Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6564. 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 07-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\3rd Year\Computational_Transition_States\Tutorial\Third section\DA\Wedne sday Fresh Start\DA\cheletropic_product_initial_minimisation_2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=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=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=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; 1/14=-1,18=20,19=15,26=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 -2.51194 -1.42073 0.53361 C -1.06616 -1.42073 0.53361 C -0.36747 -0.23029 0.53361 C -1.09396 0.9722 0.53374 C -2.48393 0.9722 0.53386 C -3.21048 -0.23027 0.53386 C -2.93894 -2.81445 0.53338 C -0.63918 -2.81429 0.53347 H 0.73132 -0.21375 0.53346 H -0.548 1.92744 0.53376 H -3.02993 1.92741 0.53409 H -4.30924 -0.21356 0.53406 H -3.52164 -3.01379 1.40838 H -0.05659 -3.01362 1.40854 H -0.05647 -3.01341 -0.34158 H -3.52159 -3.01351 -0.34172 O -1.78932 -4.38741 -0.54493 O -1.7894 -4.38777 1.61125 S -1.78932 -3.62593 0.53329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4458 estimate D2E/DX2 ! ! R2 R(1,6) 1.3803 estimate D2E/DX2 ! ! R3 R(1,7) 1.4577 estimate D2E/DX2 ! ! R4 R(2,3) 1.3803 estimate D2E/DX2 ! ! R5 R(2,8) 1.4575 estimate D2E/DX2 ! ! R6 R(3,4) 1.4049 estimate D2E/DX2 ! ! R7 R(3,9) 1.0989 estimate D2E/DX2 ! ! R8 R(4,5) 1.39 estimate D2E/DX2 ! ! R9 R(4,10) 1.1003 estimate D2E/DX2 ! ! R10 R(5,6) 1.4049 estimate D2E/DX2 ! ! R11 R(5,11) 1.1002 estimate D2E/DX2 ! ! R12 R(6,12) 1.0989 estimate D2E/DX2 ! ! R13 R(7,13) 1.07 estimate D2E/DX2 ! ! R14 R(7,16) 1.07 estimate D2E/DX2 ! ! R15 R(7,19) 1.4072 estimate D2E/DX2 ! ! R16 R(8,14) 1.07 estimate D2E/DX2 ! ! R17 R(8,15) 1.07 estimate D2E/DX2 ! ! R18 R(8,19) 1.4077 estimate D2E/DX2 ! ! R19 R(17,19) 1.32 estimate D2E/DX2 ! ! R20 R(18,19) 1.32 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.4036 estimate D2E/DX2 ! ! A2 A(2,1,7) 107.0339 estimate D2E/DX2 ! ! A3 A(6,1,7) 132.5625 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.4093 estimate D2E/DX2 ! ! A5 A(1,2,8) 107.0347 estimate D2E/DX2 ! ! A6 A(3,2,8) 132.5559 estimate D2E/DX2 ! ! A7 A(2,3,4) 118.452 estimate D2E/DX2 ! ! A8 A(2,3,9) 121.2714 estimate D2E/DX2 ! ! A9 A(4,3,9) 120.2766 estimate D2E/DX2 ! ! A10 A(3,4,5) 121.1386 estimate D2E/DX2 ! ! A11 A(3,4,10) 119.1113 estimate D2E/DX2 ! ! A12 A(5,4,10) 119.7501 estimate D2E/DX2 ! ! A13 A(4,5,6) 121.1411 estimate D2E/DX2 ! ! A14 A(4,5,11) 119.7526 estimate D2E/DX2 ! ! A15 A(6,5,11) 119.1063 estimate D2E/DX2 ! ! A16 A(1,6,5) 118.4553 estimate D2E/DX2 ! ! A17 A(1,6,12) 121.2745 estimate D2E/DX2 ! ! A18 A(5,6,12) 120.2702 estimate D2E/DX2 ! ! A19 A(1,7,13) 109.7261 estimate D2E/DX2 ! ! A20 A(1,7,16) 109.7261 estimate D2E/DX2 ! ! A21 A(1,7,19) 108.183 estimate D2E/DX2 ! ! A22 A(13,7,16) 109.731 estimate D2E/DX2 ! ! A23 A(13,7,19) 109.7261 estimate D2E/DX2 ! ! A24 A(16,7,19) 109.7261 estimate D2E/DX2 ! ! A25 A(2,8,14) 109.7276 estimate D2E/DX2 ! ! A26 A(2,8,15) 109.7276 estimate D2E/DX2 ! ! A27 A(2,8,19) 108.1756 estimate D2E/DX2 ! ! A28 A(14,8,15) 109.7325 estimate D2E/DX2 ! ! A29 A(14,8,19) 109.7276 estimate D2E/DX2 ! ! A30 A(15,8,19) 109.7276 estimate D2E/DX2 ! ! A31 A(7,19,8) 109.5728 estimate D2E/DX2 ! ! A32 A(7,19,17) 109.4341 estimate D2E/DX2 ! ! A33 A(7,19,18) 109.4341 estimate D2E/DX2 ! ! A34 A(8,19,17) 109.4341 estimate D2E/DX2 ! ! A35 A(8,19,18) 109.4341 estimate D2E/DX2 ! ! A36 A(17,19,18) 109.5183 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0121 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.9938 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.9905 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.0036 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.012 estimate D2E/DX2 ! ! D6 D(2,1,6,12) -179.9879 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.9914 estimate D2E/DX2 ! ! D8 D(7,1,6,12) 0.0086 estimate D2E/DX2 ! ! D9 D(2,1,7,13) 119.6838 estimate D2E/DX2 ! ! D10 D(2,1,7,16) -119.6802 estimate D2E/DX2 ! ! D11 D(2,1,7,19) 0.0018 estimate D2E/DX2 ! ! D12 D(6,1,7,13) -60.313 estimate D2E/DX2 ! ! D13 D(6,1,7,16) 60.3229 estimate D2E/DX2 ! ! D14 D(6,1,7,19) -179.9951 estimate D2E/DX2 ! ! D15 D(1,2,3,4) 0.006 estimate D2E/DX2 ! ! D16 D(1,2,3,9) -179.991 estimate D2E/DX2 ! ! D17 D(8,2,3,4) 179.9984 estimate D2E/DX2 ! ! D18 D(8,2,3,9) 0.0013 estimate D2E/DX2 ! ! D19 D(1,2,8,14) -119.6761 estimate D2E/DX2 ! ! D20 D(1,2,8,15) 119.6843 estimate D2E/DX2 ! ! D21 D(1,2,8,19) 0.0041 estimate D2E/DX2 ! ! D22 D(3,2,8,14) 60.3308 estimate D2E/DX2 ! ! D23 D(3,2,8,15) -60.3088 estimate D2E/DX2 ! ! D24 D(3,2,8,19) -179.989 estimate D2E/DX2 ! ! D25 D(2,3,4,5) -0.0004 estimate D2E/DX2 ! ! D26 D(2,3,4,10) 179.9989 estimate D2E/DX2 ! ! D27 D(9,3,4,5) 179.9967 estimate D2E/DX2 ! ! D28 D(9,3,4,10) -0.004 estimate D2E/DX2 ! ! D29 D(3,4,5,6) 0.0006 estimate D2E/DX2 ! ! D30 D(3,4,5,11) 179.9918 estimate D2E/DX2 ! ! D31 D(10,4,5,6) -179.9987 estimate D2E/DX2 ! ! D32 D(10,4,5,11) -0.0076 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -0.0065 estimate D2E/DX2 ! ! D34 D(4,5,6,12) 179.9934 estimate D2E/DX2 ! ! D35 D(11,5,6,1) -179.9977 estimate D2E/DX2 ! ! D36 D(11,5,6,12) 0.0022 estimate D2E/DX2 ! ! D37 D(1,7,19,8) 0.0008 estimate D2E/DX2 ! ! D38 D(1,7,19,17) -119.9932 estimate D2E/DX2 ! ! D39 D(1,7,19,18) 119.9947 estimate D2E/DX2 ! ! D40 D(13,7,19,8) -119.6813 estimate D2E/DX2 ! ! D41 D(13,7,19,17) 120.3248 estimate D2E/DX2 ! ! D42 D(13,7,19,18) 0.3127 estimate D2E/DX2 ! ! D43 D(16,7,19,8) 119.6828 estimate D2E/DX2 ! ! D44 D(16,7,19,17) -0.3111 estimate D2E/DX2 ! ! D45 D(16,7,19,18) -120.3232 estimate D2E/DX2 ! ! D46 D(2,8,19,7) -0.003 estimate D2E/DX2 ! ! D47 D(2,8,19,17) 119.9909 estimate D2E/DX2 ! ! D48 D(2,8,19,18) -119.997 estimate D2E/DX2 ! ! D49 D(14,8,19,7) 119.6771 estimate D2E/DX2 ! ! D50 D(14,8,19,17) -120.3289 estimate D2E/DX2 ! ! D51 D(14,8,19,18) -0.3168 estimate D2E/DX2 ! ! D52 D(15,8,19,7) -119.6832 estimate D2E/DX2 ! ! D53 D(15,8,19,17) 0.3107 estimate D2E/DX2 ! ! D54 D(15,8,19,18) 120.3228 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.511936 -1.420727 0.533609 2 6 0 -1.066157 -1.420727 0.533609 3 6 0 -0.367469 -0.230287 0.533609 4 6 0 -1.093964 0.972201 0.533739 5 6 0 -2.483927 0.972200 0.533856 6 6 0 -3.210477 -0.230265 0.533861 7 6 0 -2.938940 -2.814446 0.533379 8 6 0 -0.639180 -2.814286 0.533466 9 1 0 0.731318 -0.213754 0.533462 10 1 0 -0.547997 1.927443 0.533759 11 1 0 -3.029932 1.927409 0.534094 12 1 0 -4.309239 -0.213563 0.534063 13 1 0 -3.521638 -3.013787 1.408380 14 1 0 -0.056590 -3.013625 1.408539 15 1 0 -0.056470 -3.013408 -0.341576 16 1 0 -3.521585 -3.013514 -0.341719 17 8 0 -1.789319 -4.387406 -0.544928 18 8 0 -1.789400 -4.387766 1.611248 19 16 0 -1.789315 -3.625926 0.533287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445779 0.000000 3 C 2.452730 1.380331 0.000000 4 C 2.781501 2.393090 1.404910 0.000000 5 C 2.393091 2.781397 2.434208 1.389963 0.000000 6 C 1.380275 2.452613 2.843008 2.434246 1.404919 7 C 1.457664 2.334474 3.645592 4.212200 3.813886 8 C 2.334357 1.457503 2.598245 3.813701 4.211955 9 H 3.460561 2.165110 1.098911 2.176728 3.426994 10 H 3.881662 3.388028 2.165269 1.100258 2.158776 11 H 3.387969 3.881550 3.427005 2.158795 1.100248 12 H 2.165073 3.460466 3.941806 3.426956 2.176648 13 H 2.079077 3.054906 4.296728 4.748336 4.210668 14 H 3.054759 2.078954 2.934129 4.210490 4.748035 15 H 3.054815 2.078954 2.934013 4.210422 4.748052 16 H 2.079077 3.054881 4.296627 4.748231 4.210615 17 O 3.238302 3.238424 4.523996 5.511119 5.511046 18 O 3.238315 3.238473 4.524138 5.511252 5.511114 19 S 2.320578 2.320746 3.681306 4.650407 4.650296 6 7 8 9 10 6 C 0.000000 7 C 2.598408 0.000000 8 C 3.645371 2.299760 0.000000 9 H 3.941830 4.498266 2.939563 0.000000 10 H 3.427025 5.310567 4.742606 2.494268 0.000000 11 H 2.165214 4.742728 5.310308 4.328000 2.481935 12 H 1.098889 2.939781 4.498121 5.040557 4.327915 13 H 2.934212 1.070000 3.018913 5.166555 5.832945 14 H 4.296412 3.018861 1.070000 3.037406 5.041911 15 H 4.296514 3.018902 1.070000 3.037164 5.041807 16 H 2.934264 1.070000 3.018924 5.166409 5.832816 17 O 4.523859 2.226787 2.227209 4.993586 6.525470 18 O 4.523830 2.226787 2.227209 4.993798 6.525636 19 S 3.681062 1.407174 1.407683 4.242229 5.690411 11 12 13 14 15 11 H 0.000000 12 H 2.494070 0.000000 13 H 5.041980 3.037433 0.000000 14 H 5.832601 5.166244 3.465048 0.000000 15 H 5.832662 5.166422 3.881976 1.750116 0.000000 16 H 5.041973 3.037617 1.750099 3.881958 3.465115 17 O 6.525358 4.993514 2.950114 2.950535 2.220807 18 O 6.525382 4.993384 2.220275 2.220808 2.950496 19 S 5.690225 4.241962 2.035054 2.035514 2.035514 16 17 18 19 16 H 0.000000 17 O 2.220275 0.000000 18 O 2.950104 2.156176 0.000000 19 S 2.035054 1.320000 1.320000 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.610573 -0.722872 -0.000121 2 6 0 0.610723 0.722907 -0.000121 3 6 0 1.801236 1.421471 -0.000121 4 6 0 3.003648 0.694852 -0.000251 5 6 0 3.003503 -0.695111 -0.000368 6 6 0 1.800963 -1.421537 -0.000373 7 6 0 -0.783190 -1.149731 0.000109 8 6 0 -0.782791 1.150029 0.000022 9 1 0 1.817883 2.520257 0.000026 10 1 0 3.958947 1.240719 -0.000271 11 1 0 3.958655 -1.241216 -0.000606 12 1 0 1.817550 -2.520300 -0.000575 13 1 0 -0.982591 -1.732408 -0.874892 14 1 0 -0.982069 1.732640 -0.875051 15 1 0 -0.981853 1.732759 0.875064 16 1 0 -0.982319 -1.732356 0.875207 17 8 0 -2.356031 0.000054 1.078416 18 8 0 -2.356391 -0.000028 -1.077760 19 16 0 -1.594551 -0.000022 0.000201 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9273772 0.7668923 0.6728524 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.153815888204 -1.366029927699 -0.000229197367 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.154099553580 1.366096416252 -0.000229197367 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 3.403842203382 2.686191814230 -0.000229197367 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 5.676072649119 1.313079303632 -0.000474861764 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 5.675798045253 -1.313570086858 -0.000695959722 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 3.403325972233 -2.686314674732 -0.000705408352 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 25 - 28 -1.480015093029 -2.172677089920 0.000205439644 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 29 - 32 -1.479261518312 2.173239426629 0.000041033470 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 33 - 33 3.435300630065 4.762595067598 0.000048592375 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 34 - 34 7.481325530080 2.344619984848 -0.000512656287 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 35 - 35 7.480774317675 -2.345557412826 -0.001145714541 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 36 - 36 3.434672598143 -4.762677205736 -0.001087133031 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -1.856828785598 -3.273776590576 -1.653307024227 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -1.855842099931 3.274214551556 -1.653607358401 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 39 - 39 -1.855433366470 3.274440803825 1.653631807592 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 -1.856313371400 -3.273677490159 1.653901244744 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 O17 Shell 17 SP 6 bf 41 - 44 -4.452252985250 0.000101440712 2.037911018222 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 O18 Shell 18 SP 6 bf 45 - 48 -4.452933245960 -0.000052576929 -2.036671815278 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 -3.013264487841 -0.000041481750 0.000379294448 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 355.6870632790 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) = 0.217251804478 A.U. after 18 cycles NFock= 17 Conv=0.32D-08 -V/T= 1.0062 ********************************************************************** 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 -- -1.36421 -1.15268 -1.07636 -1.06728 -1.05564 Alpha occ. eigenvalues -- -0.96754 -0.91553 -0.80011 -0.79316 -0.70877 Alpha occ. eigenvalues -- -0.66069 -0.64336 -0.62851 -0.59348 -0.58850 Alpha occ. eigenvalues -- -0.57130 -0.54681 -0.53322 -0.52315 -0.50537 Alpha occ. eigenvalues -- -0.49143 -0.46630 -0.46095 -0.43019 -0.41150 Alpha occ. eigenvalues -- -0.41045 -0.39437 -0.38620 -0.37046 Alpha virt. eigenvalues -- -0.02173 -0.01837 0.06438 0.08010 0.09258 Alpha virt. eigenvalues -- 0.12656 0.14096 0.14401 0.15017 0.15058 Alpha virt. eigenvalues -- 0.15351 0.16085 0.16352 0.17411 0.18138 Alpha virt. eigenvalues -- 0.18479 0.19543 0.19827 0.20013 0.20187 Alpha virt. eigenvalues -- 0.22996 0.23867 0.24240 0.52719 0.52896 Alpha virt. eigenvalues -- 0.53218 0.55031 0.56481 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.36421 -1.15268 -1.07636 -1.06728 -1.05564 1 1 C 1S 0.17466 0.39967 -0.04727 -0.00002 -0.24206 2 1PX -0.10756 0.03994 0.20566 0.00001 0.05837 3 1PY 0.04763 0.07951 -0.02421 0.00001 0.15671 4 1PZ 0.00002 -0.00001 -0.00003 0.02886 -0.00001 5 2 C 1S 0.17460 0.39971 -0.04723 0.00002 0.24224 6 1PX -0.10752 0.03988 0.20563 0.00000 -0.05852 7 1PY -0.04764 -0.07949 0.02420 0.00001 0.15665 8 1PZ 0.00001 0.00000 -0.00002 0.02885 0.00001 9 3 C 1S 0.02147 0.27217 0.25046 0.00001 0.19572 10 1PX -0.02769 -0.04229 0.10259 -0.00001 -0.06890 11 1PY -0.01426 -0.11295 -0.09000 0.00000 -0.00628 12 1PZ 0.00000 0.00000 -0.00001 0.00598 0.00000 13 4 C 1S 0.00149 0.22503 0.39290 0.00000 0.05628 14 1PX -0.00686 -0.09296 -0.07336 0.00000 -0.03669 15 1PY -0.00223 -0.04380 -0.07824 0.00000 0.04282 16 1PZ 0.00000 0.00000 0.00000 0.00126 0.00001 17 5 C 1S 0.00149 0.22504 0.39291 -0.00001 -0.05654 18 1PX -0.00687 -0.09296 -0.07334 0.00000 0.03672 19 1PY 0.00223 0.04381 0.07825 0.00000 0.04277 20 1PZ 0.00000 0.00001 0.00001 0.00126 0.00000 21 6 C 1S 0.02149 0.27219 0.25047 -0.00002 -0.19586 22 1PX -0.02770 -0.04227 0.10263 0.00001 0.06880 23 1PY 0.01427 0.11296 0.08997 0.00000 -0.00632 24 1PZ 0.00000 0.00002 0.00000 0.00598 -0.00001 25 7 C 1S 0.34197 0.13713 -0.19294 -0.00003 -0.45470 26 1PX -0.05854 0.15045 -0.07632 0.00002 -0.00497 27 1PY 0.15831 0.03154 -0.04165 0.00001 0.03613 28 1PZ 0.00000 -0.00002 0.00001 0.11801 -0.00001 29 8 C 1S 0.34162 0.13731 -0.19282 0.00002 0.45484 30 1PX -0.05846 0.15039 -0.07627 0.00002 0.00503 31 1PY -0.15825 -0.03159 0.04168 0.00001 0.03598 32 1PZ 0.00002 -0.00002 0.00001 0.11789 0.00000 33 9 H 1S 0.00623 0.07378 0.07143 0.00001 0.08558 34 10 H 1S -0.00132 0.05744 0.12934 0.00000 0.02095 35 