130 22 O -0.454135 -0.442659 23 O -0.439607 -0.332789 24 O -0.433495 -0.429725 25 O -0.424421 -0.287606 26 O -0.399855 -0.381475 27 O -0.378254 -0.372085 28 O -0.341865 -0.293186 29 O -0.310604 -0.335590 30 V -0.035474 -0.293145 31 V -0.008127 -0.172553 32 V 0.022679 -0.138812 33 V 0.031828 -0.272297 34 V 0.045138 -0.197202 35 V 0.093209 -0.224237 36 V 0.104187 -0.046733 37 V 0.140928 -0.216692 38 V 0.143110 -0.210911 39 V 0.158666 -0.229719 40 V 0.169285 -0.198195 41 V 0.181676 -0.213892 42 V 0.187298 -0.207653 43 V 0.193697 -0.211943 44 V 0.206808 -0.223418 45 V 0.208159 -0.236803 46 V 0.212816 -0.253407 47 V 0.214341 -0.248342 48 V 0.214694 -0.242186 49 V 0.223189 -0.221073 50 V 0.224977 -0.220831 51 V 0.226759 -0.233541 52 V 0.233128 -0.242238 53 V 0.284552 -0.064593 54 V 0.293988 -0.120916 55 V 0.300033 -0.096031 56 V 0.305179 -0.103161 57 V 0.335958 -0.038821 Total kinetic energy from orbitals=-3.438859477776D+01 1|1| IMPERIAL COLLEGE-CHWS-290|FTS|RPM6|ZDO|C8H8O2S1|HNT14|05-Mar-2018 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine pop=full gfprint||Title Card Required||0,1|C,0.800268248,0. 3355586709,-0.1398451659|C,-0.2757925477,0.0642088667,0.6359598864|C,- 1.2363453765,1.1017115328,1.0022683016|C,-0.9989442373,2.4513004996,0. 4975912702|C,0.1631162903,2.6703080803,-0.3581053681|C,1.0278212618,1. 6713089565,-0.6521901399|H,-2.9722189079,1.5019767174,2.2282627067|H,1 .5210412099,-0.4379533297,-0.4053871943|H,-0.4621385932,-0.939818413,1 .0160053942|C,-2.3923506123,0.7760214445,1.6703881155|C,-1.9136223102, 3.4497098855,0.6957594639|H,0.3104326973,3.6797714222,-0.7430631942|H, 1.9027341803,1.8341817774,-1.2777672385|H,-2.6650683028,3.4373244916,1 .4776754909|O,-3.5370663372,2.5401041987,-0.2827728276|S,-3.800916015, 1.1187989357,-0.1479234516|O,-3.5333827471,0.0392369836,-1.040201912|H ,-1.8687375698,4.3889370734,0.1578630719|H,-2.5975723508,-0.2417167541 ,1.9775784408||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0054083|RMSD=6 .293e-009|RMSF=1.664e-005|Dipole=0.1652761,0.5357613,0.9914311|PG=C01 [X(C8H8O2S1)]||@ Spring appears, and we are once more children. -- Anonymous Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 05 16:25:12 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\Xylylene SO2- Product 1 ENDO\hnt14_tsPM6FINAL.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.800268248,0.3355586709,-0.1398451659 C,0,-0.2757925477,0.0642088667,0.6359598864 C,0,-1.2363453765,1.1017115328,1.0022683016 C,0,-0.9989442373,2.4513004996,0.4975912702 C,0,0.1631162903,2.6703080803,-0.3581053681 C,0,1.0278212618,1.6713089565,-0.6521901399 H,0,-2.9722189079,1.5019767174,2.2282627067 H,0,1.5210412099,-0.4379533297,-0.4053871943 H,0,-0.4621385932,-0.939818413,1.0160053942 C,0,-2.3923506123,0.7760214445,1.6703881155 C,0,-1.9136223102,3.4497098855,0.6957594639 H,0,0.3104326973,3.6797714222,-0.7430631942 H,0,1.9027341803,1.8341817774,-1.2777672385 H,0,-2.6650683028,3.4373244916,1.4776754909 O,0,-3.5370663372,2.5401041987,-0.2827728276 S,0,-3.800916015,1.1187989357,-0.1479234516 O,0,-3.5333827471,0.0392369836,-1.040201912 H,0,-1.8687375698,4.3889370734,0.1578630719 H,0,-2.5975723508,-0.2417167541,1.9775784408 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4486 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4606 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0896 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4603 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3743 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4596 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3685 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3536 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0904 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0878 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0837 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.0827 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0845 calculate D2E/DX2 analytically ! ! R16 R(11,15) 2.1025 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0833 calculate D2E/DX2 analytically ! ! R18 R(14,15) 2.1598 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4519 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4259 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8147 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5217 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6629 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6002 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3603 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0394 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5744 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4486 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.5854 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.0796 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.035 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.5007 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6827 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.9647 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3496 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.2214 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.8908 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8863 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 122.7904 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 121.3402 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 112.4696 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 123.9993 calculate D2E/DX2 analytically ! ! A23 A(4,11,15) 97.6467 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 122.2057 calculate D2E/DX2 analytically ! ! A25 A(14,11,18) 113.366 calculate D2E/DX2 analytically ! ! A26 A(15,11,18) 100.1366 calculate D2E/DX2 analytically ! ! A27 A(11,15,16) 121.374 calculate D2E/DX2 analytically ! ! A28 A(14,15,16) 113.8503 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 130.4629 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.8439 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.2434 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.4656 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.447 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0897 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.4877 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.7918 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.2144 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.1719 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 173.1028 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.9118 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -6.9809 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 1.1762 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 174.0907 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -171.6694 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 1.245 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 160.3183 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) 2.7083 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -27.039 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 175.351 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -1.9619 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 178.6543 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -174.9157 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 5.7004 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) 21.5624 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,15) -59.3353 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) -166.4586 