Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3000. 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=\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\tutorial part 3\xylene o pt TS pm6.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 -2.7326 1.11288 -0.46785 C -1.59149 1.55204 0.11392 C -0.5972 0.62327 0.64856 C -0.87396 -0.80407 0.52379 C -2.10602 -1.21149 -0.14083 C -2.99869 -0.304 -0.60325 H 1.2386 0.52113 1.78895 H -3.48115 1.80685 -0.85034 H -1.38224 2.61549 0.22131 C 0.60532 1.0852 1.11452 C 0.06997 -1.73658 0.87325 H -2.28438 -2.28279 -0.24021 H -3.92679 -0.60463 -1.08381 H -0.02358 -2.78067 0.597 O 1.45895 -1.19505 -0.51777 H 0.87619 -1.54673 1.57296 H 0.85194 2.13831 1.11972 O 3.25173 0.66227 -0.19213 S 1.98712 0.15574 -0.61369 Add virtual bond connecting atoms O15 and C11 Dist= 3.85D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3541 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4619 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0892 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4593 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3699 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.458 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3721 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3543 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0875 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0835 calculate D2E/DX2 analytically ! ! R14 R(10,17) 1.0816 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0841 calculate D2E/DX2 analytically ! ! R16 R(11,15) 2.039 calculate D2E/DX2 analytically ! ! R17 R(11,16) 1.0843 calculate D2E/DX2 analytically ! ! R18 R(15,19) 1.4535 calculate D2E/DX2 analytically ! ! R19 R(18,19) 1.426 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8242 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5334 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6424 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6186 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3961 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.9755 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.4624 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4788 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.695 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.2014 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.8304 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4994 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6945 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.0163 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.2857 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1731 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.9467 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8801 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 123.314 calculate D2E/DX2 analytically ! ! A20 A(3,10,17) 122.0127 calculate D2E/DX2 analytically ! ! A21 A(7,10,17) 111.7531 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 122.0251 calculate D2E/DX2 analytically ! ! A23 A(4,11,15) 96.568 calculate D2E/DX2 analytically ! ! A24 A(4,11,16) 123.8405 calculate D2E/DX2 analytically ! ! A25 A(14,11,15) 98.0904 calculate D2E/DX2 analytically ! ! A26 A(14,11,16) 113.4068 calculate D2E/DX2 analytically ! ! A27 A(15,11,16) 83.5247 calculate D2E/DX2 analytically ! ! A28 A(11,15,19) 122.6407 calculate D2E/DX2 analytically ! ! A29 A(15,19,18) 129.2595 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.1262 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.95 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 178.9099 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.0862 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.3076 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.6077 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.7271 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.3576 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.4557 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 173.6476 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.3291 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -7.4789 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.9616 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 173.144 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -172.1422 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.0401 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 160.1272 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,17) 1.0756 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -26.9741 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,17) 173.9744 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -1.7986 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 178.8739 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -174.0078 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 6.6646 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -166.6841 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,15) -62.8501 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,16) 23.74 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 5.3188 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,15) 109.1528 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,16) -164.2571 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.1819 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -178.9062 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.5191 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.3928 calculate D2E/DX2 analytically ! ! D35 D(4,11,15,19) 56.6335 calculate D2E/DX2 analytically ! ! D36 D(14,11,15,19) -179.6194 calculate D2E/DX2 analytically ! ! D37 D(16,11,15,19) -66.8085 calculate D2E/DX2 analytically ! ! D38 D(11,15,19,18) 103.7923 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 96 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.732597 1.112875 -0.467850 2 6 0 -1.591485 1.552038 0.113918 3 6 0 -0.597201 0.623270 0.648558 4 6 0 -0.873960 -0.804072 0.523787 5 6 0 -2.106018 -1.211488 -0.140831 6 6 0 -2.998689 -0.303997 -0.603246 7 1 0 1.238598 0.521133 1.788953 8 1 0 -3.481154 1.806848 -0.850339 9 1 0 -1.382237 2.615492 0.221311 10 6 0 0.605321 1.085201 1.114522 11 6 0 0.069967 -1.736581 0.873246 12 1 0 -2.284377 -2.282794 -0.240214 13 1 0 -3.926790 -0.604633 -1.083811 14 1 0 -0.023581 -2.780672 0.596996 15 8 0 1.458945 -1.195047 -0.517768 16 1 0 0.876185 -1.546728 1.572957 17 1 0 0.851936 2.138308 1.119720 18 8 0 3.251730 0.662272 -0.192128 19 16 0 1.987124 0.155736 -0.613689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354051 0.000000 3 C 2.458861 1.461865 0.000000 4 C 2.848256 2.496816 1.459270 0.000000 5 C 2.429446 2.822537 2.503198 1.457968 0.000000 6 C 1.447986 2.437091 2.862513 2.456573 1.354337 7 H 4.605834 3.446430 2.163583 2.796375 4.232316 8 H 1.090061 2.136719 3.459008 3.937332 3.391866 9 H 2.134543 1.089152 2.183522 3.470339 3.911621 10 C 3.694098 2.458679 1.369877 2.471152 3.768561 11 C 4.215721 3.761917 2.462619 1.372113 2.457435 12 H 3.432679 3.912984 3.475872 2.181649 1.090590 13 H 2.180674 3.396974 3.949052 3.455997 2.138386 14 H 4.861314 4.632932 3.452321 2.153010 2.709847 15 O 4.785188 4.153387 2.982336 2.584597 3.584873 16 H 4.925616 4.221438 2.781056 2.171475 3.455863 17 H 4.052255 2.706595 2.148798 3.462868 4.643233 18 O 6.007598 4.933769 3.939866 4.436667 5.676185 19 S 4.818003 3.909669 2.913862 3.225040 4.341279 6 7 8 9 10 6 C 0.000000 7 H 4.935388 0.000000 8 H 2.179333 5.558326 0.000000 9 H 3.437474 3.703055 2.491544 0.000000 10 C 4.227231 1.083545 4.591376 2.662706 0.000000 11 C 3.694452 2.702127 5.304441 4.634054 2.882234 12 H 2.134870 4.938712 4.304614 5.002006 4.639941 13 H 1.087518 6.016756 2.463400 4.306657 5.313025 14 H 4.052872 3.730385 5.924097 5.577246 3.950737 15 O 4.546623 2.883537 5.790212 4.810277 2.931310 16 H 4.614638 2.110461 6.008763 4.924580 2.685252 17 H 4.874503 1.792383 4.771443 2.454867 1.081610 18 O 6.338015 2.827950 6.861124 5.045756 2.981557 19 S 5.006975 2.542930 5.717013 4.254435 2.400000 11 12 13 14 15 11 C 0.000000 12 H 2.661029 0.000000 13 H 4.591889 2.495075 0.000000 14 H 1.084062 2.461707 4.774442 0.000000 15 O 2.038980 3.908029 5.447489 2.440244 0.000000 16 H 1.084263 3.717329 5.569069 1.812373 2.198731 17 H 3.960680 5.588562 5.934265 5.023558 3.763121 18 O 4.124698 6.270902 7.343793 4.817078 2.601875 19 S 3.076903 4.932711 5.981100 3.759147 1.453543 16 17 18 19 16 H 0.000000 17 H 3.712883 0.000000 18 O 3.693023 3.107835 0.000000 19 S 2.985631 2.867743 1.426016 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 2.732597 -1.112875 -0.467850 2 6 0 1.591485 -1.552038 0.113918 3 6 0 0.597201 -0.623270 0.648558 4 6 0 0.873960 0.804072 0.523787 5 6 0 2.106018 1.211488 -0.140831 6 6 0 2.998689 0.303997 -0.603246 7 1 0 -1.238598 -0.521133 1.788953 8 1 0 3.481154 -1.806848 -0.850339 9 1 0 1.382237 -2.615492 0.221311 10 6 0 -0.605321 -1.085201 1.114522 11 6 0 -0.069967 1.736581 0.873246 12 1 0 2.284377 2.282794 -0.240214 13 1 0 3.926790 0.604633 -1.083811 14 1 0 0.023581 2.780672 0.596996 15 8 0 -1.458945 1.195047 -0.517768 16 1 0 -0.876185 1.546728 1.572957 17 1 0 -0.851936 -2.138308 1.119720 18 8 0 -3.251730 -0.662272 -0.192128 19 16 0 -1.987124 -0.155736 -0.613689 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0012530 0.6903452 0.5924424 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.163859774538 -2.103028878646 -0.884108478641 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 3.007470601585 -2.932926660743 0.215273714235 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.128546155972 -1.177809486163 1.225596893921 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 1.651544890295 1.519475988019 0.989813874595 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 3.979797095696 2.289380633332 -0.266132128391 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 5.666700800059 0.574471163071 -1.139969838130 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 -2.340611187657 -0.984798503032 3.380631127233 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 6.578427489906 -3.414447802496 -1.606907937483 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 2.612049173193 -4.942563472804 0.418217072824 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 -1.143891099113 -2.050732552014 2.106141241705 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 -0.132218616393 3.281662627374 1.650195679267 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 4.316846773676 4.313855575411 -0.453938780656 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 7.420557517826 1.142590856069 -2.048106077180 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 0.044561498159 5.254708673906 1.128158835057 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O15 Shell 15 SP 6 bf 39 - 42 -2.757006648399 2.258311694716 -0.978439827743 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 H16 Shell 16 S 6 bf 43 - 43 -1.655749842391 2.922892462889 2.972457841435 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 44 - 44 -1.609925923771 -4.040816367267 2.115964038144 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O18 Shell 18 SP 6 bf 45 - 48 -6.144879338935 -1.251512532181 -0.363069409830 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 S19 Shell 19 SPD 6 bf 49 - 57 -3.755120326007 -0.294298233021 -1.159704248135 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 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.2602897366 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) = -0.357859600842E-02 A.U. after 22 cycles NFock= 21 Conv=0.71D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.70D-03 Max=7.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.27D-03 Max=8.80D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.22D-04 Max=5.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.42D-05 Max=7.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.81D-05 Max=2.54D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.59D-06 Max=9.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.34D-06 Max=2.58D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.59D-07 Max=5.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=1.49D-07 Max=1.18D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.17D-08 Max=3.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.40D-09 Max=4.57D-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 -- -1.17099 -1.10102 -1.08362 -1.01714 -0.99089 Alpha occ. eigenvalues -- -0.90441 -0.84735 -0.77456 -0.74887 -0.71694 Alpha occ. eigenvalues -- -0.63565 -0.61244 -0.59249 -0.56342 -0.54608 Alpha occ. eigenvalues -- -0.54126 -0.52995 -0.51888 -0.51220 -0.49638 Alpha occ. eigenvalues -- -0.48135 -0.45668 -0.44615 -0.43492 -0.42946 Alpha occ. eigenvalues -- -0.40006 -0.37901 -0.34470 -0.31174 Alpha virt. eigenvalues -- -0.03589 -0.01591 0.02120 0.03144 0.04115 Alpha virt. eigenvalues -- 0.08951 0.10072 0.14024 0.14174 0.15792 Alpha virt. eigenvalues -- 0.16715 0.18127 0.18712 0.19130 0.20478 Alpha virt. eigenvalues -- 0.20665 0.21078 0.21181 0.21392 0.22125 Alpha virt. eigenvalues -- 0.22275 0.22420 0.23618 0.27780 0.28729 Alpha virt. eigenvalues -- 0.29280 0.29877 0.32960 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17099 -1.10102 -1.08362 -1.01714 -0.99089 1 1 C 1S 0.00666 0.27081 -0.19612 0.37655 -0.14603 2 1PX -0.00459 -0.07864 0.04685 -0.01763 0.09351 3 1PY 0.00186 0.05844 -0.03913 0.06140 0.10362 4 1PZ 0.00199 0.03989 -0.02446 0.00933 -0.04717 5 2 C 1S 0.01753 0.29453 -0.18556 0.15557 -0.36794 6 1PX -0.00922 0.00515 -0.02386 0.16074 0.04761 7 1PY 0.00753 0.10637 -0.05892 0.01863 -0.01250 8 1PZ 0.00304 -0.00329 0.01038 -0.08057 -0.02329 9 3 C 1S 0.06062 0.37140 -0.15260 -0.26874 -0.32315 10 1PX -0.02730 0.03550 -0.05261 0.15202 0.04194 11 1PY 0.00730 0.04550 -0.00076 -0.06998 0.19057 12 1PZ -0.00134 -0.03210 0.02123 -0.06584 -0.00593 13 4 C 1S 0.04257 0.37341 -0.13908 -0.29717 0.27353 14 1PX -0.01986 0.00841 -0.05419 0.17226 0.04788 15 1PY -0.01077 -0.05446 0.03385 -0.02671 0.20749 16 1PZ 0.00175 -0.02261 0.01828 -0.07490 -0.03540 17 5 C 1S 0.01039 0.29587 -0.17932 0.12494 0.39221 18 1PX -0.00641 -0.03369 -0.00415 0.14174 -0.02367 19 1PY -0.00431 -0.09616 0.06367 -0.08814 0.00432 20 1PZ 0.00228 0.01640 -0.00030 -0.07166 0.01244 21 6 C 1S 0.00558 0.26561 -0.19104 0.35584 0.19698 22 1PX -0.00404 -0.09407 0.05699 -0.03660 -0.05437 23 1PY -0.00077 -0.02005 0.01734 -0.06165 0.13109 24 1PZ 0.00174 0.04823 -0.03003 0.01925 0.02840 25 7 H 1S 0.05119 0.06336 -0.01374 -0.13581 -0.09589 26 8 H 1S 0.00114 0.07784 -0.06035 0.14528 -0.05967 27 9 H 1S 0.00669 0.08984 -0.05713 0.04127 -0.16953 28 10 C 1S 0.08311 0.17301 -0.05222 -0.29742 -0.31058 29 1PX -0.01435 0.08843 -0.03132 -0.07095 -0.10503 30 1PY 0.02617 0.04731 0.00176 -0.06620 0.01128 31 1PZ -0.02442 -0.03511 0.00974 0.01888 0.04153 32 11 C 1S 0.03653 0.20296 -0.01992 -0.35614 0.29595 33 1PX -0.00799 0.05251 -0.04489 -0.05054 0.08872 34 1PY -0.02309 -0.07863 0.00909 0.08740 -0.01325 35 1PZ -0.00457 -0.03002 -0.00409 0.00537 -0.03707 36 12 H 1S 0.00291 0.09235 -0.05433 0.02664 0.18092 37 13 H 1S 0.00086 0.07526 -0.05793 0.13524 0.07938 38 14 H 1S 0.00836 0.06810 -0.00702 -0.12542 0.14035 39 15 O 1S 0.40079 0.24540 0.57182 0.14027 0.03116 40 1PX -0.10551 0.01320 -0.05133 -0.06665 0.02020 41 1PY -0.21271 -0.06764 -0.16900 -0.04945 0.01631 42 1PZ 0.00903 0.01417 -0.01454 -0.05066 0.01786 43 16 H 1S 0.02921 0.08054 0.00739 -0.15702 0.08983 44 17 H 1S 0.03007 0.05251 -0.02499 -0.09947 -0.13906 45 18 O 1S 0.48314 -0.29121 -0.46480 -0.03479 0.04819 46 1PX 0.23632 -0.08541 -0.12598 -0.01005 0.00345 47 1PY 0.12194 -0.02866 -0.02455 0.01150 0.00925 48 1PZ -0.06572 0.03623 0.04633 -0.00887 -0.00823 49 19 S 1S 0.62370 -0.02278 0.04660 0.03543 -0.00883 50 1PX -0.15711 0.18349 0.26692 -0.00712 -0.03664 51 1PY 0.11763 0.13451 0.31054 0.08601 0.01625 52 1PZ 0.12067 -0.01107 -0.04580 -0.04317 -0.01287 53 1D 0 -0.05595 0.00177 -0.01100 -0.01078 -0.00275 54 1D+1 -0.02790 0.01864 0.02547 -0.00259 -0.00427 55 1D-1 -0.00839 0.00932 0.01604 0.00089 0.00200 56 1D+2 0.00531 -0.03208 -0.06831 -0.01718 0.00345 57 1D-2 0.07722 -0.00490 0.00789 0.01000 0.00581 6 7 8 9 10 O O O O O Eigenvalues -- -0.90441 -0.84735 -0.77456 -0.74887 -0.71694 1 1 C 1S 0.31171 0.26113 0.11052 0.13216 -0.20070 2 1PX -0.08117 0.18234 0.14372 -0.00183 -0.05444 3 1PY -0.16145 0.09385 0.16920 -0.11610 0.13143 4 1PZ 0.04149 -0.09542 -0.07206 -0.00157 0.02700 5 2 C 1S 0.26763 -0.21082 -0.29729 -0.03046 0.13211 6 1PX 0.17945 0.11558 0.02756 0.15189 -0.20285 7 1PY -0.03066 -0.04880 0.19920 -0.05181 0.03432 8 1PZ -0.08987 -0.06431 -0.01014 -0.08525 0.10160 9 3 C 1S -0.15663 -0.16216 0.19361 -0.16241 0.13900 10 1PX 0.14612 -0.23834 0.01689 -0.05204 0.11057 11 1PY 0.04375 -0.03802 0.32108 0.07449 -0.11408 12 1PZ -0.06120 0.10802 0.00288 0.00204 -0.07509 13 4 C 1S 0.09963 -0.20602 0.23233 0.11998 -0.16612 14 1PX -0.14709 -0.18303 -0.09705 0.07902 -0.12779 15 1PY 0.13337 0.10539 -0.27989 0.09684 -0.06565 16 1PZ 0.06496 0.08504 0.05965 -0.03134 0.07247 17 5 C 1S -0.29757 -0.17005 -0.28042 0.08326 -0.11171 18 1PX -0.14071 0.16068 -0.06963 -0.13815 0.20515 19 1PY 0.04659 -0.02090 -0.18730 0.06202 -0.06242 20 1PZ 0.07041 -0.08810 0.03966 0.07551 -0.10816 21 6 C 1S -0.24901 0.31397 0.09275 -0.15631 0.19830 22 1PX 0.03944 0.12876 0.06456 -0.05072 0.07627 23 1PY -0.20880 -0.13129 -0.22930 -0.05533 0.11276 24 1PZ -0.02132 -0.06855 -0.03223 0.02669 -0.04063 25 7 H 1S -0.12737 0.21203 -0.07356 0.10482 -0.18257 26 8 H 1S 0.15749 0.17501 0.06008 0.10368 -0.17249 27 9 H 1S 0.11184 -0.08138 -0.25475 -0.00603 0.06938 28 10 C 1S -0.32486 0.33075 -0.16683 0.09846 -0.24489 29 1PX -0.04060 -0.09003 0.07037 -0.15603 0.12704 30 1PY -0.00119 0.00861 0.15672 0.00124 0.03114 31 1PZ 0.01264 0.05293 -0.03061 0.01659 -0.11342 32 11 C 1S 0.37973 0.25844 -0.15401 -0.08955 0.21780 33 1PX 0.01406 -0.10138 0.03967 0.13803 -0.12272 34 1PY 0.00271 0.03923 -0.18467 -0.04962 0.09432 35 1PZ -0.00030 0.05542 0.00200 -0.00956 0.10447 36 12 H 1S -0.12325 -0.06641 -0.24755 0.05662 -0.06225 37 13 H 1S -0.11961 0.20097 0.04624 -0.11291 0.16044 38 14 H 1S 0.17510 0.12674 -0.17686 -0.06572 0.13570 39 15 O 1S 0.04958 -0.03866 -0.05731 -0.42847 -0.27584 40 1PX 0.03672 0.04846 -0.01432 -0.09321 -0.04937 41 1PY 0.03869 0.02197 -0.04922 -0.25662 -0.14385 42 1PZ 0.03791 0.06996 -0.02479 -0.04976 0.01888 43 16 H 1S 0.16295 0.18783 -0.07690 -0.09742 0.18033 44 17 H 1S -0.14321 0.15968 -0.17632 0.06853 -0.15295 45 18 O 1S 0.06627 -0.03737 -0.01142 -0.42797 -0.27281 46 1PX -0.00676 0.01448 0.00315 0.19941 0.14506 47 1PY 0.00738 -0.01256 0.00913 0.05999 0.06830 48 1PZ -0.00801 0.02434 -0.01272 -0.05006 -0.07110 49 19 S 1S -0.03810 0.00877 0.02836 0.43195 0.29117 50 1PX -0.04066 0.04119 0.00064 0.07307 0.00337 51 1PY 0.01469 -0.04685 0.01460 -0.03336 -0.00330 52 1PZ -0.01381 0.06397 -0.02101 -0.00599 -0.03976 53 1D 0 -0.00252 0.01086 -0.00318 0.00798 0.00038 54 1D+1 -0.00435 0.00632 -0.00039 0.00620 0.00158 55 1D-1 0.00390 0.00200 0.00020 -0.00300 0.00630 56 1D+2 0.00600 0.00532 0.00091 -0.00864 0.00313 57 1D-2 0.00546 -0.00858 0.00375 -0.00781 -0.00244 11 12 13 14 15 O O O O O Eigenvalues -- -0.63565 -0.61244 -0.59249 -0.56342 -0.54608 1 1 C 1S 0.03187 -0.03115 0.18253 0.00314 -0.02745 2 1PX 0.27668 -0.11847 0.11406 0.01581 0.11835 3 1PY -0.18140 -0.27895 -0.12802 0.00366 -0.09679 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0.82387 26 8 H 1S 0.85919 27 9 H 1S 0.84010 28 10 C 1S 1.12763 29 1PX 1.08432 30 1PY 1.17115 31 1PZ 1.15734 32 11 C 1S 1.13714 33 1PX 0.96062 34 1PY 1.06922 35 1PZ 0.91780 36 12 H 1S 0.85750 37 13 H 1S 0.84608 38 14 H 1S 0.85263 39 15 O 1S 1.88421 40 1PX 1.61625 41 1PY 1.50641 42 1PZ 1.62279 43 16 H 1S 0.85397 44 17 H 1S 0.82469 45 18 O 1S 1.87440 46 1PX 1.49763 47 1PY 1.61804 48 1PZ 1.63449 49 19 S 1S 1.88374 50 1PX 0.80332 51 1PY 0.82704 52 1PZ 0.81885 53 1D 0 0.07437 54 1D+1 0.05163 55 1D-1 0.04679 56 1D+2 0.09605 57 1D-2 0.20721 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.057345 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.258084 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.798076 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.148815 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.068822 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.222372 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 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 0.823874 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859187 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.840102 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.540452 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.084783 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857502 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 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 0.846082 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852631 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.629664 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.853968 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.824692 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.624564 19 S 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 H 0.000000 17 H 0.000000 18 O 0.000000 19 S 4.808985 Mulliken charges: 1 1 C -0.057345 2 C -0.258084 3 C 0.201924 4 C -0.148815 5 C -0.068822 6 C -0.222372 7 H 0.176126 8 H 0.140813 9 H 0.159898 10 C -0.540452 11 C -0.084783 12 H 0.142498 13 H 0.153918 14 H 0.147369 15 O -0.629664 16 H 0.146032 17 H 0.175308 18 O -0.624564 19 S 1.191015 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.083467 2 C -0.098186 3 C 0.201924 4 C -0.148815 5 C 0.073676 6 C -0.068453 10 C -0.189018 11 C 0.208618 15 O -0.629664 18 O -0.624564 19 S 1.191015 APT charges: 1 1 C -0.057345 2 C -0.258084 3 C 0.201924 4 C -0.148815 5 C -0.068822 6 C -0.222372 7 H 0.176126 8 H 0.140813 9 H 0.159898 10 C -0.540452 11 C -0.084783 12 H 0.142498 13 H 0.153918 14 H 0.147369 15 O -0.629664 16 H 0.146032 17 H 0.175308 18 O -0.624564 19 S 1.191015 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.083467 2 C -0.098186 3 C 0.201924 4 C -0.148815 5 C 0.073676 6 C -0.068453 10 C -0.189018 11 C 0.208618 15 O -0.629664 18 O -0.624564 19 S 1.191015 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5310 Y= 0.6592 Z= -0.5048 Tot= 2.6637 N-N= 3.372602897366D+02 E-N=-6.030395185313D+02 KE=-3.431099732333D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170990 -0.902016 2 O -1.101025 -1.062165 3 O -1.083619 -0.912284 4 O -1.017137 -1.014963 5 O -0.990893 -1.003419 6 O -0.904407 -0.908805 7 O -0.847355 -0.860001 8 O -0.774560 -0.776789 9 O -0.748871 -0.652199 10 O -0.716938 -0.687611 11 O -0.635650 -0.620848 12 O -0.612443 -0.578709 13 O -0.592486 -0.609294 14 O -0.563415 -0.450349 15 O -0.546079 -0.406555 16 O -0.541257 -0.433543 17 O -0.529953 -0.525467 18 O -0.518876 -0.432520 19 O -0.512198 -0.529950 20 O -0.496379 -0.472842 21 O -0.481345 -0.445284 22 O -0.456684 -0.439344 23 O -0.446155 -0.336387 24 O -0.434924 -0.427523 25 O -0.429458 -0.289458 26 O -0.400062 -0.386372 27 O -0.379009 -0.366025 28 O -0.344698 -0.284762 29 O -0.311744 -0.340013 30 V -0.035892 -0.290761 31 V -0.015912 -0.168926 32 V 0.021199 -0.143465 33 V 0.031443 -0.253104 34 V 0.041149 -0.207047 35 V 0.089511 -0.192002 36 V 0.100718 -0.082096 37 V 0.140243 -0.214354 38 V 0.141736 -0.210642 39 V 0.157924 -0.225050 40 V 0.167154 -0.197488 41 V 0.181274 -0.218386 42 V 0.187119 -0.206758 43 V 0.191301 -0.215421 44 V 0.204778 -0.216718 45 V 0.206653 -0.239011 46 V 0.210776 -0.250376 47 V 0.211807 -0.249453 48 V 0.213921 -0.238243 49 V 0.221251 -0.221518 50 V 0.222747 -0.212256 51 V 0.224202 -0.223653 52 V 0.236185 -0.255932 53 V 0.277795 -0.062438 54 V 0.287289 -0.119653 55 V 0.292798 -0.095998 56 V 0.298773 -0.102251 57 V 0.329603 -0.036010 Total kinetic energy from orbitals=-3.431099732333D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 126.918 15.462 106.681 -18.879 -1.654 38.210 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 0.000006630 0.000023958 0.000012171 2 6 -0.000016658 0.000009310 -0.000012219 3 6 0.000007282 0.000001805 0.000001122 4 6 0.000016427 -0.000007193 -0.000001487 5 6 -0.000022366 0.000004125 -0.000007038 6 6 -0.000001929 -0.000025903 -0.000003586 7 1 0.000005158 -0.000000971 0.000006965 8 1 -0.000003371 -0.000002424 -0.000005619 9 1 0.000006063 -0.000004218 -0.000000232 10 6 0.001185110 -0.000786232 -0.001497494 11 6 -0.000861105 -0.000343636 0.000863385 12 1 0.000004426 -0.000001675 0.000001865 13 1 -0.000005500 0.000004648 0.000001171 14 1 -0.000000402 0.000003178 0.000009081 15 8 0.000874841 0.000339021 -0.000873445 16 1 0.000001184 -0.000001200 0.000000452 17 1 0.000005955 -0.000017962 0.000004723 18 8 0.000021230 0.000005284 0.000003713 19 16 -0.001222976 0.000800084 0.001496470 ------------------------------------------------------------------- Cartesian Forces: Max 0.001497494 RMS 0.000456776 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 0.005678077 RMS 0.001114870 Search for a saddle point. Step number 1 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.05871 0.00622 0.00761 0.00872 0.01101 Eigenvalues --- 0.01685 0.01979 0.02269 0.02279 0.02380 Eigenvalues --- 0.02556 0.02788 0.03048 0.03282 0.04079 Eigenvalues --- 0.04851 0.06372 0.06973 0.07932 0.08367 Eigenvalues --- 0.10280 0.10666 0.10800 0.10946 0.11166 Eigenvalues --- 0.11208 0.14104 0.14813 0.14987 0.16459 Eigenvalues --- 0.19613 0.23864 0.25957 0.26246 0.26389 Eigenvalues --- 0.26722 0.27411 0.27507 0.27878 0.28050 Eigenvalues --- 0.29882 0.40331 0.41424 0.42864 0.45386 Eigenvalues --- 0.49628 0.62335 0.64067 0.67517 0.70916 Eigenvalues --- 0.86530 Eigenvectors required to have negative eigenvalues: R16 D19 D17 D27 R18 1 -0.72880 -0.32343 -0.27225 0.20639 0.18381 A29 D30 R7 R9 R6 1 -0.15980 0.15854 0.13490 0.12197 -0.12151 RFO step: Lambda0=9.732240897D-05 Lambda=-4.05233983D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01981887 RMS(Int)= 0.00016954 Iteration 2 RMS(Cart)= 0.00020966 RMS(Int)= 0.00005707 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00005707 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55879 0.00015 0.00000 0.00028 0.00028 2.55907 R2 2.73630 0.00027 0.00000 0.00018 0.00018 2.73647 R3 2.05992 0.00000 0.00000 0.00019 0.00019 2.06011 R4 2.76253 -0.00008 0.00000 -0.00128 -0.00128 2.76125 R5 2.05820 0.00000 0.00000 0.00021 0.00021 2.05841 R6 2.75762 -0.00093 0.00000 0.00059 0.00059 2.75821 R7 2.58869 0.00027 0.00000 0.00341 0.00341 2.59211 R8 2.75516 -0.00012 0.00000 0.00168 0.00168 2.75684 R9 2.59292 -0.00098 0.00000 -0.00354 -0.00354 2.58937 R10 2.55933 0.00011 0.00000 -0.00044 -0.00044 2.55889 R11 2.06092 0.00000 0.00000 0.00010 0.00010 2.06101 R12 2.05511 0.00000 0.00000 0.00031 0.00031 2.05542 R13 2.04760 0.00001 0.00000 0.00287 0.00287 2.05047 R14 2.04395 -0.00002 0.00000 0.00177 0.00177 2.04571 R15 2.04858 -0.00001 0.00000 -0.00068 -0.00068 2.04790 R16 3.85311 -0.00035 0.00000 0.07713 0.07713 3.93024 R17 2.04896 0.00000 0.00000 -0.00079 -0.00079 2.04817 R18 2.74680 0.00021 0.00000 0.00021 0.00021 2.74701 R19 2.69478 0.00002 0.00000 0.00342 0.00342 2.69820 A1 2.10878 0.00004 0.00000 0.00001 0.00001 2.10879 A2 2.12116 -0.00002 0.00000 -0.00002 -0.00002 2.12114 A3 2.05325 -0.00003 0.00000 0.00001 0.00001 2.05326 A4 2.12264 -0.00028 0.00000 -0.00010 -0.00010 2.12254 A5 2.11876 0.00016 0.00000 -0.00028 -0.00028 2.11849 A6 2.04161 0.00013 0.00000 0.00038 0.00038 2.04199 A7 2.05011 0.00015 0.00000 0.00084 0.00084 2.05094 A8 2.10275 0.00103 0.00000 0.00022 0.00022 2.10297 A9 2.12398 -0.00125 0.00000 -0.00141 -0.00141 2.12257 A10 2.06300 0.00047 0.00000 -0.00089 -0.00089 2.06211 A11 2.10889 -0.00266 0.00000 0.00143 0.00143 2.11032 A12 2.10311 0.00213 0.00000 -0.00017 -0.00018 2.10294 A13 2.12397 -0.00040 0.00000 -0.00004 -0.00004 2.12393 A14 2.04232 0.00019 0.00000 -0.00042 -0.00042 2.04190 A15 2.11684 0.00020 0.00000 0.00047 0.00047 2.11730 A16 2.09742 0.00000 0.00000 0.00022 0.00022 2.09764 A17 2.05856 -0.00001 0.00000 -0.00021 -0.00021 2.05835 A18 2.12721 0.00001 0.00000 -0.00001 -0.00001 2.12720 A19 2.15223 0.00000 0.00000 -0.00528 -0.00546 2.14678 A20 2.12952 0.00001 0.00000 -0.00275 -0.00292 2.12660 A21 1.95046 -0.00001 0.00000 -0.00220 -0.00238 1.94808 A22 2.12974 0.00058 0.00000 0.00173 0.00168 2.13142 A23 1.68543 -0.00442 0.00000 -0.01345 -0.01341 1.67202 A24 2.16142 -0.00027 0.00000 0.00336 0.00310 2.16452 A25 1.71200 0.00347 0.00000 0.01680 0.01681 1.72881 A26 1.97932 -0.00009 0.00000 -0.00106 -0.00107 1.97825 A27 1.45778 0.00007 0.00000 -0.02620 -0.02616 1.43162 A28 2.14048 -0.00568 0.00000 -0.01238 -0.01238 2.12810 A29 2.25600 0.00000 0.00000 -0.00863 -0.00863 2.24738 D1 -0.01966 -0.00022 0.00000 -0.00046 -0.00046 -0.02011 D2 -3.14072 -0.00043 0.00000 -0.00056 -0.00056 -3.14128 D3 3.12257 0.00004 0.00000 -0.00023 -0.00023 3.12233 D4 0.00150 -0.00016 0.00000 -0.00034 -0.00034 0.00117 D5 0.00537 0.00017 0.00000 -0.00042 -0.00042 0.00495 D6 -3.13475 0.00022 0.00000 0.00003 0.00003 -3.13472 D7 -3.13683 -0.00009 0.00000 -0.00064 -0.00064 -3.13747 D8 0.00624 -0.00004 0.00000 -0.00019 -0.00019 0.00605 D9 0.00795 -0.00013 0.00000 0.00191 0.00191 0.00986 D10 3.03072 -0.00088 0.00000 -0.00148 -0.00148 3.02924 D11 3.12988 0.00007 0.00000 0.00200 0.00200 3.13188 D12 -0.13053 -0.00069 0.00000 -0.00139 -0.00139 -0.13192 D13 0.01678 0.00052 0.00000 -0.00248 -0.00248 0.01431 D14 3.02193 0.00013 0.00000 0.00053 0.00053 3.02246 D15 -3.00445 0.00112 0.00000 0.00083 0.00083 -3.00362 D16 0.00070 0.00073 0.00000 0.00383 0.00383 0.00453 D17 2.79475 0.00034 0.00000 -0.02183 -0.02180 2.77294 D18 0.01877 0.00034 0.00000 0.01409 0.01406 0.03283 D19 -0.47079 -0.00034 0.00000 -0.02520 -0.02517 -0.49596 D20 3.03643 -0.00034 0.00000 0.01072 0.01069 3.04712 D21 -0.03139 -0.00058 0.00000 0.00173 0.00173 -0.02966 D22 3.12194 -0.00038 0.00000 0.00118 0.00118 3.12312 D23 -3.03701 0.00019 0.00000 -0.00139 -0.00139 -3.03840 D24 0.11632 0.00039 0.00000 -0.00194 -0.00194 0.11438 D25 -2.90919 0.00171 0.00000 0.00728 0.00728 -2.90190 D26 -1.09694 0.00310 0.00000 0.01904 0.01905 -1.07789 D27 0.41434 0.00023 0.00000 -0.02125 -0.02127 0.39307 D28 0.09283 0.00117 0.00000 0.01030 0.01030 0.10313 D29 1.90508 0.00256 0.00000 0.02206 0.02207 1.92715 D30 -2.86683 -0.00031 0.00000 -0.01823 -0.01825 -2.88508 D31 0.02063 0.00024 0.00000 -0.00024 -0.00024 0.02038 D32 -3.12250 0.00019 0.00000 -0.00071 -0.00071 -3.12321 D33 -3.13320 0.00003 0.00000 0.00033 0.00033 -3.13287 D34 0.00686 -0.00002 0.00000 -0.00014 -0.00014 0.00672 D35 0.98844 -0.00020 0.00000 -0.00148 -0.00128 0.98716 D36 -3.13495 0.00012 0.00000 0.00090 0.00095 -3.13400 D37 -1.16603 -0.00019 0.00000 -0.00403 -0.00428 -1.17031 D38 1.81152 0.00001 0.00000 0.01110 0.01110 1.82262 Item Value Threshold Converged? Maximum Force 0.005678 0.000450 NO RMS Force 0.001115 0.000300 NO Maximum Displacement 0.070683 0.001800 NO RMS Displacement 0.019886 0.001200 NO Predicted change in Energy=-1.557372D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.728581 1.111734 -0.470673 2 6 0 -1.582140 1.546772 0.104022 3 6 0 -0.592895 0.614929 0.640804 4 6 0 -0.878045 -0.811815 0.524749 5 6 0 -2.116625 -1.214932 -0.132270 6 6 0 -3.004811 -0.304196 -0.596258 7 1 0 1.236773 0.510969 1.790451 8 1 0 -3.473870 1.808476 -0.854795 9 1 0 -1.365287 2.609593 0.203414 10 6 0 0.616946 1.071489 1.098357 11 6 0 0.058759 -1.747803 0.876707 12 1 0 -2.302260 -2.285697 -0.224480 13 1 0 -3.936972 -0.601304 -1.071495 14 1 0 -0.037740 -2.791488 0.601344 15 8 0 1.475062 -1.167430 -0.531410 16 1 0 0.879517 -1.557619 1.558547 17 1 0 0.864235 2.125389 1.105185 18 8 0 3.246790 0.696956 -0.162644 19 16 0 1.982861 0.193140 -0.595463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354200 0.000000 3 C 2.458323 1.461189 0.000000 4 C 2.848752 2.497137 1.459581 0.000000 5 C 2.429482 2.822856 2.503555 1.458855 0.000000 6 C 1.448079 2.437307 2.862246 2.457126 1.354104 7 H 4.604088 3.444300 2.163372 2.797179 4.233305 8 H 1.090163 2.136928 3.458524 3.937941 3.391925 9 H 2.134607 1.089263 2.183251 3.470835 3.912057 10 C 3.695405 2.459792 1.371684 2.472015 3.770222 11 C 4.214457 3.760827 2.462277 1.370237 2.456478 12 H 3.432913 3.913349 3.476244 2.182215 1.090642 13 H 2.180756 3.397250 3.948930 3.456783 2.138305 14 H 4.860554 4.631739 3.451584 2.151996 2.710255 15 O 4.782143 4.137288 2.971083 2.603661 3.614110 16 H 4.925601 4.220503 2.780326 2.171172 3.457335 17 H 4.052056 2.705898 2.149505 3.464046 4.644844 18 O 5.997665 4.910384 3.923702 4.445578 5.694073 19 S 4.801778 3.876962 2.888041 3.232583 4.359243 6 7 8 9 10 6 C 0.000000 7 H 4.934765 0.000000 8 H 2.179505 5.556168 0.000000 9 H 3.437686 3.700489 2.491530 0.000000 10 C 4.228635 1.085063 4.592682 2.663819 0.000000 11 C 3.693114 2.706418 5.303272 4.633372 2.882553 12 H 2.134980 4.940247 4.304906 5.002487 4.641374 13 H 1.087680 6.016272 2.463425 4.306835 5.314571 14 H 4.052701 3.734245 5.923428 5.576057 3.949459 15 O 4.562745 2.874864 5.783816 4.782620 2.899183 16 H 4.615437 2.111982 6.008893 4.923534 2.681964 17 H 4.875174 1.792965 4.770861 2.453245 1.082545 18 O 6.346089 2.808797 6.847031 5.006339 2.940490 19 S 5.012406 2.519969 5.696708 4.205656 2.346539 11 12 13 14 15 11 C 0.000000 12 H 2.660142 0.000000 13 H 4.590841 2.495375 0.000000 14 H 1.083704 2.462897 4.774862 0.000000 15 O 2.079793 3.951315 5.468300 2.491840 0.000000 16 H 1.083845 3.719273 5.570478 1.811086 2.207904 17 H 3.962653 5.590383 5.935014 5.024251 3.727494 18 O 4.149776 6.300159 7.356489 4.851913 2.598258 19 S 3.104305 4.964325 5.991842 3.797786 1.453655 16 17 18 19 16 H 0.000000 17 H 3.710838 0.000000 18 O 3.694535 3.053585 0.000000 19 S 2.987019 2.806620 1.427824 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 2.716746 -1.141837 -0.450261 2 6 0 1.563331 -1.555597 0.126188 3 6 0 0.583543 -0.605060 0.647311 4 6 0 0.886085 0.816537 0.513500 5 6 0 2.131519 1.196201 -0.144533 6 6 0 3.010270 0.268929 -0.593491 7 1 0 -1.248480 -0.464205 1.789253 8 1 0 3.454908 -1.852397 -0.822657 9 1 0 1.333480 -2.614361 0.238792 10 6 0 -0.633144 -1.041128 1.106696 11 6 0 -0.040616 1.768160 0.849939 12 1 0 2.330225 2.263373 -0.250166 13 1 0 3.947453 0.548640 -1.069410 14 1 0 0.069233 2.806905 0.561223 15 8 0 -1.459163 1.186177 -0.555250 16 1 0 -0.865798 1.596752 1.531418 17 1 0 -0.893021 -2.091830 1.126524 18 8 0 -3.254216 -0.651979 -0.168068 19 16 0 -1.982961 -0.168981 -0.603158 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0107190 0.6911930 0.5921653 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3317605476 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\tutorial part 3\xylene opt TS pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 0.008810 0.000434 0.003682 Ang= 1.10 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) = -0.372676915742E-02 A.U. after 16 cycles NFock= 15 Conv=0.35D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026798 -0.000034295 -0.000012977 2 6 0.000044897 -0.000017006 0.000039850 3 6 -0.000229353 -0.000075331 -0.000039921 4 6 -0.000139231 0.000141526 -0.000048740 5 6 0.000040380 -0.000001807 0.000033992 6 6 -0.000013643 0.000038838 -0.000007169 7 1 -0.000017160 -0.000010916 0.000087063 8 1 0.000000293 0.000000648 -0.000001277 9 1 -0.000000966 0.000000194 -0.000001366 10 6 0.000094258 0.000077688 0.000031671 11 6 0.000127774 -0.000042496 -0.000041780 12 1 -0.000000558 0.000000188 -0.000000067 13 1 0.000000886 0.000000007 -0.000000150 14 1 -0.000037684 -0.000047724 0.000048722 15 8 -0.000011298 -0.000130819 -0.000015486 16 1 0.000018521 -0.000003772 0.000027028 17 1 -0.000041245 0.000077843 0.000080307 18 8 0.000065169 0.000017584 0.000025596 19 16 0.000125758 0.000009651 -0.000205298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000229353 RMS 0.000067287 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 0.000671411 RMS 0.000150482 Search for a saddle point. Step number 2 out of a maximum of 96 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 --- -0.06119 0.00622 0.00762 0.00871 0.01101 Eigenvalues --- 0.01685 0.01971 0.02271 0.02276 0.02382 Eigenvalues --- 0.02598 0.02784 0.03048 0.03271 0.04083 Eigenvalues --- 0.04843 0.06372 0.06969 0.07943 0.08373 Eigenvalues --- 0.10284 0.10679 0.10834 0.10946 0.11168 Eigenvalues --- 0.11208 0.14104 0.14813 0.14987 0.16459 Eigenvalues --- 0.19620 0.23894 0.25971 0.26246 0.26391 Eigenvalues --- 0.26725 0.27416 0.27507 0.27878 0.28050 Eigenvalues --- 0.29942 0.40333 0.41424 0.42898 0.45386 Eigenvalues --- 0.49648 0.62403 0.64067 0.67519 0.70923 Eigenvalues --- 0.86850 Eigenvectors required to have negative eigenvalues: R16 D19 D17 D27 R18 1 -0.74397 -0.30582 -0.25566 0.21141 0.18261 D30 A29 R7 R9 R6 1 0.16108 -0.15436 0.13295 0.12149 -0.12084 RFO step: Lambda0=1.414178524D-06 Lambda=-3.63464421D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00149685 RMS(Int)= 0.00000088 Iteration 2 RMS(Cart)= 0.00000130 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55907 0.00000 0.00000 0.00011 0.00011 2.55918 R2 2.73647 -0.00006 0.00000 -0.00015 -0.00015 2.73632 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76125 -0.00003 0.00000 -0.00016 -0.00016 2.76109 R5 2.05841 0.00000 0.00000 -0.00002 -0.00002 2.05839 R6 2.75821 0.00006 0.00000 -0.00040 -0.00040 2.75781 R7 2.59211 0.00015 0.00000 0.00030 0.00030 2.59241 R8 2.75684 -0.00001 0.00000 -0.00030 -0.00030 2.75654 R9 2.58937 0.00029 0.00000 0.00061 0.00061 2.58999 R10 2.55889 0.00001 0.00000 0.00014 0.00014 2.55903 R11 2.06101 0.00000 0.00000 -0.00001 -0.00001 2.06101 R12 2.05542 0.00000 0.00000 -0.00002 -0.00002 2.05540 R13 2.05047 0.00005 0.00000 0.00001 0.00001 2.05048 R14 2.04571 0.00007 0.00000 0.00009 0.00009 2.04580 R15 2.04790 0.00004 0.00000 0.00015 0.00015 2.04805 R16 3.93024 0.00023 0.00000 -0.00484 -0.00484 3.92540 R17 2.04817 0.00003 0.00000 0.00015 0.00015 2.04832 R18 2.74701 0.00010 0.00000 0.00058 0.00058 2.74759 R19 2.69820 0.00007 0.00000 0.00008 0.00008 2.69827 A1 2.10879 -0.00001 0.00000 0.00000 0.00000 2.10879 A2 2.12114 0.00001 0.00000 -0.00005 -0.00005 2.12109 A3 2.05326 0.00001 0.00000 0.00005 0.00005 2.05331 A4 2.12254 0.00004 0.00000 -0.00007 -0.00007 2.12248 A5 2.11849 -0.00002 0.00000 -0.00003 -0.00003 2.11846 A6 2.04199 -0.00002 0.00000 0.00010 0.00010 2.04208 A7 2.05094 -0.00001 0.00000 0.00003 0.00003 2.05097 A8 2.10297 -0.00013 0.00000 0.00008 0.00008 2.10305 A9 2.12257 0.00015 0.00000 -0.00006 -0.00006 2.12250 A10 2.06211 -0.00006 0.00000 0.00016 0.00016 2.06227 A11 2.11032 0.00034 0.00000 -0.00019 -0.00019 2.11013 A12 2.10294 -0.00028 0.00000 0.00007 0.00007 2.10301 A13 2.12393 0.00005 0.00000 -0.00007 -0.00007 2.12386 A14 2.04190 -0.00003 0.00000 0.00013 0.00013 2.04203 A15 2.11730 -0.00003 0.00000 -0.00006 -0.00006 2.11724 A16 2.09764 -0.00001 0.00000 -0.00005 -0.00005 2.09759 A17 2.05835 0.00001 0.00000 0.00008 0.00008 2.05843 A18 2.12720 0.00001 0.00000 -0.00003 -0.00003 2.12716 A19 2.14678 -0.00003 0.00000 -0.00015 -0.00015 2.14663 A20 2.12660 -0.00003 0.00000 -0.00025 -0.00025 2.12635 A21 1.94808 0.00001 0.00000 -0.00010 -0.00010 1.94798 A22 2.13142 -0.00009 0.00000 -0.00019 -0.00019 2.13123 A23 1.67202 0.00062 0.00000 0.00121 0.00121 1.67323 A24 2.16452 0.00005 0.00000 -0.00017 -0.00017 2.16435 A25 1.72881 -0.00042 0.00000 0.00009 0.00009 1.72889 A26 1.97825 0.00000 0.00000 -0.00005 -0.00005 1.97820 A27 1.43162 -0.00004 0.00000 0.00143 0.00143 1.43305 A28 2.12810 0.00067 0.00000 0.00012 0.00012 2.12822 A29 2.24738 -0.00002 0.00000 -0.00044 -0.00044 2.24693 D1 -0.02011 0.00003 0.00000 -0.00002 -0.00002 -0.02013 D2 -3.14128 0.00006 0.00000 -0.00006 -0.00006 -3.14135 D3 3.12233 0.00000 0.00000 0.00000 0.00000 3.12234 D4 0.00117 0.00002 0.00000 -0.00004 -0.00004 0.00112 D5 0.00495 -0.00002 0.00000 -0.00010 -0.00010 0.00485 D6 -3.13472 -0.00003 0.00000 -0.00009 -0.00009 -3.13480 D7 -3.13747 0.00001 0.00000 -0.00012 -0.00012 -3.13759 D8 0.00605 0.00000 0.00000 -0.00010 -0.00010 0.00595 D9 0.00986 0.00001 0.00000 0.00018 0.00018 0.01004 D10 3.02924 0.00012 0.00000 0.00057 0.00057 3.02982 D11 3.13188 -0.00001 0.00000 0.00022 0.00022 3.13211 D12 -0.13192 0.00010 0.00000 0.00062 0.00062 -0.13130 D13 0.01431 -0.00006 0.00000 -0.00022 -0.00022 0.01409 D14 3.02246 0.00000 0.00000 0.00011 0.00011 3.02257 D15 -3.00362 -0.00015 0.00000 -0.00063 -0.00063 -3.00425 D16 0.00453 -0.00009 0.00000 -0.00030 -0.00030 0.00424 D17 2.77294 -0.00011 0.00000 -0.00075 -0.00075 2.77219 D18 0.03283 0.00004 0.00000 0.00082 0.00082 0.03366 D19 -0.49596 -0.00001 0.00000 -0.00033 -0.00033 -0.49629 D20 3.04712 0.00014 0.00000 0.00124 0.00124 3.04836 D21 -0.02966 0.00008 0.00000 0.00011 0.00011 -0.02955 D22 3.12312 0.00005 0.00000 0.00009 0.00009 3.12320 D23 -3.03840 -0.00004 0.00000 -0.00020 -0.00020 -3.03860 D24 0.11438 -0.00006 0.00000 -0.00022 -0.00022 0.11415 D25 -2.90190 -0.00028 0.00000 -0.00205 -0.00205 -2.90395 D26 -1.07789 -0.00039 0.00000 -0.00118 -0.00118 -1.07907 D27 0.39307 -0.00002 0.00000 0.00134 0.00134 0.39441 D28 0.10313 -0.00019 0.00000 -0.00170 -0.00170 0.10143 D29 1.92715 -0.00031 0.00000 -0.00083 -0.00083 1.92631 D30 -2.88508 0.00007 0.00000 0.00169 0.00169 -2.88339 D31 0.02038 -0.00003 0.00000 0.00005 0.00005 0.02044 D32 -3.12321 -0.00003 0.00000 0.00003 0.00003 -3.12318 D33 -3.13287 -0.00001 0.00000 0.00007 0.00007 -3.13280 D34 0.00672 0.00000 0.00000 0.00006 0.00006 0.00678 D35 0.98716 0.00003 0.00000 0.00119 0.00119 0.98836 D36 -3.13400 0.00000 0.00000 0.00133 0.00133 -3.13267 D37 -1.17031 0.00004 0.00000 0.00144 0.00144 -1.16886 D38 1.82262 0.00000 0.00000 -0.00211 -0.00211 1.82051 Item Value Threshold Converged? Maximum Force 0.000671 0.000450 NO RMS Force 0.000150 0.000300 YES Maximum Displacement 0.007430 0.001800 NO RMS Displacement 0.001496 0.001200 NO Predicted change in Energy=-1.110196D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.729357 1.111729 -0.470275 2 6 0 -1.582871 1.547122 0.104200 3 6 0 -0.593185 0.615538 0.640389 4 6 0 -0.877669 -0.811083 0.523855 5 6 0 -2.116137 -1.214684 -0.132727 6 6 0 -3.005003 -0.304207 -0.596137 7 1 0 1.236176 0.511927 1.790673 8 1 0 -3.475022 1.808296 -0.853978 9 1 0 -1.366440 2.610006 0.203738 10 6 0 0.616538 1.072438 1.098398 11 6 0 0.059969 -1.746811 0.875545 12 1 0 -2.301314 -2.285499 -0.225227 13 1 0 -3.937193 -0.601671 -1.071069 14 1 0 -0.037016 -2.790845 0.601366 15 8 0 1.474645 -1.169210 -0.531570 16 1 0 0.879974 -1.556472 1.558376 17 1 0 0.862778 2.126623 1.106571 18 8 0 3.248480 0.693024 -0.161810 19 16 0 1.984364 0.190939 -0.596228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354259 0.000000 3 C 2.458253 1.461104 0.000000 4 C 2.848552 2.496908 1.459370 0.000000 5 C 2.429439 2.822779 2.503359 1.458697 0.000000 6 C 1.447997 2.437283 2.862131 2.457001 1.354179 7 H 4.604031 3.444248 2.163435 2.797057 4.233043 8 H 1.090161 2.136950 3.458438 3.937742 3.391929 9 H 2.134636 1.089254 2.183229 3.470623 3.911970 10 C 3.695577 2.459909 1.371845 2.471924 3.770160 11 C 4.214596 3.760836 2.462235 1.370561 2.456666 12 H 3.432845 3.913268 3.476063 2.182153 1.090638 13 H 2.180725 3.397263 3.948807 3.456634 2.138344 14 H 4.860782 4.631933 3.451709 2.152246 2.710336 15 O 4.783312 4.138969 2.972328 2.602991 3.613151 16 H 4.925646 4.220489 2.780382 2.171440 3.457359 17 H 4.052146 2.705877 2.149542 3.463934 4.644796 18 O 6.000416 4.913470 3.925291 4.444950 5.693795 19 S 4.804465 3.880077 2.890201 3.232626 4.359440 6 7 8 9 10 6 C 0.000000 7 H 4.934626 0.000000 8 H 2.179465 5.556091 0.000000 9 H 3.437634 3.700528 2.491510 0.000000 10 C 4.228730 1.085066 4.592834 2.663969 0.000000 11 C 3.693374 2.706071 5.303414 4.633338 2.882290 12 H 2.135011 4.939968 4.304890 5.002397 4.641291 13 H 1.087668 6.016096 2.463467 4.306829 5.314667 14 H 4.052941 3.734136 5.923683 5.576260 3.949573 15 O 4.562855 2.876786 5.785214 4.784863 2.901401 16 H 4.615533 2.111661 6.008920 4.923511 2.681817 17 H 4.875232 1.792949 4.770912 2.453198 1.082593 18 O 6.347374 2.809688 6.850431 5.010581 2.942651 19 S 5.013876 2.521926 5.699753 4.209480 2.349414 11 12 13 14 15 11 C 0.000000 12 H 2.660365 0.000000 13 H 4.591074 2.495361 0.000000 14 H 1.083784 2.462860 4.775029 0.000000 15 O 2.077234 3.949407 5.468194 2.489652 0.000000 16 H 1.083927 3.719317 5.570523 1.811193 2.207143 17 H 3.962496 5.590348 5.935101 5.024576 3.731006 18 O 4.146746 6.298876 7.357776 4.849151 2.598293 19 S 3.102303 4.963610 5.993208 3.796215 1.453960 16 17 18 19 16 H 0.000000 17 H 3.710743 0.000000 18 O 3.691759 3.058687 0.000000 19 S 2.985873 2.811469 1.427865 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 2.718895 -1.139336 -0.451235 2 6 0 1.565852 -1.555256 0.124542 3 6 0 0.584762 -0.606555 0.646321 4 6 0 0.885299 0.815371 0.513800 5 6 0 2.130232 1.197518 -0.143393 6 6 0 3.010508 0.271892 -0.592986 7 1 0 -1.247028 -0.469195 1.789181 8 1 0 3.458078 -1.848559 -0.824147 9 1 0 1.337420 -2.614443 0.235975 10 6 0 -0.631378 -1.044674 1.105684 11 6 0 -0.043109 1.765448 0.851219 12 1 0 2.327477 2.265060 -0.247986 13 1 0 3.947432 0.553438 -1.068304 14 1 0 0.066237 2.805015 0.564984 15 8 0 -1.459535 1.186669 -0.553649 16 1 0 -0.867345 1.592259 1.533523 17 1 0 -0.889228 -2.095924 1.125557 18 8 0 -3.254930 -0.651466 -0.167718 19 16 0 -1.983980 -0.168482 -0.603848 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112661 0.6908354 0.5919287 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3136849487 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\tutorial part 3\xylene opt TS pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000707 -0.000031 -0.000286 Ang= -0.09 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) = -0.372777001041E-02 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001151 0.000001645 0.000000478 2 6 -0.000001942 0.000000988 -0.000001838 3 6 0.000009542 0.000001210 -0.000005691 4 6 0.000007179 -0.000012583 0.000008051 5 6 -0.000002062 0.000000497 -0.000002970 6 6 0.000000969 -0.000002302 0.000000477 7 1 0.000004252 0.000000852 -0.000006296 8 1 -0.000000054 0.000000019 0.000000018 9 1 0.000000049 0.000000059 0.000000134 10 6 -0.000000564 -0.000003649 -0.000002169 11 6 -0.000002206 0.000000118 0.000001806 12 1 -0.000000052 -0.000000058 -0.000000011 13 1 -0.000000105 -0.000000041 0.000000015 14 1 -0.000000928 0.000003024 -0.000003961 15 8 -0.000004534 0.000013658 0.000001674 16 1 -0.000003247 0.000000447 -0.000000519 17 1 0.000006563 -0.000005678 -0.000007282 18 8 -0.000003212 0.000000493 -0.000000127 19 16 -0.000010799 0.000001301 0.000018210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018210 RMS 0.000004870 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 0.000067028 RMS 0.000015483 Search for a saddle point. Step number 3 out of a maximum of 96 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 --- -0.06860 0.00575 0.00745 0.00868 0.01101 Eigenvalues --- 0.01687 0.01973 0.02273 0.02275 0.02391 Eigenvalues --- 0.02630 0.02782 0.03049 0.03269 0.04080 Eigenvalues --- 0.04842 0.06379 0.06977 0.07950 0.08390 Eigenvalues --- 0.10293 0.10695 0.10940 0.10995 0.11184 Eigenvalues --- 0.11208 0.14104 0.14813 0.14987 0.16459 Eigenvalues --- 0.19642 0.23950 0.25997 0.26247 0.26395 Eigenvalues --- 0.26731 0.27425 0.27507 0.27878 0.28050 Eigenvalues --- 0.30073 0.40334 0.41426 0.42976 0.45386 Eigenvalues --- 0.49696 0.62552 0.64067 0.67531 0.70941 Eigenvalues --- 0.87569 Eigenvectors required to have negative eigenvalues: R16 D19 D17 D27 R18 1 -0.74750 -0.29146 -0.24490 0.21165 0.18290 D30 A29 R7 R6 R9 1 0.16302 -0.15213 0.13322 -0.12070 0.12046 RFO step: Lambda0=2.025937740D-08 Lambda=-4.24744297D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016891 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55918 0.00000 0.00000 -0.00001 -0.00001 2.55917 R2 2.73632 0.00000 0.00000 0.00001 0.00001 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76109 0.00000 0.00000 0.00001 0.00001 2.76110 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75781 -0.00001 0.00000 0.00004 0.00004 2.75785 R7 2.59241 0.00000 0.00000 -0.00001 -0.00001 2.59240 R8 2.75654 0.00000 0.00000 0.00003 0.00003 2.75657 R9 2.58999 -0.00003 0.00000 -0.00006 -0.00006 2.58993 R10 2.55903 0.00000 0.00000 -0.00001 -0.00001 2.55901 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.05048 0.00000 0.00000 0.00001 0.00001 2.05049 R14 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 R15 2.04805 0.00000 0.00000 -0.00001 -0.00001 2.04805 R16 3.92540 -0.00002 0.00000 0.00061 0.00061 3.92601 R17 2.04832 0.00000 0.00000 -0.00002 -0.00002 2.04830 R18 2.74759 0.00000 0.00000 -0.00006 -0.00006 2.74753 R19 2.69827 0.00000 0.00000 0.00000 0.00000 2.69828 A1 2.10879 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.12248 0.00000 0.00000 0.00001 0.00001 2.12249 A5 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A6 2.04208 0.00000 0.00000 -0.00001 -0.00001 2.04207 A7 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 A8 2.10305 0.00001 0.00000 -0.00002 -0.00002 2.10303 A9 2.12250 -0.00001 0.00000 0.00002 0.00002 2.12252 A10 2.06227 0.00001 0.00000 -0.00002 -0.00002 2.06225 A11 2.11013 -0.00003 0.00000 0.00003 0.00003 2.11016 A12 2.10301 0.00003 0.00000 -0.00002 -0.00002 2.10299 A13 2.12386 -0.00001 0.00000 0.00001 0.00001 2.12387 A14 2.04203 0.00000 0.00000 -0.00001 -0.00001 2.04202 A15 2.11724 0.00000 0.00000 0.00000 0.00000 2.11725 A16 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A17 2.05843 0.00000 0.00000 -0.00001 -0.00001 2.05843 A18 2.12716 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.14663 0.00000 0.00000 0.00001 0.00001 2.14664 A20 2.12635 0.00001 0.00000 0.00004 0.00004 2.12638 A21 1.94798 0.00000 0.00000 -0.00001 -0.00001 1.94797 A22 2.13123 0.00001 0.00000 -0.00001 -0.00001 2.13122 A23 1.67323 -0.00007 0.00000 -0.00018 -0.00018 1.67305 A24 2.16435 0.00000 0.00000 0.00003 0.00003 2.16438 A25 1.72889 0.00005 0.00000 0.00012 0.00012 1.72902 A26 1.97820 0.00000 0.00000 0.00002 0.00002 1.97823 A27 1.43305 0.00000 0.00000 -0.00016 -0.00016 1.43289 A28 2.12822 -0.00006 0.00000 0.00002 0.00002 2.12824 A29 2.24693 0.00000 0.00000 0.00004 0.00004 2.24697 D1 -0.02013 0.00000 0.00000 0.00000 0.00000 -0.02013 D2 -3.14135 -0.00001 0.00000 0.00001 0.00001 -3.14134 D3 3.12234 0.00000 0.00000 0.00000 0.00000 3.12234 D4 0.00112 0.00000 0.00000 0.00001 0.00001 0.00113 D5 0.00485 0.00000 0.00000 0.00000 0.00000 0.00484 D6 -3.13480 0.00000 0.00000 0.00000 0.00000 -3.13481 D7 -3.13759 0.00000 0.00000 0.00000 0.00000 -3.13759 D8 0.00595 0.00000 0.00000 0.00000 0.00000 0.00595 D9 0.01004 0.00000 0.00000 0.00000 0.00000 0.01004 D10 3.02982 -0.00001 0.00000 0.00000 0.00000 3.02982 D11 3.13211 0.00000 0.00000 0.00000 0.00000 3.13210 D12 -0.13130 -0.00001 0.00000 0.00000 0.00000 -0.13130 D13 0.01409 0.00001 0.00000 -0.00001 -0.00001 0.01408 D14 3.02257 0.00000 0.00000 -0.00007 -0.00007 3.02250 D15 -3.00425 0.00002 0.00000 -0.00001 -0.00001 -3.00426 D16 0.00424 0.00001 0.00000 -0.00007 -0.00007 0.00416 D17 2.77219 0.00001 0.00000 0.00006 0.00006 2.77226 D18 0.03366 0.00000 0.00000 -0.00007 -0.00007 0.03359 D19 -0.49629 0.00000 0.00000 0.00007 0.00007 -0.49622 D20 3.04836 -0.00001 0.00000 -0.00007 -0.00007 3.04829 D21 -0.02955 -0.00001 0.00000 0.00001 0.00001 -0.02954 D22 3.12320 -0.00001 0.00000 0.00001 0.00001 3.12321 D23 -3.03860 0.00000 0.00000 0.00007 0.00007 -3.03853 D24 0.11415 0.00001 0.00000 0.00007 0.00007 0.11422 D25 -2.90395 0.00003 0.00000 0.00015 0.00015 -2.90380 D26 -1.07907 0.00004 0.00000 0.00018 0.00018 -1.07889 D27 0.39441 0.00000 0.00000 -0.00013 -0.00013 0.39428 D28 0.10143 0.00002 0.00000 0.00009 0.00009 0.10152 D29 1.92631 0.00003 0.00000 0.00011 0.00011 1.92643 D30 -2.88339 -0.00001 0.00000 -0.00020 -0.00020 -2.88359 D31 0.02044 0.00000 0.00000 -0.00001 -0.00001 0.02043 D32 -3.12318 0.00000 0.00000 -0.00001 -0.00001 -3.12318 D33 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D34 0.00678 0.00000 0.00000 0.00000 0.00000 0.00677 D35 0.98836 0.00000 0.00000 0.00008 0.00008 0.98844 D36 -3.13267 0.00000 0.00000 0.00005 0.00005 -3.13262 D37 -1.16886 0.00000 0.00000 0.00004 0.00004 -1.16882 D38 1.82051 0.00000 0.00000 -0.00009 -0.00009 1.82042 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000596 0.001800 YES RMS Displacement 0.000169 0.001200 YES Predicted change in Energy=-1.110753D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3718 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3706 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0877 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0851 -DE/DX = 0.0 ! ! R14 R(10,17) 1.0826 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0838 -DE/DX = 0.0 ! ! R16 R(11,15) 2.0772 -DE/DX = 0.0 ! ! R17 R(11,16) 1.0839 -DE/DX = 0.0 ! ! R18 R(15,19) 1.454 -DE/DX = 0.0 ! ! R19 R(18,19) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8245 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5294 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6461 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.609 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3787 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0026 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5121 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4957 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.6104 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1594 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.9013 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4933 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6879 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9997 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3092 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1829 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.9395 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8776 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.9928 -DE/DX = 0.0 ! ! A20 A(3,10,17) 121.8306 -DE/DX = 0.0 ! ! A21 A(7,10,17) 111.6112 -DE/DX = 0.0 ! ! A22 A(4,11,14) 122.1106 -DE/DX = 0.0 ! ! A23 A(4,11,15) 95.8689 -DE/DX = -0.0001 ! ! A24 A(4,11,16) 124.0082 -DE/DX = 0.0 ! ! A25 A(14,11,15) 99.0583 -DE/DX = 0.0 ! ! A26 A(14,11,16) 113.3427 -DE/DX = 0.0 ! ! A27 A(15,11,16) 82.1079 -DE/DX = 0.0 ! ! A28 A(11,15,19) 121.9379 -DE/DX = -0.0001 ! ! A29 A(15,19,18) 128.7398 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.1535 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.9859 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 178.8966 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0643 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2777 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.611 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7706 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.3407 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.5753 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 173.5958 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.4565 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -7.523 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8071 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 173.1806 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -172.1307 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.2428 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 158.8351 -DE/DX = 0.0 ! ! D18 D(2,3,10,17) 1.9284 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -28.4351 -DE/DX = 0.0 ! ! D20 D(4,3,10,17) 174.6583 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.6931 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 178.9464 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -174.099 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 6.5405 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -166.3843 -DE/DX = 0.0 ! ! D26 D(3,4,11,15) -61.8263 -DE/DX = 0.0 ! ! D27 D(3,4,11,16) 22.5982 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 5.8116 -DE/DX = 0.0 ! ! D29 D(5,4,11,15) 110.3695 -DE/DX = 0.0 ! ! D30 D(5,4,11,16) -165.206 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.1709 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -178.9449 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.496 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.3882 -DE/DX = 0.0 ! ! D35 D(4,11,15,19) 56.6287 -DE/DX = 0.0 ! ! D36 D(14,11,15,19) -179.4887 -DE/DX = 0.0 ! ! D37 D(16,11,15,19) -66.971 -DE/DX = 0.0 ! ! D38 D(11,15,19,18) 104.3075 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.729357 1.111729 -0.470275 2 6 0 -1.582871 1.547122 0.104200 3 6 0 -0.593185 0.615538 0.640389 4 6 0 -0.877669 -0.811083 0.523855 5 6 0 -2.116137 -1.214684 -0.132727 6 6 0 -3.005003 -0.304207 -0.596137 7 1 0 1.236176 0.511927 1.790673 8 1 0 -3.475022 1.808296 -0.853978 9 1 0 -1.366440 2.610006 0.203738 10 6 0 0.616538 1.072438 1.098398 11 6 0 0.059969 -1.746811 0.875545 12 1 0 -2.301314 -2.285499 -0.225227 13 1 0 -3.937193 -0.601671 -1.071069 14 1 0 -0.037016 -2.790845 0.601366 15 8 0 1.474645 -1.169210 -0.531570 16 1 0 0.879974 -1.556472 1.558376 17 1 0 0.862778 2.126623 1.106571 18 8 0 3.248480 0.693024 -0.161810 19 16 0 1.984364 0.190939 -0.596228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354259 0.000000 3 C 2.458253 1.461104 0.000000 4 C 2.848552 2.496908 1.459370 0.000000 5 C 2.429439 2.822779 2.503359 1.458697 0.000000 6 C 1.447997 2.437283 2.862131 2.457001 1.354179 7 H 4.604031 3.444248 2.163435 2.797057 4.233043 8 H 1.090161 2.136950 3.458438 3.937742 3.391929 9 H 2.134636 1.089254 2.183229 3.470623 3.911970 10 C 3.695577 2.459909 1.371845 2.471924 3.770160 11 C 4.214596 3.760836 2.462235 1.370561 2.456666 12 H 3.432845 3.913268 3.476063 2.182153 1.090638 13 H 2.180725 3.397263 3.948807 3.456634 2.138344 14 H 4.860782 4.631933 3.451709 2.152246 2.710336 15 O 4.783312 4.138969 2.972328 2.602991 3.613151 16 H 4.925646 4.220489 2.780382 2.171440 3.457359 17 H 4.052146 2.705877 2.149542 3.463934 4.644796 18 O 6.000416 4.913470 3.925291 4.444950 5.693795 19 S 4.804465 3.880077 2.890201 3.232626 4.359440 6 7 8 9 10 6 C 0.000000 7 H 4.934626 0.000000 8 H 2.179465 5.556091 0.000000 9 H 3.437634 3.700528 2.491510 0.000000 10 C 4.228730 1.085066 4.592834 2.663969 0.000000 11 C 3.693374 2.706071 5.303414 4.633338 2.882290 12 H 2.135011 4.939968 4.304890 5.002397 4.641291 13 H 1.087668 6.016096 2.463467 4.306829 5.314667 14 H 4.052941 3.734136 5.923683 5.576260 3.949573 15 O 4.562855 2.876786 5.785214 4.784863 2.901401 16 H 4.615533 2.111661 6.008920 4.923511 2.681817 17 H 4.875232 1.792949 4.770912 2.453198 1.082593 18 O 6.347374 2.809688 6.850431 5.010581 2.942651 19 S 5.013876 2.521926 5.699753 4.209480 2.349414 11 12 13 14 15 11 C 0.000000 12 H 2.660365 0.000000 13 H 4.591074 2.495361 0.000000 14 H 1.083784 2.462860 4.775029 0.000000 15 O 2.077234 3.949407 5.468194 2.489652 0.000000 16 H 1.083927 3.719317 5.570523 1.811193 2.207143 17 H 3.962496 5.590348 5.935101 5.024576 3.731006 18 O 4.146746 6.298876 7.357776 4.849151 2.598293 19 S 3.102303 4.963610 5.993208 3.796215 1.453960 16 17 18 19 16 H 0.000000 17 H 3.710743 0.000000 18 O 3.691759 3.058687 0.000000 19 S 2.985873 2.811469 1.427865 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 2.718895 -1.139336 -0.451235 2 6 0 1.565852 -1.555256 0.124542 3 6 0 0.584762 -0.606555 0.646321 4 6 0 0.885299 0.815371 0.513800 5 6 0 2.130232 1.197518 -0.143393 6 6 0 3.010508 0.271892 -0.592986 7 1 0 -1.247028 -0.469195 1.789181 8 1 0 3.458078 -1.848559 -0.824147 9 1 0 1.337420 -2.614443 0.235975 10 6 0 -0.631378 -1.044674 1.105684 11 6 0 -0.043109 1.765448 0.851219 12 1 0 2.327477 2.265060 -0.247986 13 1 0 3.947432 0.553438 -1.068304 14 1 0 0.066237 2.805015 0.564984 15 8 0 -1.459535 1.186669 -0.553649 16 1 0 -0.867345 1.592259 1.533523 17 1 0 -0.889228 -2.095924 1.125557 18 8 0 -3.254930 -0.651466 -0.167718 19 16 0 -1.983980 -0.168482 -0.603848 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112661 0.6908354 0.5919287 ********************************************************************** 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 -- -1.16874 -1.10167 -1.08057 -1.01844 -0.99242 Alpha occ. eigenvalues -- -0.90567 -0.84890 -0.77589 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63685 -0.61353 -0.59375 -0.56142 -0.54490 Alpha occ. eigenvalues -- -0.54018 -0.53151 -0.51862 -0.51311 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45780 -0.44369 -0.43621 -0.42762 Alpha occ. eigenvalues -- -0.40141 -0.38038 -0.34388 -0.31283 Alpha virt. eigenvalues -- -0.03881 -0.01314 0.02281 0.03064 0.04074 Alpha virt. eigenvalues -- 0.08867 0.10091 0.13865 0.14012 0.15608 Alpha virt. eigenvalues -- 0.16550 0.17959 0.18551 0.18987 0.20316 Alpha virt. eigenvalues -- 0.20569 0.20985 0.21088 0.21237 0.21970 Alpha virt. eigenvalues -- 0.22124 0.22269 0.23447 0.27919 0.28860 Alpha virt. eigenvalues -- 0.29449 0.29984 0.33104 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16874 -1.10167 -1.08057 -1.01844 -0.99242 1 1 C 1S 0.00814 0.29036 -0.16797 0.37551 -0.14890 2 1PX -0.00531 -0.08267 0.03736 -0.01595 0.09561 3 1PY 0.00229 0.06402 -0.03372 0.06206 0.10136 4 1PZ 0.00229 0.04143 -0.01941 0.00851 -0.04710 5 2 C 1S 0.02042 0.31349 -0.15239 0.15302 -0.36896 6 1PX -0.01010 0.00932 -0.02579 0.16205 0.04617 7 1PY 0.00877 0.11233 -0.04615 0.01503 -0.01341 8 1PZ 0.00328 -0.00476 0.01081 -0.07969 -0.02225 9 3 C 1S 0.06744 0.38691 -0.10614 -0.27092 -0.31983 10 1PX -0.02933 0.04237 -0.05035 0.15111 0.04392 11 1PY 0.00787 0.04436 0.00586 -0.07188 0.19086 12 1PZ -0.00164 -0.03435 0.01767 -0.06426 -0.00616 13 4 C 1S 0.04700 0.38663 -0.09391 -0.29621 0.27741 14 1PX -0.02074 0.01401 -0.05371 0.17129 0.05057 15 1PY -0.01160 -0.05882 0.02787 -0.02848 0.20614 16 1PZ 0.00198 -0.02346 0.01598 -0.07353 -0.03551 17 5 C 1S 0.01233 0.31329 -0.14645 0.12575 0.39195 18 1PX -0.00714 -0.03503 -0.00818 0.14049 -0.02506 19 1PY -0.00487 -0.10195 0.05338 -0.09069 0.00507 20 1PZ 0.00258 0.01688 0.00182 -0.06992 0.01298 21 6 C 1S 0.00691 0.28444 -0.16346 0.35598 0.19455 22 1PX -0.00475 -0.10051 0.04690 -0.03777 -0.05235 23 1PY -0.00079 -0.01984 0.01454 -0.06051 0.13276 24 1PZ 0.00206 0.05061 -0.02435 0.01931 0.02719 25 7 H 1S 0.05517 0.06383 -0.00562 -0.13606 -0.09488 26 8 H 1S 0.00148 0.08375 -0.05256 0.14490 -0.06085 27 9 H 1S 0.00777 0.09558 -0.04693 0.04019 -0.16973 28 10 C 1S 0.09240 0.17711 -0.02942 -0.29951 -0.30793 29 1PX -0.01508 0.09343 -0.01918 -0.07318 -0.10423 30 1PY 0.02789 0.04500 0.00927 -0.06396 0.01428 31 1PZ -0.02719 -0.03524 0.00460 0.01835 0.03989 32 11 C 1S 0.03902 0.20252 0.00418 -0.35198 0.29780 33 1PX -0.00705 0.05691 -0.03672 -0.04907 0.08985 34 1PY -0.02376 -0.08027 0.00044 0.08842 -0.01649 35 1PZ -0.00397 -0.02789 -0.00591 0.00473 -0.03659 36 12 H 1S 0.00348 0.09743 -0.04404 0.02715 0.18069 37 13 H 1S 0.00115 0.08085 -0.05039 0.13529 0.07828 38 14 H 1S 0.00918 0.06776 0.00090 -0.12346 0.14048 39 15 O 1S 0.40295 0.17251 0.59208 0.15130 0.03334 40 1PX -0.10518 0.01915 -0.04833 -0.06494 0.01667 41 1PY -0.21445 -0.04584 -0.17579 -0.05215 0.01447 42 1PZ 0.01628 0.01602 -0.00728 -0.04667 0.01551 43 16 H 1S 0.03050 0.07832 0.01717 -0.15477 0.09021 44 17 H 1S 0.03369 0.05443 -0.01883 -0.10068 -0.13832 45 18 O 1S 0.47662 -0.24413 -0.49687 -0.03441 0.04952 46 1PX 0.23622 -0.07414 -0.13651 -0.01029 0.00386 47 1PY 0.11715 -0.02570 -0.02516 0.01212 0.00986 48 1PZ -0.06829 0.03243 0.05102 -0.00946 -0.00912 49 19 S 1S 0.62412 -0.03475 0.04127 0.03669 -0.00785 50 1PX -0.15330 0.15562 0.28704 -0.00746 -0.03908 51 1PY 0.12460 0.09552 0.32016 0.08974 0.01911 52 1PZ 0.11734 -0.01002 -0.05759 -0.04699 -0.01496 53 1D 0 -0.05505 0.00333 -0.01128 -0.01131 -0.00327 54 1D+1 -0.02964 0.01633 0.02716 -0.00320 -0.00484 55 1D-1 -0.01112 0.00666 0.01365 0.00007 0.00207 56 1D+2 0.00544 -0.02480 -0.07261 -0.01774 0.00298 57 1D-2 0.07480 -0.00616 0.00815 0.01073 0.00621 6 7 8 9 10 O O O O O Eigenvalues -- -0.90567 -0.84890 -0.77589 -0.74768 -0.71678 1 1 C 1S 0.30819 0.26570 0.10564 0.14531 -0.19183 2 1PX -0.08553 0.18383 0.14757 0.00133 -0.05213 3 1PY -0.16065 0.08748 0.17027 -0.11662 0.12766 4 1PZ 0.04253 -0.09418 -0.07207 -0.00367 0.02524 5 2 C 1S 0.26831 -0.20912 -0.29716 -0.04852 0.12733 6 1PX 0.17808 0.11893 0.02565 0.16414 -0.19346 7 1PY -0.03349 -0.05224 0.20078 -0.04622 0.03839 8 1PZ -0.08748 -0.06513 -0.00816 -0.09057 0.09394 9 3 C 1S -0.15311 -0.16651 0.20021 -0.16261 0.13021 10 1PX 0.14887 -0.23834 0.02310 -0.05172 0.10689 11 1PY 0.04242 -0.03098 0.31810 0.09719 -0.10796 12 1PZ -0.06094 0.10574 0.00151 0.00070 -0.07645 13 4 C 1S 0.10515 -0.20159 0.22717 0.13972 -0.15590 14 1PX -0.14445 -0.18321 -0.10333 0.08933 -0.12491 15 1PY 0.13546 0.11243 -0.28259 0.08306 -0.06008 16 1PZ 0.06296 0.08344 0.06117 -0.03752 0.06837 17 5 C 1S -0.29639 -0.17196 -0.28254 0.08112 -0.10918 18 1PX -0.14320 0.15739 -0.06830 -0.15523 0.19437 19 1PY 0.05001 -0.02310 -0.18795 0.05890 -0.06535 20 1PZ 0.07047 -0.08488 0.03768 0.08274 -0.10098 21 6 C 1S -0.25333 0.30972 0.09787 -0.16770 0.18880 22 1PX 0.03512 0.12682 0.06214 -0.05782 0.07496 23 1PY -0.20857 -0.13692 -0.22855 -0.06894 0.10501 24 1PZ -0.01928 -0.06665 -0.03097 0.02951 -0.03904 25 7 H 1S -0.12879 0.21036 -0.07591 0.10789 -0.17721 26 8 H 1S 0.15554 0.17753 0.05648 0.11262 -0.16636 27 9 H 1S 0.11188 -0.08053 -0.25495 -0.02133 0.06555 28 10 C 1S -0.32727 0.32722 -0.16772 0.10095 -0.24098 29 1PX -0.03951 -0.09162 0.07825 -0.16426 0.11449 30 1PY 0.00041 0.01056 0.15468 0.00900 0.03073 31 1PZ 0.01143 0.05289 -0.03181 0.01548 -0.11699 32 11 C 1S 0.37828 0.26295 -0.15399 -0.11623 0.20966 33 1PX 0.01653 -0.09880 0.03101 0.14309 -0.11437 34 1PY 0.00059 0.04043 -0.18319 -0.06406 0.09306 35 1PZ -0.00077 0.05379 0.00326 -0.01965 0.09791 36 12 H 1S -0.12272 -0.06708 -0.24894 0.04962 -0.06185 37 13 H 1S -0.12187 0.19841 0.04964 -0.12419 0.15283 38 14 H 1S 0.17369 0.12865 -0.17569 -0.08329 0.13069 39 15 O 1S 0.05047 -0.04613 -0.03683 -0.41157 -0.30327 40 1PX 0.03128 0.04680 -0.00926 -0.08627 -0.05591 41 1PY 0.03601 0.02007 -0.03598 -0.24667 -0.16198 42 1PZ 0.03227 0.06668 -0.02043 -0.03969 0.01664 43 16 H 1S 0.16106 0.18873 -0.07487 -0.11650 0.17113 44 17 H 1S -0.14468 0.15788 -0.17706 0.06746 -0.15044 45 18 O 1S 0.06760 -0.04538 0.00967 -0.41225 -0.29625 46 1PX -0.00663 0.01563 -0.00515 0.19173 0.15639 47 1PY 0.00846 -0.01254 0.00733 0.05168 0.06853 48 1PZ -0.00955 0.02527 -0.01154 -0.04639 -0.07745 49 19 S 1S -0.03712 0.01415 0.00808 0.41406 0.31680 50 1PX -0.04394 0.04523 -0.00494 0.07478 0.00700 51 1PY 0.01862 -0.04692 0.01635 -0.03749 -0.00530 52 1PZ -0.01785 0.06675 -0.02188 0.00012 -0.04344 53 1D 0 -0.00342 0.01118 -0.00360 0.00860 -0.00013 54 1D+1 -0.00511 0.00716 -0.00103 0.00660 0.00163 55 1D-1 0.00400 0.00232 0.00041 -0.00335 0.00608 56 1D+2 0.00530 0.00478 0.00183 -0.00833 0.00242 57 1D-2 0.00601 -0.00886 0.00419 -0.00765 -0.00220 11 12 13 14 15 O O O O O Eigenvalues -- -0.63685 -0.61353 -0.59375 -0.56142 -0.54490 1 1 C 1S 0.03267 -0.03112 0.18268 0.00424 -0.02843 2 1PX 0.27514 -0.12691 0.11003 0.00962 0.16877 3 1PY -0.18973 -0.27661 -0.12775 0.00345 -0.10030 4 1PZ -0.14157 0.06503 -0.05649 -0.09729 -0.02878 5 2 C 1S 0.00754 0.07970 -0.17719 -0.00423 0.00148 6 1PX -0.12525 0.20478 0.06588 -0.09699 -0.06529 7 1PY -0.25011 -0.18297 0.20865 0.02365 -0.07565 8 1PZ 0.05740 -0.09878 -0.03371 -0.08249 0.11022 9 3 C 1S 0.10299 -0.02736 0.21075 0.00369 0.03506 10 1PX -0.15021 -0.07590 -0.14924 -0.06062 0.17214 11 1PY -0.07306 0.27012 -0.03602 -0.01855 0.08703 12 1PZ 0.06405 0.05655 0.06071 -0.23553 0.05476 13 4 C 1S 0.09593 -0.01551 -0.21242 -0.01713 0.06752 14 1PX -0.11855 -0.18828 0.11582 -0.07683 0.14012 15 1PY 0.14139 -0.20252 -0.13188 -0.00397 -0.14843 16 1PZ 0.05578 0.10832 -0.04905 -0.23939 0.02330 17 5 C 1S 0.00203 0.07564 0.17456 0.00556 0.01397 18 1PX -0.00482 0.25129 0.03359 -0.08454 -0.05714 19 1PY 0.27968 0.06215 0.22379 0.04676 0.00807 20 1PZ 0.00072 -0.12404 -0.01627 -0.08623 0.08600 21 6 C 1S 0.04185 -0.02305 -0.19246 -0.01156 -0.01718 22 1PX 0.32493 -0.00229 -0.13975 0.00305 0.14019 23 1PY 0.04239 0.31658 -0.03665 -0.02909 0.02800 24 1PZ -0.16630 0.00451 0.07110 -0.09382 -0.02204 25 7 H 1S -0.18727 0.13680 -0.10478 -0.11326 0.08596 26 8 H 1S 0.25359 0.03098 0.21565 0.02954 0.12404 27 9 H 1S 0.17877 0.11331 -0.24416 -0.01014 0.07233 28 10 C 1S -0.07090 -0.06155 -0.02581 -0.06323 -0.01140 29 1PX 0.25876 -0.06943 0.28160 -0.06733 -0.09001 30 1PY 0.00766 0.30591 0.17541 -0.00301 -0.04042 31 1PZ -0.12400 0.06830 -0.11839 -0.26231 0.15585 32 11 C 1S -0.05901 -0.05717 0.02326 -0.05256 -0.03547 33 1PX 0.23430 -0.18030 -0.20861 -0.08216 -0.12976 34 1PY -0.11896 -0.26784 0.27713 -0.01643 0.03420 35 1PZ -0.09856 0.13151 0.08003 -0.24783 0.06099 36 12 H 1S 0.17837 0.10809 0.25047 0.03096 -0.00006 37 13 H 1S 0.25659 0.03840 -0.20742 0.01934 0.09031 38 14 H 1S -0.06890 -0.22921 0.17238 0.00512 -0.01024 39 15 O 1S -0.01701 -0.02839 -0.01979 0.12523 0.22149 40 1PX -0.02628 0.04998 -0.03849 0.42064 -0.07963 41 1PY -0.04985 -0.03392 0.02360 0.08999 0.47054 42 1PZ -0.11514 0.14722 0.01710 0.27908 0.06407 43 16 H 1S -0.18784 0.15698 0.12320 -0.08739 0.08481 44 17 H 1S -0.07757 -0.20234 -0.17717 -0.01966 0.04165 45 18 O 1S 0.03604 0.03207 -0.02093 -0.06389 -0.31557 46 1PX -0.04663 -0.01051 0.00261 0.27890 0.38457 47 1PY 0.00605 -0.00713 0.03694 -0.20118 0.17814 48 1PZ -0.05932 0.09079 -0.04089 0.17344 -0.19074 49 19 S 1S 0.00358 -0.03349 0.02015 0.07743 -0.01223 50 1PX -0.01562 0.05022 -0.02917 0.20596 -0.31423 51 1PY 0.03581 0.00318 0.01823 -0.30826 -0.12410 52 1PZ -0.10651 0.12521 -0.02454 0.27345 0.02412 53 1D 0 -0.01297 0.00985 -0.00220 0.01956 0.00896 54 1D+1 -0.00109 0.00386 0.00298 -0.01031 -0.02040 55 1D-1 -0.00619 0.01343 0.00594 0.00221 -0.00247 56 1D+2 -0.00131 0.00340 0.00631 0.03317 0.04821 57 1D-2 0.00734 0.00049 -0.00743 0.03788 -0.02837 16 17 18 19 20 O O O O O Eigenvalues -- -0.54018 -0.53151 -0.51862 -0.51311 -0.49681 1 1 C 1S -0.02334 0.02694 0.03767 -0.05879 0.00801 2 1PX 0.20328 -0.22856 -0.12260 -0.10163 0.11266 3 1PY 0.01508 0.07467 0.17675 -0.02853 0.30334 4 1PZ -0.07577 