11 H 1S -0.00132 0.05745 0.12934 0.00000 -0.02104 36 12 H 1S 0.00623 0.07379 0.07144 -0.00001 -0.08563 37 13 H 1S 0.11694 0.03888 -0.06011 -0.05134 -0.20729 38 14 H 1S 0.11681 0.03897 -0.06007 -0.05126 0.20733 39 15 H 1S 0.11680 0.03897 -0.06007 0.05128 0.20733 40 16 H 1S 0.11694 0.03888 -0.06011 0.05131 -0.20730 41 17 O 1S 0.22675 -0.24936 0.27071 0.55745 0.00012 42 1PX 0.13455 -0.04418 0.02375 0.17054 0.00002 43 1PY -0.00005 0.00002 0.00001 -0.00002 0.09726 44 1PZ -0.16452 0.13180 -0.12401 -0.12773 -0.00007 45 18 O 1S 0.22674 -0.24937 0.27071 -0.55744 0.00019 46 1PX 0.13460 -0.04423 0.02379 -0.17058 0.00005 47 1PY -0.00004 0.00001 0.00002 0.00002 0.09726 48 1PZ 0.16447 -0.13179 0.12400 -0.12767 0.00008 49 19 S 1S 0.60691 -0.17078 0.09279 0.00000 0.00012 50 1PX 0.03734 0.24975 -0.27830 0.00008 -0.00007 51 1PY -0.00016 0.00005 0.00007 0.00004 0.32075 52 1PZ -0.00001 -0.00004 0.00005 0.48332 -0.00004 53 1D 0 0.00876 -0.04312 0.05136 0.00003 0.00003 54 1D+1 0.00000 -0.00001 0.00001 -0.11841 0.00001 55 1D-1 0.00000 0.00000 0.00000 -0.00001 -0.00001 56 1D+2 0.00842 -0.01242 0.02316 -0.00002 0.00003 57 1D-2 -0.00003 0.00001 0.00001 0.00000 0.04818 6 7 8 9 10 O O O O O Eigenvalues -- -0.96754 -0.91553 -0.80011 -0.79316 -0.70877 1 1 C 1S 0.13784 -0.27871 -0.19598 0.28045 -0.09835 2 1PX 0.17074 -0.16185 0.07023 0.03679 0.11751 3 1PY -0.09827 -0.04296 -0.31081 -0.17603 0.14055 4 1PZ -0.00004 0.00003 -0.00002 -0.00002 -0.00002 5 2 C 1S -0.13756 -0.27868 -0.19453 -0.28148 -0.09834 6 1PX -0.17072 -0.16200 0.07038 -0.03656 0.11755 7 1PY -0.09833 0.04299 0.31169 -0.17444 -0.14055 8 1PZ 0.00000 0.00001 0.00000 -0.00001 0.00000 9 3 C 1S -0.44555 -0.16063 0.30496 -0.02085 0.08820 10 1PX -0.04215 0.20390 0.02661 0.33879 0.10955 11 1PY 0.01901 0.01628 0.18443 0.00875 -0.03576 12 1PZ 0.00000 -0.00001 0.00002 -0.00002 0.00000 13 4 C 1S -0.24835 0.36243 -0.08614 0.29697 -0.06251 14 1PX 0.09911 0.14160 -0.11548 0.02866 -0.17648 15 1PY -0.17889 -0.13480 0.19303 0.20384 0.09659 16 1PZ -0.00002 -0.00002 0.00002 0.00002 0.00002 17 5 C 1S 0.24795 0.36270 -0.08467 -0.29732 -0.06246 18 1PX -0.09920 0.14155 -0.11539 -0.02914 -0.17648 19 1PY -0.17900 0.13458 -0.19402 0.20288 -0.09659 20 1PZ -0.00002 -0.00001 -0.00001 0.00004 0.00000 21 6 C 1S 0.44559 -0.16031 0.30489 0.02235 0.08815 22 1PX 0.04196 0.20404 0.02828 -0.33861 0.10961 23 1PY 0.01898 -0.01631 -0.18450 0.00781 0.03576 24 1PZ 0.00000 -0.00002 -0.00002 0.00004 -0.00001 25 7 C 1S -0.19979 0.16016 0.16104 -0.06734 -0.14095 26 1PX 0.09512 -0.09849 -0.11541 0.24636 -0.20951 27 1PY 0.00226 0.02487 -0.16063 -0.00948 0.34627 28 1PZ -0.00002 0.00002 0.00001 -0.00005 0.00003 29 8 C 1S 0.19970 0.16049 0.16086 0.06818 -0.14096 30 1PX -0.09504 -0.09858 -0.11414 -0.24694 -0.20958 31 1PY 0.00219 -0.02479 0.16074 -0.00875 -0.34600 32 1PZ 0.00001 0.00001 0.00002 0.00002 0.00004 33 9 H 1S -0.18946 -0.05965 0.24350 -0.00020 0.01765 34 10 H 1S -0.11222 0.19225 -0.03966 0.20588 -0.09444 35 11 H 1S 0.11206 0.19238 -0.03864 -0.20602 -0.09439 36 12 H 1S 0.18949 -0.05950 0.24354 0.00143 0.01762 37 13 H 1S -0.09363 0.06538 0.13270 -0.05102 -0.16095 38 14 H 1S 0.09358 0.06556 0.13252 0.05168 -0.16086 39 15 H 1S 0.09358 0.06556 0.13254 0.05167 -0.16086 40 16 H 1S -0.09364 0.06538 0.13269 -0.05102 -0.16094 41 17 O 1S 0.00017 -0.21449 -0.10453 -0.00024 -0.28204 42 1PX 0.00001 0.02181 0.01417 0.00006 0.12209 43 1PY 0.06844 0.00004 -0.00026 0.10430 0.00004 44 1PZ -0.00006 0.05708 0.01145 0.00001 -0.07061 45 18 O 1S 0.00015 -0.21450 -0.10454 -0.00025 -0.28204 46 1PX 0.00001 0.02179 0.01416 0.00006 0.12211 47 1PY 0.06844 0.00004 -0.00027 0.10430 0.00005 48 1PZ 0.00005 -0.05709 -0.01146 -0.00002 0.07057 49 19 S 1S 0.00004 0.05060 0.02464 0.00012 0.24397 50 1PX -0.00010 0.19635 0.03729 0.00014 0.18404 51 1PY 0.19073 0.00011 -0.00049 0.19566 0.00005 52 1PZ 0.00000 -0.00003 -0.00001 -0.00001 -0.00003 53 1D 0 0.00003 -0.04144 -0.01801 -0.00004 -0.02787 54 1D+1 0.00000 -0.00001 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00003 -0.03765 -0.04246 -0.00009 -0.02021 57 1D-2 0.02500 0.00001 -0.00001 0.00920 -0.00002 11 12 13 14 15 O O O O O Eigenvalues -- -0.66069 -0.64336 -0.62851 -0.59348 -0.58850 1 1 C 1S -0.04477 0.00005 -0.13688 0.00004 -0.07583 2 1PX 0.21220 -0.00004 0.23986 0.00011 -0.20369 3 1PY -0.01124 -0.00003 0.04908 -0.00011 0.16250 4 1PZ -0.00001 0.24902 0.00001 -0.12440 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53 1D 0 0.00000 0.00000 0.11692 54 1D+1 0.00000 0.00000 0.00000 0.10144 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.05640 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1D+2 0.02939 57 1D-2 0.00000 0.08646 Gross orbital populations: 1 1 1 C 1S 1.07519 2 1PX 0.89302 3 1PY 0.95338 4 1PZ 1.01593 5 2 C 1S 1.07519 6 1PX 0.89313 7 1PY 0.95333 8 1PZ 1.01576 9 3 C 1S 1.10588 10 1PX 0.97069 11 1PY 1.07830 12 1PZ 1.01301 13 4 C 1S 1.10664 14 1PX 1.04045 15 1PY 0.99468 16 1PZ 0.99153 17 5 C 1S 1.10664 18 1PX 1.04043 19 1PY 0.99471 20 1PZ 0.99161 21 6 C 1S 1.10586 22 1PX 0.97069 23 1PY 1.07830 24 1PZ 1.01296 25 7 C 1S 1.11591 26 1PX 1.19936 27 1PY 1.38724 28 1PZ 1.29877 29 8 C 1S 1.11593 30 1PX 1.19933 31 1PY 1.38718 32 1PZ 1.29870 33 9 H 1S 0.83368 34 10 H 1S 0.84324 35 11 H 1S 0.84323 36 12 H 1S 0.83369 37 13 H 1S 0.71450 38 14 H 1S 0.71460 39 15 H 1S 0.71460 40 16 H 1S 0.71450 41 17 O 1S 1.79511 42 1PX 1.75199 43 1PY 1.85820 44 1PZ 1.66405 45 18 O 1S 1.79511 46 1PX 1.75191 47 1PY 1.85820 48 1PZ 1.66414 49 19 S 1S 0.97590 50 1PX 0.60515 51 1PY 0.61258 52 1PZ 0.58527 53 1D 0 0.11692 54 1D+1 0.10144 55 1D-1 0.05640 56 1D+2 0.02939 57 1D-2 0.08646 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.937517 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.937411 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.167880 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.133302 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.133392 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.167815 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 C 5.001284 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 5.001143 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.833680 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.843237 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.843234 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.833695 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.714501 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.714599 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.714599 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.714498 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 7.069354 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 7.069355 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 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 O 0.000000 19 S 3.169504 Mulliken charges: 1 1 C 0.062483 2 C 0.062589 3 C -0.167880 4 C -0.133302 5 C -0.133392 6 C -0.167815 7 C -1.001284 8 C -1.001143 9 H 0.166320 10 H 0.156763 11 H 0.156766 12 H 0.166305 13 H 0.285499 14 H 0.285401 15 H 0.285401 16 H 0.285502 17 O -1.069354 18 O -1.069355 19 S 2.830496 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.062483 2 C 0.062589 3 C -0.001560 4 C 0.023461 5 C 0.023374 6 C -0.001510 7 C -0.430283 8 C -0.430341 17 O -1.069354 18 O -1.069355 19 S 2.830496 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 7.8537 Y= -0.0018 Z= -0.0013 Tot= 7.8537 N-N= 3.556870632790D+02 E-N=-6.365792663804D+02 KE=-3.532526437539D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.364206 -1.230846 2 O -1.152682 -1.087941 3 O -1.076355 -1.014166 4 O -1.067279 -0.917462 5 O -1.055644 -1.046276 6 O -0.967545 -0.947130 7 O -0.915532 -0.876578 8 O -0.800109 -0.772343 9 O -0.793162 -0.740636 10 O -0.708769 -0.648975 11 O -0.660687 -0.625116 12 O -0.643363 -0.602023 13 O -0.628509 -0.583384 14 O -0.593484 -0.560502 15 O -0.588502 -0.512209 16 O -0.571298 -0.539917 17 O -0.546813 -0.487975 18 O -0.533224 -0.463868 19 O -0.523146 -0.413930 20 O -0.505373 -0.468258 21 O -0.491435 -0.453234 22 O -0.466301 -0.433723 23 O -0.460955 -0.348362 24 O -0.430194 -0.301568 25 O -0.411501 -0.282629 26 O -0.410449 -0.288853 27 O -0.394368 -0.260697 28 O -0.386197 -0.381719 29 O -0.370463 -0.372312 30 V -0.021735 -0.288952 31 V -0.018375 -0.285507 32 V 0.064381 -0.243543 33 V 0.080103 -0.218792 34 V 0.092585 -0.219705 35 V 0.126558 -0.229148 36 V 0.140959 -0.191863 37 V 0.144006 -0.167789 38 V 0.150169 -0.189644 39 V 0.150582 -0.172909 40 V 0.153508 -0.274592 41 V 0.160846 -0.198419 42 V 0.163517 -0.275289 43 V 0.174110 -0.250411 44 V 0.181385 -0.216895 45 V 0.184787 -0.256027 46 V 0.195431 -0.239814 47 V 0.198273 -0.232166 48 V 0.200133 -0.199090 49 V 0.201873 -0.250783 50 V 0.229959 -0.044556 51 V 0.238673 -0.043216 52 V 0.242397 -0.104491 53 V 0.527187 -0.117571 54 V 0.528955 -0.101681 55 V 0.532178 -0.106493 56 V 0.550311 -0.081254 57 V 0.564809 -0.031062 Total kinetic energy from orbitals=-3.532526437539D+01 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 0.014810688 0.062274728 0.000017535 2 6 -0.014801916 0.062350166 -0.000003474 3 6 0.008994417 -0.003166579 -0.000002678 4 6 0.001011198 0.008266086 -0.000001457 5 6 -0.001013400 0.008263184 0.000016688 6 6 -0.009026732 -0.003131853 -0.000005081 7 6 -0.280317472 0.209363199 0.000029029 8 6 0.279774845 0.208749028 0.000044246 9 1 -0.004832880 -0.000326813 0.000004355 10 1 -0.002129588 -0.004095443 -0.000000827 11 1 0.002132457 -0.004087809 -0.000005998 12 1 0.004816512 -0.000332017 -0.000004756 13 1 -0.044043466 -0.001154771 0.030131350 14 1 0.043994663 -0.001176465 0.030104467 15 1 0.043998687 -0.001170012 -0.030098562 16 1 -0.044041339 -0.001144287 -0.030134755 17 8 0.000038536 -0.134973190 -0.216776159 18 8 0.000022230 -0.135045483 0.216731284 19 16 0.000612560 -0.269461668 -0.000045208 ------------------------------------------------------------------- Cartesian Forces: Max 0.280317472 RMS 0.090543113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.400120953 RMS 0.068345904 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01647 0.01663 0.02085 0.02120 0.02133 Eigenvalues --- 0.02180 0.02188 0.02226 0.02240 0.04606 Eigenvalues --- 0.05791 0.06637 0.07981 0.08068 0.08555 Eigenvalues --- 0.10007 0.10073 0.10079 0.11492 0.11777 Eigenvalues --- 0.14728 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17484 0.22000 0.22588 0.23537 0.24021 Eigenvalues --- 0.24643 0.33654 0.33655 0.33803 0.33805 Eigenvalues --- 0.34794 0.35217 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37284 0.42018 0.43681 0.46219 Eigenvalues --- 0.47671 0.48700 1.06716 1.12443 1.88566 Eigenvalues --- 1.88566 RFO step: Lambda=-3.46002706D-01 EMin= 1.64656273D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.604 Iteration 1 RMS(Cart)= 0.04701234 RMS(Int)= 0.00052586 Iteration 2 RMS(Cart)= 0.00071709 RMS(Int)= 0.00027563 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00027563 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73213 0.06386 0.00000 0.01726 0.01632 2.74845 R2 2.60834 0.00539 0.00000 0.00225 0.00220 2.61054 R3 2.75459 0.08045 0.00000 0.05820 0.05793 2.81252 R4 2.60845 0.00535 0.00000 0.00222 0.00217 2.61061 R5 2.75428 0.08060 0.00000 0.05824 0.05798 2.81226 R6 2.65490 0.00087 0.00000 0.00242 0.00248 2.65737 R7 2.07664 -0.00484 0.00000 -0.00427 -0.00427 2.07237 R8 2.62665 -0.00636 0.00000 -0.00138 -0.00127 2.62538 R9 2.07919 -0.00461 0.00000 -0.00408 -0.00408 2.07510 R10 2.65491 0.00086 0.00000 0.00242 0.00248 2.65739 R11 2.07917 -0.00461 0.00000 -0.00408 -0.00408 2.07509 R12 2.07660 -0.00482 0.00000 -0.00426 -0.00426 2.07234 R13 2.02201 0.04884 0.00000 0.04107 0.04107 2.06307 R14 2.02201 0.04884 0.00000 0.04107 0.04107 2.06307 R15 2.65917 0.40012 0.00000 0.17088 0.17155 2.83072 R16 2.02201 0.04879 0.00000 0.04103 0.04103 2.06303 R17 2.02201 0.04879 0.00000 0.04103 0.04103 2.06303 R18 2.66013 0.39927 0.00000 0.17086 0.17153 2.83166 R19 2.49444 0.25493 0.00000 0.06899 0.06899 2.56343 R20 2.49444 0.25493 0.00000 0.06899 0.06899 2.56343 A1 2.10144 -0.01506 0.00000 -0.00459 -0.00435 2.09708 A2 1.86809 0.07106 0.00000 0.02706 0.02607 1.89416 A3 2.31365 -0.05600 0.00000 -0.02247 -0.02171 2.29194 A4 2.10154 -0.01512 0.00000 -0.00461 -0.00438 2.09716 A5 1.86811 0.07113 0.00000 0.02706 0.02607 1.89418 A6 2.31354 -0.05601 0.00000 -0.02245 -0.02169 2.29185 A7 2.06738 0.01359 0.00000 0.00511 0.00492 2.07229 A8 2.11658 -0.00706 0.00000 -0.00287 -0.00277 2.11381 A9 2.09922 -0.00653 0.00000 -0.00224 -0.00214 2.09708 A10 2.11427 0.00152 0.00000 -0.00050 -0.00053 2.11373 A11 2.07888 -0.00095 0.00000 0.00002 0.00004 2.07892 A12 2.09003 -0.00057 0.00000 0.00048 0.00049 2.09053 A13 2.11431 0.00151 0.00000 -0.00051 -0.00055 2.11377 A14 2.09008 -0.00057 0.00000 0.00048 0.00049 2.09057 A15 2.07880 -0.00094 0.00000 0.00004 0.00005 2.07885 A16 2.06743 0.01356 0.00000 0.00510 0.00490 2.07234 A17 2.11664 -0.00705 0.00000 -0.00287 -0.00277 2.11387 A18 2.09911 -0.00651 0.00000 -0.00223 -0.00213 2.09698 A19 1.91508 -0.00072 0.00000 -0.00781 -0.00797 1.90711 A20 1.91508 -0.00072 0.00000 -0.00781 -0.00797 1.90711 A21 1.88815 -0.01652 0.00000 0.00076 0.00111 1.88926 A22 1.91517 -0.01400 0.00000 -0.01667 -0.01684 1.89833 A23 1.91508 0.01604 0.00000 0.01593 0.01583 1.93091 A24 1.91508 0.01603 0.00000 0.01593 0.01582 1.93091 A25 1.91511 -0.00073 0.00000 -0.00778 -0.00794 1.90717 A26 1.91511 -0.00073 0.00000 -0.00777 -0.00794 1.90717 A27 1.88802 -0.01641 0.00000 0.00074 0.00109 1.88911 A28 1.91519 -0.01397 0.00000 -0.01666 -0.01682 1.89837 A29 1.91511 0.01598 0.00000 0.01590 0.01579 1.93090 A30 1.91511 0.01598 0.00000 0.01590 0.01580 1.93090 A31 1.91241 -0.10927 0.00000 -0.05562 -0.05433 1.85807 A32 1.90998 0.02917 0.00000 0.01227 0.01179 1.92178 A33 1.90998 0.02918 0.00000 0.01227 0.01180 1.92178 A34 1.90998 0.02912 0.00000 0.01220 0.01173 1.92172 A35 1.90998 0.02912 0.00000 0.01220 0.01174 1.92172 A36 1.91145 -0.00736 0.00000 0.00668 0.00658 1.91804 D1 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D2 3.14148 0.00000 0.00000 0.00000 0.00000 3.14149 D3 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D4 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D5 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D6 -3.14138 0.00000 0.00000 -0.00001 -0.00001 -3.14139 D7 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D8 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D9 2.08888 0.00909 0.00000 0.01520 0.01517 2.10405 D10 -2.08881 -0.00910 0.00000 -0.01520 -0.01517 -2.10398 D11 