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) -165.694 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,15) 113.4083 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) 6.2849 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.3407 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -179.0993 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.3023 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.2577 calculate D2E/DX2 analytically ! ! D35 D(4,11,15,16) 39.9624 calculate D2E/DX2 analytically ! ! D36 D(18,11,15,16) 164.7316 calculate D2E/DX2 analytically ! ! D37 D(11,15,16,17) -102.0901 calculate D2E/DX2 analytically ! ! D38 D(14,15,16,17) -134.3506 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.800268 0.335559 -0.139845 2 6 0 -0.275793 0.064209 0.635960 3 6 0 -1.236345 1.101712 1.002268 4 6 0 -0.998944 2.451300 0.497591 5 6 0 0.163116 2.670308 -0.358105 6 6 0 1.027821 1.671309 -0.652190 7 1 0 -2.972219 1.501977 2.228263 8 1 0 1.521041 -0.437953 -0.405387 9 1 0 -0.462139 -0.939818 1.016005 10 6 0 -2.392351 0.776021 1.670388 11 6 0 -1.913622 3.449710 0.695759 12 1 0 0.310433 3.679771 -0.743063 13 1 0 1.902734 1.834182 -1.277767 14 1 0 -2.665068 3.437324 1.477675 15 8 0 -3.537066 2.540104 -0.282773 16 16 0 -3.800916 1.118799 -0.147923 17 8 0 -3.533383 0.039237 -1.040202 18 1 0 -1.868738 4.388937 0.157863 19 1 0 -2.597572 -0.241717 1.977578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354035 0.000000 3 C 2.457480 1.460567 0.000000 4 C 2.849536 2.498059 1.460291 0.000000 5 C 2.429950 2.823572 2.503918 1.459646 0.000000 6 C 1.448622 2.437521 2.861490 2.457267 1.353588 7 H 4.604359 3.445768 2.162529 2.791102 4.229022 8 H 1.090113 2.136629 3.457635 3.938716 3.392268 9 H 2.134537 1.089601 2.183444 3.472262 3.913073 10 C 3.696453 2.461003 1.374338 2.474590 3.772734 11 C 4.214425 3.761340 2.462874 1.368476 2.455798 12 H 3.433303 3.913778 3.476363 2.182391 1.090372 13 H 2.180864 3.397225 3.948277 3.457235 2.138026 14 H 4.924011 4.218416 2.778911 2.169972 3.457894 15 O 4.867537 4.196431 3.002269 2.656862 3.703239 16 S 4.667379 3.762064 2.810739 3.169116 4.262031 17 O 4.436100 3.663610 3.252217 3.821811 4.588235 18 H 4.862314 4.633500 3.452360 2.150905 2.710782 19 H 4.045003 2.698924 2.146851 3.463859 4.642920 6 7 8 9 10 6 C 0.000000 7 H 4.932140 0.000000 8 H 2.180175 5.557772 0.000000 9 H 3.438145 3.705730 2.491029 0.000000 10 C 4.230069 1.083735 4.593170 2.664215 0.000000 11 C 3.692122 2.694969 5.303146 4.634363 2.885774 12 H 2.134672 4.934305 4.305259 5.003179 4.643441 13 H 1.087817 6.013965 2.463602 4.306866 5.315927 14 H 4.614387 2.098403 6.007264 4.921932 2.682172 15 O 4.661488 2.775259 5.870972 4.822019 2.870052 16 S 4.886334 2.545550 5.550945 4.091463 2.325470 17 O 4.859917 3.624551 5.116434 3.823490 3.031848 18 H 4.053608 3.720049 5.925093 5.577684 3.951590 19 H 4.870198 1.801019 4.762354 2.443777 1.082716 11 12 13 14 15 11 C 0.000000 12 H 2.658864 0.000000 13 H 4.590132 2.495503 0.000000 14 H 1.084535 3.720762 5.570220 0.000000 15 O 2.102493 4.039054 5.574923 2.159760 0.000000 16 S 3.115578 4.880160 5.858323 3.050948 1.451864 17 O 4.155540 5.302518 5.729715 4.317485 2.613054 18 H 1.083280 2.462391 4.776171 1.811523 2.528965 19 H 3.967049 5.588958 5.929535 3.713462 3.705451 16 17 18 19 16 S 0.000000 17 O 1.425899 0.000000 18 H 3.810593 4.808981 0.000000 19 H 2.795854 3.172014 5.028471 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.515689 -1.170878 -0.231172 2 6 0 1.427913 -1.401946 0.541332 3 6 0 0.489646 -0.335280 0.880643 4 6 0 0.762665 0.998485 0.352458 5 6 0 1.935749 1.173686 -0.498274 6 6 0 2.778590 0.149141 -0.766838 7 1 0 -1.245044 0.129096 2.085523 8 1 0 3.219791 -1.966099 -0.476552 9 1 0 1.215038 -2.393884 0.938790 10 6 0 -0.678563 -0.620824 1.545894 11 6 0 -0.129455 2.021796 0.524752 12 1 0 2.109770 2.171885 -0.901046 13 1 0 3.661620 0.279388 -1.388643 14 1 0 -0.886612 2.042027 1.300975 15 8 0 -1.766930 1.132314 -0.448890 16 16 0 -2.065421 -0.279544 -0.289307 17 8 0 -1.817160 -1.381898 -1.159003 18 1 0 -0.058397 2.949300 -0.030389 19 1 0 -0.910107 -1.627407 1.870626 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6576400 0.8107976 0.6889035 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 4.753963150431 -2.212639197568 -0.436850945571 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.698363809012 -2.649294799304 1.022968542287 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 0.925295933218 -0.633586665697 1.664173912533 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.441228269164 1.886864022152 0.666048489261 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 3.658035291770 2.217944747602 -0.941602148159 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 5.250774656322 0.281835836873 -1.449113610109 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -2.352792987003 0.243956724754 3.941068206132 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 6.084522666050 -3.715388883886 -0.900552499674 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 2.296089111453 -4.523786054007 1.774056887584 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -1.282298443666 -1.173188269316 2.921316190641 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -0.244634704380 3.820640216411 0.991637952112 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 3.986888360629 4.104268302585 -1.702730917390 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 6.919458543844 0.527966302387 -2.624155023829 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -1.675453115911 3.858871602120 2.458486535847 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O15 Shell 15 SP 6 bf 39 - 42 -3.339013287559 2.139764264117 -0.848278485312 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom S16 Shell 16 SPD 6 bf 43 - 51 -3.903080711733 -0.528262523365 -0.546710744473 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O17 Shell 17 SP 6 bf 52 - 55 -3.433934497181 -2.611408968867 -2.190198552681 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -0.110353861530 5.573369092357 -0.057426614430 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 -1.719852823109 -3.075354421380 3.534971343295 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 341.0677440266 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\Xylylene SO2- Product 1 ENDO\hnt14_tsPM6FINAL.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) = -0.540826761051E-02 A.U. after 2 cycles NFock= 1 Conv=0.94D-09 -V/T= 0.9998 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=3.02D-01 Max=4.