0.13368 0.05224 0.03700 0.10517 5 2 C 1S 0.02202 0.06663 0.00113 0.05271 0.06195 6 1PX -0.19083 0.11497 0.05737 0.08164 -0.08311 7 1PY -0.00765 0.43539 -0.00560 -0.11331 -0.10035 8 1PZ 0.12529 -0.02576 -0.03871 -0.04610 0.21010 9 3 C 1S 0.02193 0.05036 -0.03272 0.02935 -0.03619 10 1PX 0.19963 0.19956 -0.21618 -0.09604 0.00941 11 1PY -0.03151 -0.01126 -0.16552 0.11216 -0.15915 12 1PZ -0.06468 -0.05145 0.09511 0.05438 0.16824 13 4 C 1S 0.02518 -0.03888 -0.03184 -0.00672 -0.05853 14 1PX 0.20694 -0.13889 -0.14190 0.08171 0.13448 15 1PY -0.06163 0.03751 0.26097 -0.05170 0.17115 16 1PZ -0.04436 0.09126 0.04461 -0.11525 0.11275 17 5 C 1S 0.02207 -0.06570 -0.00337 -0.07175 0.04169 18 1PX -0.15994 0.05971 0.04465 -0.07648 -0.06094 19 1PY 0.09055 0.44768 -0.00641 -0.10644 0.13160 20 1PZ 0.11894 -0.02123 -0.03993 -0.00669 0.19126 21 6 C 1S -0.02299 -0.03170 0.03745 0.05232 0.02151 22 1PX 0.17143 0.28863 -0.16333 0.09451 0.01684 23 1PY -0.10713 -0.03474 -0.10608 0.05677 -0.30625 24 1PZ -0.05839 -0.13637 0.06927 -0.07937 0.14965 25 7 H 1S 0.08129 0.12172 -0.09449 0.22136 0.17231 26 8 H 1S 0.10261 -0.16871 -0.14374 -0.08179 -0.11744 27 9 H 1S 0.05592 -0.28765 -0.01050 0.08338 0.13059 28 10 C 1S -0.04933 0.01751 0.00554 0.03640 -0.03573 29 1PX -0.14355 -0.15058 0.23130 -0.02175 0.04193 30 1PY 0.00253 0.00553 0.08216 0.42865 0.35503 31 1PZ 0.06620 0.12168 -0.08438 0.12036 0.14603 32 11 C 1S -0.02903 -0.02077 -0.01272 -0.02966 -0.03304 33 1PX -0.12123 0.11878 0.16008 0.17491 -0.02588 34 1PY 0.07105 -0.04009 -0.19343 0.42929 -0.11918 35 1PZ 0.10524 -0.05699 -0.09975 -0.26517 0.13854 36 12 H 1S 0.04862 0.29750 -0.00161 -0.11611 0.09889 37 13 H 1S 0.09392 0.19813 -0.12685 0.12676 -0.08608 38 14 H 1S 0.00414 -0.01015 -0.11670 0.35517 -0.13449 39 15 O 1S -0.16426 0.02511 0.01461 -0.00388 0.05782 40 1PX -0.19835 -0.01111 -0.20886 -0.02452 0.17623 41 1PY -0.20134 0.03693 0.17299 0.03484 -0.02617 42 1PZ 0.33183 -0.03076 0.28031 -0.05395 -0.05884 43 16 H 1S 0.11029 -0.09504 -0.11400 -0.27058 0.09127 44 17 H 1S -0.00222 0.02404 -0.09924 -0.26708 -0.26895 45 18 O 1S 0.08848 -0.02425 -0.14027 -0.00534 0.01097 46 1PX -0.13316 0.03736 0.13276 0.00409 0.10341 47 1PY 0.13600 0.01145 0.36541 0.06533 -0.26194 48 1PZ 0.40516 0.00900 0.15478 0.07344 -0.04530 49 19 S 1S -0.08462 -0.01280 -0.09970 -0.00945 0.04059 50 1PX 0.06120 -0.02729 -0.21437 -0.00946 0.10205 51 1PY 0.22042 -0.00729 0.14107 0.03347 -0.15825 52 1PZ 0.34492 0.01229 0.26325 0.04919 -0.03991 53 1D 0 0.02522 0.00339 0.01996 0.01326 -0.00744 54 1D+1 -0.00745 -0.00590 -0.02289 -0.00840 0.00146 55 1D-1 0.03561 -0.00642 0.02978 -0.00828 -0.01527 56 1D+2 -0.04111 0.00033 0.02531 0.00630 -0.00610 57 1D-2 -0.03925 -0.00126 -0.06338 -0.01596 0.05730 21 22 23 24 25 O O O O O Eigenvalues -- -0.48166 -0.45780 -0.44369 -0.43621 -0.42762 1 1 C 1S 0.00770 -0.02965 0.00486 0.01691 -0.00622 2 1PX 0.10788 -0.27346 -0.08991 0.02532 -0.01675 3 1PY -0.15894 0.03994 0.02183 0.30214 -0.04350 4 1PZ 0.29490 0.12305 -0.25731 0.06164 0.02577 5 2 C 1S -0.04256 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0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 S 4.801881 Mulliken charges: 1 1 C -0.055106 2 C -0.259793 3 C 0.204502 4 C -0.142622 5 C -0.069760 6 C -0.221156 7 H 0.178566 8 H 0.141270 9 H 0.160584 10 C -0.543448 11 C -0.089100 12 H 0.143317 13 H 0.154484 14 H 0.147759 15 O -0.638766 16 H 0.147586 17 H 0.176683 18 O -0.633121 19 S 1.198119 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086163 2 C -0.099208 3 C 0.204502 4 C -0.142622 5 C 0.073558 6 C -0.066672 10 C -0.188198 11 C 0.206245 15 O -0.638766 18 O -0.633121 19 S 1.198119 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8191 Y= 0.5592 Z= -0.3809 Tot= 2.8992 N-N= 3.373136849487D+02 E-N=-6.031442980991D+02 KE=-3.430466477882D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168743 -0.903610 2 O -1.101672 -1.079807 3 O -1.080573 -0.893108 4 O -1.018443 -1.014053 5 O -0.992421 -1.003329 6 O -0.905672 -0.908847 7 O -0.848900 -0.859796 8 O -0.775889 -0.777236 9 O -0.747682 -0.660387 10 O -0.716780 -0.679434 11 O -0.636852 -0.621372 12 O -0.613528 -0.578995 13 O -0.593747 -0.609626 14 O -0.561417 -0.453651 15 O -0.544903 -0.420708 16 O -0.540179 -0.425785 17 O -0.531510 -0.525532 18 O -0.518623 -0.427127 19 O -0.513108 -0.530785 20 O -0.496813 -0.469541 21 O -0.481658 -0.445767 22 O -0.457800 -0.442627 23 O -0.443686 -0.332527 24 O -0.436209 -0.436601 25 O -0.427624 -0.277581 26 O -0.401406 -0.384047 27 O -0.380382 -0.366196 28 O -0.343883 -0.288677 29 O -0.312830 -0.335578 30 V -0.038808 -0.289062 31 V -0.013141 -0.177939 32 V 0.022808 -0.163496 33 V 0.030638 -0.239030 34 V 0.040735 -0.195716 35 V 0.088666 -0.205765 36 V 0.100908 -0.068995 37 V 0.138651 -0.214487 38 V 0.140123 -0.210250 39 V 0.156077 -0.225785 40 V 0.165499 -0.197084 41 V 0.179592 -0.216233 42 V 0.185509 -0.207818 43 V 0.189867 -0.214371 44 V 0.203156 -0.217387 45 V 0.205692 -0.239008 46 V 0.209846 -0.244602 47 V 0.210878 -0.255858 48 V 0.212369 -0.238423 49 V 0.219703 -0.221973 50 V 0.221237 -0.212576 51 V 0.222694 -0.224488 52 V 0.234467 -0.256056 53 V 0.279194 -0.063803 54 V 0.288600 -0.119636 55 V 0.294492 -0.095723 56 V 0.299838 -0.102748 57 V 0.331045 -0.035808 Total kinetic energy from orbitals=-3.430466477882D+01 1|1| IMPERIAL COLLEGE-CHWS-289|FTS|RPM6|ZDO|C8H8O2S1|PK1615|05-Mar-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine pop=full gfprint||Title Card Required||0,1|C,-2.729356853, 1.1117288692,-0.4702745442|C,-1.5828709765,1.5471218639,0.1042004704|C ,-0.5931847088,0.6155382546,0.6403888908|C,-0.8776694809,-0.8110831241 ,0.5238553142|C,-2.116137019,-1.2146840363,-0.1327271367|C,-3.00500334 16,-0.3042066058,-0.5961369657|H,1.2361762757,0.5119270327,1.790672589 6|H,-3.4750224519,1.8082961407,-0.8539784009|H,-1.3664397733,2.6100062 572,0.2037381958|C,0.6165380523,1.0724380261,1.0983975154|C,0.05996918 93,-1.7468111537,0.8755449241|H,-2.3013143363,-2.2854991224,-0.2252267 066|H,-3.9371928961,-0.6016705846,-1.071068825|H,-0.0370160781,-2.7908 452828,0.601366475|O,1.4746451108,-1.1692100852,-0.531569727|H,0.87997 44754,-1.5564715428,1.5583764801|H,0.8627782903,2.1266234908,1.1065712 164|O,3.2484795145,0.6930240895,-0.1618097392|S,1.9843640072,0.1909385 129,-0.5962280266||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0037278|RM SD=9.195e-009|RMSF=4.870e-006|Dipole=-1.106152,-0.2339562,-0.1507688|P G=C01 [X(C8H8O2S1)]||@ ... I FELL INTO A REVERIE ... THE ATOMS WERE GAMBOLING BEFORE MY EYES ... I SAW HOW TWO SMALL ONES UNITED TO FORM A PAIR; HOW THE LARGER ONES SEIZED TWO OF THE SMALLER ONES; HOW STILL LARGER ONES KEPT HOLD OF THREE OR FOUR SMALLER ONES ... I SAW HOW THE LARGER ONES FORMED A CHAIN ... THIS WAS THE ORIGIN OF THE STRUCTURE THEORY. -- C.F.KEKULE VON STRADONITZ Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 05 14:20:16 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\tutorial part 3\xylene opt TS pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.729356853,1.1117288692,-0.4702745442 C,0,-1.5828709765,1.5471218639,0.1042004704 C,0,-0.5931847088,0.6155382546,0.6403888908 C,0,-0.8776694809,-0.8110831241,0.5238553142 C,0,-2.116137019,-1.2146840363,-0.1327271367 C,0,-3.0050033416,-0.3042066058,-0.5961369657 H,0,1.2361762757,0.5119270327,1.7906725896 H,0,-3.4750224519,1.8082961407,-0.8539784009 H,0,-1.3664397733,2.6100062572,0.2037381958 C,0,0.6165380523,1.0724380261,1.0983975154 C,0,0.0599691893,-1.7468111537,0.8755449241 H,0,-2.3013143363,-2.2854991224,-0.2252267066 H,0,-3.9371928961,-0.6016705846,-1.071068825 H,0,-0.0370160781,-2.7908452828,0.601366475 O,0,1.4746451108,-1.1692100852,-0.531569727 H,0,0.8799744754,-1.5564715428,1.5583764801 H,0,0.8627782903,2.1266234908,1.1065712164 O,0,3.2484795145,0.6930240895,-0.1618097392 S,0,1.9843640072,0.1909385129,-0.5962280266 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0902 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4611 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0893 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4594 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3718 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4587 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3706 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3542 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0877 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0851 calculate D2E/DX2 analytically ! ! R14 R(10,17) 1.0826 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0838 calculate D2E/DX2 analytically ! ! R16 R(11,15) 2.0772 calculate D2E/DX2 analytically ! ! R17 R(11,16) 1.0839 calculate D2E/DX2 analytically ! ! R18 R(15,19) 1.454 calculate D2E/DX2 analytically ! ! R19 R(18,19) 1.4279 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8245 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5294 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6461 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.609 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3787 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0026 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5121 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4957 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.6104 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.1594 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.9013 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4933 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6879 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.9997 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3092 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1829 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.9395 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8776 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 122.9928 calculate D2E/DX2 analytically ! ! A20 A(3,10,17) 121.8306 calculate D2E/DX2 analytically ! ! A21 A(7,10,17) 111.6112 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 122.1106 calculate D2E/DX2 analytically ! ! A23 A(4,11,15) 95.8689 calculate D2E/DX2 analytically ! ! A24 A(4,11,16) 124.0082 calculate D2E/DX2 analytically ! ! A25 A(14,11,15) 99.0583 calculate D2E/DX2 analytically ! ! A26 A(14,11,16) 113.3427 calculate D2E/DX2 analytically ! ! A27 A(15,11,16) 82.1079 calculate D2E/DX2 analytically ! ! A28 A(11,15,19) 121.9379 calculate D2E/DX2 analytically ! ! A29 A(15,19,18) 128.7398 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.1535 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.9859 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 178.8966 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.0643 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.2777 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.611 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.7706 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.3407 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.5753 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 173.5958 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.4565 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -7.523 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.8071 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 173.1806 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -172.1307 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.2428 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 158.8351 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,17) 1.9284 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -28.4351 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,17) 174.6583 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -1.6931 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 178.9464 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -174.099 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 6.5405 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -166.3843 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,15) -61.8263 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,16) 22.5982 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 5.8116 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,15) 110.3695 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,16) -165.206 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.1709 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -178.9449 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.496 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.3882 calculate D2E/DX2 analytically ! ! D35 D(4,11,15,19) 56.6287 calculate D2E/DX2 analytically ! ! D36 D(14,11,15,19) -179.4887 calculate D2E/DX2 analytically ! ! D37 D(16,11,15,19) -66.971 calculate D2E/DX2 analytically ! ! D38 D(11,15,19,18) 104.3075 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.729357 1.111729 -0.470275 2 6 0 -1.582871 1.547122 0.104200 3 6 0 -0.593185 0.615538 0.640389 4 6 0 -0.877669 -0.811083 0.523855 5 6 0 -2.116137 -1.214684 -0.132727 6 6 0 -3.005003 -0.304207 -0.596137 7 1 0 1.236176 0.511927 1.790673 8 1 0 -3.475022 1.808296 -0.853978 9 1 0 -1.366440 2.610006 0.203738 10 6 0 0.616538 1.072438 1.098398 11 6 0 0.059969 -1.746811 0.875545 12 1 0 -2.301314 -2.285499 -0.225227 13 1 0 -3.937193 -0.601671 -1.071069 14 1 0 -0.037016 -2.790845 0.601366 15 8 0 1.474645 -1.169210 -0.531570 16 1 0 0.879974 -1.556472 1.558376 17 1 0 0.862778 2.126623 1.106571 18 8 0 3.248480 0.693024 -0.161810 19 16 0 1.984364 0.190939 -0.596228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354259 0.000000 3 C 2.458253 1.461104 0.000000 4 C 2.848552 2.496908 1.459370 0.000000 5 C 2.429439 2.822779 2.503359 1.458697 0.000000 6 C 1.447997 2.437283 2.862131 2.457001 1.354179 7 H 4.604031 3.444248 2.163435 2.797057 4.233043 8 H 1.090161 2.136950 3.458438 3.937742 3.391929 9 H 2.134636 1.089254 2.183229 3.470623 3.911970 10 C 3.695577 2.459909 1.371845 2.471924 3.770160 11 C 4.214596 3.760836 2.462235 1.370561 2.456666 12 H 3.432845 3.913268 3.476063 2.182153 1.090638 13 H 2.180725 3.397263 3.948807 3.456634 2.138344 14 H 4.860782 4.631933 3.451709 2.152246 2.710336 15 O 4.783312 4.138969 2.972328 2.602991 3.613151 16 H 4.925646 4.220489 2.780382 2.171440 3.457359 17 H 4.052146 2.705877 2.149542 3.463934 4.644796 18 O 6.000416 4.913470 3.925291 4.444950 5.693795 19 S 4.804465 3.880077 2.890201 3.232626 4.359440 6 7 8 9 10 6 C 0.000000 7 H 4.934626 0.000000 8 H 2.179465 5.556091 0.000000 9 H 3.437634 3.700528 2.491510 0.000000 10 C 4.228730 1.085066 4.592834 2.663969 0.000000 11 C 3.693374 2.706071 5.303414 4.633338 2.882290 12 H 2.135011 4.939968 4.304890 5.002397 4.641291 13 H 1.087668 6.016096 2.463467 4.306829 5.314667 14 H 4.052941 3.734136 5.923683 5.576260 3.949573 15 O 4.562855 2.876786 5.785214 4.784863 2.901401 16 H 4.615533 2.111661 6.008920 4.923511 2.681817 17 H 4.875232 1.792949 4.770912 2.453198 1.082593 18 O 6.347374 2.809688 6.850431 5.010581 2.942651 19 S 5.013876 2.521926 5.699753 4.209480 2.349414 11 12 13 14 15 11 C 0.000000 12 H 2.660365 0.000000 13 H 4.591074 2.495361 0.000000 14 H 1.083784 2.462860 4.775029 0.000000 15 O 2.077234 3.949407 5.468194 2.489652 0.000000 16 H 1.083927 3.719317 5.570523 1.811193 2.207143 17 H 3.962496 5.590348 5.935101 5.024576 3.731006 18 O 4.146746 6.298876 7.357776 4.849151 2.598293 19 S 3.102303 4.963610 5.993208 3.796215 1.453960 16 17 18 19 16 H 0.000000 17 H 3.710743 0.000000 18 O 3.691759 3.058687 0.000000 19 S 2.985873 2.811469 1.427865 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 2.718895 -1.139336 -0.451235 2 6 0 1.565852 -1.555256 0.124542 3 6 0 0.584762 -0.606555 0.646321 4 6 0 0.885299 0.815371 0.513800 5 6 0 2.130232 1.197518 -0.143393 6 6 0 3.010508 0.271892 -0.592986 7 1 0 -1.247028 -0.469195 1.789181 8 1 0 3.458078 -1.848559 -0.824147 9 1 0 1.337420 -2.614443 0.235975 10 6 0 -0.631378 -1.044674 1.105684 11 6 0 -0.043109 1.765448 0.851219 12 1 0 2.327477 2.265060 -0.247986 13 1 0 3.947432 0.553438 -1.068304 14 1 0 0.066237 2.805015 0.564984 15 8 0 -1.459535 1.186669 -0.553649 16 1 0 -0.867345 1.592259 1.533523 17 1 0 -0.889228 -2.095924 1.125557 18 8 0 -3.254930 -0.651466 -0.167718 19 16 0 -1.983980 -0.168482 -0.603848 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112661 0.6908354 0.5919287 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.137967699965 -2.153032186539 -0.852709706511 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 2.959030860550 -2.939008801409 0.235349991721 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.105039334703 -1.146223527042 1.221369638692 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 1.672973211629 1.540828571525 0.970942003982 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 4.025555294746 2.262980293705 -0.270972705246 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 5.689035074085 0.513802227718 -1.120580848157 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 -2.356541310699 -0.886650294160 3.381061709961 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 6.534820045872 -3.493269990153 -1.557411492150 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 2.527357561902 -4.940580441474 0.445927300611 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 -1.193131447777 -1.974148589278 2.089440410754 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 -0.081464798650 3.336212391655 1.608571208585 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 4.398293443553 4.280342847211 -0.468625975092 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 7.459565856903 1.045846303375 -2.018801179302 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 0.125169605426 5.300709923688 1.067665637576 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O15 Shell 15 SP 6 bf 39 - 42 -2.758122352713 2.242479995342 -1.046245322940 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 H16 Shell 16 S 6 bf 43 - 43 -1.639044362008 3.008933693308 2.897938156234 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 44 - 44 -1.680397395230 -3.960723120351 2.126994610984 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O18 Shell 18 SP 6 bf 45 - 48 -6.150926861017 -1.231092469929 -0.316941206613 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 S19 Shell 19 SPD 6 bf 49 - 57 -3.749178819461 -0.318385712923 -1.141107280958 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 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3136849487 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\tutorial part 3\xylene opt TS pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.372777001320E-02 A.U. after 2 cycles NFock= 1 Conv=0.13D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.22D-01 Max=4.71D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.14D-02 Max=7.46D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.85D-02 Max=2.64D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.45D-03 Max=6.24D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.60D-03 Max=1.94D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.96D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.57D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.49D-05 Max=4.42D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 59 RMS=1.14D-05 Max=1.01D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.59D-06 Max=2.21D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=5.79D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.03D-07 Max=7.18D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.87D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.87D-09 Max=3.