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D12 -1.05266 0.00909 0.00000 0.01520 0.01517 -1.03749 D13 1.05283 -0.00910 0.00000 -0.01521 -0.01517 1.03766 D14 -3.14151 -0.00001 0.00000 0.00000 0.00000 -3.14151 D15 0.00011 0.00000 0.00000 0.00000 0.00000 0.00010 D16 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D17 3.14156 0.00001 0.00000 0.00001 0.00001 3.14157 D18 0.00002 0.00001 0.00000 0.00000 0.00000 0.00002 D19 -2.08874 -0.00909 0.00000 -0.01518 -0.01514 -2.10388 D20 2.08888 0.00909 0.00000 0.01518 0.01514 2.10403 D21 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D22 1.05297 -0.00909 0.00000 -0.01518 -0.01515 1.03783 D23 -1.05259 0.00908 0.00000 0.01517 0.01514 -1.03745 D24 -3.14140 -0.00001 0.00000 0.00000 0.00000 -3.14141 D25 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D26 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D27 3.14153 0.00001 0.00000 0.00000 0.00000 3.14154 D28 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D29 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D30 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D31 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D32 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D33 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D34 3.14148 0.00000 0.00000 0.00001 0.00001 3.14148 D35 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14156 D36 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D37 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D38 -2.09428 0.01333 0.00000 0.01159 0.01151 -2.08276 D39 2.09430 -0.01333 0.00000 -0.01158 -0.01151 2.08279 D40 -2.08883 0.00144 0.00000 -0.00027 -0.00028 -2.08912 D41 2.10006 0.01478 0.00000 0.01131 0.01123 2.11129 D42 0.00546 -0.01189 0.00000 -0.01186 -0.01180 -0.00634 D43 2.08886 -0.00145 0.00000 0.00027 0.00028 2.08914 D44 -0.00543 0.01189 0.00000 0.01186 0.01180 0.00637 D45 -2.10004 -0.01478 0.00000 -0.01131 -0.01123 -2.11127 D46 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D47 2.09424 -0.01330 0.00000 -0.01155 -0.01147 2.08276 D48 -2.09434 0.01330 0.00000 0.01155 0.01147 -2.08287 D49 2.08876 -0.00143 0.00000 0.00028 0.00029 2.08905 D50 -2.10014 -0.01473 0.00000 -0.01127 -0.01118 -2.11132 D51 -0.00553 0.01187 0.00000 0.01183 0.01177 0.00624 D52 -2.08887 0.00143 0.00000 -0.00028 -0.00029 -2.08916 D53 0.00542 -0.01187 0.00000 -0.01183 -0.01177 -0.00634 D54 2.10003 0.01473 0.00000 0.01127 0.01118 2.11121 Item Value Threshold Converged? Maximum Force 0.400121 0.000450 NO RMS Force 0.068346 0.000300 NO Maximum Displacement 0.195827 0.001800 NO RMS Displacement 0.046923 0.001200 NO Predicted change in Energy=-1.617889D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.516245 -1.404184 0.533612 2 6 0 -1.061830 -1.404189 0.533611 3 6 0 -0.367785 -0.209710 0.533612 4 6 0 -1.094309 0.994292 0.533743 5 6 0 -2.483599 0.994298 0.533861 6 6 0 -3.210175 -0.209682 0.533862 7 6 0 -2.989179 -2.815364 0.533380 8 6 0 -0.588929 -2.815238 0.533467 9 1 0 0.728714 -0.191451 0.533469 10 1 0 -0.548938 1.947386 0.533764 11 1 0 -3.028999 1.947368 0.534095 12 1 0 -4.306657 -0.191273 0.534060 13 1 0 -3.600386 -2.990650 1.420835 14 1 0 0.022139 -2.990568 1.420983 15 1 0 0.022261 -2.990347 -0.354010 16 1 0 -3.600334 -2.990375 -0.354166 17 8 0 -1.789287 -4.491023 -0.577332 18 8 0 -1.789367 -4.491393 1.643621 19 16 0 -1.789319 -3.712132 0.533274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454415 0.000000 3 C 2.458179 1.381477 0.000000 4 C 2.788294 2.398701 1.406221 0.000000 5 C 2.398704 2.788220 2.434400 1.389290 0.000000 6 C 1.381439 2.458096 2.842390 2.434428 1.406229 7 C 1.488320 2.388742 3.696097 4.254880 3.843063 8 C 2.388644 1.488185 2.614896 3.842906 4.254685 9 H 3.464171 2.162587 1.096651 2.174718 3.424173 10 H 3.886299 3.390593 2.164690 1.098098 2.156686 11 H 3.390548 3.886218 3.425645 2.156706 1.098091 12 H 2.162574 3.464112 3.938915 3.424141 2.174653 13 H 2.116460 3.122225 4.355513 4.790314 4.232463 14 H 3.122089 2.116368 2.944934 4.232347 4.790080 15 H 3.122147 2.116370 2.944818 4.232279 4.790099 16 H 2.116459 3.122200 4.355412 4.790210 4.232411 17 O 3.360244 3.360347 4.645913 5.639695 5.639642 18 O 3.360258 3.360396 4.646055 5.639829 5.639710 19 S 2.419721 2.419884 3.779910 4.757464 4.757364 6 7 8 9 10 6 C 0.000000 7 C 2.615037 0.000000 8 C 3.695924 2.400250 0.000000 9 H 3.938931 4.550565 2.936059 0.000000 10 H 3.425657 5.351501 4.762792 2.491389 0.000000 11 H 2.164645 4.762898 5.351295 4.323766 2.480061 12 H 1.096637 2.936257 4.550461 5.035371 4.323692 13 H 2.944957 1.091731 3.144370 5.231064 5.872174 14 H 4.355246 3.144292 1.091710 3.020262 5.049424 15 H 4.355348 3.144336 1.091710 3.020019 5.049319 16 H 2.945008 1.091731 3.144379 5.230919 5.872046 17 O 4.645811 2.341209 2.341578 5.104951 6.650272 18 O 4.645784 2.341209 2.341578 5.105161 6.650438 19 S 3.779682 1.497952 1.498450 4.328473 5.793850 11 12 13 14 15 11 H 0.000000 12 H 2.491223 0.000000 13 H 5.049437 3.020216 0.000000 14 H 5.871901 5.230790 3.622525 0.000000 15 H 5.871963 5.230967 4.034061 1.774993 0.000000 16 H 5.049429 3.020399 1.775001 4.034038 3.622594 17 O 6.650191 5.104919 3.086077 3.086405 2.362966 18 O 6.650216 5.104793 2.362552 2.362964 3.086368 19 S 5.793682 4.328215 2.142024 2.142443 2.142444 16 17 18 19 16 H 0.000000 17 O 2.362549 0.000000 18 O 3.086067 2.220954 0.000000 19 S 2.142022 1.356509 1.356509 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.651681 -0.727183 -0.000127 2 6 0 0.651810 0.727233 -0.000127 3 6 0 1.846354 1.421166 -0.000128 4 6 0 3.050288 0.694530 -0.000259 5 6 0 3.050165 -0.694760 -0.000377 6 6 0 1.846118 -1.421224 -0.000378 7 6 0 -0.759543 -1.199985 0.000104 8 6 0 -0.759194 1.200265 0.000018 9 1 0 1.864715 2.517663 0.000016 10 1 0 4.003434 1.239813 -0.000279 11 1 0 4.003184 -1.240249 -0.000611 12 1 0 1.864425 -2.517708 -0.000575 13 1 0 -0.934886 -1.811176 -0.887351 14 1 0 -0.934467 1.811349 -0.887499 15 1 0 -0.934246 1.811471 0.887494 16 1 0 -0.934611 -1.811123 0.887650 17 8 0 -2.435091 0.000063 1.110817 18 8 0 -2.435461 -0.000017 -1.110137 19 16 0 -1.656200 -0.000041 0.000210 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8227076 0.7306981 0.6434412 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.4252207520 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Tutorial\Third section\DA\Wednesday Fresh Start\DA\cheletropic_product_initial_minimisation_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000003 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) = 0.515380817147E-01 A.U. after 15 cycles NFock= 14 Conv=0.48D-08 -V/T= 1.0015 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 0.021166490 0.025148737 0.000011730 2 6 -0.021157918 0.025192860 -0.000008029 3 6 0.006477328 -0.006002930 -0.000002372 4 6 0.000436587 0.006491292 -0.000001411 5 6 -0.000438874 0.006487241 0.000015691 6 6 -0.006500825 -0.005980777 -0.000005661 7 6 -0.166477821 0.143498195 0.000021919 8 6 0.166094881 0.143073795 0.000028188 9 1 -0.003766316 -0.000269603 0.000004048 10 1 -0.001577809 -0.003307973 -0.000000785 11 1 0.001580805 -0.003302043 -0.000005565 12 1 0.003755434 -0.000274926 -0.000004436 13 1 -0.026533518 0.000545086 0.014624276 14 1 0.026505389 0.000527726 0.014611015 15 1 0.026507166 0.000530577 -0.014607081 16 1 -0.026532585 0.000550716 -0.014626070 17 8 0.000021428 -0.080794317 -0.143175378 18 8 0.000011124 -0.080841811 0.143148681 19 16 0.000429035 -0.171271845 -0.000028760 ------------------------------------------------------------------- Cartesian Forces: Max 0.171271845 RMS 0.057105625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.243522783 RMS 0.041794911 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.66D-01 DEPred=-1.62D-01 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.06D-01 DXNew= 5.0454D-01 9.1681D-01 Trust test= 1.02D+00 RLast= 3.06D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.06883001 RMS(Int)= 0.01826274 Iteration 2 RMS(Cart)= 0.02570352 RMS(Int)= 0.00156586 Iteration 3 RMS(Cart)= 0.00027325 RMS(Int)= 0.00155432 Iteration 4 RMS(Cart)= 0.00000042 RMS(Int)= 0.00155432 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74845 0.02509 0.03264 0.00000 0.02758 2.77603 R2 2.61054 0.00045 0.00440 0.00000 0.00410 2.61464 R3 2.81252 0.03363 0.11586 0.00000 0.11425 2.92676 R4 2.61061 0.00043 0.00433 0.00000 0.00403 2.61465 R5 2.81226 0.03373 0.11596 0.00000 0.11435 2.92661 R6 2.65737 0.00095 0.00495 0.00000 0.00527 2.66264 R7 2.07237 -0.00377 -0.00854 0.00000 -0.00854 2.06383 R8 2.62538 -0.00459 -0.00254 0.00000 -0.00194 2.62344 R9 2.07510 -0.00365 -0.00816 0.00000 -0.00816 2.06694 R10 2.65739 0.00094 0.00495 0.00000 0.00526 2.66265 R11 2.07509 -0.00365 -0.00815 0.00000 -0.00815 2.06694 R12 2.07234 -0.00376 -0.00851 0.00000 -0.00851 2.06383 R13 2.06307 0.02666 0.08213 0.00000 0.08213 2.14520 R14 2.06307 0.02666 0.08213 0.00000 0.08213 2.14520 R15 2.83072 0.24352 0.34309 0.00000 0.34652 3.17724 R16 2.06303 0.02663 0.08205 0.00000 0.08205 2.14509 R17 2.06303 0.02663 0.08205 0.00000 0.08205 2.14509 R18 2.83166 0.24293 0.34305 0.00000 0.34648 3.17814 R19 2.56343 0.16361 0.13799 0.00000 0.13799 2.70142 R20 2.56343 0.16361 0.13799 0.00000 0.13799 2.70142 A1 2.09708 -0.00711 -0.00871 0.00000 -0.00745 2.08964 A2 1.89416 0.04417 0.05214 0.00000 0.04659 1.94076 A3 2.29194 -0.03705 -0.04343 0.00000 -0.03915 2.25279 A4 2.09716 -0.00716 -0.00877 0.00000 -0.00750 2.08965 A5 1.89418 0.04422 0.05214 0.00000 0.04660 1.94077 A6 2.29185 -0.03706 -0.04337 0.00000 -0.03909 2.25276 A7 2.07229 0.00782 0.00984 0.00000 0.00874 2.08104 A8 2.11381 -0.00412 -0.00555 0.00000 -0.00500 2.10881 A9 2.09708 -0.00370 -0.00429 0.00000 -0.00374 2.09334 A10 2.11373 -0.00067 -0.00107 0.00000 -0.00124 2.11250 A11 2.07892 0.00005 0.00008 0.00000 0.00016 2.07909 A12 2.09053 0.00062 0.00099 0.00000 0.00107 2.09160 A13 2.11377 -0.00068 -0.00109 0.00000 -0.00126 2.11250 A14 2.09057 0.00062 0.00099 0.00000 0.00107 2.09164 A15 2.07885 0.00006 0.00011 0.00000 0.00019 2.07904 A16 2.07234 0.00780 0.00980 0.00000 0.00871 2.08104 A17 2.11387 -0.00412 -0.00554 0.00000 -0.00500 2.10887 A18 2.09698 -0.00368 -0.00426 0.00000 -0.00371 2.09327 A19 1.90711 0.00048 -0.01594 0.00000 -0.01683 1.89028 A20 1.90711 0.00048 -0.01595 0.00000 -0.01683 1.89028 A21 1.88926 -0.01252 0.00222 0.00000 0.00390 1.89315 A22 1.89833 -0.01018 -0.03367 0.00000 -0.03466 1.86367 A23 1.93091 0.01084 0.03165 0.00000 0.03114 1.96205 A24 1.93091 0.01083 0.03165 0.00000 0.03114 1.96204 A25 1.90717 0.00047 -0.01588 0.00000 -0.01676 1.89040 A26 1.90717 0.00047 -0.01588 0.00000 -0.01676 1.89041 A27 1.88911 -0.01244 0.00217 0.00000 0.00386 1.89297 A28 1.89837 -0.01017 -0.03364 0.00000 -0.03463 1.86374 A29 1.93090 0.01080 0.03159 0.00000 0.03108 1.96198 A30 1.93090 0.01080 0.03159 0.00000 0.03108 1.96199 A31 1.85807 -0.06342 -0.10866 0.00000 -0.10094 1.75713 A32 1.92178 0.01539 0.02359 0.00000 0.02082 1.94260 A33 1.92178 0.01539 0.02359 0.00000 0.02082 1.94260 A34 1.92172 0.01537 0.02347 0.00000 0.02071 1.94243 A35 1.92172 0.01537 0.02347 0.00000 0.02072 1.94244 A36 1.91804 0.00059 0.01317 0.00000 0.01278 1.93081 D1 -0.00021 0.00000 0.00001 0.00000 0.00001 -0.00020 D2 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D3 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D4 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D5 0.00021 0.00000 -0.00001 0.00000 -0.00001 0.00020 D6 -3.14139 0.00000 -0.00001 0.00000 -0.00001 -3.14140 D7 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14145 D8 0.00015 0.00000 0.00000 0.00000 -0.00001 0.00014 D9 2.10405 0.00589 0.03034 0.00000 0.03008 2.13413 D10 -2.10398 -0.00590 -0.03034 0.00000 -0.03008 -2.13406 D11 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D12 -1.03749 0.00589 0.03034 0.00000 0.03007 -1.00742 D13 1.03766 -0.00590 -0.03035 0.00000 -0.03008 1.00758 D14 -3.14151 0.00000 -0.00001 0.00000 -0.00001 -3.14152 D15 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D16 -3.14144 0.00000 -0.00001 0.00000 -0.00001 -3.14145 D17 3.14157 0.00001 0.00001 0.00000 0.00001 3.14158 D18 0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 D19 -2.10388 -0.00589 -0.03028 0.00000 -0.03002 -2.13391 D20 2.10403 0.00589 0.03029 0.00000 0.03003 2.13406 D21 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D22 1.03783 -0.00589 -0.03029 0.00000 -0.03003 1.00779 D23 -1.03745 0.00589 0.03028 0.00000 0.03002 -1.00743 D24 -3.14141 0.00000 -0.00001 0.00000 -0.00001 -3.14141 D25 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D26 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D27 3.14154 0.00000 0.00001 0.00000 0.00001 3.14155 D28 -0.00007 0.00000 0.00001 0.00000 0.00001 -0.00006 D29 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 D30 3.14145 0.00000 0.00001 0.00000 0.00001 3.14146 D31 -3.14157 0.00000 -0.00001 0.00000 -0.00001 -3.14158 D32 -0.00013 0.00000 0.00001 0.00000 0.00001 -0.00012 D33 -0.00011 0.00000 0.00001 0.00000 0.00001 -0.00010 D34 3.14148 0.00000 0.00001 0.00000 0.00001 3.14149 D35 -3.14156 0.00000 -0.00001 0.00000 -0.00001 -3.14156 D36 0.00004 0.00000 0.00000 0.00000 0.00000 0.00003 D37 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 D38 -2.08276 0.01040 0.02303 0.00000 0.02252 -2.06024 D39 2.08279 -0.01040 -0.02302 0.00000 -0.02252 2.06028 D40 -2.08912 0.00076 -0.00057 0.00000 -0.00064 -2.08975 D41 2.11129 0.01115 0.02246 0.00000 0.02188 2.13317 D42 -0.00634 -0.00964 -0.02359 0.00000 -0.02315 -0.02949 D43 2.08914 -0.00076 0.00056 0.00000 0.00063 2.08977 D44 0.00637 0.00964 0.02359 0.00000 0.02315 0.02952 D45 -2.11127 -0.01115 -0.02246 0.00000 -0.02188 -2.13315 D46 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D47 2.08276 -0.01038 -0.02294 0.00000 -0.02243 2.06033 D48 -2.08287 0.01038 0.02295 0.00000 0.02243 -2.06043 D49 2.08905 -0.00074 0.00058 0.00000 0.00065 2.08970 D50 -2.11132 -0.01113 -0.02236 0.00000 -0.02178 -2.13310 D51 0.00624 0.00964 0.02353 0.00000 0.02309 0.02932 D52 -2.08916 0.00074 -0.00058 0.00000 -0.00065 -2.08981 D53 -0.00634 -0.00964 -0.02353 0.00000 -0.02309 -0.02943 D54 2.11121 0.01113 0.02236 0.00000 0.02178 2.13299 Item Value Threshold Converged? Maximum Force 0.243523 0.000450 NO RMS Force 0.041795 0.000300 NO Maximum Displacement 0.398445 0.001800 NO RMS Displacement 0.092425 0.001200 NO Predicted change in Energy=-8.722532D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.523525 -1.371302 0.533616 2 6 0 -1.054516 -1.371320 0.533614 3 6 0 -0.368384 -0.169821 0.533618 4 6 0 -1.094840 1.037476 0.533752 5 6 0 -2.483105 1.037497 0.533870 6 6 0 -3.209607 -0.169778 0.533864 7 6 0 -3.083546 -2.815285 0.533382 8 6 0 -0.494534 -2.815231 0.533467 9 1 0 0.723547 -0.148916 0.533482 10 1 0 -0.550584 1.986232 0.533773 11 1 0 -3.027369 1.986246 0.534096 12 1 0 -4.301537 -0.148759 0.534052 13 1 0 -3.749045 -2.939745 1.444581 14 1 0 0.170773 -2.939837 1.444709 15 1 0 0.170898 -2.939608 -0.377715 16 1 0 -3.748994 -2.939466 -0.377892 17 8 0 -1.789224 -4.701851 -0.642360 18 8 0 -1.789302 -4.702241 1.708586 19 16 0 -1.789329 -3.888527 0.533248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469009 0.000000 3 C 2.467426 1.383611 0.000000 4 C 2.800599 2.409134 1.409008 0.000000 5 C 2.409139 2.800584 2.435090 1.388265 0.000000 6 C 1.383608 2.467412 2.841223 2.435098 1.409013 7 C 1.548777 2.490381 3.790856 4.335749 3.899290 8 C 2.490329 1.548696 2.648417 3.899196 4.335659 9 H 3.469540 2.157726 1.092131 2.171188 3.419092 10 H 3.894295 3.395159 2.163737 1.093779 2.152844 11 H 3.395142 3.894278 3.423277 2.152866 1.093776 12 H 2.157762 3.469553 3.933209 3.419073 2.171151 13 H 2.189011 3.248123 4.464438 4.867516 4.272056 14 H 3.248020 2.188989 2.965429 4.272077 4.867431 15 H 3.248080 2.188992 2.965312 4.272010 4.867452 16 H 2.189009 3.248097 4.464337 4.867412 4.272005 17 O 3.607586 3.607651 4.892956 5.899601 5.899586 18 O 3.607602 3.607700 4.893096 5.899735 5.899654 19 S 2.622110 2.622266 3.980937 4.974718 4.974640 6 7 8 9 10 6 C 0.000000 7 C 2.648509 0.000000 8 C 3.790785 2.589012 0.000000 9 H 3.933210 4.647955 2.931375 0.000000 10 H 3.423271 5.428670 4.801790 2.486416 0.000000 11 H 2.163712 4.801860 5.428576 4.316049 2.476785 12 H 1.092132 2.931529 4.647940 5.025084 4.315997 13 H 2.965319 1.135193 3.381934 5.350039 5.943482 14 H 4.464285 3.381807 1.135130 2.987497 5.061256 15 H 4.464387 3.381857 1.135130 2.987251 5.061151 16 H 2.965369 1.135193 3.381940 5.349897 5.943354 17 O 4.892922 2.572308 2.572572 5.331590 6.902751 18 O 4.892899 2.572309 2.572573 5.331796 6.902918 19 S 3.980739 1.681322 1.681802 4.505467 6.003938 11 12 13 14 15 11 H 0.000000 12 H 2.486312 0.000000 13 H 5.061145 2.987292 0.000000 14 H 5.943367 5.349856 3.919818 0.000000 15 H 5.943429 5.350031 4.322813 1.822423 0.000000 16 H 5.061136 2.987473 1.822473 4.322782 3.919891 17 O 6.902731 5.331633 3.361731 3.361866 2.649078 18 O 6.902760 5.331515 2.648902 2.649074 3.361831 19 S 6.003807 4.505225 2.360339 2.360672 2.360675 16 17 18 19 16 H 0.000000 17 O 2.648894 0.000000 18 O 3.361719 2.350946 0.000000 19 S 2.360334 1.429528 1.429528 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.735004 -0.734464 -0.000140 2 6 0 0.735092 0.734546 -0.000137 3 6 0 1.936642 1.420590 -0.000141 4 6 0 3.143886 0.694047 -0.000275 5 6 0 3.143806 -0.694218 -0.000394 6 6 0 1.936478 -1.420633 -0.000387 7 6 0 -0.709020 -1.294379 0.000095 8 6 0 -0.708778 1.294633 0.000010 9 1 0 1.957626 2.512520 -0.000005 10 1 0 4.092681 1.238234 -0.000296 11 1 0 4.092515 -1.238551 -0.000619 12 1 0 1.957418 -2.512564 -0.000576 13 1 0 -0.833529 -1.959870 -0.911104 14 1 0 -0.833336 1.959948 -0.911232 15 1 0 -0.833107 1.960073 0.911191 16 1 0 -0.833249 -1.959818 0.911369 17 8 0 -2.595492 0.000079 1.175837 18 8 0 -2.595882 0.000002 -1.175109 19 16 0 -1.782167 -0.000084 0.000229 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6319781 0.6643459 0.5892713 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 340.7899083388 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Tutorial\Third section\DA\Wednesday Fresh Start\DA\cheletropic_product_initial_minimisation_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000007 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) = -0.806283092340E-01 A.U. after 15 cycles NFock= 14 Conv=0.84D-08 -V/T= 0.9977 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 0.027141274 -0.026920766 0.000003538 2 6 -0.027138823 -0.026921065 -0.000014227 3 6 0.001778878 -0.010794327 -0.000001773 4 6 -0.000716496 0.002848723 -0.000001356 5 6 0.000713985 0.002842531 0.000013711 6 6 -0.001785049 -0.010796325 -0.000006622 7 6 -0.039096618 0.063883292 0.000012097 8 6 0.038892243 0.063705784 0.000009965 9 1 -0.001654793 -0.000117712 0.000003459 10 1 -0.000488379 -0.001741681 -0.000000694 11 1 0.000491719 -0.001739120 -0.000004716 12 1 0.001655038 -0.000123497 -0.000003817 13 1 0.002487146 0.001097936 -0.010554874 14 1 -0.002486461 0.001092889 -0.010548568 15 1 -0.002488244 0.001089728 0.010548683 16 1 0.002486356 0.001095760 0.010554992 17 8 -0.000002932 -0.005786863 -0.035363908 18 8 -0.000005212 -0.005798359 0.035362192 19 16 0.000216367 -0.046916927 -0.000008081 ------------------------------------------------------------------- Cartesian Forces: Max 0.063883292 RMS 0.018551170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042537186 RMS 0.010064426 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01632 0.01673 0.02062 0.02085 0.02130 Eigenvalues --- 0.02135 0.02188 0.02224 0.02239 0.04491 Eigenvalues --- 0.05713 0.06755 0.08147 0.08190 0.08880 Eigenvalues --- 0.09954 0.10110 0.10173 0.11923 0.12189 Eigenvalues --- 0.13021 0.15971 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22572 0.23450 0.24078 Eigenvalues --- 0.24647 0.33646 0.33654 0.33797 0.33804 Eigenvalues --- 0.34909 0.35180 0.37230 0.37230 0.37230 Eigenvalues --- 0.37254 0.40201 0.42018 0.43719 0.46225 Eigenvalues --- 0.47661 0.48669 0.62016 1.12047 1.76336 Eigenvalues --- 1.88566 RFO step: Lambda=-2.31840272D-02 EMin= 1.63232588D-02 Quartic linear search produced a step of 0.22818. Iteration 1 RMS(Cart)= 0.04376032 RMS(Int)= 0.00096562 Iteration 2 RMS(Cart)= 0.00120512 RMS(Int)= 0.00028515 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00028515 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77603 -0.02157 0.00629 -0.08617 -0.08036 2.69567 R2 2.61464 -0.00734 0.00094 -0.01849 -0.01757 2.59707 R3 2.92676 -0.03311 0.02607 -0.10562 -0.07973 2.84703 R4 2.61465 -0.00733 0.00092 -0.01848 -0.01757 2.59708 R5 2.92661 -0.03308 0.02609 -0.10553 -0.07962 2.84699 R6 2.66264 -0.00021 0.00120 0.00136 0.00257 2.66521 R7 2.06383 -0.00166 -0.00195 -0.00481 -0.00676 2.05707 R8 2.62344 -0.00346 -0.00044 -0.00387 -0.00428 2.61916 R9 2.06694 -0.00175 -0.00186 -0.00516 -0.00703 2.05992 R10 2.66265 -0.00022 0.00120 0.00136 0.00257 2.66522 R11 2.06694 -0.00175 -0.00186 -0.00516 -0.00702 2.05991 R12 2.06383 -0.00166 -0.00194 -0.00481 -0.00676 2.05707 R13 2.14520 -0.01005 0.01874 -0.03231 -0.01357 2.13163 R14 2.14520 -0.01005 0.01874 -0.03231 -0.01357 2.13164 R15 3.17724 0.04254 0.07907 0.03392 0.11333 3.29057 R16 2.14509 -0.01005 0.01872 -0.03229 -0.01357 2.13152 R17 2.14509 -0.01005 0.01872 -0.03229 -0.01357 2.13152 R18 3.17814 0.04228 0.07906 0.03378 0.11319 3.29133 R19 2.70142 0.03237 0.03149 0.01312 0.04461 2.74603 R20 2.70142 0.03237 0.03149 0.01312 0.04461 2.74603 A1 2.08964 0.00209 -0.00170 0.01172 0.01014 2.09978 A2 1.94076 0.01609 0.01063 0.03425 0.04446 1.98521 A3 2.25279 -0.01818 -0.00893 -0.04596 -0.05460 2.19819 A4 2.08965 0.00207 -0.00171 0.01168 0.01009 2.09974 A5 1.94077 0.01611 0.01063 0.03423 0.04445 1.98522 A6 2.25276 -0.01818 -0.00892 -0.04591 -0.05454 2.19822 A7 2.08104 0.00137 0.00200 -0.00097 0.00095 2.08199 A8 2.10881 -0.00077 -0.00114 -0.00003 -0.00113 2.10767 A9 2.09334 -0.00059 -0.00085 0.00100 0.00019 2.09352 A10 2.11250 -0.00344 -0.00028 -0.01072 -0.01105 2.10145 A11 2.07909 0.00126 0.00004 0.00251 0.00257 2.08166 A12 2.09160 0.00218 0.00025 0.00821 0.00848 2.10008 A13 2.11250 -0.00345 -0.00029 -0.01073 -0.01106 2.10144 A14 2.09164 0.00218 0.00024 0.00818 0.00845 2.10009 A15 2.07904 0.00127 0.00004 0.00254 0.00261 2.08165 A16 2.08104 0.00136 0.00199 -0.00098 0.00093 2.08197 A17 2.10887 -0.00077 -0.00114 -0.00006 -0.00116 2.10771 A18 2.09327 -0.00058 -0.00085 0.00104 0.00024 2.09350 A19 1.89028 0.00342 -0.00384 0.00818 0.00437 1.89465 A20 1.89028 0.00341 -0.00384 0.00817 0.00437 1.89464 A21 1.89315 -0.01046 0.00089 -0.02739 -0.02598 1.86717 A22 1.86367 -0.00427 -0.00791 -0.03034 -0.03861 1.82506 A23 1.96205 0.00409 0.00711 0.02069 0.02764 1.98969 A24 1.96204 0.00409 0.00710 0.02069 0.02764 1.98968 A25 1.89040 0.00340 -0.00383 0.00821 0.00442 1.89482 A26 1.89041 0.00340 -0.00382 0.00821 0.00442 1.89483 A27 1.89297 -0.01042 0.00088 -0.02739 -0.02598 1.86699 A28 1.86374 -0.00426 -0.00790 -0.03029 -0.03855 1.82519 A29 1.96198 0.00407 0.00709 0.02063 0.02757 1.98955 A30 1.96199 0.00407 0.00709 0.02064 0.02758 1.98956 A31 1.75713 -0.01131 -0.02303 -0.01370 -0.03695 1.72018 A32 1.94260 0.00004 0.00475 -0.02117 -0.01757 1.92503 A33 1.94260 0.00004 0.00475 -0.02118 -0.01758 1.92503 A34 1.94243 0.00005 0.00473 -0.02111 -0.01753 1.92490 A35 1.94244 0.00005 0.00473 -0.02110 -0.01753 1.92490 A36 1.93081 0.00929 0.00292 0.08649 0.08976 2.02058 D1 -0.00020 0.00000 0.00000 0.00007 0.00007 -0.00013 D2 3.14149 0.00000 0.00000 0.00002 0.00002 3.14151 D3 3.14143 0.00000 0.00000 0.00004 0.00004 3.14147 D4 -0.00006 0.00000 0.00000 -0.00001 -0.00001 -0.00007 D5 0.00020 0.00000 0.00000 -0.00009 -0.00009 0.00011 D6 -3.14140 0.00000 0.00000 -0.00008 -0.00009 -3.14148 D7 -3.14145 0.00000 0.00000 -0.00005 -0.00005 -3.14150 D8 0.00014 0.00000 0.00000 -0.00004 -0.00005 0.00010 D9 2.13413 0.00072 0.00686 0.01356 0.02040 2.15453 D10 -2.13406 -0.00072 -0.00686 -0.01356 -0.02040 -2.15446 D11 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D12 -1.00742 0.00072 0.00686 0.01353 0.02037 -0.98705 D13 1.00758 -0.00072 -0.00686 -0.01359 -0.02043 0.98715 D14 -3.14152 0.00000 0.00000 -0.00003 -0.00003 -3.14155 D15 0.00010 0.00000 0.00000 -0.00002 -0.00002 0.00008 D16 -3.14145 0.00000 0.00000 -0.00006 -0.00006 -3.14151 D17 3.14158 0.00000 0.00000 0.00003 0.00003 -3.14157 D18 0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 D19 -2.13391 -0.00072 -0.00685 -0.01351 -0.02034 -2.15424 D20 2.13406 0.00072 0.00685 0.01352 0.02035 2.15441 D21 0.00007 0.00000 0.00000 0.00000 0.00000 0.00008 D22 1.00779 -0.00072 -0.00685 -0.01356 -0.02039 0.98740 D23 -1.00743 0.00072 0.00685 0.01347 0.02030 -0.98713 D24 -3.14141 0.00000 0.00000 -0.00005 -0.00005 -3.14146 D25 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D26 3.14157 0.00000 0.00000 0.00001 0.00001 3.14159 D27 3.14155 0.00000 0.00000 0.00004 0.00004 3.14158 D28 -0.00006 0.00000 0.00000 0.00005 0.00005 -0.00001 D29 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D30 3.14146 0.00000 0.00000 0.00008 0.00008 3.14154 D31 -3.14158 0.00000 0.00000 -0.00003 -0.00003 3.14157 D32 -0.00012 0.00000 0.00000 0.00006 0.00006 -0.00005 D33 -0.00010 0.00000 0.00000 0.00007 0.00007 -0.00003 D34 3.14149 0.00000 0.00000 0.00006 0.00006 3.14156 D35 -3.14156 0.00000 0.00000 -0.00003 -0.00003 -3.14159 D36 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D37 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D38 -2.06024 0.00606 0.00514 0.04068 0.04549 -2.01475 D39 2.06028 -0.00606 -0.00514 -0.04068 -0.04549 2.01479 D40 -2.08975 0.00017 -0.00015 -0.00479 -0.00485 -2.09460 D41 2.13317 0.00624 0.00499 0.03589 0.04064 2.17382 D42 -0.02949 -0.00589 -0.00528 -0.04548 -0.05034 -0.07983 D43 2.08977 -0.00018 0.00014 0.00478 0.00484 2.09461 D44 0.02952 0.00589 0.00528 0.04547 0.05033 0.07984 D45 -2.13315 -0.00624 -0.00499 -0.03590 -0.04065 -2.17380 D46 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D47 2.06033 -0.00607 -0.00512 -0.04073 -0.04552 2.01482 D48 -2.06043 0.00607 0.00512 0.04073 0.04552 -2.01492 D49 2.08970 -0.00017 0.00015 0.00480 0.00485 2.09456 D50 -2.13310 -0.00624 -0.00497 -0.03593 -0.04066 -2.17376 D51 0.02932 0.00590 0.00527 0.04553 0.05037 0.07969 D52 -2.08981 0.00017 -0.00015 -0.00480 -0.00486 -2.09467 D53 -0.02943 -0.00590 -0.00527 -0.04553 -0.05038 -0.07981 D54 2.13299 0.00624 0.00497 0.03593 0.04066 2.17365 Item Value Threshold Converged? Maximum Force 0.042537 0.000450 NO RMS Force 0.010064 0.000300 NO Maximum Displacement 0.136910 0.001800 NO RMS Displacement 0.043749 0.001200 NO Predicted change in Energy=-1.371550D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.502243 -1.396864 0.533615 2 6 0 -1.075757 -1.396887 0.533585 3 6 0 -0.382226 -0.210399 0.533617 4 6 0 -1.095997 1.006019 0.533778 5 6 0 -2.481995 1.006030 0.533894 6 6 0 -3.195781 -0.210383 0.533832 7 6 0 -3.108903 -2.775906 0.533409 8 6 0 -0.469139 -2.775924 0.533447 9 1 0 0.706293 -0.201782 0.533517 10 1 0 -0.545604 1.946922 0.533808 11 1 0 -3.032388 1.946933 0.534067 12 1 0 -4.284303 -0.201734 0.533958 13 1 0 -3.792911 -2.867296 1.425705 14 1 0 0.214676 -2.867545 1.425789 15 1 0 0.214776 -2.867331 -0.358839 16 1 0 -3.792888 -2.867028 -0.358934 17 8 0 -1.789248 -4.684328 -0.697659 18 8 0 -1.789288 -4.684720 1.763906 19 16 0 -1.789296 -3.912013 0.533247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426487 0.000000 3 C 2.429439 1.374314 0.000000 4 C 2.784130 2.402991 1.410369 0.000000 5 C 2.402980 2.784155 2.426670 1.385998 0.000000 6 C 1.374312 2.429464 2.813555 2.426670 1.410372 7 C 1.506583 2.456701 3.743874 4.284244 3.833544 8 C 2.456689 1.506562 2.566997 3.833542 4.284246 9 H 3.423876 2.145688 1.088553 2.169570 3.409397 10 H 3.874190 3.385575 2.163498 1.090060 2.152880 11 H 3.385562 3.874215 3.417227 2.152888 1.090060 12 H 2.145710 3.423910 3.902086 3.409393 2.169563 13 H 2.150306 3.215728 4.414487 4.803275 4.185269 14 H 3.215669 2.150367 2.865779 4.185457 4.803342 15 H 3.215733 2.150372 2.865689 4.185419 4.803381 16 H 2.150299 3.215697 4.414401 4.803191 4.185231 17 O 3.582152 3.582220 4.848896 5.863197 5.863173 18 O 3.582166 3.582270 4.849019 5.863308 5.863225 19 S 2.614243 2.614383 3.960024 4.966659 4.966586 6 7 8 9 10 6 C 0.000000 7 C 2.566994 0.000000 8 C 3.743872 2.639764 0.000000 9 H 3.902083 4.602373 2.829815 0.000000 10 H 3.417222 5.373603 4.723465 2.486799 0.000000 11 H 2.163494 4.723459 5.373604 4.312158 2.486785 12 H 1.088556 2.829828 4.602383 4.990595 4.312145 13 H 2.865517 1.128013 3.442664 5.305073 5.875132 14 H 4.414444 3.442516 1.127950 2.853792 4.955073 15 H 4.414536 3.442572 1.127949 2.853602 4.955000 16 H 2.865542 1.128013 3.442666 5.304963 5.875028 17 O 4.848823 2.626612 2.626844 5.276053 6.858326 18 O 4.848814 2.626609 2.626846 5.276222 6.858466 19 S 3.959831 1.741292 1.741698 4.471441 5.989481 11 12 13 14 15 11 H 0.000000 12 H 2.486776 0.000000 13 H 4.954817 2.853401 0.000000 14 H 5.875184 5.304971 4.007587 0.000000 15 H 5.875243 5.305111 4.387044 1.784628 0.000000 16 H 4.954798 2.853513 1.784639 4.387004 4.007664 17 O 6.858291 5.275967 3.438742 3.438813 2.726240 18 O 6.858325 5.275892 2.726154 2.726228 3.438782 19 S 5.989367 4.471155 2.429483 2.429701 2.429708 16 17 18 19 16 H 0.000000 17 O 2.726149 0.000000 18 O 3.438730 2.461565 0.000000 19 S 2.429477 1.453134 