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.74D-02 Max=8.74D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.71D-02 Max=2.46D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.80D-03 Max=6.76D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.34D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.81D-04 Max=3.15D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=9.91D-05 Max=9.22D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.75D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.28D-06 Max=1.00D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=2.41D-06 Max=2.62D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=6.33D-07 Max=5.58D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.27D-07 Max=9.94D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.43D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.31D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 106.49 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 -- -1.16685 -1.09743 -1.08151 -1.01589 -0.98977 Alpha occ. eigenvalues -- -0.90294 -0.84633 -0.77304 -0.74641 -0.71334 Alpha occ. eigenvalues -- -0.63301 -0.61060 -0.59127 -0.56411 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51030 -0.49622 Alpha occ. eigenvalues -- -0.47865 -0.45413 -0.43961 -0.43349 -0.42442 Alpha occ. eigenvalues -- -0.39986 -0.37825 -0.34187 -0.31060 Alpha virt. eigenvalues -- -0.03547 -0.00813 0.02268 0.03183 0.04514 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14093 0.14311 0.15867 Alpha virt. eigenvalues -- 0.16929 0.18168 0.18730 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20816 0.21282 0.21434 0.21469 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28455 0.29399 Alpha virt. eigenvalues -- 0.30003 0.30518 0.33596 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16685 -1.09743 -1.08151 -1.01589 -0.98977 1 1 C 1S 0.01747 0.28028 -0.16923 0.37493 -0.15787 2 1PX -0.00949 -0.07617 0.03868 -0.01537 0.08769 3 1PY 0.00542 0.07249 -0.03897 0.06647 0.07891 4 1PZ 0.00376 0.03008 -0.01483 -0.00703 -0.07868 5 2 C 1S 0.03682 0.30307 -0.16215 0.15006 -0.36704 6 1PX -0.01455 0.00725 -0.01905 0.15421 0.04007 7 1PY 0.01572 0.10463 -0.04549 -0.00649 -0.01964 8 1PZ 0.00064 -0.03301 0.02462 -0.09602 -0.01964 9 3 C 1S 0.09732 0.38053 -0.12648 -0.27190 -0.31005 10 1PX -0.03427 0.03690 -0.04715 0.15040 0.04025 11 1PY 0.00678 0.03572 0.01155 -0.08264 0.18561 12 1PZ -0.00918 -0.04395 0.02568 -0.06007 -0.06056 13 4 C 1S 0.06824 0.38391 -0.10939 -0.27898 0.29197 14 1PX -0.02355 0.01064 -0.04874 0.16611 0.03752 15 1PY -0.01772 -0.05942 0.03621 -0.04589 0.19157 16 1PZ 0.00482 -0.00588 0.01389 -0.08306 -0.08856 17 5 C 1S 0.02357 0.30735 -0.15129 0.14478 0.38241 18 1PX -0.01037 -0.03228 -0.00483 0.13183 -0.03101 19 1PY -0.00768 -0.09037 0.05324 -0.10974 0.01346 20 1PZ 0.00675 0.04648 -0.01380 -0.05439 0.01744 21 6 C 1S 0.01507 0.27703 -0.16389 0.36620 0.17682 22 1PX -0.00852 -0.09263 0.04624 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0.00747 0.03342 0.04031 -0.03088 0.00264 43 16 S 1S 0.62510 -0.05915 0.05835 0.03926 -0.00586 44 1PX 0.12201 0.02340 0.01409 -0.03444 -0.01740 45 1PY 0.01081 0.16693 0.42127 0.08153 -0.00052 46 1PZ -0.18344 0.09979 0.09848 -0.05423 -0.04745 47 1D 0 -0.02556 -0.00851 -0.03374 -0.01126 -0.00119 48 1D+1 -0.01120 0.00766 0.00702 -0.00485 -0.00460 49 1D-1 0.04962 -0.02974 -0.05371 -0.00611 0.00756 50 1D+2 -0.08187 0.00798 -0.02460 -0.01972 -0.00526 51 1D-2 0.00392 0.01387 0.03387 0.00483 0.00161 52 17 O 1S 0.47502 -0.28166 -0.47910 -0.02385 0.05903 53 1PX -0.02951 0.02662 0.03269 -0.00837 -0.00905 54 1PY 0.22477 -0.07525 -0.09058 0.00981 0.01411 55 1PZ 0.14911 -0.05980 -0.10123 -0.01355 -0.00149 56 18 H 1S 0.01080 0.06886 -0.00166 -0.11764 0.14624 57 19 H 1S 0.03504 0.05693 -0.01686 -0.10548 -0.14021 6 7 8 9 10 O O O O O Eigenvalues -- -0.90294 -0.84633 -0.77304 -0.74641 -0.71334 1 1 C 1S 0.30193 0.27565 0.10348 -0.14680 0.19180 2 1PX -0.08462 0.16801 0.14117 -0.00148 0.04889 3 1PY -0.14293 0.05065 0.14543 0.10897 -0.12680 4 1PZ 0.09579 -0.12549 -0.13063 -0.02704 0.00517 5 2 C 1S 0.28025 -0.19860 -0.29887 0.04896 -0.12704 6 1PX 0.16267 0.12116 0.01991 -0.15545 0.18484 7 1PY -0.05310 -0.07508 0.18801 0.06589 -0.06198 8 1PZ -0.08802 -0.06443 -0.06074 0.09167 -0.09869 9 3 C 1S -0.13618 -0.18338 0.20356 0.16186 -0.13082 10 1PX 0.14825 -0.22230 0.01399 0.04675 -0.09434 11 1PY 0.01977 -0.00038 0.30600 -0.10000 0.13125 12 1PZ -0.08513 0.12749 -0.08081 0.02867 0.05406 13 4 C 1S 0.10878 -0.19996 0.21733 -0.14611 0.16041 14 1PX -0.13707 -0.17435 -0.10164 -0.08222 0.11976 15 1PY 0.14116 0.14446 -0.25718 -0.06339 0.03448 16 1PZ 0.04171 0.06550 0.14591 0.06736 -0.08916 17 5 C 1S -0.30086 -0.17136 -0.28634 -0.07352 0.10646 18 1PX -0.13932 0.14443 -0.05282 0.15112 -0.18569 19 1PY 0.06893 -0.04312 -0.17301 -0.07637 0.08886 20 1PZ 0.07014 -0.08817 0.08589 -0.08117 0.10131 21 6 C 1S -0.26359 0.30224 0.10913 0.16778 -0.18828 22 1PX 0.03381 0.11955 0.06547 0.05363 -0.07105 23 1PY -0.20569 -0.15394 -0.22697 0.06320 -0.09170 24 1PZ 0.03404 -0.03767 0.02125 -0.05288 0.07412 25 7 H 1S -0.13516 0.20958 -0.07437 -0.10495 0.18001 26 8 H 1S 0.15055 0.18167 0.05575 -0.11084 0.16353 27 9 H 1S 0.11609 -0.07445 -0.25269 0.02456 -0.06668 28 10 C 1S -0.33196 0.31797 -0.16507 -0.09028 0.23976 29 1PX -0.02960 -0.09548 0.07809 0.16676 -0.10608 30 1PY 0.00325 0.02335 0.14303 -0.01675 0.00496 31 1PZ 0.01044 0.05887 -0.08022 -0.02332 0.13814 32 11 C 1S 0.36730 0.27443 -0.14998 0.12074 -0.20908 33 1PX 0.01721 -0.09135 0.02573 -0.14443 0.10418 34 1PY -0.00269 0.05762 -0.17512 0.07431 -0.11819 35 1PZ -0.00293 0.05001 0.04927 0.02345 -0.07163 36 12 H 1S -0.12570 -0.06552 -0.24986 -0.04256 0.05752 37 13 H 1S -0.12722 0.19354 0.05821 0.12454 -0.15388 38 14 H 1S 0.15467 0.19281 -0.06937 0.12476 -0.16430 39 15 O 1S 0.05738 -0.05201 -0.03159 0.41795 0.29734 40 1PX 0.03526 0.04912 -0.00432 0.07440 0.01838 41 1PY 0.03721 0.03399 -0.03250 0.25306 0.15723 42 1PZ 0.00898 0.05789 -0.01114 -0.02182 -0.04157 43 16 S 1S -0.04027 0.03299 -0.00692 -0.41626 -0.31023 44 1PX -0.01675 0.03055 0.00519 0.01560 0.02093 45 1PY 0.00275 -0.03438 0.01494 -0.00277 -0.00063 46 1PZ -0.05384 0.07903 -0.02598 -0.08781 -0.00341 47 1D 0 -0.00179 0.00711 -0.00204 -0.00190 0.00133 48 1D+1 -0.00519 0.00551 -0.00104 -0.00489 0.00107 49 1D-1 0.00823 0.00405 0.00035 0.01274 -0.00116 50 1D+2 -0.00410 0.01052 0.00028 -0.00765 -0.00642 51 1D-2 0.00227 -0.00063 0.00224 0.00006 -0.00124 52 17 O 1S 0.06576 -0.01848 -0.00131 0.40022 0.31373 53 1PX -0.00670 0.00849 0.00029 0.03155 0.03583 54 1PY 0.00566 -0.00716 0.00760 -0.14180 -0.15214 55 1PZ -0.01140 0.02219 -0.01047 -0.13647 -0.11194 56 18 H 1S 0.16778 0.13580 -0.17389 0.08563 -0.13447 57 19 H 1S -0.14839 0.15596 -0.17929 -0.06042 0.15028 11 12 13 14 15 O O O O O Eigenvalues -- -0.63301 -0.61060 -0.59127 -0.56411 -0.54223 1 1 C 1S 0.03723 -0.02564 0.18476 -0.01435 -0.02111 2 1PX 0.25914 -0.12191 0.10279 -0.04056 0.13840 3 1PY -0.22776 -0.24827 -0.12718 0.01213 -0.11640 4 1PZ -0.11131 0.14845 -0.04246 -0.07605 -0.02688 5 2 C 1S 0.00625 0.07845 -0.18115 0.00665 -0.00802 6 1PX -0.11176 0.19921 0.05135 -0.07865 -0.04884 7 1PY -0.22490 -0.20043 0.18745 -0.05298 -0.05409 8 1PZ 0.12766 -0.07264 -0.10221 -0.08101 0.08935 9 3 C 1S 0.10235 -0.02699 0.20188 -0.05870 0.02357 10 1PX -0.15141 -0.08167 -0.16010 -0.10874 0.12621 11 1PY -0.05270 0.27299 -0.03031 -0.07554 0.08716 12 1PZ 0.09876 -0.01187 0.05980 -0.20850 -0.02678 13 4 C 1S 0.09189 -0.02705 -0.21225 0.01086 0.06885 14 1PX -0.11652 -0.17187 0.10940 -0.11283 0.09391 15 1PY 0.15452 -0.16602 -0.14008 -0.01972 -0.13612 16 1PZ 0.02317 0.17013 -0.05936 -0.21460 0.02855 17 5 C 1S 0.00555 0.08366 0.17286 -0.01092 0.01849 18 1PX -0.00720 0.23845 0.00773 -0.08587 -0.04007 19 1PY 0.27421 0.02784 0.20120 -0.05560 0.01580 20 1PZ -0.07680 -0.16293 -0.07579 -0.05901 0.05479 21 6 C 1S 0.03862 -0.03063 -0.19099 0.01706 -0.01869 22 1PX 0.30362 -0.01612 -0.14043 -0.04010 0.10146 23 1PY -0.00756 0.30612 -0.03168 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0.05307 -0.02535 44 1PX -0.04381 -0.00848 -0.24925 -0.12890 0.11606 45 1PY 0.07945 -0.05551 -0.06341 -0.05517 -0.05347 46 1PZ 0.34093 -0.00651 0.24247 0.13910 -0.02367 47 1D 0 -0.04884 0.00613 -0.04647 -0.01250 0.00825 48 1D+1 0.01742 -0.00049 0.03379 0.02091 -0.01474 49 1D-1 0.01009 0.00270 0.02948 0.00893 0.02582 50 1D+2 -0.04058 0.00251 -0.05448 -0.01565 0.00857 51 1D-2 0.00600 -0.00169 -0.00105 -0.00287 -0.00701 52 17 O 1S 0.20941 -0.04081 0.06782 0.02798 -0.06075 53 1PX 0.03649 -0.03005 -0.24953 -0.14184 0.10624 54 1PY -0.37229 0.03593 -0.26999 -0.14120 