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 108.14 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 -- -1.16874 -1.10167 -1.08057 -1.01844 -0.99242 Alpha occ. eigenvalues -- -0.90567 -0.84890 -0.77589 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63685 -0.61353 -0.59375 -0.56142 -0.54490 Alpha occ. eigenvalues -- -0.54018 -0.53151 -0.51862 -0.51311 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45780 -0.44369 -0.43621 -0.42762 Alpha occ. eigenvalues -- -0.40141 -0.38038 -0.34388 -0.31283 Alpha virt. eigenvalues -- -0.03881 -0.01314 0.02281 0.03064 0.04074 Alpha virt. eigenvalues -- 0.08867 0.10091 0.13865 0.14012 0.15608 Alpha virt. eigenvalues -- 0.16550 0.17959 0.18551 0.18987 0.20316 Alpha virt. eigenvalues -- 0.20569 0.20985 0.21088 0.21237 0.21970 Alpha virt. eigenvalues -- 0.22124 0.22269 0.23447 0.27919 0.28860 Alpha virt. eigenvalues -- 0.29449 0.29984 0.33104 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16874 -1.10167 -1.08057 -1.01844 -0.99242 1 1 C 1S 0.00814 0.29036 -0.16797 0.37551 -0.14890 2 1PX -0.00531 -0.08267 0.03736 -0.01595 0.09561 3 1PY 0.00229 0.06402 -0.03372 0.06206 0.10136 4 1PZ 0.00229 0.04143 -0.01941 0.00851 -0.04710 5 2 C 1S 0.02042 0.31349 -0.15239 0.15302 -0.36896 6 1PX -0.01010 0.00932 -0.02579 0.16205 0.04617 7 1PY 0.00877 0.11233 -0.04615 0.01503 -0.01341 8 1PZ 0.00328 -0.00476 0.01081 -0.07969 -0.02225 9 3 C 1S 0.06744 0.38691 -0.10614 -0.27092 -0.31983 10 1PX -0.02933 0.04237 -0.05035 0.15111 0.04392 11 1PY 0.00787 0.04436 0.00586 -0.07188 0.19086 12 1PZ -0.00164 -0.03435 0.01767 -0.06426 -0.00616 13 4 C 1S 0.04700 0.38663 -0.09391 -0.29621 0.27741 14 1PX -0.02074 0.01401 -0.05371 0.17129 0.05057 15 1PY -0.01160 -0.05882 0.02787 -0.02848 0.20614 16 1PZ 0.00198 -0.02346 0.01598 -0.07353 -0.03551 17 5 C 1S 0.01233 0.31329 -0.14645 0.12575 0.39195 18 1PX -0.00714 -0.03503 -0.00818 0.14049 -0.02506 19 1PY -0.00487 -0.10195 0.05338 -0.09069 0.00507 20 1PZ 0.00258 0.01688 0.00182 -0.06992 0.01298 21 6 C 1S 0.00691 0.28444 -0.16346 0.35598 0.19455 22 1PX -0.00475 -0.10051 0.04690 -0.03777 -0.05235 23 1PY -0.00079 -0.01984 0.01454 -0.06051 0.13276 24 1PZ 0.00206 0.05061 -0.02435 0.01931 0.02719 25 7 H 1S 0.05517 0.06383 -0.00562 -0.13606 -0.09488 26 8 H 1S 0.00148 0.08375 -0.05256 0.14490 -0.06085 27 9 H 1S 0.00777 0.09558 -0.04693 0.04019 -0.16973 28 10 C 1S 0.09240 0.17711 -0.02942 -0.29951 -0.30793 29 1PX -0.01508 0.09343 -0.01918 -0.07318 -0.10423 30 1PY 0.02789 0.04500 0.00927 -0.06396 0.01428 31 1PZ -0.02719 -0.03524 0.00460 0.01835 0.03989 32 11 C 1S 0.03902 0.20252 0.00418 -0.35198 0.29780 33 1PX -0.00705 0.05691 -0.03672 -0.04907 0.08985 34 1PY -0.02376 -0.08027 0.00044 0.08842 -0.01649 35 1PZ -0.00397 -0.02789 -0.00591 0.00473 -0.03659 36 12 H 1S 0.00348 0.09743 -0.04404 0.02715 0.18069 37 13 H 1S 0.00115 0.08085 -0.05039 0.13529 0.07828 38 14 H 1S 0.00918 0.06776 0.00090 -0.12346 0.14048 39 15 O 1S 0.40295 0.17251 0.59208 0.15130 0.03334 40 1PX -0.10518 0.01915 -0.04833 -0.06494 0.01667 41 1PY -0.21445 -0.04584 -0.17579 -0.05215 0.01447 42 1PZ 0.01628 0.01602 -0.00728 -0.04667 0.01551 43 16 H 1S 0.03050 0.07832 0.01717 -0.15477 0.09021 44 17 H 1S 0.03369 0.05443 -0.01883 -0.10068 -0.13832 45 18 O 1S 0.47662 -0.24413 -0.49687 -0.03441 0.04952 46 1PX 0.23622 -0.07414 -0.13651 -0.01029 0.00386 47 1PY 0.11715 -0.02570 -0.02516 0.01212 0.00986 48 1PZ -0.06829 0.03243 0.05102 -0.00946 -0.00912 49 19 S 1S 0.62412 -0.03475 0.04127 0.03669 -0.00785 50 1PX -0.15330 0.15562 0.28704 -0.00746 -0.03908 51 1PY 0.12460 0.09552 0.32016 0.08974 0.01911 52 1PZ 0.11734 -0.01002 -0.05759 -0.04699 -0.01496 53 1D 0 -0.05505 0.00333 -0.01128 -0.01131 -0.00327 54 1D+1 -0.02964 0.01633 0.02716 -0.00320 -0.00484 55 1D-1 -0.01112 0.00666 0.01365 0.00007 0.00207 56 1D+2 0.00544 -0.02480 -0.07261 -0.01774 0.00298 57 1D-2 0.07480 -0.00616 0.00815 0.01073 0.00621 6 7 8 9 10 O O O O O Eigenvalues -- -0.90567 -0.84890 -0.77589 -0.74768 -0.71678 1 1 C 1S 0.30819 0.26570 0.10564 0.14531 -0.19183 2 1PX -0.08553 0.18383 0.14757 0.00133 -0.05213 3 1PY -0.16065 0.08748 0.17027 -0.11662 0.12766 4 1PZ 0.04253 -0.09418 -0.07207 -0.00367 0.02524 5 2 C 1S 0.26831 -0.20912 -0.29716 -0.04852 0.12733 6 1PX 0.17808 0.11893 0.02565 0.16414 -0.19346 7 1PY -0.03349 -0.05224 0.20078 -0.04622 0.03839 8 1PZ -0.08748 -0.06513 -0.00816 -0.09057 0.09394 9 3 C 1S -0.15311 -0.16651 0.20021 -0.16261 0.13021 10 1PX 0.14887 -0.23834 0.02310 -0.05172 0.10689 11 1PY 0.04242 -0.03098 0.31810 0.09719 -0.10796 12 1PZ -0.06094 0.10574 0.00151 0.00070 -0.07645 13 4 C 1S 0.10515 -0.20159 0.22717 0.13972 -0.15590 14 1PX -0.14445 -0.18321 -0.10333 0.08933 -0.12491 15 1PY 0.13546 0.11243 -0.28259 0.08306 -0.06008 16 1PZ 0.06296 0.08344 0.06117 -0.03752 0.06837 17 5 C 1S -0.29639 -0.17196 -0.28254 0.08112 -0.10918 18 1PX -0.14320 0.15739 -0.06830 -0.15523 0.19437 19 1PY 0.05001 -0.02310 -0.18795 0.05890 -0.06535 20 1PZ 0.07047 -0.08488 0.03768 0.08274 -0.10098 21 6 C 1S -0.25333 0.30972 0.09787 -0.16770 0.18880 22 1PX 0.03512 0.12682 0.06214 -0.05782 0.07496 23 1PY -0.20857 -0.13692 -0.22855 -0.06894 0.10501 24 1PZ -0.01928 -0.06665 -0.03097 0.02951 -0.03904 25 7 H 1S -0.12879 0.21036 -0.07591 0.10789 -0.17721 26 8 H 1S 0.15554 0.17753 0.05648 0.11262 -0.16636 27 9 H 1S 0.11188 -0.08053 -0.25495 -0.02133 0.06555 28 10 C 1S -0.32727 0.32722 -0.16772 0.10095 -0.24098 29 1PX -0.03951 -0.09162 0.07825 -0.16426 0.11449 30 1PY 0.00041 0.01056 0.15468 0.00900 0.03073 31 1PZ 0.01143 0.05289 -0.03181 0.01548 -0.11699 32 11 C 1S 0.37828 0.26295 -0.15399 -0.11623 0.20966 33 1PX 0.01653 -0.09880 0.03101 0.14309 -0.11437 34 1PY 0.00059 0.04043 -0.18319 -0.06406 0.09306 35 1PZ -0.00077 0.05379 0.00326 -0.01965 0.09791 36 12 H 1S -0.12272 -0.06708 -0.24894 0.04962 -0.06185 37 13 H 1S -0.12187 0.19841 0.04964 -0.12419 0.15283 38 14 H 1S 0.17369 0.12865 -0.17569 -0.08329 0.13069 39 15 O 1S 0.05047 -0.04613 -0.03683 -0.41157 -0.30327 40 1PX 0.03128 0.04680 -0.00926 -0.08627 -0.05591 41 1PY 0.03601 0.02007 -0.03598 -0.24667 -0.16198 42 1PZ 0.03227 0.06668 -0.02043 -0.03969 0.01664 43 16 H 1S 0.16106 0.18873 -0.07487 -0.11650 0.17113 44 17 H 1S -0.14468 0.15788 -0.17706 0.06746 -0.15044 45 18 O 1S 0.06760 -0.04538 0.00967 -0.41225 -0.29625 46 1PX -0.00663 0.01563 -0.00515 0.19173 0.15639 47 1PY 0.00846 -0.01254 0.00733 0.05168 0.06853 48 1PZ -0.00955 0.02527 -0.01154 -0.04639 -0.07745 49 19 S 1S -0.03712 0.01415 0.00808 0.41406 0.31680 50 1PX -0.04394 0.04523 -0.00494 0.07478 0.00700 51 1PY 0.01862 -0.04692 0.01635 -0.03749 -0.00530 52 1PZ -0.01785 0.06675 -0.02188 0.00012 -0.04344 53 1D 0 -0.00342 0.01118 -0.00360 0.00860 -0.00013 54 1D+1 -0.00511 0.00716 -0.00103 0.00660 0.00163 55 1D-1 0.00400 0.00232 0.00041 -0.00335 0.00608 56 1D+2 0.00530 0.00478 0.00183 -0.00833 0.00242 57 1D-2 0.00601 -0.00886 0.00419 -0.00765 -0.00220 11 12 13 14 15 O O O O O Eigenvalues -- -0.63685 -0.61353 -0.59375 -0.56142 -0.54490 1 1 C 1S 0.03267 -0.03112 0.18268 0.00424 -0.02843 2 1PX 0.27514 -0.12691 0.11003 0.00962 0.16877 3 1PY -0.18973 -0.27661 -0.12775 0.00345 -0.10030 4 1PZ -0.14157 0.06503 -0.05649 -0.09729 -0.02878 5 2 C 1S 0.00754 0.07970 -0.17719 -0.00423 0.00148 6 1PX -0.12525 0.20478 0.06588 -0.09699 -0.06529 7 1PY -0.25011 -0.18297 0.20865 0.02365 -0.07565 8 1PZ 0.05740 -0.09878 -0.03371 -0.08249 0.11022 9 3 C 1S 0.10299 -0.02736 0.21075 0.00369 0.03506 10 1PX -0.15021 -0.07590 -0.14924 -0.06062 0.17214 11 1PY -0.07306 0.27012 -0.03602 -0.01855 0.08703 12 1PZ 0.06405 0.05655 0.06071 -0.23553 0.05476 13 4 C 1S 0.09593 -0.01551 -0.21242 -0.01713 0.06752 14 1PX -0.11855 -0.18828 0.11582 -0.07683 0.14012 15 1PY 0.14139 -0.20252 -0.13188 -0.00397 -0.14843 16 1PZ 0.05578 0.10832 -0.04905 -0.23939 0.02330 17 5 C 1S 0.00203 0.07564 0.17456 0.00556 0.01397 18 1PX -0.00482 0.25129 0.03359 -0.08454 -0.05714 19 1PY 0.27968 0.06215 0.22379 0.04676 0.00807 20 1PZ 0.00072 -0.12404 -0.01627 -0.08623 0.08600 21 6 C 1S 0.04185 -0.02305 -0.19246 -0.01156 -0.01718 22 1PX 0.32493 -0.00229 -0.13975 0.00305 0.14019 23 1PY 0.04239 0.31658 -0.03665 -0.02909 0.02800 24 1PZ -0.16630 0.00451 0.07110 -0.09382 -0.02204 25 7 H 1S -0.18727 0.13680 -0.10478 -0.11326 0.08596 26 8 H 1S 0.25359 0.03098 0.21565 0.02954 0.12404 27 9 H 1S 0.17877 0.11331 -0.24416 -0.01014 0.07233 28 10 C 1S -0.07090 -0.06155 -0.02581 -0.06323 -0.01140 29 1PX 0.25876 -0.06943 0.28160 -0.06733 -0.09001 30 1PY 0.00766 0.30591 0.17541 -0.00301 -0.04042 31 1PZ -0.12400 0.06830 -0.11839 -0.26231 0.15585 32 11 C 1S -0.05901 -0.05717 0.02326 -0.05256 -0.03547 33 1PX 0.23430 -0.18030 -0.20861 -0.08216 -0.12976 34 1PY -0.11896 -0.26784 0.27713 -0.01643 0.03420 35 1PZ -0.09856 0.13151 0.08003 -0.24783 0.06099 36 12 H 1S 0.17837 0.10809 0.25047 0.03096 -0.00006 37 13 H 1S 0.25659 0.03840 -0.20742 0.01934 0.09031 38 14 H 1S -0.06890 -0.22921 0.17238 0.00512 -0.01024 39 15 O 1S -0.01701 -0.02839 -0.01979 0.12523 0.22149 40 1PX -0.02628 0.04998 -0.03849 0.42064 -0.07963 41 1PY -0.04985 -0.03392 0.02360 0.08999 0.47054 42 1PZ -0.11514 0.14722 0.01710 0.27908 0.06407 43 16 H 1S -0.18784 0.15698 0.12320 -0.08739 0.08481 44 17 H 1S -0.07757 -0.20234 -0.17717 -0.01966 0.04165 45 18 O 1S 0.03604 0.03207 -0.02093 -0.06389 -0.31557 46 1PX -0.04663 -0.01051 0.00261 0.27890 0.38457 47 1PY 0.00605 -0.00713 0.03694 -0.20118 0.17814 48 1PZ -0.05932 0.09079 -0.04089 0.17344 -0.19074 49 19 S 1S 0.00358 -0.03349 0.02015 0.07743 -0.01223 50 1PX -0.01562 0.05022 -0.02917 0.20596 -0.31423 51 1PY 0.03581 0.00318 0.01823 -0.30826 -0.12410 52 1PZ -0.10651 0.12521 -0.02454 0.27345 0.02412 53 1D 0 -0.01297 0.00985 -0.00220 0.01956 0.00896 54 1D+1 -0.00109 0.00386 0.00298 -0.01031 -0.02040 55 1D-1 -0.00619 0.01343 0.00594 0.00221 -0.00247 56 1D+2 -0.00131 0.00340 0.00631 0.03317 0.04821 57 1D-2 0.00734 0.00049 -0.00743 0.03788 -0.02837 16 17 18 19 20 O O O O O Eigenvalues -- -0.54018 -0.53151 -0.51862 -0.51311 -0.49681 1 1 C 1S -0.02334 0.02694 0.03767 -0.05879 0.00801 2 1PX 0.20328 -0.22856 -0.12260 -0.10163 0.11266 3 1PY 0.01508 0.07467 0.17675 -0.02853 0.30334 4 1PZ -0.07577 0.13368 0.05224 0.03700 0.10517 5 2 C 1S 0.02202 0.06663 0.00113 0.05271 0.06195 6 1PX -0.19083 0.11497 0.05737 0.08164 -0.08311 7 1PY -0.00765 0.43539 -0.00560 -0.11331 -0.10035 8 1PZ 0.12529 -0.02576 -0.03871 -0.04610 0.21010 9 3 C 1S 0.02193 0.05036 -0.03272 0.02935 -0.03619 10 1PX 0.19963 0.19956 -0.21618 -0.09604 0.00941 11 1PY -0.03151 -0.01126 -0.16552 0.11216 -0.15915 12 1PZ -0.06468 -0.05145 0.09511 0.05438 0.16824 13 4 C 1S 0.02518 -0.03888 -0.03184 -0.00672 -0.05853 14 1PX 0.20694 -0.13889 -0.14190 0.08171 0.13448 15 1PY -0.06163 0.03751 0.26097 -0.05170 0.17115 16 1PZ -0.04436 0.09126 0.04461 -0.11525 0.11275 17 5 C 1S 0.02207 -0.06570 -0.00337 -0.07175 0.04169 18 1PX -0.15994 0.05971 0.04465 -0.07648 -0.06094 19 1PY 0.09055 0.44768 -0.00641 -0.10644 0.13160 20 1PZ 0.11894 -0.02123 -0.03993 -0.00669 0.19126 21 6 C 1S -0.02299 -0.03170 0.03745 0.05232 0.02151 22 1PX 0.17143 0.28863 -0.16333 0.09451 0.01684 23 1PY -0.10713 -0.03474 -0.10608 0.05677 -0.30625 24 1PZ -0.05839 -0.13637 0.06927 -0.07937 0.14965 25 7 H 1S 0.08129 0.12172 -0.09449 0.22136 0.17231 26 8 H 1S 0.10261 -0.16871 -0.14374 -0.08179 -0.11744 27 9 H 1S 0.05592 -0.28765 -0.01050 0.08338 0.13059 28 10 C 1S -0.04933 0.01751 0.00554 0.03640 -0.03573 29 1PX -0.14355 -0.15058 0.23130 -0.02175 0.04193 30 1PY 0.00253 0.00553 0.08216 0.42865 0.35503 31 1PZ 0.06620 0.12168 -0.08438 0.12036 0.14603 32 11 C 1S -0.02903 -0.02077 -0.01272 -0.02966 -0.03304 33 1PX -0.12123 0.11878 0.16008 0.17491 -0.02588 34 1PY 0.07105 -0.04009 -0.19343 0.42929 -0.11918 35 1PZ 0.10524 -0.05699 -0.09975 -0.26517 0.13854 36 12 H 1S 0.04862 0.29750 -0.00161 -0.11611 0.09889 37 13 H 1S 0.09392 0.19813 -0.12685 0.12676 -0.08608 38 14 H 1S 0.00414 -0.01015 -0.11670 0.35517 -0.13449 39 15 O 1S -0.16426 0.02511 0.01461 -0.00388 0.05782 40 1PX -0.19835 -0.01111 -0.20886 -0.02452 0.17623 41 1PY -0.20134 0.03693 0.17299 0.03484 -0.02617 42 1PZ 0.33183 -0.03076 0.28031 -0.05395 -0.05884 43 16 H 1S 0.11029 -0.09504 -0.11400 -0.27058 0.09127 44 17 H 1S -0.00222 0.02404 -0.09924 -0.26708 -0.26895 45 18 O 1S 0.08848 -0.02425 -0.14027 -0.00534 0.01097 46 1PX -0.13316 0.03736 0.13276 0.00409 0.10341 47 1PY 0.13600 0.01145 0.36541 0.06533 -0.26194 48 1PZ 0.40516 0.00900 0.15478 0.07344 -0.04530 49 19 S 1S -0.08462 -0.01280 -0.09970 -0.00945 0.04059 50 1PX 0.06120 -0.02729 -0.21437 -0.00946 0.10205 51 1PY 0.22042 -0.00729 0.14107 0.03347 -0.15825 52 1PZ 0.34492 0.01229 0.26325 0.04919 -0.03991 53 1D 0 0.02522 0.00339 0.01996 0.01326 -0.00744 54 1D+1 -0.00745 -0.00590 -0.02289 -0.00840 0.00146 55 1D-1 0.03561 -0.00642 0.02978 -0.00828 -0.01527 56 1D+2 -0.04111 0.00033 0.02531 0.00630 -0.00610 57 1D-2 -0.03925 -0.00126 -0.06338 -0.01596 0.05730 21 22 23 24 25 O O O O O Eigenvalues -- -0.48166 -0.45780 -0.44369 -0.43621 -0.42762 1 1 C 1S 0.00770 -0.02965 0.00486 0.01691 -0.00622 2 1PX 0.10788 -0.27346 -0.08991 0.02532 -0.01675 3 1PY -0.15894 0.03994 0.02183 0.30214 -0.04350 4 1PZ 0.29490 0.12305 -0.25731 0.06164 0.02577 5 2 C 1S -0.04256 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0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 S 4.801881 Mulliken charges: 1 1 C -0.055106 2 C -0.259793 3 C 0.204502 4 C -0.142622 5 C -0.069760 6 C -0.221156 7 H 0.178566 8 H 0.141270 9 H 0.160584 10 C -0.543448 11 C -0.089100 12 H 0.143317 13 H 0.154484 14 H 0.147759 15 O -0.638766 16 H 0.147586 17 H 0.176683 18 O -0.633121 19 S 1.198119 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086163 2 C -0.099208 3 C 0.204502 4 C -0.142622 5 C 0.073558 6 C -0.066672 10 C -0.188198 11 C 0.206245 15 O -0.638766 18 O -0.633121 19 S 1.198119 APT charges: 1 1 C 0.118580 2 C -0.407778 3 C 0.488896 4 C -0.430281 5 C 0.039258 6 C -0.439035 7 H 0.186793 8 H 0.172892 9 H 0.183928 10 C -0.885480 11 C 0.039556 12 H 0.161248 13 H 0.201004 14 H 0.185728 15 O -0.536429 16 H 0.129406 17 H 0.227704 18 O -0.835824 19 S 1.399817 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.291472 2 C -0.223850 3 C 0.488896 4 C -0.430281 5 C 0.200506 6 C -0.238030 10 C -0.470983 11 C 0.354690 15 O -0.536429 18 O -0.835824 19 S 1.399817 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8191 Y= 0.5592 Z= -0.3809 Tot= 2.8992 N-N= 3.373136849487D+02 E-N=-6.031442981150D+02 KE=-3.430466477772D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168743 -0.903610 2 O -1.101672 -1.079807 3 O -1.080573 -0.893108 4 O -1.018443 -1.014053 5 O -0.992421 -1.003329 6 O -0.905672 -0.908847 7 O -0.848900 -0.859796 8 O -0.775889 -0.777236 9 O -0.747682 -0.660387 10 O -0.716780 -0.679434 11 O -0.636852 -0.621372 12 O -0.613528 -0.578995 13 O -0.593747 -0.609626 14 O -0.561417 -0.453651 15 O -0.544903 -0.420708 16 O -0.540179 -0.425785 17 O -0.531510 -0.525532 18 O -0.518623 -0.427127 19 O -0.513108 -0.530785 20 O -0.496813 -0.469541 21 O -0.481658 -0.445767 22 O -0.457800 -0.442627 23 O -0.443686 -0.332527 24 O -0.436209 -0.436601 25 O -0.427624 -0.277581 26 O -0.401406 -0.384047 27 O -0.380382 -0.366196 28 O -0.343883 -0.288677 29 O -0.312830 -0.335578 30 V -0.038808 -0.289062 31 V -0.013141 -0.177939 32 V 0.022808 -0.163496 33 V 0.030638 -0.239030 34 V 0.040735 -0.195716 35 V 0.088666 -0.205765 36 V 0.100908 -0.068995 37 V 0.138651 -0.214487 38 V 0.140123 -0.210250 39 V 0.156077 -0.225785 40 V 0.165499 -0.197084 41 V 0.179592 -0.216233 42 V 0.185509 -0.207818 43 V 0.189867 -0.214371 44 V 0.203156 -0.217387 45 V 0.205692 -0.239008 46 V 0.209846 -0.244602 47 V 0.210878 -0.255858 48 V 0.212369 -0.238423 49 V 0.219703 -0.221973 50 V 0.221237 -0.212576 51 V 0.222694 -0.224488 52 V 0.234467 -0.256056 53 V 0.279194 -0.063803 54 V 0.288600 -0.119636 55 V 0.294492 -0.095723 56 V 0.299838 -0.102748 57 V 0.331045 -0.035808 Total kinetic energy from orbitals=-3.430466477772D+01 Exact polarizability: 159.965 11.116 117.258 -17.457 0.057 47.190 Approx polarizability: 127.258 14.942 106.605 -18.811 -1.833 37.927 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -351.7899 -0.8657 -0.3435 -0.0442 0.6572 1.1749 Low frequencies --- 1.9309 66.1308 96.0100 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2864186 37.3791626 41.2799973 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -351.7899 66.1308 96.0100 Red. masses -- 7.2569 7.5116 5.8424 Frc consts -- 0.5291 0.0194 0.0317 IR Inten -- 33.3338 3.0348 0.9197 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 0.11 0.05 0.03 0.22 -0.02 0.22 2 6 0.02 -0.02 -0.02 0.04 0.01 -0.14 0.18 -0.04 0.12 3 6 0.00 -0.02 0.06 0.01 -0.03 -0.12 0.06 -0.05 -0.09 4 6 0.02 0.06 0.06 0.01 -0.01 -0.03 0.02 -0.04 -0.13 5 6 0.05 0.01 -0.01 0.10 0.03 0.16 -0.01 -0.03 -0.17 6 6 0.01 0.01 -0.02 0.16 0.06 0.21 0.11 -0.02 0.03 7 1 -0.04 0.06 -0.07 0.03 -0.11 -0.08 0.01 -0.09 -0.17 8 1 0.00 0.00 -0.03 0.14 0.08 0.04 0.34 -0.01 0.43 9 1 0.00 -0.02 -0.03 0.00 0.01 -0.29 0.24 -0.04 0.21 10 6 0.20 -0.08 0.27 0.02 -0.07 -0.13 0.04 -0.07 -0.15 11 6 0.31 0.10 0.29 -0.03 -0.04 -0.10 0.04 -0.05 -0.03 12 1 0.05 0.01 -0.02 0.12 0.04 0.27 -0.11 -0.03 -0.33 13 1 0.00 -0.03 -0.05 0.23 0.09 0.38 0.11 0.00 0.04 14 1 0.39 0.14 0.47 -0.01 -0.03 -0.07 0.01 -0.05 -0.02 15 8 -0.23 -0.06 -0.24 0.04 -0.11 -0.24 -0.18 0.11 0.16 16 1 -0.02 0.04 -0.14 -0.12 -0.06 -0.21 0.12 -0.07 0.06 17 1 0.14 -0.06 0.26 0.04 -0.07 -0.18 0.06 -0.07 -0.18 18 8 -0.02 -0.05 -0.02 -0.12 0.22 0.34 -0.09 -0.04 -0.03 19 16 -0.12 0.04 -0.11 -0.13 -0.06 0.00 -0.13 0.10 0.00 4 5 6 A A A Frequencies -- 107.7754 158.3181 218.2304 Red. masses -- 5.0047 13.1302 5.5455 Frc consts -- 0.0343 0.1939 0.1556 IR Inten -- 3.9429 6.9516 38.8234 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.05 0.04 0.05 0.05 -0.08 -0.02 -0.01 0.06 2 6 0.13 -0.02 0.16 0.07 0.05 -0.03 -0.03 0.05 0.09 3 6 0.03 -0.08 0.08 0.10 0.04 0.05 -0.05 0.10 -0.06 4 6 -0.06 -0.06 0.06 0.11 0.03 0.01 0.09 0.09 0.07 5 6 -0.17 0.01 -0.11 0.11 0.04 0.02 0.06 0.03 -0.03 6 6 -0.14 0.07 -0.16 0.09 0.05 -0.04 -0.03 -0.02 -0.10 7 1 -0.06 -0.17 -0.05 0.17 0.08 0.15 -0.15 0.08 -0.22 8 1 0.11 0.09 0.08 0.00 0.05 -0.16 -0.01 -0.05 0.16 9 1 0.27 -0.04 0.32 0.07 0.05 -0.05 -0.02 0.06 0.21 10 6 0.03 -0.14 0.02 0.11 0.04 0.13 -0.18 0.13 -0.32 11 6 -0.07 -0.10 0.12 0.07 0.03 -0.05 0.18 0.11 0.22 12 1 -0.29 0.02 -0.22 0.12 0.04 0.06 0.09 0.02 -0.07 13 1 -0.24 0.12 -0.33 0.08 0.04 -0.04 -0.08 -0.08 -0.25 14 1 -0.11 -0.09 0.17 0.04 0.01 -0.13 0.22 0.13 0.33 15 8 0.16 -0.04 -0.10 0.12 -0.22 0.12 0.04 -0.13 0.09 16 1 -0.06 -0.16 0.12 0.11 0.06 0.00 0.12 0.06 0.13 17 1 0.07 -0.15 -0.02 0.16 0.04 0.20 -0.18 0.13 -0.37 18 8 -0.03 0.25 0.04 -0.47 0.23 -0.49 -0.04 0.00 0.08 19 16 0.03 0.01 -0.06 -0.11 -0.14 0.18 -0.01 -0.13 -0.06 7 8 9 A A A Frequencies -- 239.2960 291.8052 303.9587 Red. masses -- 3.7032 10.5458 10.9007 Frc consts -- 0.1249 0.5291 0.5934 IR Inten -- 8.3216 42.1446 109.5194 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.15 -0.03 -0.01 -0.06 -0.01 0.02 0.01 2 6 0.12 0.00 0.18 0.00 0.00 -0.01 -0.04 0.02 -0.05 3 6 0.09 0.00 0.13 0.05 0.02 0.06 0.01 0.03 0.03 4 6 0.08 -0.01 0.12 0.01 0.02 -0.06 0.04 0.01 -0.02 5 6 0.12 -0.01 0.19 0.03 0.00 -0.01 -0.01 0.03 -0.07 6 6 -0.03 -0.01 -0.12 0.05 -0.02 0.06 0.04 0.02 0.04 7 1 -0.06 -0.04 -0.11 0.02 0.23 -0.03 0.02 0.30 -0.02 8 1 -0.13 -0.01 -0.33 -0.10 -0.02 -0.19 -0.02 0.02 0.00 9 1 0.22 0.00 0.38 -0.04 0.00 -0.05 -0.10 0.03 -0.16 10 6 0.00 0.00 -0.08 0.09 0.06 0.19 0.05 0.12 0.18 11 6 -0.03 -0.02 -0.14 -0.07 -0.05 -0.06 -0.05 -0.07 0.01 12 1 0.24 -0.01 0.42 0.07 0.00 0.03 -0.05 0.03 -0.16 13 1 -0.10 0.00 -0.25 0.12 -0.03 0.18 0.08 0.00 0.11 14 1 -0.06 -0.05 -0.28 -0.23 -0.06 -0.18 -0.19 -0.07 -0.04 15 8 -0.05 0.03 -0.01 -0.26 0.00 0.39 0.47 -0.19 0.20 16 1 -0.06 0.05 -0.14 0.05 -0.10 0.09 0.14 -0.14 0.24 17 1 0.00 0.00 -0.16 0.11 0.08 0.43 -0.03 0.15 0.34 18 8 -0.02 -0.06 0.02 0.00 0.31 0.11 0.01 -0.22 0.09 19 16 -0.08 0.04 -0.04 0.08 -0.16 -0.30 -0.25 0.13 -0.20 10 11 12 A A A Frequencies -- 348.0718 419.6579 436.5646 Red. masses -- 2.7374 2.6539 2.5804 Frc consts -- 0.1954 0.2754 0.2898 IR Inten -- 15.5818 4.4535 8.3159 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.01 -0.07 -0.09 -0.06 0.08 -0.05 0.15 2 6 0.03 -0.03 0.00 -0.03 0.04 0.07 -0.08 0.02 -0.13 3 6 0.05 -0.01 -0.04 0.06 0.15 0.03 0.03 0.07 -0.01 4 6 0.06 -0.02 -0.02 0.00 0.15 -0.06 0.08 0.07 0.14 5 6 0.04 0.01 0.00 0.04 0.01 -0.08 0.06 -0.01 0.05 6 6 0.02 -0.01 -0.03 0.03 -0.10 0.08 -0.07 -0.05 -0.13 7 1 0.14 0.46 0.00 -0.06 -0.31 -0.04 0.08 -0.15 0.11 8 1 0.04 0.00 0.00 -0.20 -0.14 -0.22 0.21 -0.07 0.48 9 1 0.04 -0.03 0.03 -0.12 0.06 0.14 -0.23 0.04 -0.29 10 6 -0.03 0.24 0.01 0.11 -0.08 -0.06 0.08 -0.03 0.02 11 6 -0.10 -0.21 0.11 -0.13 -0.01 0.09 -0.09 -0.01 -0.03 12 1 0.05 0.01 0.03 0.13 -0.02 -0.16 0.08 -0.02 -0.02 13 1 0.01 -0.01 -0.05 0.14 -0.16 0.24 -0.24 -0.07 -0.47 14 1 -0.28 -0.14 0.30 -0.36 0.04 0.22 -0.20 -0.02 -0.09 15 8 -0.05 0.04 -0.09 0.01 0.00 -0.03 -0.02 0.01 0.00 16 1 -0.06 -0.48 0.10 -0.04 -0.28 0.13 -0.11 -0.07 -0.06 17 1 -0.21 0.29 0.20 0.34 -0.14 -0.22 0.13 -0.04 -0.13 18 8 -0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 19 16 0.00 -0.01 0.02 0.00 0.01 0.01 -0.01 0.00 -0.01 13 14 15 A A A Frequencies -- 448.2612 489.4003 558.2150 Red. masses -- 2.8237 4.8022 6.7800 Frc consts -- 0.3343 0.6777 1.2448 IR Inten -- 7.6197 0.5092 1.3803 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 0.12 -0.16 -0.08 0.25 -0.04 -0.13 2 6 -0.02 0.02 -0.06 0.13 -0.14 -0.06 0.12 0.33 -0.05 3 6 0.09 -0.02 0.22 0.18 -0.02 -0.08 -0.15 0.05 0.05 4 6 0.10 -0.03 0.19 -0.15 0.07 0.10 -0.16 0.02 0.06 5 6 -0.07 -0.02 -0.14 -0.18 -0.06 0.07 -0.03 -0.35 0.02 6 6 0.07 0.01 0.08 -0.17 -0.08 0.11 0.24 -0.08 -0.12 7 1 -0.05 -0.02 -0.01 0.28 0.36 -0.13 -0.15 -0.01 0.10 8 1 -0.11 0.02 -0.24 0.18 -0.03 -0.17 0.10 -0.22 -0.05 9 1 -0.16 0.01 -0.39 0.03 -0.11 -0.03 0.13 0.31 0.00 10 6 -0.05 0.04 -0.07 0.14 0.15 -0.09 -0.15 0.00 0.09 11 6 0.03 -0.03 -0.02 -0.07 0.20 0.04 -0.12 0.08 0.09 12 1 -0.30 -0.01 -0.52 -0.11 -0.08 -0.03 -0.01 -0.33 0.05 13 1 0.08 0.03 0.12 -0.18 0.08 0.14 0.18 0.17 -0.07 14 1 -0.05 -0.09 -0.29 0.11 0.16 -0.07 -0.07 0.09 0.12 15 8 -0.04 0.02 -0.04 0.02 -0.02 0.01 0.00 0.01 -0.01 16 1 0.07 0.08 0.05 -0.15 0.41 0.00 -0.14 0.10 0.08 17 1 -0.14 0.05 -0.26 -0.03 0.20 0.05 -0.13 0.00 0.11 18 8 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 19 16 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 16 17 18 A A A Frequencies -- 707.6332 712.6976 747.4170 Red. masses -- 1.4318 1.7117 1.1259 Frc consts -- 0.4224 0.5123 0.3706 IR Inten -- 21.3203 0.7830 7.5094 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.02 0.03 0.00 0.05 0.00 0.00 -0.01 2 6 -0.01 0.00 -0.03 0.00 -0.01 0.00 0.00 -0.01 -0.01 3 6 0.05 -0.01 0.10 0.07 -0.01 0.16 0.03 0.00 0.05 4 6 -0.05 -0.01 -0.11 -0.07 0.00 -0.13 -0.02 -0.01 -0.05 5 6 -0.01 0.00 0.02 0.02 0.00 0.03 -0.01 0.00 -0.01 6 6 -0.03 0.00 -0.04 -0.01 0.00 -0.03 -0.01 0.00 -0.01 7 1 -0.02 -0.03 0.01 -0.23 0.07 -0.29 0.29 -0.19 0.47 8 1 0.08 0.01 0.14 -0.06 0.01 -0.13 0.05 0.00 0.09 9 1 -0.05 -0.01 -0.13 -0.23 -0.01 -0.49 0.04 -0.01 0.08 10 6 -0.01 0.01 -0.01 -0.02 0.01 -0.05 0.00 0.04 0.04 11 6 0.03 0.02 0.07 -0.01 0.01 -0.02 0.00 0.00 -0.01 12 1 0.17 0.00 0.37 0.04 0.00 0.08 0.05 0.00 0.10 13 1 0.02 0.01 0.08 -0.10 0.00 -0.21 0.05 0.01 0.10 14 1 -0.31 -0.08 -0.43 0.23 0.11 0.45 0.15 0.05 0.24 15 8 -0.01 0.00 -0.03 0.01 -0.01 0.02 0.00 -0.01 0.01 16 1 0.40 0.08 0.52 -0.21 -0.09 -0.27 -0.13 -0.04 -0.18 17 1 -0.05 0.02 -0.14 0.10 -0.02 0.15 -0.28 0.09 -0.62 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 19 20 21 A A A Frequencies -- 813.7843 822.3788 855.4578 Red. masses -- 1.2853 5.2336 2.8851 Frc consts -- 0.5015 2.0854 1.2439 IR Inten -- 51.7051 5.3708 28.6881 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.03 -0.21 0.22 0.12 -0.04 0.04 0.02 2 6 0.04 0.01 0.05 -0.09 -0.19 0.07 -0.06 0.14 0.04 3 6 -0.03 0.00 -0.05 0.09 -0.04 -0.07 0.07 0.11 -0.04 4 6 -0.01 0.00 -0.05 -0.11 0.02 0.04 0.01 -0.13 -0.02 5 6 0.03 0.02 0.06 0.03 -0.22 0.01 -0.11 -0.10 0.05 6 6 0.00 -0.01 0.07 0.29 0.09 -0.12 -0.05 -0.01 0.02 7 1 0.15 -0.08 0.24 0.34 0.16 0.01 0.10 -0.18 0.15 8 1 -0.21 0.00 -0.47 -0.33 0.12 -0.01 -0.12 -0.05 0.04 9 1 -0.11 0.01 -0.21 0.00 -0.21 -0.10 -0.17 0.16 0.04 10 6 -0.01 -0.01 0.03 0.14 0.01 -0.06 0.11 0.09 -0.04 11 6 0.02 0.01 0.01 -0.11 0.10 0.07 0.07 -0.12 -0.01 12 1 -0.14 0.01 -0.29 -0.14 -0.17 -0.01 -0.18 -0.08 0.14 13 1 -0.30 0.00 -0.53 0.19 -0.03 -0.31 -0.08 0.11 0.05 14 1 -0.10 -0.01 -0.08 -0.08 0.06 -0.07 0.50 -0.13 0.03 15 8 0.00 0.01 -0.01 0.00 0.00 -0.01 0.03 0.12 -0.03 16 1 0.15 -0.02 0.17 -0.09 0.25 0.12 0.13 0.14 0.11 17 1 -0.11 0.01 -0.15 -0.04 0.06 -0.08 0.56 -0.04 0.05 18 8 -0.01 0.00 0.00 0.00 0.00 0.00 -0.07 -0.04 0.02 19 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.03 22 23 24 A A A Frequencies -- 893.3206 897.8385 945.4812 Red. masses -- 4.4618 1.5997 1.5382 Frc consts -- 2.0979 0.7598 0.8102 IR Inten -- 84.2401 16.2180 6.2985 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.00 -0.03 0.00 -0.07 -0.03 0.02 -0.01 2 6 0.06 -0.12 0.03 -0.04 -0.04 -0.11 -0.02 0.10 0.03 3 6 -0.02 -0.05 0.00 0.04 -0.01 0.08 0.03 -0.02 0.02 4 6 0.04 0.06 0.05 -0.03 0.00 -0.06 0.02 0.00 -0.01 5 6 0.06 0.09 -0.07 0.04 0.00 0.07 -0.03 -0.04 0.05 6 6 0.01 0.00 -0.07 0.04 0.00 0.06 -0.04 -0.02 0.00 7 1 0.14 -0.12 0.31 -0.15 -0.07 -0.06 0.46 0.40 -0.05 8 1 0.08 0.06 -0.08 0.20 0.03 0.33 -0.02 -0.06 0.18 9 1 -0.02 -0.13 -0.33 0.31 -0.04 0.53 -0.08 0.09 -0.02 10 6 -0.10 -0.08 0.04 -0.02 0.01 0.00 0.05 -0.11 -0.05 11 6 -0.06 0.11 0.02 0.00 0.03 0.00 0.06 0.04 -0.06 12 1 0.25 0.07 0.09 -0.22 0.00 -0.42 -0.10 -0.04 -0.12 13 1 0.21 -0.10 0.26 -0.16 0.01 -0.32 -0.01 0.03 0.11 14 1 0.05 0.17 0.30 -0.03 0.06 0.10 -0.24 0.12 0.20 15 8 0.10 0.29 -0.03 0.02 0.05 -0.01 0.01 0.02 0.00 16 1 0.05 0.10 0.16 0.08 -0.04 0.08 0.17 -0.38 0.02 17 1 -0.03 -0.09 0.35 0.10 -0.02 0.02 -0.42 0.05 0.18 18 8 -0.19 -0.09 0.06 -0.04 -0.02 0.01 -0.01 -0.01 0.00 19 16 0.01 -0.09 -0.05 0.00 -0.02 -0.01 0.00 -0.01 0.00 25 26 27 A A A Frequencies -- 955.6470 962.5808 985.6911 Red. masses -- 1.5445 1.5123 1.6817 Frc consts -- 0.8311 0.8256 0.9627 IR Inten -- 3.0088 1.4680 3.7730 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 0.03 0.02 0.07 -0.07 0.00 -0.14 2 6 -0.04 0.08 -0.03 -0.03 -0.02 -0.07 0.05 -0.01 0.09 3 6 0.03 -0.01 0.03 0.00 0.00 0.01 -0.01 0.00 -0.02 4 6 -0.03 -0.01 -0.01 0.03 0.01 0.04 0.01 0.00 0.02 5 6 0.03 0.08 -0.07 -0.09 -0.04 -0.10 -0.04 -0.01 -0.07 6 6 0.03 -0.02 0.05 0.02 0.00 0.07 0.06 0.00 0.12 7 1 0.26 0.27 -0.07 -0.07 -0.01 -0.05 0.01 -0.05 0.07 8 1 -0.10 -0.11 -0.01 -0.15 0.04 -0.34 0.30 0.01 0.57 9 1 0.04 0.08 0.23 0.20 -0.02 0.32 -0.18 -0.01 -0.38 10 6 0.02 -0.08 -0.03 0.00 0.01 0.00 -0.01 0.01 0.00 11 6 -0.06 -0.06 0.07 0.04 0.04 -0.05 0.01 0.01 -0.01 12 1 0.21 0.06 0.17 0.23 -0.03 0.55 0.13 -0.01 0.28 13 1 -0.10 -0.15 -0.28 -0.18 0.08 -0.28 -0.23 0.02 -0.43 14 1 0.34 -0.14 -0.21 -0.20 0.10 0.17 -0.04 0.01 0.01 15 8 0.01 0.02 0.00 0.01 0.02 0.00 0.00 -0.01 0.00 16 1 -0.21 0.45 -0.03 0.08 -0.31 -0.06 0.01 -0.05 -0.02 17 1 -0.31 0.04 0.12 0.04 -0.01 0.00 0.06 -0.01 0.02 18 8 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 19 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1040.5012 1058.0665 1106.3737 Red. masses -- 1.3831 1.2670 1.7928 Frc consts -- 0.8823 0.8357 1.2930 IR Inten -- 122.5642 19.8464 4.0097 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.04 0.16 0.02 2 6 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.03 0.06 -0.01 3 6 0.02 0.00 0.04 0.00 0.00 -0.01 0.01 -0.04 -0.01 4 6 0.00 0.00 0.00 0.01 0.00 0.04 0.02 0.03 -0.01 5 6 0.01 0.01 -0.01 0.01 0.02 -0.01 0.01 -0.06 0.00 6 6 0.00 -0.01 0.00 0.01 0.00 0.00 -0.10 -0.13 0.05 7 1 0.43 -0.20 0.55 -0.11 0.06 -0.15 -0.06 -0.02 -0.02 8 1 0.01 0.02 -0.03 0.00 -0.01 0.00 0.07 0.29 -0.03 9 1 0.07 -0.02 0.07 -0.01 0.00 0.01 0.53 -0.07 -0.28 10 6 -0.08 0.01 -0.09 0.02 -0.01 0.03 0.00 0.02 0.01 11 6 -0.01 0.02 -0.01 -0.08 -0.01 -0.09 -0.01 -0.01 0.01 12 1 0.04 0.01 0.01 0.03 0.01 0.02 0.49 -0.18 -0.27 13 1 0.01 -0.02 0.00 0.01 -0.04 -0.02 -0.04 -0.34 0.02 14 1 0.06 0.04 0.11 0.38 0.10 0.47 0.05 -0.02 -0.02 15 8 -0.03 -0.05 -0.01 -0.02 -0.03 -0.02 0.00 0.00 0.00 16 1 0.07 0.02 0.10 0.43 0.16 0.56 -0.02 0.05 0.01 17 1 0.31 -0.08 0.54 -0.11 0.02 -0.13 0.05 0.00 -0.05 18 8 0.07 0.03 -0.02 0.04 0.02 -0.01 0.01 0.00 0.00 19 16 -0.03 0.02 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1166.9232 1178.5225 1194.4477 Red. masses -- 1.3700 11.5415 1.0587 Frc consts -- 1.0992 9.4447 0.8899 IR Inten -- 11.9940 266.7873 1.8194 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 2 6 -0.01 -0.07 0.00 0.00 0.01 0.00 0.02 0.00 -0.01 3 6 -0.02 0.08 0.02 0.01 -0.02 -0.01 -0.01 0.04 0.01 4 6 0.05 0.06 -0.04 0.00 -0.04 -0.01 -0.03 -0.03 0.01 5 6 -0.01 -0.07 0.01 0.00 0.04 0.00 0.01 -0.01 -0.01 6 6 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 7 1 0.04 0.05 -0.01 -0.11 0.12 -0.20 0.03 0.03 -0.01 8 1 0.34 0.45 -0.17 -0.13 -0.19 0.07 0.36 0.48 -0.18 9 1 -0.29 0.02 0.15 0.11 -0.02 -0.07 -0.24 0.08 0.12 10 6 -0.01 -0.05 0.00 0.01 0.00 0.04 0.00 -0.01 0.00 11 6 0.00 -0.05 0.01 0.04 0.05 0.06 0.01 0.00 0.00 12 1 0.28 -0.13 -0.15 -0.18 0.07 0.10 -0.27 0.05 0.14 13 1 -0.13 0.53 0.07 0.05 -0.21 -0.02 0.14 -0.63 -0.08 14 1 0.16 -0.07 -0.08 -0.18 0.02 -0.14 -0.03 0.00 0.01 15 8 0.00 0.01 0.00 0.11 0.30 0.01 0.00 0.00 0.00 16 1 -0.02 0.05 -0.01 -0.19 -0.09 -0.24 0.00 -0.04 -0.01 17 1 -0.18 0.01 0.07 0.03 -0.01 -0.25 -0.02 0.01 0.00 18 8 0.02 0.01 -0.01 0.47 0.18 -0.16 0.00 0.00 0.00 19 16 -0.01 -0.01 0.00 -0.29 -0.24 0.07 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1271.4453 1301.9447 1322.5805 Red. masses -- 1.3234 1.1477 1.2029 Frc consts -- 1.2605 1.1462 1.2397 IR Inten -- 1.0053 27.1030 23.0422 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.00 0.00 -0.04 0.00 -0.02 0.02 0.01 2 6 -0.01 -0.03 0.01 -0.03 0.02 0.01 -0.02 0.04 0.01 3 6 -0.04 0.10 0.03 -0.05 -0.03 0.02 0.03 -0.06 -0.02 4 6 0.06 0.07 -0.04 -0.03 -0.04 0.02 0.04 -0.03 -0.02 5 6 0.00 -0.03 0.00 0.03 0.03 -0.02 0.04 0.00 -0.02 6 6 -0.01 -0.02 0.00 0.01 0.00 -0.01 -0.01 -0.06 0.01 7 1 0.11 0.13 -0.01 0.33 0.51 -0.10 -0.11 -0.16 0.02 8 1 0.05 0.05 -0.03 0.13 0.15 -0.06 0.08 0.14 -0.04 9 1 0.60 -0.19 -0.30 0.06 -0.01 -0.03 -0.07 0.05 0.04 10 6 -0.01 -0.03 0.00 -0.03 0.00 0.01 0.02 0.02 0.00 11 6 -0.01 -0.03 0.01 0.00 0.01 -0.01 0.01 -0.01 -0.01 12 1 -0.57 0.11 0.29 0.12 0.00 -0.06 -0.21 0.05 0.11 13 1 -0.03 0.08 0.02 -0.02 0.16 0.01 -0.08 0.23 0.04 14 1 0.10 -0.04 -0.03 -0.15 0.04 0.09 -0.52 0.14 0.33 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.01 0.08 0.01 -0.01 0.09 0.01 -0.12 0.61 -0.01 17 1 -0.05 -0.01 0.00 0.57 -0.16 -0.36 -0.10 0.04 0.07 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1359.6862 1382.1796 1448.1282 Red. masses -- 1.9050 1.9548 6.5219 Frc consts -- 2.0751 2.2003 8.0581 IR Inten -- 7.2036 14.5385 16.7253 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.07 -0.02 0.01 0.14 -0.01 0.00 0.19 0.00 2 6 0.08 -0.09 -0.04 0.06 -0.01 -0.03 0.18 -0.15 -0.09 3 6 -0.04 0.09 0.03 0.04 -0.09 -0.02 -0.11 0.35 0.06 4 6 0.08 0.06 -0.05 0.07 0.07 -0.03 -0.25 -0.28 0.12 5 6 -0.10 -0.06 0.05 0.05 -0.02 -0.03 0.22 0.06 -0.12 6 6 -0.03 0.07 0.01 -0.04 -0.14 0.02 -0.07 -0.18 0.03 7 1 0.13 0.23 -0.02 0.04 0.17 -0.03 0.06 0.04 0.00 8 1 -0.28 -0.36 0.14 -0.14 -0.09 0.07 -0.29 -0.25 0.14 9 1 -0.21 0.01 0.11 -0.45 0.13 0.22 -0.07 -0.02 0.04 10 6 -0.06 -0.04 0.02 -0.08 -0.02 0.04 0.05 -0.02 -0.03 11 6 0.04 -0.07 -0.01 -0.06 0.05 0.03 0.05 0.01 -0.02 12 1 0.13 -0.09 -0.06 -0.48 0.10 0.25 -0.02 0.05 0.02 13 1 0.08 -0.42 -0.04 -0.09 0.15 0.05 -0.15 0.39 0.08 14 1 -0.27 0.03 0.20 0.29 -0.03 -0.17 -0.22 0.02 0.09 15 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 16 1 -0.06 0.45 -0.02 -0.01 -0.20 0.02 0.02 -0.12 -0.02 17 1 0.11 -0.07 -0.09 0.24 -0.10 -0.15 -0.22 0.09 0.10 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 16 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1572.6667 1651.0443 1658.7804 Red. masses -- 8.3349 9.6258 9.8553 Frc consts -- 12.1457 15.4599 15.9771 IR Inten -- 140.2985 98.4414 18.1791 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.04 0.05 -0.04 0.00 0.02 0.35 0.24 -0.17 2 6 0.17 0.03 -0.08 -0.03 0.02 0.01 -0.32 -0.13 0.16 3 6 -0.31 -0.25 0.13 0.44 0.10 -0.19 -0.21 -0.05 0.09 4 6 -0.24 0.39 0.09 -0.37 0.26 0.15 -0.06 0.09 0.02 5 6 0.15 -0.09 -0.07 -0.04 0.08 0.02 -0.25 0.26 0.13 6 6 -0.07 0.07 0.03 0.10 -0.12 -0.05 0.20 -0.37 -0.10 7 1 0.15 -0.18 0.13 -0.15 0.14 0.05 0.10 -0.07 -0.04 8 1 -0.09 -0.02 0.04 0.05 0.10 -0.02 0.19 -0.03 -0.10 9 1 -0.21 0.11 0.09 0.11 -0.02 -0.05 -0.09 -0.16 0.04 10 6 0.20 0.14 -0.14 -0.32 -0.12 0.14 0.18 0.06 -0.08 11 6 0.15 -0.25 -0.11 0.25 -0.26 -0.11 0.08 -0.08 -0.03 12 1 -0.22 0.01 0.10 -0.07 0.08 0.02 -0.01 0.18 0.00 13 1 -0.07 0.08 0.03 0.06 0.09 -0.03 0.17 -0.10 -0.09 14 1 0.07 -0.18 0.02 -0.08 -0.16 0.08 0.00 -0.05 0.02 15 8 0.04 0.05 0.02 0.01 0.00 0.01 0.00 0.00 0.00 