1.453134 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.717286 -0.713181 -0.000137 2 6 0 0.717356 0.713306 -0.000107 3 6 0 1.903889 1.406760 -0.000139 4 6 0 3.120261 0.692910 -0.000300 5 6 0 3.120182 -0.693088 -0.000416 6 6 0 1.903723 -1.406795 -0.000354 7 6 0 -0.661795 -1.319751 0.000069 8 6 0 -0.661642 1.320013 0.000031 9 1 0 1.912577 2.495278 -0.000040 10 1 0 4.061199 1.243243 -0.000330 11 1 0 4.061049 -1.243542 -0.000589 12 1 0 1.912301 -2.495317 -0.000480 13 1 0 -0.753229 -2.003753 -0.892227 14 1 0 -0.753218 2.003834 -0.892311 15 1 0 -0.753004 2.003934 0.892317 16 1 0 -0.752961 -2.003730 0.892411 17 8 0 -2.570131 0.000028 1.231137 18 8 0 -2.570523 -0.000012 -1.230428 19 16 0 -1.797816 -0.000070 0.000231 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5710649 0.6717810 0.5977113 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0338961790 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Tutorial\Third section\DA\Wednesday Fresh Start\DA\cheletropic_product_initial_minimisation_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000000 -0.000003 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) = -0.981649410363E-01 A.U. after 15 cycles NFock= 14 Conv=0.68D-08 -V/T= 0.9971 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 0.006455405 -0.018917605 0.000000847 2 6 -0.006446163 -0.018924811 -0.000007709 3 6 0.007188289 0.008914170 0.000001999 4 6 0.003596442 0.000780422 -0.000001600 5 6 -0.003598420 0.000777690 0.000004718 6 6 -0.007187301 0.008917639 -0.000000186 7 6 -0.020572425 0.022430953 0.000004807 8 6 0.020415883 0.022317625 0.000003190 9 1 0.000532140 0.000662443 0.000001229 10 1 0.000069388 -0.000272801 0.000000063 11 1 -0.000068135 -0.000272517 -0.000001282 12 1 -0.000529566 0.000660717 -0.000001803 13 1 0.004146672 -0.002983617 -0.006835104 14 1 -0.004139948 -0.002977040 -0.006827874 15 1 -0.004141261 -0.002979312 0.006826758 16 1 0.004146034 -0.002985081 0.006834192 17 8 -0.000003822 0.005106525 -0.000781519 18 8 -0.000003535 0.005106333 0.000783319 19 16 0.000140324 -0.025361733 -0.000004045 ------------------------------------------------------------------- Cartesian Forces: Max 0.025361733 RMS 0.008291830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012217713 RMS 0.003315270 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.75D-02 DEPred=-1.37D-02 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 3.28D-01 DXNew= 8.4853D-01 9.8334D-01 Trust test= 1.28D+00 RLast= 3.28D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01625 0.01683 0.02020 0.02085 0.02128 Eigenvalues --- 0.02134 0.02188 0.02223 0.02240 0.04444 Eigenvalues --- 0.05714 0.06843 0.07974 0.08211 0.09021 Eigenvalues --- 0.09776 0.09989 0.10077 0.11785 0.12361 Eigenvalues --- 0.12474 0.15476 0.15994 0.16000 0.16000 Eigenvalues --- 0.16005 0.21761 0.22000 0.22585 0.24095 Eigenvalues --- 0.24659 0.33074 0.33654 0.33784 0.33804 Eigenvalues --- 0.33871 0.35227 0.37230 0.37230 0.37230 Eigenvalues --- 0.37304 0.38115 0.41930 0.43711 0.46193 Eigenvalues --- 0.47667 0.52286 0.54198 1.11774 1.78782 Eigenvalues --- 1.88566 RFO step: Lambda=-3.58771174D-03 EMin= 1.62473868D-02 Quartic linear search produced a step of 0.22230. Iteration 1 RMS(Cart)= 0.01364654 RMS(Int)= 0.00026656 Iteration 2 RMS(Cart)= 0.00023829 RMS(Int)= 0.00016955 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00016955 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69567 0.00353 -0.01786 0.01597 -0.00171 2.69396 R2 2.59707 0.01222 -0.00391 0.03239 0.02850 2.62557 R3 2.84703 -0.00687 -0.01772 -0.00977 -0.02743 2.81960 R4 2.59708 0.01222 -0.00391 0.03239 0.02850 2.62558 R5 2.84699 -0.00687 -0.01770 -0.00981 -0.02745 2.81954 R6 2.66521 0.00082 0.00057 0.00202 0.00258 2.66780 R7 2.05707 0.00054 -0.00150 0.00223 0.00073 2.05779 R8 2.61916 0.00443 -0.00095 0.01137 0.01039 2.62954 R9 2.05992 -0.00020 -0.00156 -0.00036 -0.00193 2.05799 R10 2.66522 0.00082 0.00057 0.00202 0.00258 2.66780 R11 2.05991 -0.00020 -0.00156 -0.00037 -0.00193 2.05799 R12 2.05707 0.00053 -0.00150 0.00222 0.00072 2.05779 R13 2.13163 -0.00768 -0.00302 -0.01937 -0.02238 2.10925 R14 2.13164 -0.00768 -0.00302 -0.01937 -0.02238 2.10925 R15 3.29057 0.01198 0.02519 0.01802 0.04309 3.33366 R16 2.13152 -0.00767 -0.00302 -0.01934 -0.02236 2.10916 R17 2.13152 -0.00767 -0.00302 -0.01934 -0.02236 2.10916 R18 3.29133 0.01182 0.02516 0.01789 0.04293 3.33426 R19 2.74603 -0.00205 0.00992 0.00009 0.01001 2.75604 R20 2.74603 -0.00205 0.00992 0.00009 0.01001 2.75604 A1 2.09978 -0.00121 0.00225 -0.00341 -0.00119 2.09860 A2 1.98521 0.00428 0.00988 0.00919 0.01924 2.00446 A3 2.19819 -0.00306 -0.01214 -0.00578 -0.01806 2.18013 A4 2.09974 -0.00122 0.00224 -0.00339 -0.00118 2.09856 A5 1.98522 0.00429 0.00988 0.00918 0.01924 2.00446 A6 2.19822 -0.00307 -0.01212 -0.00579 -0.01805 2.18017 A7 2.08199 0.00010 0.00021 -0.00095 -0.00071 2.08128 A8 2.10767 0.00063 -0.00025 0.00557 0.00530 2.11297 A9 2.09352 -0.00072 0.00004 -0.00462 -0.00459 2.08893 A10 2.10145 0.00112 -0.00246 0.00435 0.00189 2.10333 A11 2.08166 -0.00076 0.00057 -0.00338 -0.00281 2.07885 A12 2.10008 -0.00036 0.00188 -0.00097 0.00092 2.10100 A13 2.10144 0.00112 -0.00246 0.00435 0.00189 2.10333 A14 2.10009 -0.00036 0.00188 -0.00098 0.00090 2.10100 A15 2.08165 -0.00076 0.00058 -0.00337 -0.00279 2.07886 A16 2.08197 0.00009 0.00021 -0.00094 -0.00070 2.08127 A17 2.10771 0.00063 -0.00026 0.00555 0.00528 2.11299 A18 2.09350 -0.00072 0.00005 -0.00461 -0.00458 2.08893 A19 1.89465 0.00389 0.00097 0.03027 0.03107 1.92572 A20 1.89464 0.00389 0.00097 0.03027 0.03106 1.92571 A21 1.86717 -0.00483 -0.00578 -0.01591 -0.02154 1.84564 A22 1.82506 -0.00096 -0.00858 -0.00149 -0.01088 1.81418 A23 1.98969 -0.00064 0.00614 -0.01879 -0.01254 1.97715 A24 1.98968 -0.00064 0.00614 -0.01879 -0.01254 1.97715 A25 1.89482 0.00387 0.00098 0.03022 0.03102 1.92584 A26 1.89483 0.00387 0.00098 0.03022 0.03103 1.92586 A27 1.86699 -0.00480 -0.00578 -0.01585 -0.02148 1.84550 A28 1.82519 -0.00096 -0.00857 -0.00152 -0.01089 1.81430 A29 1.98955 -0.00065 0.00613 -0.01877 -0.01253 1.97702 A30 1.98956 -0.00065 0.00613 -0.01877 -0.01252 1.97704 A31 1.72018 0.00106 -0.00821 0.01339 0.00455 1.72473 A32 1.92503 -0.00136 -0.00391 -0.00994 -0.01397 1.91105 A33 1.92503 -0.00136 -0.00391 -0.00993 -0.01397 1.91105 A34 1.92490 -0.00135 -0.00390 -0.00990 -0.01393 1.91097 A35 1.92490 -0.00135 -0.00390 -0.00990 -0.01393 1.91097 A36 2.02058 0.00382 0.01995 0.02391 0.04398 2.06456 D1 -0.00013 0.00000 0.00002 0.00008 0.00010 -0.00003 D2 3.14151 0.00000 0.00001 0.00003 0.00004 3.14155 D3 3.14147 0.00000 0.00001 0.00006 0.00007 3.14154 D4 -0.00007 0.00000 0.00000 0.00001 0.00001 -0.00006 D5 0.00011 0.00000 -0.00002 -0.00007 -0.00009 0.00002 D6 -3.14148 0.00000 -0.00002 -0.00007 -0.00009 -3.14157 D7 -3.14150 0.00000 -0.00001 -0.00004 -0.00005 -3.14155 D8 0.00010 0.00000 -0.00001 -0.00004 -0.00005 0.00004 D9 2.15453 -0.00141 0.00454 -0.01452 -0.01032 2.14421 D10 -2.15446 0.00141 -0.00453 0.01450 0.01031 -2.14415 D11 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D12 -0.98705 -0.00141 0.00453 -0.01454 -0.01035 -0.99741 D13 0.98715 0.00141 -0.00454 0.01448 0.01028 0.99742 D14 -3.14155 0.00000 -0.00001 -0.00003 -0.00004 3.14159 D15 0.00008 0.00000 -0.00001 -0.00005 -0.00006 0.00002 D16 -3.14151 0.00000 -0.00001 -0.00005 -0.00007 -3.14158 D17 -3.14157 0.00000 0.00001 0.00000 0.00001 -3.14156 D18 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D19 -2.15424 0.00141 -0.00452 0.01448 0.01030 -2.14395 D20 2.15441 -0.00141 0.00452 -0.01449 -0.01030 2.14411 D21 0.00008 0.00000 0.00000 -0.00001 -0.00001 0.00007 D22 0.98740 0.00141 -0.00453 0.01443 0.01023 0.99764 D23 -0.98713 -0.00141 0.00451 -0.01454 -0.01037 -0.99749 D24 -3.14146 0.00000 -0.00001 -0.00006 -0.00007 -3.14153 D25 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D26 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D27 3.14158 0.00000 0.00001 0.00001 0.00002 -3.14158 D28 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 D29 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D30 3.14154 0.00000 0.00002 0.00003 0.00005 3.14159 D31 3.14157 0.00000 -0.00001 0.00000 -0.00001 3.14157 D32 -0.00005 0.00000 0.00001 0.00003 0.00005 -0.00001 D33 -0.00003 0.00000 0.00001 0.00003 0.00004 0.00001 D34 3.14156 0.00000 0.00001 0.00003 0.00004 -3.14159 D35 -3.14159 0.00000 -0.00001 0.00000 -0.00001 3.14158 D36 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 D37 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D38 -2.01475 0.00147 0.01011 0.00805 0.01811 -1.99665 D39 2.01479 -0.00147 -0.01011 -0.00805 -0.01811 1.99668 D40 -2.09460 -0.00114 -0.00108 -0.01549 -0.01651 -2.11111 D41 2.17382 0.00033 0.00904 -0.00744 0.00159 2.17541 D42 -0.07983 -0.00261 -0.01119 -0.02354 -0.03462 -0.11444 D43 2.09461 0.00114 0.00108 0.01549 0.01651 2.11112 D44 0.07984 0.00261 0.01119 0.02353 0.03461 0.11446 D45 -2.17380 -0.00033 -0.00904 0.00744 -0.00160 -2.17540 D46 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D47 2.01482 -0.00147 -0.01012 -0.00807 -0.01814 1.99668 D48 -2.01492 0.00147 0.01012 0.00808 0.01814 -1.99677 D49 2.09456 0.00114 0.00108 0.01548 0.01650 2.11106 D50 -2.17376 -0.00033 -0.00904 0.00740 -0.00164 -2.17540 D51 0.07969 0.00261 0.01120 0.02355 0.03464 0.11433 D52 -2.09467 -0.00114 -0.00108 -0.01548 -0.01651 -2.11118 D53 -0.07981 -0.00261 -0.01120 -0.02355 -0.03465 -0.11445 D54 2.17365 0.00033 0.00904 -0.00740 0.00163 2.17528 Item Value Threshold Converged? Maximum Force 0.012218 0.000450 NO RMS Force 0.003315 0.000300 NO Maximum Displacement 0.044396 0.001800 NO RMS Displacement 0.013604 0.001200 NO Predicted change in Energy=-2.383382D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.501798 -1.411204 0.533613 2 6 0 -1.076216 -1.411233 0.533555 3 6 0 -0.376489 -0.210898 0.533640 4 6 0 -1.093244 1.005350 0.533811 5 6 0 -2.484739 1.005366 0.533898 6 6 0 -3.201518 -0.210871 0.533793 7 6 0 -3.128784 -2.765145 0.533439 8 6 0 -0.449295 -2.765170 0.533412 9 1 0 0.712336 -0.195226 0.533583 10 1 0 -0.542499 1.944866 0.533870 11 1 0 -3.035464 1.944893 0.534031 12 1 0 -4.290341 -0.195176 0.533859 13 1 0 -3.806965 -2.878668 1.412651 14 1 0 0.228745 -2.878882 1.412647 15 1 0 0.228805 -2.878685 -0.345801 16 1 0 -3.806985 -2.878416 -0.345791 17 8 0 -1.789266 -4.660850 -0.718880 18 8 0 -1.789243 -4.661226 1.785159 19 16 0 -1.789262 -3.913062 0.533252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425581 0.000000 3 C 2.440834 1.389396 0.000000 4 C 2.797098 2.416643 1.411736 0.000000 5 C 2.416630 2.797121 2.433931 1.391495 0.000000 6 C 1.389391 2.440855 2.825029 2.433929 1.411738 7 C 1.492069 2.458885 3.754904 4.284864 3.825121 8 C 2.458860 1.492038 2.555309 3.825114 4.284854 9 H 3.436460 2.162774 1.088937 2.168295 3.415071 10 H 3.886137 3.398272 2.162147 1.089041 2.157535 11 H 3.398262 3.886159 3.423096 2.157535 1.089041 12 H 2.162779 3.436480 3.913884 3.415068 2.168294 13 H 2.151655 3.222292 4.433714 4.818945 4.195975 14 H 3.222211 2.151679 2.873517 4.196102 4.818981 15 H 3.222275 2.151688 2.873479 4.196101 4.819029 16 H 2.151645 3.222262 4.433661 4.818893 4.195945 17 O 3.554805 3.554862 4.833923 5.844614 5.844582 18 O 3.554820 3.554909 4.834004 5.844688 5.844624 19 S 2.601346 2.601458 3.962568 4.967416 4.967356 6 7 8 9 10 6 C 0.000000 7 C 2.555310 0.000000 8 C 3.754887 2.679489 0.000000 9 H 3.913885 4.621546 2.820284 0.000000 10 H 3.423096 5.373368 4.710959 2.480848 0.000000 11 H 2.162150 4.710962 5.373357 4.315798 2.492965 12 H 1.088936 2.820276 4.621526 5.002677 4.315797 13 H 2.873342 1.116168 3.472735 5.328949 5.890286 14 H 4.433664 3.472600 1.116120 2.865070 4.963428 15 H 4.433738 3.472659 1.116119 2.864973 4.963404 16 H 2.873335 1.116169 3.472737 5.328890 5.890223 17 O 4.833834 2.637481 2.637681 5.269580 6.838077 18 O 4.833849 2.637479 2.637680 5.269677 6.838169 19 S 3.962409 1.764096 1.764417 4.481104 5.989135 11 12 13 14 15 11 H 0.000000 12 H 2.480849 0.000000 13 H 4.963257 2.864796 0.000000 14 H 5.890317 5.328854 4.035711 0.000000 15 H 5.890370 5.328949 4.402226 1.758448 0.000000 16 H 4.963229 2.864821 1.758442 4.402184 4.035790 17 O 6.838028 5.269438 3.433760 3.433830 2.718071 18 O 6.838070 5.269426 2.717992 2.718049 3.433797 19 S 5.989045 4.480856 2.431963 2.432122 2.432131 16 17 18 19 16 H 0.000000 17 O 2.717987 0.000000 18 O 3.433751 2.504039 0.000000 19 S 2.431957 1.458431 1.458431 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.699931 -0.712737 -0.000132 2 6 0 0.699990 0.712845 -0.000075 3 6 0 1.900366 1.412499 -0.000159 4 6 0 3.116572 0.695669 -0.000331 5 6 0 3.116502 -0.695826 -0.000417 6 6 0 1.900221 -1.412530 -0.000313 7 6 0 -0.654048 -1.339641 0.000041 8 6 0 -0.653910 1.339849 0.000068 9 1 0 1.916106 2.501323 -0.000103 10 1 0 4.056121 1.246357 -0.000390 11 1 0 4.055995 -1.246608 -0.000551 12 1 0 1.915850 -2.501354 -0.000379 13 1 0 -0.767612 -2.017815 -0.879171 14 1 0 -0.767580 2.017896 -0.879167 15 1 0 -0.767383 2.017955 0.879281 16 1 0 -0.767361 -2.017834 0.879272 17 8 0 -2.549671 -0.000007 1.252361 18 8 0 -2.550047 0.000017 -1.251679 19 16 0 -1.801883 -0.000048 0.000229 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5244486 0.6744341 0.5994953 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 340.7225978470 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Tutorial\Third section\DA\Wednesday Fresh Start\DA\cheletropic_product_initial_minimisation_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000001 -0.000001 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) = -0.100923835542 A.U. after 16 cycles NFock= 15 Conv=0.67D-08 -V/T= 0.9971 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 0.003018460 0.000615108 -0.000000918 2 6 -0.003015646 0.000619359 0.000000410 3 6 -0.002857310 0.004185324 0.000001783 4 6 0.002318246 -0.004573986 -0.000001137 5 6 -0.002318685 -0.004574236 -0.000001518 6 6 0.002858420 0.004188756 0.000001056 7 6 -0.007909994 0.006643281 0.000001227 8 6 0.007797586 0.006553952 0.000000663 9 1 -0.000619384 -0.000518683 -0.000000092 10 1 -0.000194596 0.000103844 0.000000419 11 1 0.000194469 0.000103745 0.000000431 12 1 0.000619457 -0.000518632 -0.000000553 13 1 0.001537885 -0.001682779 -0.001985012 14 1 -0.001530565 -0.001679009 -0.001978829 15 1 -0.001531550 -0.001679598 0.001978180 16 1 0.001537303 -0.001683469 0.001984664 17 8 -0.000001449 0.005511014 0.008263606 18 8 -0.000001356 0.005513486 -0.008261786 19 16 0.000098708 -0.017127477 -0.000002594 ------------------------------------------------------------------- Cartesian Forces: Max 0.017127477 RMS 