0.12744 55 1PZ 0.02223 0.05642 0.17361 0.10499 0.08077 56 18 H 1S 0.01221 -0.01748 -0.18849 0.29772 -0.17243 57 19 H 1S 0.00474 0.02788 0.00637 -0.28418 -0.27253 21 22 23 24 25 O O O O O Eigenvalues -- -0.47865 -0.45413 -0.43961 -0.43349 -0.42442 1 1 C 1S -0.00162 0.03049 0.00689 0.01487 0.00817 2 1PX 0.11078 0.28671 -0.07780 0.02810 0.05019 3 1PY -0.03918 -0.07548 -0.01385 0.31428 0.07607 4 1PZ 0.32505 -0.08935 -0.24452 -0.01790 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0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.826398 Mulliken charges: 1 1 C -0.058247 2 C -0.243068 3 C 0.191653 4 C -0.142073 5 C -0.079211 6 C -0.209108 7 H 0.173333 8 H 0.142544 9 H 0.161789 10 C -0.529752 11 C -0.101248 12 H 0.143509 13 H 0.153608 14 H 0.151119 15 O -0.645505 16 S 1.191606 17 O -0.621974 18 H 0.147421 19 H 0.173602 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084297 2 C -0.081279 3 C 0.191653 4 C -0.142073 5 C 0.064297 6 C -0.055500 10 C -0.182817 11 C 0.197293 15 O -0.645505 16 S 1.191606 17 O -0.621974 APT charges: 1 1 C 0.092359 2 C -0.377414 3 C 0.422063 4 C -0.389632 5 C 0.002423 6 C -0.389024 7 H 0.186411 8 H 0.172862 9 H 0.181022 10 C -0.820472 11 C 0.035874 12 H 0.161254 13 H 0.194642 14 H 0.133623 15 O -0.518891 16 S 1.084075 17 O -0.584956 18 H 0.187625 19 H 0.226147 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.265221 2 C -0.196392 3 C 0.422063 4 C -0.389632 5 C 0.163677 6 C -0.194382 10 C -0.407914 11 C 0.357122 15 O -0.518891 16 S 1.084075 17 O -0.584956 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4341 Y= 1.3992 Z= 2.4970 Tot= 2.8950 N-N= 3.410677440266D+02 E-N=-6.107156621259D+02 KE=-3.438859478003D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166850 -0.910262 2 O -1.097434 -1.073435 3 O -1.081509 -0.901365 4 O -1.015894 -1.014783 5 O -0.989767 -1.004418 6 O -0.902938 -0.910538 7 O -0.846332 -0.860955 8 O -0.773041 -0.778211 9 O -0.746414 -0.663296 10 O -0.713345 -0.678488 11 O -0.633006 -0.623530 12 O -0.610603 -0.581171 13 O -0.591271 -0.608790 14 O -0.564112 -0.457103 15 O -0.542231 -0.411942 16 O -0.534577 -0.438523 17 O -0.527144 -0.524049 18 O -0.517146 -0.439586 19 O -0.510300 -0.510684 20 O -0.496224 -0.483924 21 O -0.478649 -0.444130 22 O -0.454135 -0.442659 23 O -0.439607 -0.332789 24 O -0.433495 -0.429725 25 O -0.424421 -0.287606 26 O -0.399855 -0.381475 27 O -0.378254 -0.372085 28 O -0.341865 -0.293186 29 O -0.310604 -0.335590 30 V -0.035474 -0.293145 31 V -0.008127 -0.172553 32 V 0.022679 -0.138812 33 V 0.031828 -0.272297 34 V 0.045138 -0.197202 35 V 0.093209 -0.224237 36 V 0.104187 -0.046733 37 V 0.140928 -0.216692 38 V 0.143110 -0.210911 39 V 0.158666 -0.229719 40 V 0.169285 -0.198195 41 V 0.181676 -0.213892 42 V 0.187298 -0.207653 43 V 0.193697 -0.211943 44 V 0.206808 -0.223418 45 V 0.208159 -0.236803 46 V 0.212816 -0.253407 47 V 0.214341 -0.248342 48 V 0.214694 -0.242186 49 V 0.223189 -0.221073 50 V 0.224977 -0.220831 51 V 0.226759 -0.233541 52 V 0.233128 -0.242238 53 V 0.284552 -0.064593 54 V 0.293988 -0.120916 55 V 0.300033 -0.096031 56 V 0.305179 -0.103161 57 V 0.335958 -0.038821 Total kinetic energy from orbitals=-3.438859478003D+01 Exact polarizability: 132.311 -0.495 127.154 -18.873 -2.738 60.002 Approx polarizability: 99.518 -5.252 124.271 -19.001 1.585 50.922 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 --- -334.4015 -1.0629 -0.4712 -0.0114 1.0313 1.1286 Low frequencies --- 2.0107 63.4965 84.1812 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2463888 16.0702761 44.7116964 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 -- -334.4015 63.4965 84.1812 Red. masses -- 7.0697 7.4426 5.2906 Frc consts -- 0.4658 0.0177 0.0221 IR Inten -- 32.7845 1.6155 0.0353 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 0.12 0.06 0.00 0.22 0.04 0.20 2 6 0.01 -0.02 -0.02 0.03 -0.01 -0.15 0.20 0.02 0.17 3 6 0.00 0.00 0.06 0.03 -0.02 -0.10 0.06 -0.05 -0.01 4 6 0.03 0.07 0.04 0.06 0.01 -0.02 -0.01 -0.06 -0.08 5 6 0.05 0.01 -0.01 0.16 0.09 0.15 -0.06 -0.07 -0.16 6 6 0.00 0.00 -0.02 0.21 0.11 0.18 0.06 -0.01 -0.01 7 1 -0.03 0.04 -0.06 0.07 -0.06 -0.03 -0.01 -0.10 -0.09 8 1 0.00 -0.01 -0.02 0.13 0.07 -0.01 0.34 0.10 0.38 9 1 0.00 -0.02 -0.02 -0.04 -0.05 -0.29 0.30 0.05 0.31 10 6 0.22 0.01 0.26 0.03 -0.04 -0.10 0.05 -0.08 -0.05 11 6 0.32 0.17 0.22 0.01 -0.02 -0.07 0.01 -0.06 -0.03 12 1 0.05 0.00 -0.02 0.21 0.12 0.26 -0.18 -0.11 -0.32 13 1 0.00 -0.04 -0.04 0.30 0.18 0.32 0.03 -0.01 -0.04 14 1 -0.05 0.00 -0.14 -0.04 -0.05 -0.12 0.09 -0.04 0.05 15 8 -0.30 -0.10 -0.15 0.08 -0.04 -0.14 -0.11 0.04 0.13 16 16 -0.09 -0.01 -0.13 -0.10 0.02 0.04 -0.08 0.02 0.00 17 8 -0.03 -0.05 -0.02 -0.42 -0.14 0.16 -0.17 0.14 -0.16 18 1 0.44 0.26 0.40 0.04 0.00 -0.04 -0.04 -0.06 -0.05 19 1 0.15 0.02 0.25 0.03 -0.06 -0.15 0.08 -0.09 -0.04 4 5 6 A A A Frequencies -- 115.2381 176.8893 224.1325 Red. masses -- 6.5550 8.9168 4.8711 Frc consts -- 0.0513 0.1644 0.1442 IR Inten -- 2.6463 1.3491 19.3029 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 -0.02 -0.14 -0.03 -0.08 -0.02 -0.03 -0.09 2 6 0.10 0.03 0.15 -0.06 0.08 0.07 0.04 -0.06 -0.03 3 6 0.03 -0.02 0.13 0.03 0.15 0.10 0.07 -0.05 0.12 4 6 -0.03 -0.01 0.13 0.08 0.11 0.06 -0.07 -0.07 -0.01 5 6 -0.16 0.01 -0.05 0.11 0.05 0.09 -0.02 -0.01 0.08 6 6 -0.19 0.02 -0.17 -0.03 -0.04 -0.02 0.02 0.03 0.06 7 1 -0.08 -0.12 0.01 -0.01 0.20 0.00 0.14 -0.01 0.19 8 1 0.01 0.08 -0.03 -0.27 -0.11 -0.19 -0.08 -0.03 -0.24 9 1 0.25 0.06 0.29 -0.09 0.10 0.12 0.03 -0.08 -0.09 10 6 0.02 -0.08 0.06 0.01 0.16 0.08 0.20 -0.03 0.31 11 6 -0.04 -0.03 0.19 0.03 0.11 -0.09 -0.20 -0.15 -0.20 12 1 -0.25 0.00 -0.11 0.24 0.07 0.18 0.00 0.03 0.16 13 1 -0.32 0.01 -0.36 -0.04 -0.10 -0.05 0.08 0.10 0.16 14 1 -0.02 -0.08 0.20 0.03 0.19 -0.09 -0.15 -0.06 -0.15 15 8 0.28 0.01 -0.18 0.10 -0.16 0.18 -0.05 0.06 -0.11 16 16 0.08 0.07 -0.10 0.10 -0.18 0.03 0.02 0.06 -0.01 17 8 -0.21 -0.10 0.04 -0.30 0.05 -0.38 -0.01 0.11 -0.06 18 1 -0.06 0.00 0.23 0.01 0.03 -0.22 -0.27 -0.22 -0.34 19 1 0.02 -0.10 0.00 0.04 0.19 0.19 0.21 -0.01 0.37 7 8 9 A A A Frequencies -- 242.7596 295.2037 304.8535 Red. masses -- 3.9096 14.1789 9.0811 Frc consts -- 0.1358 0.7280 0.4972 IR Inten -- 0.1925 60.3958 70.8599 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.12 -0.04 -0.06 -0.06 0.01 0.03 -0.02 2 6 0.15 0.05 0.16 0.02 0.00 0.04 -0.01 0.01 -0.05 3 6 0.09 0.02 0.09 0.04 0.04 0.02 0.04 0.02 0.04 4 6 0.10 0.02 0.11 -0.01 0.01 -0.04 0.06 -0.02 -0.03 5 6 0.14 0.04 0.16 0.05 -0.01 0.05 0.01 0.01 -0.07 6 6 -0.04 -0.04 -0.13 0.02 -0.04 0.03 0.07 0.04 0.02 7 1 -0.07 -0.08 -0.11 -0.10 0.00 -0.15 0.05 0.33 -0.09 8 1 -0.12 -0.07 -0.25 -0.12 -0.09 -0.15 -0.03 0.01 -0.07 9 1 0.28 0.10 0.37 0.02 0.03 0.10 -0.06 -0.02 -0.14 10 6 -0.04 -0.04 -0.13 0.03 0.01 -0.03 0.08 0.18 0.16 11 6 -0.02 -0.04 -0.09 -0.09 -0.02 -0.09 -0.04 -0.09 0.04 12 1 0.27 0.09 0.36 0.15 0.01 0.15 -0.04 0.00 -0.11 13 1 -0.14 -0.07 -0.27 0.07 -0.02 0.11 0.12 0.04 0.09 14 1 -0.07 -0.01 -0.14 0.09 0.07 0.09 0.18 -0.11 0.26 15 8 -0.08 0.01 -0.03 -0.27 0.22 0.48 0.34 -0.09 0.25 16 16 -0.12 0.01 -0.01 0.21 0.09 -0.32 -0.31 -0.01 -0.18 17 8 0.06 0.01 0.03 -0.15 -0.34 0.22 0.12 -0.06 0.02 18 1 -0.04 -0.09 -0.18 -0.20 -0.09 -0.21 -0.22 -0.11 -0.02 19 1 -0.05 -0.07 -0.24 0.01 0.00 -0.07 0.02 0.27 0.36 10 11 12 A A A Frequencies -- 348.7964 420.3269 434.7763 Red. masses -- 2.7534 2.6373 2.5785 Frc consts -- 0.1974 0.2745 0.2872 IR Inten -- 15.3783 2.7148 9.3430 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.01 -0.07 -0.10 -0.03 0.09 -0.01 0.15 2 6 0.03 -0.03 0.01 -0.03 0.06 0.06 -0.10 -0.02 -0.13 3 6 0.06 -0.01 -0.04 0.06 0.15 -0.01 0.03 0.07 -0.03 4 6 0.05 -0.01 -0.03 -0.01 0.13 -0.09 0.09 0.11 0.12 5 6 0.05 0.01 -0.01 0.03 -0.01 -0.09 0.06 0.01 0.05 6 6 0.02 -0.02 -0.01 0.04 -0.07 0.10 -0.08 -0.08 -0.10 7 1 0.12 0.43 -0.14 -0.06 -0.33 0.07 0.09 -0.11 0.14 8 1 0.02 -0.02 -0.02 -0.22 -0.19 -0.15 0.26 0.05 0.46 9 1 0.03 -0.01 0.04 -0.12 0.10 0.12 -0.26 -0.04 -0.27 10 6 -0.02 0.24 -0.05 0.11 -0.11 -0.05 0.08 -0.02 0.02 11 6 -0.10 -0.17 0.16 -0.11 0.02 0.09 -0.10 -0.02 -0.02 12 1 0.06 0.01 0.01 0.10 -0.07 -0.17 0.07 -0.03 -0.02 13 1 0.02 -0.04 -0.02 0.16 -0.09 0.26 -0.29 -0.19 -0.41 14 1 -0.04 -0.44 0.24 -0.01 -0.21 0.20 -0.11 -0.07 -0.03 15 8 -0.09 0.02 -0.07 0.02 -0.01 -0.03 -0.01 0.01 0.01 16 16 0.03 -0.01 0.02 -0.02 0.00 0.01 -0.01 0.00 -0.01 17 8 -0.03 0.00 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 18 1 -0.29 -0.05 0.34 -0.32 0.10 0.21 -0.21 -0.04 -0.08 19 1 -0.17 0.34 0.15 0.32 -0.22 -0.22 0.11 -0.07 -0.12 13 14 15 A A A Frequencies -- 448.1103 490.1364 558.0389 Red. masses -- 2.8213 4.8941 6.7866 Frc consts -- 0.3338 0.6927 1.2452 IR Inten -- 6.1095 0.6734 1.6903 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.11 -0.18 -0.05 0.24 -0.08 -0.14 2 6 -0.02 -0.01 -0.06 0.13 -0.16 -0.02 0.11 0.30 -0.15 3 6 0.12 0.03 0.21 0.16 -0.04 -0.11 -0.14 0.07 0.05 4 6 0.11 0.01 0.19 -0.15 0.10 0.08 -0.15 0.04 0.07 5 6 -0.09 -0.05 -0.12 -0.17 -0.04 0.10 -0.02 -0.34 0.11 6 6 0.07 0.04 0.07 -0.16 -0.05 0.14 0.22 -0.12 -0.12 7 1 -0.04 0.01 -0.02 0.27 0.30 -0.23 -0.14 0.03 0.10 8 1 -0.13 -0.04 -0.23 0.16 -0.07 -0.18 0.10 -0.23 0.00 9 1 -0.19 -0.09 -0.37 0.05 -0.11 0.03 0.13 0.30 -0.09 10 6 -0.06 0.03 -0.07 0.13 0.12 -0.13 -0.14 0.03 0.10 11 6 0.03 -0.02 -0.02 -0.07 0.21 0.00 -0.12 0.10 0.07 12 1 -0.36 -0.14 -0.46 -0.10 -0.08 0.02 -0.01 -0.31 0.13 13 1 0.09 0.07 0.10 -0.16 0.12 0.15 0.17 0.14 -0.13 14 1 0.08 0.11 0.02 -0.14 0.40 -0.09 -0.13 0.12 0.07 15 8 -0.06 0.01 -0.03 0.03 -0.01 0.01 0.00 0.00 -0.01 16 16 -0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 17 8 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 18 1 -0.07 -0.16 -0.26 0.12 0.15 -0.09 -0.07 0.11 0.10 19 1 -0.17 0.00 -0.23 -0.02 0.21 0.01 -0.11 0.03 0.13 16 17 18 A A A Frequencies -- 703.0179 711.1394 747.9554 Red. masses -- 1.1944 2.2567 1.1281 Frc consts -- 0.3478 0.6724 0.3718 IR Inten -- 23.6577 0.2128 5.8921 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.04 0.01 0.05 0.00 0.00 0.01 2 6 -0.01 -0.01 -0.02 0.00 -0.01 -0.01 0.01 0.00 0.01 3 6 0.02 0.01 0.04 0.12 0.04 0.20 -0.03 -0.01 -0.05 4 6 -0.03 -0.02 -0.05 -0.12 -0.05 -0.17 0.03 0.02 0.04 5 6 -0.01 0.00 0.01 0.02 0.01 0.03 0.01 0.01 0.01 6 6 -0.03 -0.01 -0.02 -0.02 -0.01 -0.04 0.01 0.00 0.01 7 1 0.03 -0.01 0.06 -0.28 -0.02 -0.30 -0.35 0.04 -0.49 8 1 0.10 0.04 0.13 -0.04 -0.02 -0.08 -0.06 -0.03 -0.09 9 1 0.01 0.00 0.00 -0.32 -0.15 -0.53 -0.05 -0.02 -0.07 10 6 0.00 0.01 0.00 -0.02 -0.01 -0.06 -0.01 -0.05 -0.03 11 6 0.04 0.04 0.05 0.00 0.02 0.00 0.00 0.00 0.01 12 1 0.17 0.08 0.27 0.13 0.06 0.21 -0.06 -0.03 -0.11 13 1 0.05 0.04 0.10 -0.12 -0.04 -0.18 -0.06 -0.03 -0.10 14 1 0.46 0.23 0.45 -0.09 -0.11 -0.08 0.12 0.07 0.12 15 8 -0.02 0.00 -0.03 0.01 -0.01 0.01 -0.01 0.01 -0.01 16 16 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 17 8 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 0.01 0.01 18 1 -0.36 -0.21 -0.41 0.18 0.17 0.29 -0.15 -0.09 -0.18 19 1 -0.06 -0.02 -0.11 0.10 0.02 0.10 0.35 0.08 0.59 19 20 21 A A A Frequencies -- 812.6048 821.9337 853.9723 Red. masses -- 1.2639 5.8117 2.9222 Frc consts -- 0.4917 2.3133 1.2556 IR Inten -- 41.4082 3.1863 32.9838 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.04 -0.22 0.26 0.08 0.03 -0.03 -0.01 2 6 0.03 0.01 0.05 -0.10 -0.17 0.12 0.05 -0.16 0.00 3 6 -0.03 -0.01 -0.05 0.10 -0.05 -0.06 -0.06 -0.10 0.07 4 6 -0.02 -0.01 -0.05 -0.10 0.03 0.05 -0.01 0.14 -0.01 5 6 0.04 0.02 0.05 0.02 -0.23 0.06 0.10 0.08 -0.08 6 6 0.03 0.01 0.05 0.28 0.04 -0.20 0.06 0.01 -0.03 7 1 0.20 0.00 0.24 0.30 0.15 -0.12 -0.11 0.12 -0.17 8 1 -0.27 -0.12 -0.43 -0.28 0.16 0.11 0.10 0.05 -0.08 9 1 -0.13 -0.05 -0.20 0.01 -0.23 -0.01 0.17 -0.18 0.00 10 6 0.00 0.00 0.03 0.14 0.00 -0.09 -0.10 -0.07 0.07 11 6 0.01 0.02 0.01 -0.11 0.11 0.05 -0.07 0.13 -0.01 12 1 -0.17 -0.07 -0.26 -0.10 -0.16 0.13 0.15 0.03 -0.18 13 1 -0.33 -0.13 -0.48 0.26 -0.07 -0.19 0.06 -0.13 -0.06 14 1 0.16 0.05 0.15 -0.13 0.29 0.03 -0.12 -0.15 -0.03 15 8 0.00 0.02 -0.01 0.00 0.01 -0.01 0.00 -0.13 0.02 16 16 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 0.03 -0.01 17 8 0.00 -0.02 -0.01 0.00 -0.01 0.00 -0.01 0.08 0.05 18 1 -0.09 -0.02 -0.06 -0.02 0.05 -0.05 -0.52 0.13 -0.02 19 1 -0.11 -0.02 -0.13 0.04 0.05 -0.02 -0.55 0.02 -0.03 22 23 24 A A A Frequencies -- 893.9952 898.2203 948.7348 Red. masses -- 2.9241 1.9526 1.5129 Frc consts -- 1.3769 0.9282 0.8023 IR Inten -- 60.6589 42.5735 4.0158 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.02 -0.03 -0.02 -0.07 0.04 -0.02 0.02 2 6 0.07 -0.05 0.08 -0.04 -0.08 -0.09 0.01 -0.08 -0.02 3 6 -0.03 -0.04 -0.01 0.04 0.01 0.09 -0.02 0.02 0.00 4 6 0.04 0.06 0.05 -0.03 0.00 -0.05 -0.02 -0.01 0.00 5 6 0.02 0.05 -0.11 0.06 0.03 0.05 0.03 0.04 -0.08 6 6 -0.02 -0.02 -0.07 0.05 0.02 0.05 0.05 0.02 0.00 7 1 0.20 0.02 0.25 -0.10 -0.07 0.03 -0.34 -0.27 0.13 8 1 -0.02 -0.02 -0.17 0.26 0.12 0.30 -0.03 -0.02 -0.17 9 1 -0.19 -0.19 -0.42 0.35 0.06 0.46 0.10 -0.03 0.11 10 6 -0.07 -0.05 0.05 -0.04 0.00 0.01 -0.03 0.09 0.02 11 6 -0.05 0.07 0.00 -0.01 0.05 -0.01 -0.07 -0.04 0.09 12 1 0.31 0.11 0.19 -0.23 -0.10 -0.41 0.16 0.09 0.12 13 1 0.26 0.00 0.33 -0.15 -0.08 -0.26 -0.04 -0.12 -0.16 14 1 -0.01 0.10 0.04 0.10 0.00 0.10 -0.22 0.48 -0.12 15 8 0.01 0.21 -0.02 0.01 0.12 -0.02 0.00 -0.01 0.00 16 16 -0.04 -0.04 0.03 -0.02 -0.03 0.02 0.00 0.00 0.00 17 8 0.02 -0.13 -0.09 0.01 -0.07 -0.05 0.00 0.00 0.00 18 1 0.08 0.16 0.16 0.01 0.13 0.15 0.32 -0.21 -0.22 19 1 -0.03 0.02 0.31 0.09 -0.01 0.10 0.28 -0.07 -0.16 25 26 27 A A A Frequencies -- 959.0030 962.0433 985.2762 Red. masses -- 1.5531 1.5214 1.6856 Frc consts -- 0.8416 0.8296 0.9641 IR Inten -- 3.9268 2.9309 2.9970 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.04 0.04 0.05 -0.08 -0.03 -0.13 2 6 -0.05 0.09 -0.06 -0.03 -0.05 -0.06 0.06 0.01 0.09 3 6 0.03 -0.01 0.04 0.00 0.00 0.00 -0.01 0.00 -0.02 4 6 -0.02 0.00 0.00 0.04 0.02 0.03 0.01 0.01 0.02 5 6 0.00 0.03 -0.08 -0.10 -0.07 -0.06 -0.05 -0.02 -0.06 6 6 0.02 -0.01 0.06 0.03 0.02 0.05 0.07 0.03 0.11 7 1 0.37 0.34 -0.22 -0.13 -0.08 0.00 0.01 -0.04 0.08 8 1 -0.13 -0.11 0.03 -0.17 -0.03 -0.33 0.36 0.16 0.51 9 1 0.06 0.16 0.21 0.22 0.03 0.27 -0.21 -0.10 -0.34 10 6 0.03 -0.12 -0.02 0.00 0.02 0.01 -0.01 0.01 0.00 11 6 -0.03 -0.03 0.05 0.04 0.03 -0.07 0.01 0.00 -0.01 12 1 0.23 0.09 0.17 0.25 0.10 0.49 0.16 0.07 0.25 13 1 -0.14 -0.19 -0.22 -0.19 0.03 -0.25 -0.27 -0.09 -0.41 14 1 -0.14 0.24 -0.09 0.10 -0.36 0.03 0.00 -0.05 -0.01 15 8 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 17 8 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 18 1 0.19 -0.11 -0.11 -0.22 0.16 0.17 -0.03 0.01 0.01 19 1 -0.39 0.10 0.21 0.10 -0.02 -0.04 0.07 -0.01 0.02 28 29 30 A A A Frequencies -- 1037.4800 1054.7923 1106.2075 Red. masses -- 1.3557 1.2913 1.7957 Frc consts -- 0.8598 0.8465 1.2946 IR Inten -- 112.1747 6.1956 5.2047 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.04 0.16 -0.02 2 6 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.03 0.05 -0.03 3 6 0.03 0.01 0.04 0.00 0.00 -0.01 0.01 -0.04 0.00 4 6 0.00 0.00 0.00 0.02 0.01 0.04 0.02 0.02 -0.02 5 6 0.00 0.01 -0.01 0.01 0.01 -0.01 0.01 -0.06 0.01 6 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.10 -0.11 0.09 7 1 0.46 -0.05 0.56 -0.05 0.01 -0.08 -0.05 -0.03 0.00 8 1 0.00 