16 1 0.22 0.06 0.05 0.19 0.07 -0.08 0.06 0.02 -0.03 17 1 0.14 0.10 0.06 0.00 -0.18 -0.04 0.00 0.09 0.03 18 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 19 16 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1734.2572 2707.7270 2709.9336 Red. masses -- 9.6142 1.0962 1.0939 Frc consts -- 17.0369 4.7354 4.7332 IR Inten -- 48.7031 34.8640 63.5423 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 0.14 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.39 -0.07 0.20 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.10 0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 -0.25 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.28 0.28 0.14 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 -0.01 -0.01 -0.06 0.06 0.07 -0.49 0.40 0.53 8 1 -0.02 -0.27 0.01 0.00 0.00 0.00 -0.01 0.01 0.01 9 1 0.04 -0.18 -0.02 0.00 -0.01 0.00 -0.01 -0.05 0.01 10 6 -0.02 -0.01 0.01 0.00 -0.01 -0.01 0.03 -0.07 -0.04 11 6 0.01 -0.02 -0.01 -0.05 -0.05 0.05 0.01 0.01 -0.01 12 1 -0.11 -0.14 0.05 -0.01 -0.05 0.00 0.00 0.00 0.00 13 1 -0.09 -0.25 0.04 0.01 0.00 -0.01 0.00 0.00 0.00 14 1 -0.01 -0.02 0.00 0.03 0.59 -0.14 0.00 -0.09 0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 -0.01 0.01 0.59 0.08 -0.49 -0.08 -0.01 0.07 17 1 0.00 -0.02 0.00 0.02 0.07 0.00 0.16 0.52 -0.03 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2743.9002 2746.8392 2756.4978 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7558 4.7993 IR Inten -- 62.5541 50.1860 71.7323 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.01 0.04 -0.03 -0.02 0.02 -0.02 -0.01 2 6 -0.01 -0.02 0.00 0.01 0.02 0.00 -0.01 -0.06 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.05 0.00 -0.01 -0.05 0.00 0.00 -0.01 0.00 6 6 0.02 0.01 -0.01 0.01 -0.01 0.00 -0.03 -0.01 0.02 7 1 -0.02 0.01 0.02 0.02 -0.01 -0.02 -0.06 0.06 0.07 8 1 0.35 -0.33 -0.17 -0.45 0.43 0.23 -0.25 0.23 0.12 9 1 0.07 0.34 -0.04 -0.08 -0.35 0.04 0.17 0.75 -0.08 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 1 0.12 0.67 -0.06 0.11 0.62 -0.06 0.02 0.11 -0.01 13 1 -0.32 -0.09 0.16 -0.06 -0.02 0.03 0.40 0.12 -0.20 14 1 0.00 0.01 0.00 0.00 -0.03 0.01 -0.01 -0.08 0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.04 0.01 -0.03 0.04 0.01 -0.04 0.05 0.01 -0.04 17 1 0.01 0.02 0.00 0.00 0.00 0.00 -0.02 -0.10 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2761.2045 2765.5657 2776.0008 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7462 4.8426 4.7895 IR Inten -- 225.1230 209.5309 112.0120 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 -0.02 0.01 0.01 0.01 -0.01 0.00 2 6 0.00 -0.01 0.00 0.01 0.02 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.01 0.00 6 6 0.01 0.00 -0.01 -0.05 -0.01 0.03 0.01 0.00 0.00 7 1 0.03 -0.03 -0.04 0.09 -0.09 -0.10 0.29 -0.28 -0.33 8 1 -0.13 0.13 0.07 0.22 -0.21 -0.11 -0.08 0.08 0.04 9 1 0.04 0.19 -0.02 -0.05 -0.25 0.03 0.04 0.17 -0.02 10 6 0.00 -0.01 0.00 -0.01 -0.01 0.01 -0.04 -0.04 0.03 11 6 0.03 -0.05 -0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 12 1 -0.01 -0.04 0.00 0.05 0.30 -0.03 -0.01 -0.08 0.01 13 1 -0.18 -0.05 0.09 0.65 0.19 -0.33 -0.11 -0.03 0.05 14 1 0.07 0.70 -0.19 0.02 0.21 -0.06 -0.02 -0.17 0.05 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.44 -0.10 0.37 -0.13 -0.03 0.11 0.10 0.02 -0.09 17 1 0.03 0.11 0.00 0.06 0.23 0.00 0.19 0.76 -0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 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 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 16 and mass 31.97207 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.315992612.403933048.91665 X 0.99981 -0.00227 -0.01922 Y 0.00237 0.99999 0.00493 Z 0.01921 -0.00497 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09653 0.03315 0.02841 Rotational constants (GHZ): 2.01127 0.69084 0.59193 1 imaginary frequencies ignored. Zero-point vibrational energy 346300.0 (Joules/Mol) 82.76769 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.15 138.14 155.06 227.78 313.98 (Kelvin) 344.29 419.84 437.33 500.80 603.79 628.12 644.95 704.14 803.15 1018.13 1025.41 1075.36 1170.85 1183.22 1230.81 1285.29 1291.79 1360.33 1374.96 1384.94 1418.19 1497.05 1522.32 1591.82 1678.94 1695.63 1718.54 1829.32 1873.21 1902.90 1956.28 1988.65 2083.53 2262.71 2375.48 2386.61 2495.21 3895.81 3898.99 3947.86 3952.08 3965.98 3972.75 3979.03 3994.04 Zero-point correction= 0.131899 (Hartree/Particle) Thermal correction to Energy= 0.142126 Thermal correction to Enthalpy= 0.143070 Thermal correction to Gibbs Free Energy= 0.095805 Sum of electronic and zero-point Energies= 0.128171 Sum of electronic and thermal Energies= 0.138398 Sum of electronic and thermal Enthalpies= 0.139342 Sum of electronic and thermal Free Energies= 0.092077 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.185 38.223 99.478 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.348 Vibrational 87.408 32.262 27.866 Vibration 1 0.598 1.970 4.265 Vibration 2 0.603 1.952 3.534 Vibration 3 0.606 1.943 3.309 Vibration 4 0.621 1.893 2.570 Vibration 5 0.646 1.813 1.974 Vibration 6 0.657 1.780 1.808 Vibration 7 0.687 1.689 1.463 Vibration 8 0.695 1.666 1.395 Vibration 9 0.726 1.579 1.175 Vibration 10 0.782 1.428 0.893 Vibration 11 0.797 1.391 0.837 Vibration 12 0.807 1.365 0.801 Vibration 13 0.845 1.274 0.685 Vibration 14 0.914 1.122 0.527 Q Log10(Q) Ln(Q) Total Bot 0.857011D-44 -44.067013 -101.468048 Total V=0 0.399991D+17 16.602051 38.227634 Vib (Bot) 0.104607D-57 -57.980440 -133.504896 Vib (Bot) 1 0.312030D+01 0.494197 1.137930 Vib (Bot) 2 0.213918D+01 0.330248 0.760424 Vib (Bot) 3 0.190125D+01 0.279039 0.642510 Vib (Bot) 4 0.127762D+01 0.106400 0.244995 Vib (Bot) 5 0.907069D+00 -0.042360 -0.097537 Vib (Bot) 6 0.819670D+00 -0.086361 -0.198854 Vib (Bot) 7 0.654699D+00 -0.183958 -0.423579 Vib (Bot) 8 0.624266D+00 -0.204631 -0.471179 Vib (Bot) 9 0.530724D+00 -0.275131 -0.633513 Vib (Bot) 10 0.418520D+00 -0.378284 -0.871030 Vib (Bot) 11 0.397061D+00 -0.401143 -0.923665 Vib (Bot) 12 0.383100D+00 -0.416687 -0.959458 Vib (Bot) 13 0.338971D+00 -0.469837 -1.081839 Vib (Bot) 14 0.278911D+00 -0.554534 -1.276861 Vib (V=0) 0.488230D+03 2.688624 6.190786 Vib (V=0) 1 0.366011D+01 0.563494 1.297493 Vib (V=0) 2 0.269684D+01 0.430855 0.992080 Vib (V=0) 3 0.246589D+01 0.391974 0.902554 Vib (V=0) 4 0.187197D+01 0.272299 0.626991 Vib (V=0) 5 0.153575D+01 0.186320 0.429017 Vib (V=0) 6 0.146013D+01 0.164393 0.378529 Vib (V=0) 7 0.132379D+01 0.121819 0.280499 Vib (V=0) 8 0.129982D+01 0.113882 0.262224 Vib (V=0) 9 0.122916D+01 0.089607 0.206327 Vib (V=0) 10 0.115204D+01 0.061468 0.141536 Vib (V=0) 11 0.113848D+01 0.056326 0.129695 Vib (V=0) 12 0.112989D+01 0.053038 0.122123 Vib (V=0) 13 0.110407D+01 0.042997 0.099004 Vib (V=0) 14 0.107253D+01 0.030410 0.070021 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.957000D+06 5.980912 13.771559 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001153 0.000001647 0.000000479 2 6 -0.000001944 0.000000989 -0.000001839 3 6 0.000009547 0.000001213 -0.000005690 4 6 0.000007183 -0.000012588 0.000008055 5 6 -0.000002065 0.000000498 -0.000002971 6 6 0.000000970 -0.000002305 0.000000477 7 1 0.000004253 0.000000852 -0.000006297 8 1 -0.000000054 0.000000019 0.000000018 9 1 0.000000049 0.000000059 0.000000134 10 6 -0.000000569 -0.000003649 -0.000002169 11 6 -0.000002212 0.000000119 0.000001807 12 1 -0.000000052 -0.000000059 -0.000000010 13 1 -0.000000105 -0.000000041 0.000000014 14 1 -0.000000929 0.000003024 -0.000003960 15 8 -0.000004532 0.000013662 0.000001671 16 1 -0.000003247 0.000000448 -0.000000519 17 1 0.000006563 -0.000005678 -0.000007282 18 8 -0.000003214 0.000000490 -0.000000126 19 16 -0.000010794 0.000001300 0.000018208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018208 RMS 0.000004871 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 0.000067018 RMS 0.000015481 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 --- -0.04925 0.00558 0.00718 0.00865 0.01095 Eigenvalues --- 0.01712 0.01973 0.02251 0.02277 0.02339 Eigenvalues --- 0.02620 0.02789 0.03048 0.03307 0.04257 Eigenvalues --- 0.04718 0.06361 0.07157 0.08028 0.08476 Eigenvalues --- 0.10303 0.10760 0.10943 0.11130 0.11242 Eigenvalues --- 0.11375 0.14278 0.14804 0.14990 0.16466 Eigenvalues --- 0.20321 0.24756 0.26094 0.26240 0.26409 Eigenvalues --- 0.26898 0.27405 0.27553 0.27990 0.28044 Eigenvalues --- 0.31112 0.40352 0.41657 0.43514 0.45661 Eigenvalues --- 0.49730 0.64043 0.64507 0.67272 0.71103 Eigenvalues --- 0.96819 Eigenvectors required to have negative eigenvalues: R16 D19 D17 D27 R18 1 -0.74588 -0.32287 -0.27502 0.21018 0.16800 D30 A29 R7 R6 R9 1 0.16625 -0.15400 0.12901 -0.11375 0.11294 Angle between quadratic step and forces= 79.02 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017396 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55918 0.00000 0.00000 -0.00001 -0.00001 2.55917 R2 2.73632 0.00000 0.00000 0.00001 0.00001 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76109 0.00000 0.00000 0.00001 0.00001 2.76110 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75781 -0.00001 0.00000 0.00004 0.00004 2.75785 R7 2.59241 0.00000 0.00000 -0.00001 -0.00001 2.59240 R8 2.75654 0.00000 0.00000 0.00003 0.00003 2.75657 R9 2.58999 -0.00003 0.00000 -0.00006 -0.00006 2.58993 R10 2.55903 0.00000 0.00000 -0.00001 -0.00001 2.55901 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.05048 0.00000 0.00000 0.00001 0.00001 2.05049 R14 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 R15 2.04805 0.00000 0.00000 -0.00001 -0.00001 2.04805 R16 3.92540 -0.00002 0.00000 0.00062 0.00062 3.92602 R17 2.04832 0.00000 0.00000 -0.00002 -0.00002 2.04830 R18 2.74759 0.00000 0.00000 -0.00006 -0.00006 2.74753 R19 2.69827 0.00000 0.00000 0.00000 0.00000 2.69828 A1 2.10879 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.12248 0.00000 0.00000 0.00001 0.00001 2.12249 A5 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A6 2.04208 0.00000 0.00000 -0.00001 -0.00001 2.04207 A7 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 A8 2.10305 0.00001 0.00000 -0.00002 -0.00002 2.10303 A9 2.12250 -0.00001 0.00000 0.00002 0.00002 2.12252 A10 2.06227 0.00001 0.00000 -0.00002 -0.00002 2.06225 A11 2.11013 -0.00003 0.00000 0.00003 0.00003 2.11016 A12 2.10301 0.00003 0.00000 -0.00002 -0.00002 2.10299 A13 2.12386 -0.00001 0.00000 0.00001 0.00001 2.12387 A14 2.04203 0.00000 0.00000 -0.00001 -0.00001 2.04202 A15 2.11724 0.00000 0.00000 0.00000 0.00000 2.11725 A16 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A17 2.05843 0.00000 0.00000 -0.00001 -0.00001 2.05843 A18 2.12716 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.14663 0.00000 0.00000 0.00001 0.00001 2.14664 A20 2.12635 0.00001 0.00000 0.00004 0.00004 2.12638 A21 1.94798 0.00000 0.00000 -0.00001 -0.00001 1.94797 A22 2.13123 0.00001 0.00000 -0.00002 -0.00002 2.13122 A23 1.67323 -0.00007 0.00000 -0.00018 -0.00018 1.67305 A24 2.16435 0.00000 0.00000 0.00003 0.00003 2.16438 A25 1.72889 0.00005 0.00000 0.00013 0.00013 1.72903 A26 1.97820 0.00000 0.00000 0.00002 0.00002 1.97823 A27 1.43305 0.00000 0.00000 -0.00016 -0.00016 1.43289 A28 2.12822 -0.00006 0.00000 0.00002 0.00002 2.12823 A29 2.24693 0.00000 0.00000 0.00003 0.00003 2.24697 D1 -0.02013 0.00000 0.00000 0.00001 0.00001 -0.02013 D2 -3.14135 -0.00001 0.00000 0.00001 0.00001 -3.14134 D3 3.12234 0.00000 0.00000 0.00000 0.00000 3.12234 D4 0.00112 0.00000 0.00000 0.00001 0.00001 0.00113 D5 0.00485 0.00000 0.00000 0.00000 0.00000 0.00484 D6 -3.13480 0.00000 0.00000 0.00000 0.00000 -3.13481 D7 -3.13759 0.00000 0.00000 0.00000 0.00000 -3.13759 D8 0.00595 0.00000 0.00000 0.00000 0.00000 0.00595 D9 0.01004 0.00000 0.00000 0.00000 0.00000 0.01004 D10 3.02982 -0.00001 0.00000 0.00001 0.00001 3.02983 D11 3.13211 0.00000 0.00000 0.00000 0.00000 3.13211 D12 -0.13130 -0.00001 0.00000 0.00001 0.00001 -0.13130 D13 0.01409 0.00001 0.00000 -0.00002 -0.00002 0.01407 D14 3.02257 0.00000 0.00000 -0.00008 -0.00008 3.02249 D15 -3.00425 0.00002 0.00000 -0.00002 -0.00002 -3.00427 D16 0.00424 0.00001 0.00000 -0.00008 -0.00008 0.00415 D17 2.77219 0.00001 0.00000 0.00006 0.00006 2.77225 D18 0.03366 0.00000 0.00000 -0.00007 -0.00007 0.03359 D19 -0.49629 0.00000 0.00000 0.00006 0.00006 -0.49622 D20 3.04836 -0.00001 0.00000 -0.00007 -0.00007 3.04830 D21 -0.02955 -0.00001 0.00000 0.00002 0.00002 -0.02953 D22 3.12320 -0.00001 0.00000 0.00001 0.00001 3.12322 D23 -3.03860 0.00000 0.00000 0.00008 0.00008 -3.03852 D24 0.11415 0.00001 0.00000 0.00008 0.00008 0.11423 D25 -2.90395 0.00003 0.00000 0.00015 0.00015 -2.90380 D26 -1.07907 0.00004 0.00000 0.00019 0.00019 -1.07889 D27 0.39441 0.00000 0.00000 -0.00013 -0.00013 0.39428 D28 0.10143 0.00002 0.00000 0.00008 0.00008 0.10151 D29 1.92631 0.00003 0.00000 0.00012 0.00012 1.92643 D30 -2.88339 -0.00001 0.00000 -0.00020 -0.00020 -2.88359 D31 0.02044 0.00000 0.00000 -0.00001 -0.00001 0.02043 D32 -3.12318 0.00000 0.00000 -0.00001 -0.00001 -3.12319 D33 -3.13280 0.00000 0.00000 -0.00001 -0.00001 -3.13280 D34 0.00678 0.00000 0.00000 -0.00001 -0.00001 0.00677 D35 0.98836 0.00000 0.00000 0.00010 0.00010 0.98845 D36 -3.13267 0.00000 0.00000 0.00006 0.00006 -3.13261 D37 -1.16886 0.00000 0.00000 0.00006 0.00006 -1.16881 D38 1.82051 0.00000 0.00000 -0.00009 -0.00009 1.82042 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000614 0.001800 YES RMS Displacement 0.000174 0.001200 YES Predicted change in Energy=-1.129075D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3718 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3706 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0877 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0851 -DE/DX = 0.0 ! ! R14 R(10,17) 1.0826 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0838 -DE/DX = 0.0 ! ! R16 R(11,15) 2.0772 -DE/DX = 0.0 ! ! R17 R(11,16) 1.0839 -DE/DX = 0.0 ! ! R18 R(15,19) 1.454 -DE/DX = 0.0 ! ! R19 R(18,19) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8245 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5294 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6461 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.609 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3787 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0026 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5121 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4957 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.6104 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1594 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.9013 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4933 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6879 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9997 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3092 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1829 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.9395 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8776 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.9928 -DE/DX = 0.0 ! ! A20 A(3,10,17) 121.8306 -DE/DX = 0.0 ! ! A21 A(7,10,17) 111.6112 -DE/DX = 0.0 ! ! A22 A(4,11,14) 122.1106 -DE/DX = 0.0 ! ! A23 A(4,11,15) 95.8689 -DE/DX = -0.0001 ! ! A24 A(4,11,16) 124.0082 -DE/DX = 0.0 ! ! A25 A(14,11,15) 99.0583 -DE/DX = 0.0 ! ! A26 A(14,11,16) 113.3427 -DE/DX = 0.0 ! ! A27 A(15,11,16) 82.1079 -DE/DX = 0.0 ! ! A28 A(11,15,19) 121.9379 -DE/DX = -0.0001 ! ! A29 A(15,19,18) 128.7398 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.1535 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.9859 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 178.8966 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0643 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2777 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.611 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7706 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.3407 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.5753 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 173.5958 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.4565 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -7.523 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8071 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 173.1806 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -172.1307 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.2428 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 158.8351 -DE/DX = 0.0 ! ! D18 D(2,3,10,17) 1.9284 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -28.4351 -DE/DX = 0.0 ! ! D20 D(4,3,10,17) 174.6583 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.6931 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 178.9464 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -174.099 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 6.5405 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -166.3843 -DE/DX = 0.0 ! ! D26 D(3,4,11,15) -61.8263 -DE/DX = 0.0 ! ! D27 D(3,4,11,16) 22.5982 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 5.8116 -DE/DX = 0.0 ! ! D29 D(5,4,11,15) 110.3695 -DE/DX = 0.0 ! ! D30 D(5,4,11,16) -165.206 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.1709 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -178.9449 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.496 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.3882 -DE/DX = 0.0 ! ! D35 D(4,11,15,19) 56.6287 -DE/DX = 0.0 ! ! D36 D(14,11,15,19) -179.4887 -DE/DX = 0.0 ! ! D37 D(16,11,15,19) -66.971 -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 14:20:20 2018.