0.003888638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009920383 RMS 0.001767346 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 DE= -2.76D-03 DEPred=-2.38D-03 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.65D-01 DXNew= 1.4270D+00 4.9408D-01 Trust test= 1.16D+00 RLast= 1.65D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01621 0.01687 0.02012 0.02085 0.02128 Eigenvalues --- 0.02135 0.02189 0.02224 0.02240 0.04427 Eigenvalues --- 0.05701 0.06859 0.07610 0.08145 0.08307 Eigenvalues --- 0.09048 0.09659 0.09895 0.12155 0.12363 Eigenvalues --- 0.12440 0.15440 0.16000 0.16000 0.16002 Eigenvalues --- 0.16082 0.20833 0.22000 0.22614 0.24099 Eigenvalues --- 0.24662 0.31796 0.33654 0.33687 0.33804 Eigenvalues --- 0.33912 0.35284 0.37119 0.37230 0.37230 Eigenvalues --- 0.37230 0.38359 0.41952 0.45128 0.47137 Eigenvalues --- 0.47668 0.52538 0.56541 1.11877 1.83476 Eigenvalues --- 1.88566 RFO step: Lambda=-6.40639746D-04 EMin= 1.62080319D-02 Quartic linear search produced a step of 0.21337. Iteration 1 RMS(Cart)= 0.00619525 RMS(Int)= 0.00012094 Iteration 2 RMS(Cart)= 0.00007705 RMS(Int)= 0.00010079 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69396 -0.00171 -0.00037 -0.00908 -0.00941 2.68455 R2 2.62557 -0.00111 0.00608 -0.00543 0.00065 2.62622 R3 2.81960 0.00073 -0.00585 0.00218 -0.00366 2.81595 R4 2.62558 -0.00111 0.00608 -0.00544 0.00064 2.62622 R5 2.81954 0.00074 -0.00586 0.00218 -0.00366 2.81588 R6 2.66780 -0.00519 0.00055 -0.01396 -0.01341 2.65439 R7 2.05779 -0.00063 0.00015 -0.00257 -0.00242 2.05537 R8 2.62954 -0.00052 0.00222 -0.00232 -0.00011 2.62944 R9 2.05799 -0.00001 -0.00041 -0.00019 -0.00060 2.05739 R10 2.66780 -0.00519 0.00055 -0.01396 -0.01341 2.65439 R11 2.05799 -0.00001 -0.00041 -0.00019 -0.00060 2.05739 R12 2.05779 -0.00063 0.00015 -0.00257 -0.00242 2.05537 R13 2.10925 -0.00233 -0.00478 -0.00545 -0.01022 2.09903 R14 2.10925 -0.00233 -0.00478 -0.00545 -0.01022 2.09903 R15 3.33366 0.00405 0.00919 0.00696 0.01612 3.34978 R16 2.10916 -0.00232 -0.00477 -0.00542 -0.01019 2.09897 R17 2.10916 -0.00232 -0.00477 -0.00542 -0.01019 2.09897 R18 3.33426 0.00393 0.00916 0.00685 0.01598 3.35025 R19 2.75604 -0.00992 0.00214 -0.00484 -0.00270 2.75333 R20 2.75604 -0.00992 0.00214 -0.00484 -0.00270 2.75333 A1 2.09860 -0.00050 -0.00025 -0.00096 -0.00122 2.09738 A2 2.00446 0.00124 0.00411 0.00350 0.00762 2.01207 A3 2.18013 -0.00073 -0.00385 -0.00254 -0.00640 2.17374 A4 2.09856 -0.00051 -0.00025 -0.00096 -0.00121 2.09735 A5 2.00446 0.00125 0.00410 0.00350 0.00762 2.01208 A6 2.18017 -0.00074 -0.00385 -0.00255 -0.00641 2.17376 A7 2.08128 0.00036 -0.00015 0.00148 0.00133 2.08262 A8 2.11297 -0.00070 0.00113 -0.00506 -0.00393 2.10904 A9 2.08893 0.00034 -0.00098 0.00358 0.00259 2.09152 A10 2.10333 0.00015 0.00040 -0.00052 -0.00012 2.10321 A11 2.07885 0.00015 -0.00060 0.00199 0.00139 2.08025 A12 2.10100 -0.00030 0.00020 -0.00147 -0.00127 2.09972 A13 2.10333 0.00015 0.00040 -0.00052 -0.00012 2.10321 A14 2.10100 -0.00030 0.00019 -0.00147 -0.00128 2.09972 A15 2.07886 0.00015 -0.00060 0.00199 0.00140 2.08025 A16 2.08127 0.00036 -0.00015 0.00148 0.00134 2.08260 A17 2.11299 -0.00070 0.00113 -0.00506 -0.00393 2.10906 A18 2.08893 0.00035 -0.00098 0.00357 0.00260 2.09152 A19 1.92572 0.00151 0.00663 0.01256 0.01905 1.94477 A20 1.92571 0.00151 0.00663 0.01256 0.01905 1.94476 A21 1.84564 -0.00107 -0.00460 -0.00355 -0.00809 1.83755 A22 1.81418 -0.00006 -0.00232 0.00081 -0.00207 1.81211 A23 1.97715 -0.00085 -0.00267 -0.01048 -0.01312 1.96403 A24 1.97715 -0.00085 -0.00267 -0.01048 -0.01312 1.96403 A25 1.92584 0.00150 0.00662 0.01252 0.01901 1.94485 A26 1.92586 0.00150 0.00662 0.01253 0.01901 1.94487 A27 1.84550 -0.00105 -0.00458 -0.00353 -0.00805 1.83745 A28 1.81430 -0.00006 -0.00232 0.00079 -0.00209 1.81220 A29 1.97702 -0.00085 -0.00267 -0.01046 -0.01309 1.96393 A30 1.97704 -0.00085 -0.00267 -0.01046 -0.01309 1.96394 A31 1.72473 -0.00037 0.00097 0.00008 0.00091 1.72564 A32 1.91105 -0.00002 -0.00298 -0.00106 -0.00402 1.90704 A33 1.91105 -0.00002 -0.00298 -0.00105 -0.00401 1.90704 A34 1.91097 -0.00002 -0.00297 -0.00104 -0.00399 1.90698 A35 1.91097 -0.00002 -0.00297 -0.00105 -0.00400 1.90698 A36 2.06456 0.00032 0.00938 0.00349 0.01287 2.07743 D1 -0.00003 0.00000 0.00002 0.00002 0.00004 0.00000 D2 3.14155 0.00000 0.00001 0.00001 0.00002 3.14158 D3 3.14154 0.00000 0.00001 0.00003 0.00004 3.14158 D4 -0.00006 0.00000 0.00000 0.00002 0.00003 -0.00003 D5 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 D6 -3.14157 0.00000 -0.00002 -0.00001 -0.00003 3.14159 D7 -3.14155 0.00000 -0.00001 -0.00001 -0.00002 -3.14158 D8 0.00004 0.00000 -0.00001 -0.00002 -0.00003 0.00001 D9 2.14421 -0.00083 -0.00220 -0.00772 -0.01013 2.13408 D10 -2.14415 0.00083 0.00220 0.00768 0.01009 -2.13406 D11 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D12 -0.99741 -0.00083 -0.00221 -0.00770 -0.01012 -1.00753 D13 0.99742 0.00083 0.00219 0.00769 0.01010 1.00752 D14 3.14159 0.00000 -0.00001 -0.00001 -0.00001 3.14158 D15 0.00002 0.00000 -0.00001 -0.00002 -0.00003 -0.00001 D16 -3.14158 0.00000 -0.00001 -0.00001 -0.00002 3.14159 D17 -3.14156 0.00000 0.00000 -0.00001 -0.00001 -3.14157 D18 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 D19 -2.14395 0.00082 0.00220 0.00765 0.01006 -2.13389 D20 2.14411 -0.00082 -0.00220 -0.00769 -0.01010 2.13401 D21 0.00007 0.00000 0.00000 -0.00002 -0.00002 0.00005 D22 0.99764 0.00082 0.00218 0.00765 0.01005 1.00768 D23 -0.99749 -0.00082 -0.00221 -0.00769 -0.01011 -1.00761 D24 -3.14153 0.00000 -0.00002 -0.00002 -0.00003 -3.14157 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D26 -3.14158 0.00000 0.00000 -0.00001 0.00000 -3.14159 D27 -3.14158 0.00000 0.00000 -0.00001 0.00000 -3.14159 D28 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D29 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D30 3.14159 0.00000 0.00001 -0.00001 0.00000 3.14159 D31 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D32 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 D33 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 D34 -3.14159 0.00000 0.00001 -0.00001 0.00000 -3.14159 D35 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D36 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 D37 0.00002 0.00000 0.00000 0.00000 0.00001 0.00002 D38 -1.99665 0.00020 0.00386 0.00147 0.00534 -1.99130 D39 1.99668 -0.00020 -0.00386 -0.00147 -0.00534 1.99134 D40 -2.11111 -0.00065 -0.00352 -0.00699 -0.01047 -2.12157 D41 2.17541 -0.00045 0.00034 -0.00552 -0.00513 2.17028 D42 -0.11444 -0.00085 -0.00739 -0.00846 -0.01581 -0.13025 D43 2.11112 0.00065 0.00352 0.00700 0.01047 2.12159 D44 0.11446 0.00085 0.00739 0.00847 0.01581 0.13027 D45 -2.17540 0.00045 -0.00034 0.00552 0.00513 -2.17027 D46 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00004 D47 1.99668 -0.00020 -0.00387 -0.00148 -0.00535 1.99133 D48 -1.99677 0.00020 0.00387 0.00149 0.00536 -1.99141 D49 2.11106 0.00065 0.00352 0.00699 0.01047 2.12153 D50 -2.17540 0.00045 -0.00035 0.00551 0.00511 -2.17029 D51 0.11433 0.00085 0.00739 0.00847 0.01582 0.13016 D52 -2.11118 -0.00065 -0.00352 -0.00698 -0.01046 -2.12164 D53 -0.11445 -0.00085 -0.00739 -0.00846 -0.01582 -0.13027 D54 2.17528 -0.00045 0.00035 -0.00550 -0.00510 2.17018 Item Value Threshold Converged? Maximum Force 0.009920 0.000450 NO RMS Force 0.001767 0.000300 NO Maximum Displacement 0.022623 0.001800 NO RMS Displacement 0.006182 0.001200 NO Predicted change in Energy=-4.015518D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.499321 -1.409687 0.533606 2 6 0 -1.078719 -1.409722 0.533548 3 6 0 -0.380270 -0.208250 0.533661 4 6 0 -1.093268 1.001977 0.533826 5 6 0 -2.484706 1.002002 0.533883 6 6 0 -3.197744 -0.208201 0.533770 7 6 0 -3.135780 -2.757062 0.533455 8 6 0 -0.442336 -2.757097 0.533393 9 1 0 0.707314 -0.195557 0.533625 10 1 0 -0.543873 1.941916 0.533909 11 1 0 -3.034066 1.941961 0.534012 12 1 0 -4.285326 -0.195472 0.533811 13 1 0 -3.808279 -2.888268 1.407706 14 1 0 0.230075 -2.888450 1.407651 15 1 0 0.230105 -2.888257 -0.340868 16 1 0 -3.808326 -2.888031 -0.340797 17 8 0 -1.789268 -4.648889 -0.722429 18 8 0 -1.789202 -4.649255 1.788725 19 16 0 -1.789234 -3.909896 0.533255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420602 0.000000 3 C 2.435945 1.389736 0.000000 4 C 2.791613 2.411742 1.404641 0.000000 5 C 2.411733 2.791632 2.427625 1.391438 0.000000 6 C 1.389734 2.435964 2.817475 2.427622 1.404641 7 C 1.490134 2.459029 3.753569 4.278110 3.815030 8 C 2.459004 1.490101 2.549602 3.815016 4.278095 9 H 3.428793 2.159655 1.087657 2.162448 3.409272 10 H 3.880337 3.394044 2.156381 1.088724 2.156449 11 H 3.394038 3.880355 3.415559 2.156448 1.088724 12 H 2.159660 3.428809 3.905077 3.409269 2.162447 13 H 2.159542 3.225019 4.438208 4.823790 4.201144 14 H 3.224950 2.159545 2.884416 4.201218 4.823808 15 H 3.225003 2.159558 2.884406 4.201229 4.823847 16 H 2.159532 3.225002 4.438184 4.823761 4.201118 17 O 3.546016 3.546063 4.825175 5.830512 5.830482 18 O 3.546039 3.546100 4.825225 5.830567 5.830528 19 S 2.599090 2.599174 3.960728 4.960933 4.960889 6 7 8 9 10 6 C 0.000000 7 C 2.549614 0.000000 8 C 3.753551 2.693444 0.000000 9 H 3.905078 4.618515 2.807700 0.000000 10 H 3.415558 5.366411 4.700109 2.476743 0.000000 11 H 2.156383 4.700123 5.366396 4.308933 2.490193 12 H 1.087656 2.807703 4.618495 4.992639 4.308932 13 H 2.884315 1.110759 3.480115 5.329661 5.894959 14 H 4.438170 3.480009 1.110728 2.871124 4.969392 15 H 4.438225 3.480063 1.110726 2.871080 4.969391 16 H 2.884296 1.110760 3.480121 5.329638 5.894926 17 O 4.825096 2.639953 2.640113 5.257638 6.824082 18 O 4.825128 2.639956 2.640108 5.257689 6.824143 19 S 3.960611 1.772628 1.772874 4.475385 5.982861 11 12 13 14 15 11 H 0.000000 12 H 2.476746 0.000000 13 H 4.969291 2.870961 0.000000 14 H 5.894975 5.329594 4.038354 0.000000 15 H 5.895018 5.329659 4.400688 1.748519 0.000000 16 H 4.969265 2.870948 1.748503 4.400654 4.038432 17 O 6.824036 5.257505 3.422524 3.422592 2.706157 18 O 6.824083 5.257530 2.706090 2.706128 3.422555 19 S 5.982795 4.475200 2.425887 2.426011 2.426019 16 17 18 19 16 H 0.000000 17 O 2.706078 0.000000 18 O 3.422518 2.511154 0.000000 19 S 2.425883 1.457002 1.457002 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698000 -0.710260 -0.000124 2 6 0 0.698043 0.710342 -0.000067 3 6 0 1.899554 1.408725 -0.000180 4 6 0 3.109741 0.695659 -0.000344 5 6 0 3.109689 -0.695779 -0.000402 6 6 0 1.899447 -1.408750 -0.000289 7 6 0 -0.649411 -1.346644 0.000026 8 6 0 -0.649296 1.346800 0.000088 9 1 0 1.912307 2.496307 -0.000143 10 1 0 4.049710 1.245002 -0.000428 11 1 0 4.049618 -1.245191 -0.000531 12 1 0 1.912115 -2.496332 -0.000330 13 1 0 -0.780654 -2.019136 -0.874225 14 1 0 -0.780613 2.019218 -0.874170 15 1 0 -0.780419 2.019248 0.874349 16 1 0 -0.780417 -2.019184 0.874278 17 8 0 -2.541163 -0.000028 1.255911 18 8 0 -2.541529 0.000038 -1.255243 19 16 0 -1.802170 -0.000035 0.000226 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5203899 0.6766460 0.6013697 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 340.9531608708 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Tutorial\Third section\DA\Wednesday Fresh Start\DA\cheletropic_product_initial_minimisation_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000001 -0.000002 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) = -0.101385143854 A.U. after 15 cycles NFock= 14 Conv=0.76D-08 -V/T= 0.9971 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 0.000270576 -0.000819507 -0.000001228 2 6 -0.000273085 -0.000813148 0.000001484 3 6 0.000324678 0.001919999 -0.000000045 4 6 0.002483791 -0.000223847 0.000000062 5 6 -0.002483326 -0.000223481 -0.000000374 6 6 -0.000322872 0.001919153 0.000000501 7 6 -0.002179165 0.001125531 -0.000000505 8 6 0.002099543 0.001054772 0.000000530 9 1 0.000434771 -0.000495345 -0.000000218 10 1 -0.000063579 0.000636382 0.000000146 11 1 0.000063312 0.000636300 0.000000157 12 1 -0.000434961 -0.000495343 0.000000056 13 1 0.000121080 -0.000260891 0.000083551 14 1 -0.000116049 -0.000259497 0.000086265 15 1 -0.000116884 -0.000259048 -0.000086752 16 1 0.000120522 -0.000261382 -0.000083254 17 8 -0.000000476 0.004255578 0.008483523 18 8 -0.000001138 0.004258070 -0.008482151 19 16 0.000073261 -0.011694296 -0.000001749 ------------------------------------------------------------------- Cartesian Forces: Max 0.011694296 RMS 0.002485026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009469770 RMS 0.001381999 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 6 DE= -4.61D-04 DEPred=-4.02D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 8.17D-02 DXNew= 1.4270D+00 2.4500D-01 Trust test= 1.15D+00 RLast= 8.17D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01619 0.01688 0.02006 0.02085 0.02128 Eigenvalues --- 0.02134 0.02188 0.02224 0.02240 0.04417 Eigenvalues --- 0.05689 0.06853 0.07053 0.07943 0.08062 Eigenvalues --- 0.09063 0.09610 0.09890 0.12105 0.12361 Eigenvalues --- 0.12427 0.15426 0.16000 0.16000 0.16009 Eigenvalues --- 0.16021 0.21174 0.22000 0.22658 0.24104 Eigenvalues --- 0.24663 0.30706 0.33654 0.33670 0.33804 Eigenvalues --- 0.33938 0.35304 0.36772 0.37230 0.37230 Eigenvalues --- 0.37230 0.38265 0.41936 0.44949 0.46401 Eigenvalues --- 0.47663 0.52778 0.62838 1.11905 1.68279 Eigenvalues --- 1.88566 RFO step: Lambda=-1.80504173D-04 EMin= 1.61905514D-02 Quartic linear search produced a step of 0.16419. Iteration 1 RMS(Cart)= 0.00258176 RMS(Int)= 0.00001981 Iteration 2 RMS(Cart)= 0.00000800 RMS(Int)= 0.00001839 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001839 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68455 0.00090 -0.00154 0.00061 -0.00093 2.68362 R2 2.62622 0.00192 0.00011 0.00439 0.00450 2.63071 R3 2.81595 0.00114 -0.00060 0.00100 0.00040 2.81635 R4 2.62622 0.00192 0.00011 0.00440 0.00450 2.63072 R5 2.81588 0.00115 -0.00060 0.00102 0.00042 2.81630 R6 2.65439 0.00041 -0.00220 0.00072 -0.00148 2.65291 R7 2.05537 0.00043 -0.00040 0.00131 0.00091 2.05629 R8 2.62944 0.00252 -0.00002 0.00611 0.00610 2.63553 R9 2.05739 0.00052 -0.00010 0.00163 0.00153 2.05892 R10 2.65439 0.00041 -0.00220 0.00072 -0.00148 2.65291 R11 2.05739 0.00052 -0.00010 0.00163 0.00153 2.05892 R12 2.05537 0.00043 -0.00040 0.00131 0.00091 2.05628 R13 2.09903 0.00002 -0.00168 -0.00111 -0.00279 2.09624 R14 2.09903 0.00002 -0.00168 -0.00111 -0.00279 2.09624 R15 3.34978 0.00213 0.00265 0.00260 0.00524 3.35503 R16 2.09897 0.00003 -0.00167 -0.00110 -0.00277 2.09620 R17 2.09897 0.00003 -0.00167 -0.00110 -0.00277 2.09620 R18 3.35025 0.00204 0.00262 0.00251 0.00513 3.35538 R19 2.75333 -0.00947 -0.00044 -0.00573 -0.00617 2.74716 R20 2.75333 -0.00947 -0.00044 -0.00573 -0.00617 2.74717 A1 2.09738 -0.00009 -0.00020 -0.00020 -0.00040 2.09697 A2 2.01207 0.00004 0.00125 0.00037 0.00162 2.01369 A3 2.17374 0.00004 -0.00105 -0.00017 -0.00122 2.17252 A4 2.09735 -0.00009 -0.00020 -0.00020 -0.00040 2.09695 A5 2.01208 0.00005 0.00125 0.00037 0.00162 2.01370 A6 2.17376 0.00004 -0.00105 -0.00017 -0.00122 2.17254 A7 2.08262 0.00019 0.00022 0.00080 0.00102 2.08363 A8 2.10904 -0.00061 -0.00065 -0.00405 -0.00469 2.10435 A9 2.09152 0.00042 0.00043 0.00325 0.00367 2.09520 A10 2.10321 -0.00011 -0.00002 -0.00060 -0.00062 2.10259 A11 2.08025 0.00044 0.00023 0.00298 0.00321 2.08345 A12 2.09972 -0.00033 -0.00021 -0.00238 -0.00259 2.09714 A13 2.10321 -0.00011 -0.00002 -0.00060 -0.00062 2.10259 A14 2.09972 -0.00033 -0.00021 -0.00238 -0.00259 2.09714 A15 2.08025 0.00044 0.00023 0.00297 0.00320 2.08346 A16 2.08260 0.00019 0.00022 0.00080 0.00102 2.08363 A17 2.10906 -0.00061 -0.00065 -0.00405 -0.00470 2.10436 A18 2.09152 0.00042 0.00043 0.00325 0.00367 2.09520 A19 1.94477 0.00009 0.00313 0.00250 0.00561 1.95038 A20 1.94476 0.00009 0.00313 0.00251 0.00561 1.95037 A21 1.83755 0.00019 -0.00133 -0.00027 -0.00158 1.83596 A22 1.81211 0.00013 -0.00034 0.00069 0.00025 1.81235 A23 1.96403 -0.00025 -0.00215 -0.00267 -0.00483 1.95921 A24 1.96403 -0.00025 -0.00215 -0.00267 -0.00482 1.95920 A25 1.94485 0.00008 0.00312 0.00249 0.00558 1.95043 A26 1.94487 0.00008 0.00312 0.00248 0.00558 1.95045 A27 1.83745 0.00020 -0.00132 -0.00025 -0.00156 1.83589 A28 1.81220 0.00013 -0.00034 0.00068 0.00023 1.81243 A29 1.96393 -0.00025 -0.00215 -0.00265 -0.00480 1.95913 A30 1.96394 -0.00025 -0.00215 -0.00265 -0.00480 1.95914 A31 1.72564 -0.00048 0.00015 -0.00023 -0.00010 1.72554 A32 1.90704 0.00027 -0.00066 0.00061 -0.00005 1.90699 A33 1.90704 0.00027 -0.00066 0.00061 -0.00004 1.90700 A34 1.90698 0.00027 -0.00066 0.00062 -0.00003 1.90695 A35 1.90698 0.00027 -0.00066 0.00062 -0.00003 1.90694 A36 2.07743 -0.00057 0.00211 -0.00192 0.00020 2.07763 D1 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 D2 3.14158 0.00000 0.00000 0.00000 0.00001 3.14158 D3 3.14158 0.00000 0.00001 0.00000 0.00001 3.14159 D4 -0.00003 0.00000 0.00000 0.00001 0.00002 -0.00002 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D8 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D9 2.13408 -0.00013 -0.00166 -0.00200 -0.00370 2.13038 D10 -2.13406 0.00013 0.00166 0.00198 0.00367 -2.13039 D11 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D12 -1.00753 -0.00013 -0.00166 -0.00199 -0.00369 -1.01122 D13 1.00752 0.00013 0.00166 0.00199 0.00368 1.01120 D14 3.14158 0.00000 0.00000 0.00000 0.00000 3.14157 D15 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00001 0.00000 3.14159 D17 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D18 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D19 -2.13389 0.00013 0.00165 0.00195 0.00364 -2.13025 D20 2.13401 -0.00013 -0.00166 -0.00198 -0.00367 2.13034 D21 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00003 D22 1.00768 0.00013 0.00165 0.00196 0.00365 1.01133 D23 -1.00761 -0.00013 -0.00166 -0.00197 -0.00366 -1.01127 D24 -3.14157 0.00000 -0.00001 0.00000 -0.00001 -3.14157 D25 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 D26 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D27 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D28 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D35 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 D38 -1.99130 -0.00017 0.00088 -0.00078 0.00010 -1.99121 D39 1.99134 0.00017 -0.00088 0.00079 -0.00009 1.99125 D40 -2.12157 -0.00009 -0.00172 -0.00136 -0.00306 -2.12464 D41 2.17028 -0.00026 -0.00084 -0.00214 -0.00297 2.16731 D42 -0.13025 0.00008 -0.00260 -0.00057 -0.00316 -0.13341 D43 2.12159 0.00009 0.00172 0.00137 0.00307 2.12467 D44 0.13027 -0.00008 0.00260 0.00058 0.00317 0.13343 D45 -2.17027 0.00026 0.00084 0.00215 0.00298 -2.16729 D46 -0.00004 0.00000 0.00000 0.00000 0.00001 -0.00003 D47 1.99133 0.00017 -0.00088 0.00078 -0.00010 1.99123 D48 -1.99141 -0.00017 0.00088 -0.00077 0.00011 -1.99130 D49 2.12153 0.00009 0.00172 0.00137 0.00307 2.12460 D50 -2.17029 0.00026 0.00084 0.00214 0.00297 -2.16732 D51 0.13016 -0.00008 0.00260 0.00059 0.00318 0.13333 D52 -2.12164 -0.00009 -0.00172 -0.00135 -0.00306 -2.12470 D53 -0.13027 0.00008 -0.00260 -0.00058 -0.00317 -0.13343 D54 2.17018 -0.00026 -0.00084 -0.00213 -0.00296 2.16722 Item Value Threshold Converged? Maximum Force 0.009470 0.000450 NO RMS Force 0.001382 0.000300 NO Maximum Displacement 0.008982 0.001800 NO RMS Displacement 0.002580 0.001200 NO Predicted change in Energy=-9.964848D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.499085 -1.409411 0.533601 2 6 0 -1.078977 -1.409451 0.533552 3 6 0 -0.379806 -0.205645 0.533669 4 6 0 -1.091652 1.004351 0.533832 5 6 0 -2.486315 1.004383 0.533879 6 6 0 -3.198214 -0.205584 0.533761 7 6 0 -3.137821 -2.755944 0.533459 8 6 0 -0.440320 -2.755995 0.533388 9 1 0 0.708304 -0.197622 0.533636 10 1 0 -0.544280 1.946405 0.533923 11 1 0 -3.033645 1.946460 0.534006 12 1 0 -4.286322 -0.197514 0.533794 13 1 0 -3.808105 -2.893011 1.406636 14 1 0 0.229911 -2.893183 1.406564 15 1 0 0.229925 -2.892986 -0.339804 16 1 0 -3.808164 -2.892784 -0.339711 17 8 0 -1.789261 -4.647853 -0.719686 18 8 0 -1.789182 -4.648215 1.785986 19 16 0 -1.789214 -3.910637 0.533256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420108 0.000000 3 C 2.437294 1.392117 0.000000 4 C 2.794122 2.413836 1.403858 0.000000 5 C 2.413828 2.794136 2.429311 1.394663 0.000000 6 C 1.392114 2.437307 2.818408 2.429310 1.403858 7 C 1.490347 2.460058 3.756418 4.280961 3.816349 8 C 2.460041 1.490323 2.551068 3.816339 4.280951 9 H 3.428670 2.159376 1.088139 2.164390 3.413270 10 H 3.883654 3.398187 2.158326 1.089533 2.158451 11 H 3.398180 3.883667 3.416785 2.158450 1.089532 12 H 2.159377 3.428681 3.906525 3.413268 2.164389 13 H 2.162589 3.226665 4.442662 4.830149 4.206960 14 H 3.226617 2.162590 2.890772 4.207014 4.830164 15 H 3.226659 2.162602 2.890766 4.207023 4.830193 16 H 2.162581 3.226659 4.442652 4.830132 4.206941 17 O 3.544303 3.544341 4.826042 5.831413 5.831387 18 O 3.544330 3.544372 4.826082 5.831461 5.831434 19 S 2.600009 2.600071 3.964013 4.964243 4.964209 6 7 8 9 10 6 C 0.000000 7 C 2.551075 0.000000 8 C 3.756405 2.697501 0.000000 9 H 3.906526 4.619274 2.804392 0.000000 10 H 3.416785 5.370153 4.703549 2.483107 0.000000 11 H 2.158327 4.703558 5.370142 4.312688 2.489365 12 H 1.088138 2.804392 4.619259 4.994626 4.312687 13 H 2.890700 1.109282 3.481854 5.331530 5.902045 14 H 4.442636 3.481776 1.109263 2.873484 4.978201 15 H 4.442678 3.481822 1.109261 2.873453 4.978202 16 H 2.890681 1.109284 3.481866 5.331522 5.902027 17 O 4.825975 2.639755 2.639880 5.254827 6.826841 18 O 4.826014 2.639761 2.639872 5.254864 6.826892 19 S 3.963925 1.775403 1.775588 4.474828 5.987888 11 12 13 14 15 11 H 0.000000 12 H 2.483108 0.000000 13 H 4.978128 2.873369 0.000000 14 H 5.902059 5.331483 4.038016 0.000000 15 H 5.902091 5.331532 4.399516 1.746367 0.000000 16 H 4.978107 2.873347 1.746347 4.399491 4.038089 17 O 6.826800 5.254716 3.417081 3.417142 2.702033 18 O 6.826850 5.254753 2.701980 2.702005 3.417104 19 S 5.987838 4.474688 2.423690 2.423787 2.423793 16 17 18 19 16 H 0.000000 17 O 2.701966 0.000000 18 O 3.417077 2.505672 0.000000 19 S 2.423687 1.453737 1.453737 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.697516 -0.710024 -0.000119 2 6 0 0.697548 0.710084 -0.000070 3 6 0 1.901390 1.409194 -0.000187 4 6 0 3.111350 0.697287 -0.000350 5 6 0 3.111310 -0.697377 -0.000397 6 6 0 1.901308 -1.409214 -0.000279 7 6 0 -0.649049 -1.348692 0.000023 8 6 0 -0.648964 1.348809 0.000093 9 1 0 1.909468 2.497304 -0.000154 10 1 0 4.053431 1.244611 -0.000441 11 1 0 4.053360 -1.244754 -0.000524 12 1 0 1.909322 -2.497322 -0.000313 13 1 0 -0.786151 -2.018969 -0.873154 14 1 0 -0.786118 2.019047 -0.873082 15 1 0 -0.785921 2.019061 0.873285 16 1 0 -0.785923 -2.019028 0.873192 17 8 0 -2.540890 -0.000036 1.253168 18 8 0 -2.541252 0.000044 -1.252504 19 16 0 -1.803674 -0.000026 0.000225 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5205671 0.6763202 0.6007972 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 340.9125385370 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Tutorial\Third section\DA\Wednesday Fresh Start\DA\cheletropic_product_initial_minimisation_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000002 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) = -0.101527666770 A.U. after 12 cycles NFock= 11 Conv=0.62D-08 -V/T= 0.9971 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 -0.000031785 0.000165186 -0.000000252 2 6 0.000031259 0.000171496 0.000000641 3 6 -0.000383790 0.000928626 -0.000000010 4 6 0.000609091 -0.000499264 0.000000034 5 6 -0.000608925 -0.000498939 -0.000000254 6 6 0.000384488 0.000929563 0.000000144 7 6 -0.000395428 0.000207350 -0.000000898 8 6 0.000337080 0.000155408 0.000000786 9 1 0.000129897 -0.000183452 -0.000000120 10 1 -0.000214379 0.000054241 0.000000019 11 1 0.000214184 0.000054243 0.000000026 12 1 -0.000130268 -0.000183359 0.000000127 13 1 -0.000277804 0.000231441 0.000582232 14 1 0.000280600 0.000232106 0.000582471 15 1 0.000280099 0.000232851 -0.000583036 16 1 -0.000278152 0.000231104 -0.000581665 17 8 -0.000000149 0.002887514 0.006006755 18 8 -0.000001055 0.002889339 -0.006005841 19 16 0.000055037 -0.008005455 -0.000001160 ------------------------------------------------------------------- Cartesian Forces: Max 0.008005455 RMS 0.001668422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006641392 RMS 0.000941437 Search for a local minimum. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -1.43D-04 DEPred=-9.96D-05 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 2.85D-02 DXNew= 1.4270D+00 8.5415D-02 Trust test= 1.43D+00 RLast= 2.85D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01619 0.01689 0.02004 0.02085 0.02128 Eigenvalues --- 0.02134 0.02187 0.02223 0.02240 0.04413 Eigenvalues --- 0.05684 0.06849 0.07889 0.08031 0.08209 Eigenvalues --- 0.09066 0.09598 0.09897 0.11814 0.12358 Eigenvalues --- 0.12426 0.15207 0.15425 0.16000 0.16000 Eigenvalues --- 0.16039 0.20859 0.22000 0.22617 0.24106 Eigenvalues --- 0.24664 0.28987 0.33654 0.33789 0.33804 Eigenvalues --- 0.33841 0.35310 0.37230 0.37230 0.37230 Eigenvalues --- 0.37880 0.39292 0.41937 0.42855 0.46722 Eigenvalues --- 0.47664 0.53012 0.65839 1.01142 1.11923 Eigenvalues --- 1.88566 RFO step: Lambda=-8.11236357D-05 EMin= 1.61860967D-02 Quartic linear search produced a step of 0.76085. Iteration 1 RMS(Cart)= 0.00185423 RMS(Int)= 0.00000709 Iteration 2 RMS(Cart)= 0.00000311 RMS(Int)= 0.00000635 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000635 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68362 0.00000 -0.00071 -0.00121 -0.00192 2.68170 R2 2.63071 0.00027 0.00342 -0.00015 0.00328 2.63399 R3 2.81635 0.00040 0.00031 -0.00016 0.00015 2.81650 R4 2.63072 0.00027 0.00342 -0.00015 0.00327 2.63399 R5 2.81630 0.00041 0.00032 -0.00015 0.00017 2.81647 R6 2.65291 -0.00052 -0.00113 -0.00304 -0.00416 2.64875 R7 2.05629 0.00013 0.00069 0.00004 0.00073 2.05702 R8 2.63553 0.00013 0.00464 -0.00170 0.00293 2.63847 R9 2.05892 -0.00006 0.00116 -0.00094 0.00022 2.05914 R10 2.65291 -0.00052 -0.00113 -0.00304 -0.00416 2.64875 R11 2.05892 -0.00006 0.00116 -0.00094 0.00022 2.05914 R12 2.05628 0.00013 0.00069 0.00004 0.00073 2.05702 R13 2.09624 0.00060 -0.00212 0.00146 -0.00067 2.09557 R14 2.09624 0.00060 -0.00212 0.00146 -0.00067 2.09558 R15 3.35503 0.00150 0.00399 0.00072 0.00471 3.35973 R16 2.09620 0.00060 -0.00211 0.00146 -0.00064 2.09556 R17 2.09620 0.00060 -0.00211 0.00146 -0.00064 2.09555 R18 3.35538 0.00143 0.00390 0.00065 0.00455 3.35993 R19 2.74716 -0.00664 -0.00469 -0.00441 -0.00910 2.73806 R20 2.74717 -0.00664 -0.00469 -0.00441 -0.00910 2.73806 A1 2.09697 -0.00009 -0.00031 -0.00027 -0.00057 2.09640 A2 2.01369 0.00006 0.00123 -0.00020 0.00103 2.01472 A3 2.17252 0.00003 -0.00092 0.00046 -0.00046 2.17206 A4 2.09695 -0.00009 -0.00030 -0.00026 -0.00056 2.09639 A5 2.01370 0.00007 0.00123 -0.00020 0.00103 2.01473 A6 2.17254 0.00003 -0.00093 0.00046 -0.00047 2.17207 A7 2.08363 0.00004 0.00077 -0.00022 0.00055 2.08419 A8 2.10435 -0.00021 -0.00357 -0.00050 -0.00407 2.10028 A9 2.09520 0.00017 0.00280 0.00072 0.00352 2.09872 A10 2.10259 0.00005 -0.00047 0.00049 0.00001 2.10261 A11 2.08345 0.00019 0.00244 0.00100 0.00344 2.08690 A12 2.09714 -0.00025 -0.00197 -0.00149 -0.00346 2.09368 A13 2.10259 0.00005 -0.00047 0.00049 0.00002 2.10261 A14 2.09714 -0.00024 -0.00197 -0.00149 -0.00346 2.09368 A15 2.08346 0.00019 0.00244 0.00100 0.00344 2.08690 A16 2.08363 0.00004 0.00078 -0.00022 0.00056 2.08418 A17 2.10436 -0.00021 -0.00357 -0.00050 -0.00407 2.10029 A18 2.09520 0.00017 0.00280 0.00072 0.00352 2.09872 A19 1.95038 -0.00028 0.00427 -0.00247 0.00180 1.95218 A20 1.95037 -0.00028 0.00427 -0.00246 0.00180 1.95217 A21 1.83596 0.00029 -0.00120 0.00096 -0.00024 1.83573 A22 1.81235 0.00012 0.00019 0.00090 0.00105 1.81340 A23 1.95921 0.00006 -0.00367 0.00147 -0.00220 1.95700 A24 1.95920 0.00006 -0.00367 0.00147 -0.00220 1.95700 A25 1.95043 -0.00028 0.00425 -0.00248 0.00177 1.95220 A26 1.95045 -0.00028 0.00425 -0.00248 0.00176 1.95221 A27 1.83589 0.00030 -0.00119 0.00098 -0.00020 1.83568 A28 1.81243 0.00013 0.00017 0.00089 0.00102 1.81345 A29 1.95913 0.00006 -0.00365 0.00149 -0.00217 1.95697 A30 1.95914 0.00006 -0.00365 0.00149 -0.00217 1.95697 A31 1.72554 -0.00071 -0.00007 -0.00155 -0.00163 1.72391 A32 1.90699 0.00031 -0.00004 0.00121 0.00118 1.90816 A33 1.90700 0.00031 -0.00003 0.00121 0.00118 1.90817 A34 1.90695 0.00031 -0.00002 0.00122 0.00120 1.90815 A35 1.90694 0.00031 -0.00002 0.00122 0.00120 1.90814 A36 2.07763 -0.00055 0.00015 -0.00302 -0.00288 2.07475 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14158 0.00000 0.00001 0.00000 0.00001 3.14159 D3 3.14159 0.00000 0.00001 0.00000 0.00001 -3.14159 D4 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 -3.14159 0.00000 -0.00001 0.00000 -0.00001 3.14159 D8 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 D9 2.13038 0.00010 -0.00281 0.00100 -0.00182 2.12856 D10 -2.13039 -0.00010 0.00279 -0.00101 0.00180 -2.12859 D11 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 D12 -1.01122 0.00010 -0.00281 0.00100 -0.00181 -1.01303 D13 1.01120 -0.00010 0.00280 -0.00101 0.00180 1.01300 D14 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -3.14158 0.00000 -0.00001 0.00000 -0.00001 -3.14159 D18 