0.01 -0.04 0.00 0.00 0.00 0.07 0.27 -0.12 9 1 0.07 0.00 0.07 0.00 0.00 0.01 0.50 -0.15 -0.30 10 6 -0.09 -0.01 -0.08 0.01 -0.01 0.02 0.00 0.02 0.01 11 6 0.00 0.02 0.00 -0.09 -0.03 -0.08 -0.01 -0.01 0.01 12 1 0.02 0.01 0.00 0.04 0.02 0.02 0.46 -0.25 -0.25 13 1 0.01 -0.01 0.01 0.01 -0.04 -0.01 -0.03 -0.32 0.11 14 1 0.02 0.01 0.03 0.50 0.29 0.47 -0.02 0.05 0.00 15 8 -0.02 -0.07 0.00 -0.02 -0.04 -0.01 0.00 0.00 0.00 16 16 0.00 0.01 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 17 8 -0.01 0.04 0.03 -0.01 0.04 0.03 0.00 0.00 0.00 18 1 0.01 0.03 0.03 0.43 0.23 0.41 0.05 -0.02 -0.02 19 1 0.39 0.06 0.52 -0.08 0.00 -0.05 0.05 -0.02 -0.04 31 32 33 A A A Frequencies -- 1167.2178 1185.6592 1194.5067 Red. masses -- 1.3590 13.4787 1.0617 Frc consts -- 1.0909 11.1640 0.8926 IR Inten -- 6.2756 185.4992 2.8461 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 2 6 -0.01 -0.06 0.02 -0.01 -0.01 0.00 -0.02 0.00 0.01 3 6 -0.02 0.08 0.00 -0.01 0.01 0.01 0.01 -0.04 0.00 4 6 0.05 0.05 -0.06 0.00 0.05 0.00 0.02 0.03 -0.02 5 6 -0.01 -0.07 0.03 0.00 -0.03 0.01 -0.01 0.01 0.00 6 6 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 7 1 0.05 0.04 -0.02 -0.01 0.01 -0.04 -0.03 -0.03 0.02 8 1 0.31 0.38 -0.31 0.06 0.08 -0.05 -0.34 -0.41 0.34 9 1 -0.28 0.06 0.16 -0.05 0.03 0.07 0.24 -0.12 -0.12 10 6 -0.01 -0.05 0.01 0.00 -0.01 -0.03 0.00 0.01 0.00 11 6 0.00 -0.04 0.02 -0.04 -0.07 -0.04 -0.01 0.00 0.01 12 1 0.27 -0.17 -0.14 0.22 -0.11 -0.12 0.25 -0.09 -0.15 13 1 -0.13 0.54 -0.06 -0.07 0.31 -0.04 -0.14 0.62 -0.08 14 1 -0.02 0.05 -0.02 0.21 0.15 0.18 -0.01 0.04 0.00 15 8 0.00 0.01 0.00 -0.06 -0.34 0.05 0.00 0.00 0.00 16 16 0.00 -0.01 -0.01 -0.01 0.40 0.16 0.00 -0.01 0.00 17 8 0.00 0.02 0.01 0.10 -0.44 -0.35 0.00 0.01 0.01 18 1 0.16 -0.09 -0.07 0.17 0.01 0.11 0.03 -0.01 -0.01 19 1 -0.18 0.03 0.09 0.01 0.03 0.13 0.02 -0.01 -0.01 34 35 36 A A A Frequencies -- 1272.7852 1307.3304 1322.7376 Red. masses -- 1.3230 1.1621 1.1883 Frc consts -- 1.2627 1.1702 1.2249 IR Inten -- 1.4719 20.4113 25.6599 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.01 -0.01 -0.04 0.01 -0.01 0.02 0.00 2 6 -0.01 -0.03 0.01 -0.03 0.03 0.01 -0.01 0.04 0.00 3 6 -0.04 0.10 0.00 -0.04 -0.02 0.03 0.03 -0.06 -0.01 4 6 0.06 0.05 -0.06 -0.03 -0.04 0.03 0.04 -0.03 -0.02 5 6 0.00 -0.03 0.01 0.04 0.02 -0.03 0.03 -0.01 -0.02 6 6 -0.01 -0.02 0.01 0.01 -0.01 -0.01 -0.01 -0.05 0.02 7 1 0.09 0.11 -0.05 0.30 0.44 -0.26 -0.13 -0.20 0.10 8 1 0.05 0.04 -0.04 0.14 0.15 -0.13 0.05 0.10 -0.06 9 1 0.57 -0.27 -0.30 0.07 -0.03 -0.04 -0.08 0.06 0.04 10 6 -0.01 -0.03 0.01 -0.02 0.00 0.01 0.02 0.01 -0.01 11 6 -0.01 -0.03 0.02 0.00 0.00 -0.01 0.02 -0.02 0.00 12 1 -0.54 0.19 0.31 0.08 0.00 -0.05 -0.20 0.07 0.11 13 1 -0.03 0.08 0.00 -0.03 0.19 -0.03 -0.07 0.20 -0.01 14 1 -0.01 0.08 -0.01 -0.03 0.14 -0.03 -0.12 0.58 -0.16 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.10 -0.05 -0.03 -0.18 0.08 0.12 -0.47 0.22 0.32 19 1 -0.07 0.00 0.02 0.52 -0.24 -0.34 -0.14 0.08 0.10 37 38 39 A A A Frequencies -- 1359.2633 1382.5707 1446.7307 Red. masses -- 1.8932 1.9373 6.5320 Frc consts -- 2.0609 2.1818 8.0551 IR Inten -- 5.7049 11.0260 22.7671 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.06 -0.04 0.01 0.13 -0.04 0.00 0.18 -0.05 2 6 0.08 -0.10 -0.02 0.05 -0.02 -0.03 0.17 -0.18 -0.06 3 6 -0.04 0.09 0.01 0.04 -0.09 0.00 -0.11 0.36 -0.02 4 6 0.08 0.04 -0.07 0.06 0.06 -0.05 -0.23 -0.24 0.22 5 6 -0.09 -0.04 0.07 0.05 -0.03 -0.03 0.20 0.03 -0.15 6 6 -0.03 0.07 0.00 -0.04 -0.13 0.06 -0.06 -0.16 0.08 7 1 0.15 0.24 -0.11 0.04 0.16 -0.09 0.06 0.04 -0.02 8 1 -0.25 -0.31 0.25 -0.13 -0.06 0.10 -0.26 -0.20 0.23 9 1 -0.20 0.04 0.12 -0.42 0.20 0.22 -0.05 -0.02 0.04 10 6 -0.06 -0.03 0.04 -0.07 0.00 0.05 0.05 -0.03 -0.03 11 6 0.04 -0.07 0.00 -0.06 0.06 0.02 0.05 0.00 -0.03 12 1 0.13 -0.11 -0.05 -0.46 0.17 0.25 -0.01 0.05 0.00 13 1 0.08 -0.42 0.06 -0.09 0.17 0.01 -0.15 0.39 -0.01 14 1 -0.06 0.42 -0.13 0.00 -0.18 0.07 0.02 -0.11 0.01 15 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.24 0.08 0.20 0.26 -0.08 -0.18 -0.22 0.05 0.11 19 1 0.14 -0.11 -0.10 0.23 -0.15 -0.15 -0.23 0.12 0.10 40 41 42 A A A Frequencies -- 1575.0112 1649.9669 1661.7273 Red. masses -- 8.4082 9.6649 9.8384 Frc consts -- 12.2891 15.5024 16.0064 IR Inten -- 116.2799 76.2878 9.8010 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.02 0.06 -0.14 -0.04 0.10 0.31 0.18 -0.25 2 6 0.16 0.00 -0.10 0.06 0.05 -0.06 -0.31 -0.07 0.22 3 6 -0.34 -0.20 0.24 0.43 0.03 -0.24 -0.08 -0.02 0.04 4 6 -0.21 0.38 0.00 -0.35 0.30 0.11 -0.15 0.18 0.03 5 6 0.14 -0.11 -0.05 0.04 0.00 -0.02 -0.24 0.29 0.08 6 6 -0.07 0.08 0.02 0.04 -0.02 -0.02 0.21 -0.40 -0.03 7 1 0.16 -0.15 0.15 -0.15 0.15 0.03 0.05 -0.04 -0.02 8 1 -0.08 -0.02 0.05 -0.01 0.11 -0.02 0.18 -0.03 -0.11 9 1 -0.21 0.13 0.09 0.11 0.01 -0.06 -0.05 -0.15 0.07 10 6 0.21 0.10 -0.21 -0.32 -0.07 0.20 0.08 0.01 -0.05 11 6 0.13 -0.25 -0.05 0.23 -0.27 -0.06 0.14 -0.16 -0.04 12 1 -0.19 0.03 0.11 -0.07 0.03 0.03 -0.03 0.19 -0.05 13 1 -0.07 0.08 0.01 0.00 0.11 -0.04 0.17 -0.10 -0.09 14 1 0.21 0.06 0.01 0.18 0.04 -0.10 0.11 0.02 -0.07 15 8 0.04 0.06 0.01 0.01 0.01 0.00 0.00 0.00 0.00 16 16 0.00 -0.02 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 1 0.08 -0.16 0.05 -0.07 -0.14 0.12 -0.01 -0.08 0.06 19 1 0.13 0.13 0.02 0.01 -0.19 0.00 0.00 0.04 0.00 43 44 45 A A A Frequencies -- 1735.5140 2708.0733 2717.0706 Red. masses -- 9.6085 1.0961 1.0949 Frc consts -- 17.0514 4.7361 4.7624 IR Inten -- 37.2158 39.7791 50.8016 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 0.07 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.37 -0.01 0.24 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.09 -0.03 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.09 0.04 0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.32 -0.29 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.27 0.32 0.09 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.01 -0.01 0.00 -0.01 0.00 -0.44 0.52 0.42 8 1 -0.02 -0.26 0.08 0.00 0.00 0.00 -0.01 0.02 0.00 9 1 0.04 -0.18 0.03 0.00 0.01 0.00 -0.01 -0.06 0.02 10 6 -0.02 -0.01 0.02 0.00 0.00 0.00 0.02 -0.08 -0.02 11 6 0.01 -0.02 0.00 0.05 0.04 -0.07 0.00 0.00 0.00 12 1 -0.10 -0.13 0.10 0.01 0.05 -0.02 0.00 -0.01 0.00 13 1 -0.08 -0.22 0.12 -0.01 0.00 0.01 0.00 0.00 0.00 14 1 0.01 -0.01 0.02 -0.56 0.06 0.56 -0.01 0.00 0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 -0.02 0.01 -0.01 -0.53 0.29 0.00 0.00 0.00 19 1 0.00 -0.02 0.00 0.00 -0.01 0.00 0.16 0.53 -0.20 46 47 48 A A A Frequencies -- 2744.2734 2747.3607 2756.1452 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7484 4.7575 4.7992 IR Inten -- 59.8255 53.2221 80.5847 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.01 0.03 -0.03 -0.01 0.02 -0.03 0.00 2 6 -0.01 -0.03 0.01 0.01 0.02 -0.01 -0.01 -0.05 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.04 0.01 -0.01 -0.05 0.02 0.00 -0.01 0.00 6 6 0.02 0.00 -0.02 0.01 -0.01 0.00 -0.03 0.00 0.02 7 1 -0.02 0.02 0.02 0.02 -0.02 -0.02 -0.06 0.08 0.06 8 1 0.37 -0.41 -0.13 -0.38 0.43 0.13 -0.25 0.28 0.09 9 1 0.08 0.37 -0.15 -0.07 -0.32 0.13 0.15 0.69 -0.28 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 1 0.09 0.55 -0.22 0.11 0.65 -0.26 0.02 0.13 -0.05 13 1 -0.30 -0.04 0.21 -0.12 -0.02 0.08 0.38 0.05 -0.27 14 1 0.03 0.00 -0.03 0.04 0.00 -0.04 0.04 0.00 -0.04 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.03 19 1 0.01 0.03 -0.01 0.00 0.00 0.00 -0.02 -0.08 0.02 49 50 51 A A A Frequencies -- 2761.7813 2765.5177 2775.8794 Red. masses -- 1.0581 1.0733 1.0533 Frc consts -- 4.7550 4.8365 4.7821 IR Inten -- 212.2149 203.3750 125.2089 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.02 0.02 0.01 -0.01 0.01 0.00 2 6 0.00 -0.01 0.01 0.01 0.02 -0.01 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 -0.01 -0.02 0.01 0.00 -0.01 0.00 6 6 0.02 0.00 -0.01 -0.05 0.00 0.03 -0.01 0.00 0.01 7 1 0.03 -0.04 -0.03 0.10 -0.13 -0.09 -0.29 0.39 0.27 8 1 -0.14 0.16 0.05 0.21 -0.23 -0.07 0.08 -0.09 -0.03 9 1 0.04 0.17 -0.07 -0.05 -0.22 0.09 -0.03 -0.15 0.06 10 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.04 0.02 -0.04 11 6 0.03 -0.05 0.00 0.01 -0.02 0.00 0.01 -0.01 0.00 12 1 -0.01 -0.07 0.03 0.05 0.29 -0.12 0.01 0.08 -0.03 13 1 -0.23 -0.03 0.16 0.59 0.08 -0.41 0.10 0.01 -0.07 14 1 -0.38 0.01 0.40 -0.15 0.00 0.15 -0.09 0.00 0.10 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.04 0.61 -0.36 0.02 0.24 -0.14 0.01 0.15 -0.09 19 1 0.02 0.08 -0.03 0.05 0.21 -0.07 -0.17 -0.70 0.23 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 16 and mass 31.97207 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1088.741322225.883692619.73017 X 0.99948 -0.01443 -0.02897 Y 0.01346 0.99936 -0.03329 Z 0.02943 0.03288 0.99903 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07955 0.03891 0.03306 Rotational constants (GHZ): 1.65764 0.81080 0.68890 1 imaginary frequencies ignored. Zero-point vibrational energy 346560.8 (Joules/Mol) 82.83001 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.36 121.12 165.80 254.50 322.48 (Kelvin) 349.28 424.73 438.62 501.84 604.76 625.55 644.73 705.20 802.89 1011.48 1023.17 1076.14 1169.16 1182.58 1228.67 1286.26 1292.34 1365.02 1379.79 1384.16 1417.59 1492.70 1517.61 1591.58 1679.36 1705.90 1718.63 1831.25 1880.95 1903.12 1955.67 1989.21 2081.52 2266.09 2373.93 2390.85 2497.01 3896.31 3909.25 3948.39 3952.83 3965.47 3973.58 3978.96 3993.87 Zero-point correction= 0.131998 (Hartree/Particle) Thermal correction to Energy= 0.142191 Thermal correction to Enthalpy= 0.143135 Thermal correction to Gibbs Free Energy= 0.095971 Sum of electronic and zero-point Energies= 0.126590 Sum of electronic and thermal Energies= 0.136783 Sum of electronic and thermal Enthalpies= 0.137727 Sum of electronic and thermal Free Energies= 0.090563 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.226 38.186 99.266 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.230 Vibrational 87.449 32.224 27.771 Vibration 1 0.597 1.972 4.345 Vibration 2 0.601 1.960 3.791 Vibration 3 0.608 1.937 3.179 Vibration 4 0.628 1.871 2.361 Vibration 5 0.649 1.804 1.925 Vibration 6 0.659 1.775 1.783 Vibration 7 0.689 1.683 1.444 Vibration 8 0.696 1.664 1.390 Vibration 9 0.726 1.578 1.172 Vibration 10 0.783 1.426 0.891 Vibration 11 0.795 1.394 0.843 Vibration 12 0.807 1.365 0.802 Vibration 13 0.846 1.272 0.683 Vibration 14 0.914 1.122 0.528 Q Log10(Q) Ln(Q) Total Bot 0.718753D-44 -44.143420 -101.643982 Total V=0 0.372674D+17 16.571329 38.156896 Vib (Bot) 0.930845D-58 -58.031123 -133.621598 Vib (Bot) 1 0.325083D+01 0.511994 1.178911 Vib (Bot) 2 0.244481D+01 0.388245 0.893967 Vib (Bot) 3 0.177527D+01 0.249264 0.573952 Vib (Bot) 4 0.113667D+01 0.055634 0.128102 Vib (Bot) 5 0.880989D+00 -0.055029 -0.126710 Vib (Bot) 6 0.806696D+00 -0.093290 -0.214809 Vib (Bot) 7 0.645951D+00 -0.189801 -0.437032 Vib (Bot) 8 0.622116D+00 -0.206129 -0.474629 Vib (Bot) 9 0.529373D+00 -0.276238 -0.636061 Vib (Bot) 10 0.417640D+00 -0.379197 -0.873134 Vib (Bot) 11 0.399257D+00 -0.398747 -0.918149 Vib (Bot) 12 0.383276D+00 -0.416488 -0.958999 Vib (Bot) 13 0.338245D+00 -0.470768 -1.083984 Vib (Bot) 14 0.279047D+00 -0.554322 -1.276375 Vib (V=0) 0.482644D+03 2.683627 6.179280 Vib (V=0) 1 0.378906D+01 0.578531 1.332118 Vib (V=0) 2 0.299541D+01 0.476457 1.097082 Vib (V=0) 3 0.234434D+01 0.370020 0.852003 Vib (V=0) 4 0.174178D+01 0.240993 0.554907 Vib (V=0) 5 0.151299D+01 0.179835 0.414086 Vib (V=0) 6 0.144908D+01 0.161093 0.370931 Vib (V=0) 7 0.131686D+01 0.119538 0.275246 Vib (V=0) 8 0.129814D+01 0.113322 0.260933 Vib (V=0) 9 0.122817D+01 0.089260 0.205528 Vib (V=0) 10 0.115148D+01 0.061256 0.141046 Vib (V=0) 11 0.113985D+01 0.056847 0.130896 Vib (V=0) 12 0.113000D+01 0.053079 0.122218 Vib (V=0) 13 0.110366D+01 0.042837 0.098635 Vib (V=0) 14 0.107260D+01 0.030437 0.070083 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.901962D+06 5.955188 13.712328 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004588 0.000006570 -0.000004427 2 6 -0.000006758 0.000002081 0.000004154 3 6 0.000012093 0.000007921 -0.000013397 4 6 0.000035014 -0.000028423 0.000000246 5 6 -0.000010007 0.000003349 0.000009083 6 6 0.000003422 -0.000010336 0.000000723 7 1 -0.000000244 -0.000002097 -0.000003252 8 1 -0.000000045 0.000000073 0.000000126 9 1 0.000000169 0.000000253 -0.000000152 10 6 -0.000017850 0.000006126 -0.000003186 11 6 -0.000071112 -0.000013066 -0.000040365 12 1 0.000000015 -0.000000283 -0.000000360 13 1 -0.000000578 -0.000000084 -0.000000293 14 1 0.000007096 -0.000000172 0.000011421 15 8 0.000021724 0.000052246 0.000011679 16 16 0.000008312 -0.000037695 0.000015812 17 8 0.000002722 0.000000469 0.000004098 18 1 0.000012074 0.000010750 0.000010056 19 1 -0.000000637 0.000002317 -0.000001965 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071112 RMS 0.000016639 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000043909 RMS 0.000013435 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 --- -0.03931 0.00559 0.00704 0.00854 0.01075 Eigenvalues --- 0.01452 0.01750 0.01965 0.02274 0.02312 Eigenvalues --- 0.02665 0.02764 0.02889 0.03060 0.03300 Eigenvalues --- 0.03446 0.06442 0.07432 0.08136 0.08681 Eigenvalues --- 0.09756 0.10322 0.10871 0.10939 0.11148 Eigenvalues --- 0.11330 0.13957 0.14789 0.14970 0.16478 Eigenvalues --- 0.19695 0.24029 0.26151 0.26251 0.26429 Eigenvalues --- 0.26929 0.27280 0.27436 0.28033 0.28422 Eigenvalues --- 0.31184 0.40349 0.41844 0.44153 0.46905 Eigenvalues --- 0.49350 0.60798 0.64170 0.67694 0.70872 Eigenvalues --- 0.90042 Eigenvectors required to have negative eigenvalues: R16 D19 D25 D28 D17 1 -0.70882 -0.30520 0.29610 0.25694 -0.23902 R18 R19 A29 R7 D18 1 -0.17501 0.14869 -0.13244 0.12618 0.11701 Angle between quadratic step and forces= 97.71 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022251 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55876 0.00001 0.00000 -0.00002 -0.00002 2.55873 R2 2.73750 0.00000 0.00000 0.00003 0.00003 2.73753 R3 2.06002 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76007 -0.00001 0.00000 0.00004 0.00004 2.76011 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75955 -0.00002 0.00000 0.00008 0.00008 2.75963 R7 2.59712 0.00001 0.00000 -0.00011 -0.00011 2.59701 R8 2.75833 -0.00001 0.00000 0.00002 0.00002 2.75835 R9 2.58605 0.00002 0.00000 -0.00007 -0.00007 2.58598 R10 2.55791 0.00001 0.00000 -0.00002 -0.00002 2.55789 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04796 0.00000 0.00000 -0.00002 -0.00002 2.04794 R14 2.04604 0.00000 0.00000 -0.00002 -0.00002 2.04601 R15 2.04947 0.00000 0.00000 0.00001 0.00001 2.04948 R16 3.97314 -0.00004 0.00000 0.00099 0.00099 3.97413 R17 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R18 4.08135 -0.00001 0.00000 0.00017 0.00017 4.08153 R19 2.74363 0.00004 0.00000 -0.00008 -0.00008 2.74355 R20 2.69456 0.00000 0.00000 -0.00005 -0.00005 2.69451 A1 2.10861 0.00000 0.00000 0.00001 0.00001 2.10862 A2 2.12095 0.00000 0.00000 0.00001 0.00001 2.12096 A3 2.05361 0.00000 0.00000 -0.00001 -0.00001 2.05359 A4 2.12232 0.00000 0.00000 0.00000 0.00000 2.12233 A5 2.11814 0.00000 0.00000 0.00001 0.00001 2.11815 A6 2.04272 0.00000 0.00000 -0.00001 -0.00001 2.04271 A7 2.05206 0.00000 0.00000 -0.00001 -0.00001 2.05205 A8 2.10223 0.00001 0.00000 0.00002 0.00002 2.10224 A9 2.12207 -0.00002 0.00000 0.00001 0.00001 2.12208 A10 2.06088 0.00001 0.00000 -0.00001 -0.00001 2.06087 A11 2.11246 -0.00003 0.00000 -0.00002 -0.00002 2.11244 A12 2.10313 0.00002 0.00000 0.00004 0.00004 2.10318 A13 2.12376 0.00000 0.00000 0.00000 0.00000 2.12377 A14 2.04142 0.00000 0.00000 -0.00001 -0.00001 2.04141 A15 2.11795 0.00000 0.00000 0.00001 0.00001 2.11796 A16 2.09826 0.00000 0.00000 0.00001 0.00001 2.09827 A17 2.05758 0.00000 0.00000 -0.00001 -0.00001 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.14310 0.00000 0.00000 0.00009 0.00009 2.14319 A20 2.11779 0.00000 0.00000 0.00008 0.00008 2.11786 A21 1.96297 0.00000 0.00000 0.00004 0.00004 1.96300 A22 2.16420 0.00000 0.00000 -0.00004 -0.00004 2.16416 A23 1.70426 -0.00004 0.00000 0.00002 0.00002 1.70428 A24 2.13289 0.00000 0.00000 0.00003 0.00003 2.13293 A25 1.97861 0.00000 0.00000 -0.00001 -0.00001 1.97860 A26 1.74771 0.00004 0.00000 0.00047 0.00047 1.74819 A27 2.11838 -0.00004 0.00000 -0.00021 -0.00021 2.11817 A28 1.98706 -0.00003 0.00000 -0.00009 -0.00008 1.98698 A29 2.27701 0.00000 0.00000 0.00014 0.00014 2.27715 D1 -0.01473 0.00000 0.00000 0.00001 0.00001 -0.01472 D2 3.12839 0.00000 0.00000 0.00001 0.00001 3.12840 D3 3.13227 0.00000 0.00000 0.00000 0.00000 3.13227 D4 -0.00780 0.00000 0.00000 0.00001 0.00001 -0.00780 D5 0.00156 0.00000 0.00000 -0.00002 -0.00002 0.00155 D6 -3.13265 0.00000 0.00000 -0.00001 -0.00001 -3.13267 D7 3.13796 0.00000 0.00000 -0.00001 -0.00001 3.13795 D8 0.00374 0.00000 0.00000 -0.00001 -0.00001 0.00373 D9 0.00300 0.00000 0.00000 0.00006 0.00006 0.00306 D10 3.02121 -0.00001 0.00000 0.00024 0.00024 3.02145 D11 -3.14005 0.00000 0.00000 0.00006 0.00006 -3.14000 D12 -0.12184 -0.00001 0.00000 0.00023 0.00023 -0.12161 D13 0.02053 0.00000 0.00000 -0.00012 -0.00012 0.02041 D14 3.03846 0.00000 0.00000 -0.00001 -0.00001 3.03844 D15 -2.99620 0.00001 0.00000 -0.00029 -0.00029 -2.99649 D16 0.02173 0.00001 0.00000 -0.00019 -0.00019 0.02154 D17 2.79808 0.00000 0.00000 0.00054 0.00054 2.79862 D18 0.04727 0.00000 0.00000 -0.00011 -0.00011 0.04716 D19 -0.47192 0.00000 0.00000 0.00072 0.00072 -0.47120 D20 3.06045 0.00000 0.00000 0.00007 0.00007 3.06052 D21 -0.03424 -0.00001 0.00000 0.00011 0.00011 -0.03413 D22 3.11811 0.00000 0.00000 0.00007 0.00007 3.11818 D23 -3.05286 0.00000 0.00000 0.00001 0.00001 -3.05284 D24 0.09949 0.00000 0.00000 -0.00003 -0.00003 0.09946 D25 0.37634 0.00002 0.00000 -0.00043 -0.00043 0.37590 D26 -1.03560 0.00003 0.00000 -0.00002 -0.00002 -1.03562 D27 -2.90525 0.00000 0.00000 -0.00063 -0.00063 -2.90588 D28 -2.89191 0.00001 0.00000 -0.00033 -0.00033 -2.89224 D29 1.97935 0.00002 0.00000 0.00008 0.00008 1.97943 D30 0.10969 0.00000 0.00000 -0.00053 -0.00053 0.10917 D31 0.02340 0.00000 0.00000 -0.00004 -0.00004 0.02336 D32 -3.12587 0.00000 0.00000 -0.00005 -0.00005 -3.12592 D33 -3.12942 0.00000 0.00000 0.00000 0.00000 -3.12942 D34 0.00450 0.00000 0.00000 0.00000 0.00000 0.00449 D35 0.69747 0.00000 0.00000 -0.00019 -0.00019 0.69728 D36 2.87511 0.00000 0.00000 -0.00002 -0.00002 2.87509 D37 -1.78181 0.00000 0.00000 0.00026 0.00026 -1.78155 D38 -2.34486 0.00001 0.00000 0.00034 0.00034 -2.34452 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000849 0.001800 YES RMS Displacement 0.000223 0.001200 YES Predicted change in Energy= 1.608843D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4596 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3685 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0878 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0837 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0827 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0845 -DE/DX = 0.0 ! ! R16 R(11,15) 2.1025 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0833 -DE/DX = 0.0 ! ! R18 R(14,15) 2.1598 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4519 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8147 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5217 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6629 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6002 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3603 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0394 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5744 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4486 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.5854 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0796 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.035 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.5007 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6827 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9647 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3496 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2214 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.8908 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8863 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.7904 -DE/DX = 0.0 ! ! A20 A(3,10,19) 121.3402 -DE/DX = 0.0 ! ! A21 A(7,10,19) 112.4696 -DE/DX = 0.0 ! ! A22 A(4,11,14) 123.9993 -DE/DX = 0.0 ! ! A23 A(4,11,15) 97.6467 -DE/DX = 0.0 ! ! A24 A(4,11,18) 122.2057 -DE/DX = 0.0 ! ! A25 A(14,11,18) 113.366 -DE/DX = 0.0 ! ! A26 A(15,11,18) 100.1366 -DE/DX = 0.0 ! ! A27 A(11,15,16) 121.374 -DE/DX = 0.0 ! ! A28 A(14,15,16) 113.8503 -DE/DX = 0.0 ! ! A29 A(15,16,17) 130.4629 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.8439 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.2434 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.4656 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.447 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0897 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.4877 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7918 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.2144 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.1719 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 173.1028 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.9118 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -6.9809 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 1.1762 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 174.0907 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -171.6694 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 1.245 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 160.3183 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) 2.7083 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -27.039 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 175.351 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.9619 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 178.6543 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -174.9157 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 5.7004 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) 21.5624 -DE/DX = 0.0 ! ! D26 D(3,4,11,15) -59.3353 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) -166.4586 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) -165.694 -DE/DX = 0.0 ! ! D29 D(5,4,11,15) 113.4083 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) 6.2849 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.3407 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -179.0993 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.3023 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.2577 -DE/DX = 0.0 ! ! D35 D(4,11,15,16) 39.9624 -DE/DX = 0.0 ! ! D36 D(18,11,15,16) 164.7316 -DE/DX = 0.0 ! ! D37 D(11,15,16,17) -102.0901 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 05 16:25:16 2018.