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 D19 -2.13025 -0.00010 0.00277 -0.00103 0.00175 -2.12850 D20 2.13034 0.00010 -0.00279 0.00102 -0.00178 2.12855 D21 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00002 D22 1.01133 -0.00010 0.00278 -0.00103 0.00176 1.01309 D23 -1.01127 0.00010 -0.00279 0.00102 -0.00177 -1.01304 D24 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14158 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D35 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D38 -1.99121 -0.00012 0.00007 -0.00105 -0.00097 -1.99218 D39 1.99125 0.00012 -0.00007 0.00105 0.00097 1.99223 D40 -2.12464 0.00012 -0.00233 0.00155 -0.00078 -2.12542 D41 2.16731 0.00000 -0.00226 0.00050 -0.00175 2.16556 D42 -0.13341 0.00024 -0.00240 0.00259 0.00019 -0.13322 D43 2.12467 -0.00012 0.00234 -0.00154 0.00079 2.12546 D44 0.13343 -0.00024 0.00241 -0.00259 -0.00018 0.13325 D45 -2.16729 0.00000 0.00227 -0.00050 0.00177 -2.16552 D46 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00003 D47 1.99123 0.00012 -0.00008 0.00104 0.00096 1.99219 D48 -1.99130 -0.00012 0.00008 -0.00104 -0.00095 -1.99225 D49 2.12460 -0.00012 0.00234 -0.00154 0.00079 2.12539 D50 -2.16732 0.00000 0.00226 -0.00050 0.00175 -2.16557 D51 0.13333 -0.00024 0.00242 -0.00258 -0.00017 0.13317 D52 -2.12470 0.00012 -0.00233 0.00155 -0.00077 -2.12547 D53 -0.13343 0.00024 -0.00241 0.00259 0.00019 -0.13325 D54 2.16722 0.00000 -0.00225 0.00051 -0.00173 2.16549 Item Value Threshold Converged? Maximum Force 0.006641 0.000450 NO RMS Force 0.000941 0.000300 NO Maximum Displacement 0.009847 0.001800 NO RMS Displacement 0.001854 0.001200 NO Predicted change in Energy=-7.317137D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.498593 -1.409164 0.533597 2 6 0 -1.079499 -1.409209 0.533556 3 6 0 -0.380132 -0.203513 0.533676 4 6 0 -1.090872 1.004580 0.533837 5 6 0 -2.487087 1.004621 0.533875 6 6 0 -3.197896 -0.203432 0.533754 7 6 0 -3.138760 -2.755104 0.533461 8 6 0 -0.439417 -2.755175 0.533385 9 1 0 0.708386 -0.199310 0.533646 10 1 0 -0.546697 1.948617 0.533933 11 1 0 -3.031208 1.948688 0.533999 12 1 0 -4.286413 -0.199167 0.533782 13 1 0 -3.807982 -2.893948 1.406724 14 1 0 0.229796 -2.894101 1.406633 15 1 0 0.229793 -2.893897 -0.339894 16 1 0 -3.808053 -2.893729 -0.339785 17 8 0 -1.789244 -4.649068 -0.714475 18 8 0 -1.789159 -4.649425 1.780779 19 16 0 -1.789186 -3.912499 0.533257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419094 0.000000 3 C 2.437513 1.393850 0.000000 4 C 2.794251 2.413816 1.401656 0.000000 5 C 2.413812 2.794258 2.428754 1.396216 0.000000 6 C 1.393848 2.437520 2.817763 2.428754 1.401656 7 C 1.490426 2.460079 3.757745 4.281247 3.815784 8 C 2.460072 1.490413 2.552351 3.815777 4.281240 9 H 3.427603 2.158793 1.088526 2.164874 3.414747 10 H 3.883889 3.399835 2.158566 1.089648 2.157833 11 H 3.399831 3.883896 3.414700 2.157834 1.089647 12 H 2.158794 3.427609 3.906283 3.414746 2.164873 13 H 2.163662 3.226684 4.444188 4.831474 4.207786 14 H 3.226660 2.163659 2.893671 4.207809 4.831479 15 H 3.226687 2.163668 2.893666 4.207813 4.831496 16 H 2.163658 3.226691 4.444192 4.831471 4.207774 17 O 3.543704 3.543728 4.827675 5.831788 5.831772 18 O 3.543735 3.543753 4.827708 5.831831 5.831819 19 S 2.601912 2.601945 3.967620 4.966418 4.966400 6 7 8 9 10 6 C 0.000000 7 C 2.552357 0.000000 8 C 3.757738 2.699343 0.000000 9 H 3.906284 4.618724 2.801767 0.000000 10 H 3.414699 5.370641 4.705016 2.487735 0.000000 11 H 2.158566 4.705022 5.370634 4.312594 2.484511 12 H 1.088526 2.801772 4.618718 4.994799 4.312592 13 H 2.893640 1.108929 3.482701 5.331127 5.903235 14 H 4.444174 3.482659 1.108922 2.872813 4.981613 15 H 4.444200 3.482694 1.108920 2.872790 4.981612 16 H 2.893624 1.108931 3.482719 5.331134 5.903232 17 O 4.827634 2.639249 2.639322 5.253219 6.828756 18 O 4.827677 2.639257 2.639314 5.253246 6.828800 19 S 3.967573 1.777895 1.777997 4.475001 5.991366 11 12 13 14 15 11 H 0.000000 12 H 2.487734 0.000000 13 H 4.981581 2.872763 0.000000 14 H 5.903240 5.331105 4.037777 0.000000 15 H 5.903258 5.331135 4.399352 1.746528 0.000000 16 H 4.981566 2.872737 1.746509 4.399340 4.037845 17 O 6.828730 5.253153 3.413976 3.414020 2.701378 18 O 6.828781 5.253197 2.701345 2.701356 3.413986 19 S 5.991338 4.474928 2.424031 2.424089 2.424091 16 17 18 19 16 H 0.000000 17 O 2.701332 0.000000 18 O 3.413970 2.495254 0.000000 19 S 2.424029 1.448920 1.448921 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.697886 -0.709531 -0.000115 2 6 0 0.697904 0.709563 -0.000074 3 6 0 1.903631 1.408876 -0.000194 4 6 0 3.111692 0.698083 -0.000355 5 6 0 3.111671 -0.698132 -0.000393 6 6 0 1.903587 -1.408887 -0.000272 7 6 0 -0.648082 -1.349639 0.000022 8 6 0 -0.648035 1.349704 0.000097 9 1 0 1.907881 2.497394 -0.000164 10 1 0 4.055753 1.242216 -0.000451 11 1 0 4.055715 -1.242295 -0.000517 12 1 0 1.907805 -2.497405 -0.000300 13 1 0 -0.786955 -2.018855 -0.873242 14 1 0 -0.786931 2.018922 -0.873151 15 1 0 -0.786727 2.018920 0.873376 16 1 0 -0.786737 -2.018926 0.873267 17 8 0 -2.541987 -0.000040 1.247957 18 8 0 -2.542344 0.000045 -1.247297 19 16 0 -1.805417 -0.000014 0.000225 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5253886 0.6761064 0.6003079 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 340.9498412407 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Tutorial\Third section\DA\Wednesday Fresh Start\DA\cheletropic_product_initial_minimisation_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000002 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) = -0.101618357018 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9971 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 -0.000202761 0.000415578 0.000000323 2 6 0.000202497 0.000419357 -0.000000069 3 6 0.000075071 -0.000631966 -0.000000169 4 6 -0.000170783 0.000321460 0.000000072 5 6 0.000170696 0.000321334 0.000000086 6 6 -0.000074783 -0.000631236 -0.000000164 7 6 0.000340926 -0.000284405 -0.000000834 8 6 -0.000372315 -0.000312204 0.000000811 9 1 -0.000031791 0.000063060 0.000000020 10 1 -0.000030612 -0.000094625 -0.000000059 11 1 0.000030619 -0.000094590 -0.000000037 12 1 0.000031639 0.000062936 0.000000122 13 1 -0.000328200 0.000406975 0.000589738 14 1 0.000329085 0.000406775 0.000588500 15 1 0.000328988 0.000407444 -0.000589094 16 1 -0.000328226 0.000406880 -0.000589124 17 8 0.000000018 0.001028422 0.001989700 18 8 -0.000000763 0.001029160 -0.001989381 19 16 0.000030697 -0.003240354 -0.000000442 ------------------------------------------------------------------- Cartesian Forces: Max 0.003240354 RMS 0.000662063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002236293 RMS 0.000370212 Search for a local minimum. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 DE= -9.07D-05 DEPred=-7.32D-05 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 2.20D-02 DXNew= 1.4270D+00 6.5999D-02 Trust test= 1.24D+00 RLast= 2.20D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01618 0.01690 0.02003 0.02085 0.02128 Eigenvalues --- 0.02133 0.02187 0.02222 0.02240 0.04411 Eigenvalues --- 0.05682 0.06850 0.07852 0.08019 0.08383 Eigenvalues --- 0.09066 0.09593 0.09901 0.12358 0.12415 Eigenvalues --- 0.12617 0.14685 0.15415 0.16000 0.16000 Eigenvalues --- 0.16043 0.20996 0.22000 0.22702 0.24109 Eigenvalues --- 0.24665 0.27809 0.33654 0.33804 0.33810 Eigenvalues --- 0.33939 0.35314 0.37230 0.37230 0.37230 Eigenvalues --- 0.37977 0.39282 0.41936 0.44388 0.46970 Eigenvalues --- 0.47663 0.53630 0.66032 0.75526 1.11913 Eigenvalues --- 1.88566 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-2.11149637D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.30843 -0.30843 Iteration 1 RMS(Cart)= 0.00124752 RMS(Int)= 0.00000209 Iteration 2 RMS(Cart)= 0.00000165 RMS(Int)= 0.00000136 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68170 -0.00010 -0.00059 0.00002 -0.00057 2.68113 R2 2.63399 -0.00033 0.00101 -0.00091 0.00010 2.63409 R3 2.81650 -0.00004 0.00005 0.00028 0.00033 2.81682 R4 2.63399 -0.00033 0.00101 -0.00091 0.00010 2.63409 R5 2.81647 -0.00003 0.00005 0.00028 0.00034 2.81681 R6 2.64875 0.00025 -0.00128 0.00101 -0.00027 2.64847 R7 2.05702 -0.00003 0.00023 -0.00014 0.00009 2.05710 R8 2.63847 -0.00010 0.00090 -0.00005 0.00086 2.63932 R9 2.05914 -0.00010 0.00007 -0.00015 -0.00008 2.05906 R10 2.64875 0.00025 -0.00128 0.00101 -0.00027 2.64847 R11 2.05914 -0.00010 0.00007 -0.00015 -0.00008 2.05905 R12 2.05702 -0.00003 0.00023 -0.00014 0.00009 2.05710 R13 2.09557 0.00061 -0.00021 0.00158 0.00137 2.09695 R14 2.09558 0.00061 -0.00021 0.00158 0.00137 2.09695 R15 3.35973 0.00081 0.00145 -0.00044 0.00101 3.36075 R16 2.09556 0.00061 -0.00020 0.00158 0.00138 2.09694 R17 2.09555 0.00061 -0.00020 0.00158 0.00138 2.09693 R18 3.35993 0.00078 0.00140 -0.00046 0.00094 3.36087 R19 2.73806 -0.00224 -0.00281 -0.00086 -0.00367 2.73440 R20 2.73806 -0.00224 -0.00281 -0.00086 -0.00367 2.73440 A1 2.09640 0.00008 -0.00018 0.00034 0.00016 2.09656 A2 2.01472 0.00003 0.00032 -0.00063 -0.00031 2.01441 A3 2.17206 -0.00011 -0.00014 0.00029 0.00015 2.17222 A4 2.09639 0.00008 -0.00017 0.00034 0.00016 2.09655 A5 2.01473 0.00004 0.00032 -0.00063 -0.00031 2.01442 A6 2.17207 -0.00012 -0.00014 0.00029 0.00015 2.17222 A7 2.08419 -0.00003 0.00017 -0.00026 -0.00009 2.08409 A8 2.10028 0.00008 -0.00126 0.00080 -0.00046 2.09982 A9 2.09872 -0.00005 0.00109 -0.00054 0.00055 2.09927 A10 2.10261 -0.00005 0.00000 -0.00007 -0.00007 2.10254 A11 2.08690 0.00000 0.00106 -0.00041 0.00065 2.08755 A12 2.09368 0.00004 -0.00107 0.00048 -0.00058 2.09309 A13 2.10261 -0.00005 0.00000 -0.00007 -0.00007 2.10254 A14 2.09368 0.00005 -0.00107 0.00048 -0.00058 2.09310 A15 2.08690 0.00000 0.00106 -0.00041 0.00065 2.08755 A16 2.08418 -0.00003 0.00017 -0.00026 -0.00009 2.08409 A17 2.10029 0.00008 -0.00126 0.00080 -0.00046 2.09983 A18 2.09872 -0.00005 0.00109 -0.00054 0.00055 2.09927 A19 1.95218 -0.00036 0.00055 -0.00309 -0.00254 1.94964 A20 1.95217 -0.00036 0.00056 -0.00309 -0.00254 1.94963 A21 1.83573 0.00023 -0.00007 0.00115 0.00107 1.83680 A22 1.81340 0.00009 0.00032 0.00080 0.00112 1.81452 A23 1.95700 0.00019 -0.00068 0.00206 0.00138 1.95839 A24 1.95700 0.00019 -0.00068 0.00206 0.00138 1.95838 A25 1.95220 -0.00036 0.00054 -0.00309 -0.00255 1.94965 A26 1.95221 -0.00036 0.00054 -0.00310 -0.00256 1.94966 A27 1.83568 0.00023 -0.00006 0.00115 0.00109 1.83677 A28 1.81345 0.00009 0.00031 0.00080 0.00110 1.81455 A29 1.95697 0.00019 -0.00067 0.00206 0.00140 1.95836 A30 1.95697 0.00019 -0.00067 0.00206 0.00140 1.95837 A31 1.72391 -0.00053 -0.00050 -0.00103 -0.00154 1.72238 A32 1.90816 0.00016 0.00036 0.00048 0.00085 1.90901 A33 1.90817 0.00016 0.00036 0.00048 0.00085 1.90902 A34 1.90815 0.00016 0.00037 0.00048 0.00085 1.90900 A35 1.90814 0.00016 0.00037 0.00049 0.00086 1.90900 A36 2.07475 -0.00018 -0.00089 -0.00092 -0.00181 2.07295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.12856 0.00017 -0.00056 0.00149 0.00092 2.12949 D10 -2.12859 -0.00017 0.00055 -0.00148 -0.00093 -2.12952 D11 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D12 -1.01303 0.00017 -0.00056 0.00149 0.00092 -1.01211 D13 1.01300 -0.00017 0.00056 -0.00148 -0.00093 1.01208 D14 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D17 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -2.12850 -0.00017 0.00054 -0.00149 -0.00095 -2.12944 D20 2.12855 0.00017 -0.00055 0.00149 0.00094 2.12949 D21 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D22 1.01309 -0.00017 0.00054 -0.00149 -0.00094 1.01215 D23 -1.01304 0.00017 -0.00055 0.00149 0.00094 -1.01210 D24 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14157 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D35 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D38 -1.99218 0.00001 -0.00030 -0.00023 -0.00053 -1.99271 D39 1.99223 -0.00001 0.00030 0.00023 0.00053 1.99276 D40 -2.12542 0.00018 -0.00024 0.00186 0.00162 -2.12380 D41 2.16556 0.00019 -0.00054 0.00163 0.00109 2.16665 D42 -0.13322 0.00018 0.00006 0.00209 0.00215 -0.13107 D43 2.12546 -0.00018 0.00024 -0.00186 -0.00162 2.12384 D44 0.13325 -0.00018 -0.00006 -0.00209 -0.00214 0.13111 D45 -2.16552 -0.00019 0.00054 -0.00163 -0.00109 -2.16661 D46 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D47 1.99219 -0.00001 0.00030 0.00023 0.00052 1.99272 D48 -1.99225 0.00001 -0.00029 -0.00022 -0.00052 -1.99277 D49 2.12539 -0.00018 0.00024 -0.00186 -0.00161 2.12378 D50 -2.16557 -0.00019 0.00054 -0.00163 -0.00109 -2.16666 D51 0.13317 -0.00018 -0.00005 -0.00208 -0.00213 0.13103 D52 -2.12547 0.00018 -0.00024 0.00186 0.00162 -2.12385 D53 -0.13325 0.00018 0.00006 0.00209 0.00214 -0.13111 D54 2.16549 0.00019 -0.00053 0.00164 0.00110 2.16659 Item Value Threshold Converged? Maximum Force 0.002236 0.000450 NO RMS Force 0.000370 0.000300 NO Maximum Displacement 0.004415 0.001800 NO RMS Displacement 0.001248 0.001200 NO Predicted change in Energy=-1.643517D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.498448 -1.409236 0.533597 2 6 0 -1.079656 -1.409283 0.533558 3 6 0 -0.380066 -0.203657 0.533677 4 6 0 -1.090644 1.004363 0.533836 5 6 0 -2.487312 1.004406 0.533875 6 6 0 -3.197966 -0.203570 0.533755 7 6 0 -3.138271 -2.755531 0.533459 8 6 0 -0.439921 -2.755611 0.533387 9 1 0 0.708501 -0.200131 0.533646 10 1 0 -0.547040 1.948679 0.533931 11 1 0 -3.030858 1.948756 0.533999 12 1 0 -4.286532 -0.199974 0.533785 13 1 0 -3.807994 -2.891723 1.407677 14 1 0 0.229808 -2.891873 1.407584 15 1 0 0.229801 -2.891664 -0.340846 16 1 0 -3.808066 -2.891507 -0.340739 17 8 0 -1.789232 -4.651011 -0.712139 18 8 0 -1.789155 -4.651367 1.778443 19 16 0 -1.789174 -3.914303 0.533257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418792 0.000000 3 C 2.437409 1.393901 0.000000 4 C 2.794167 2.413670 1.401511 0.000000 5 C 2.413668 2.794171 2.428972 1.396668 0.000000 6 C 1.393900 2.437413 2.817900 2.428972 1.401511 7 C 1.490598 2.459732 3.757626 4.281305 3.815871 8 C 2.459728 1.490591 2.552656 3.815867 4.281302 9 H 3.427310 2.158599 1.088572 2.165116 3.415279 10 H 3.883759 3.399939 2.158803 1.089605 2.157848 11 H 3.399937 3.883763 3.414613 2.157848 1.089605 12 H 2.158601 3.427314 3.906468 3.415278 2.165115 13 H 2.162567 3.225763 4.443002 4.829811 4.205657 14 H 3.225747 2.162565 2.891740 4.205672 4.829813 15 H 3.225769 2.162571 2.891731 4.205671 4.829824 16 H 2.162566 3.225772 4.443009 4.829810 4.205648 17 O 3.544566 3.544582 4.828744 5.832986 5.832976 18 O 3.544595 3.544607 4.828778 5.833030 5.833022 19 S 2.603542 2.603563 3.969191 4.968019 4.968007 6 7 8 9 10 6 C 0.000000 7 C 2.552659 0.000000 8 C 3.757623 2.698350 0.000000 9 H 3.906468 4.618194 2.801669 0.000000 10 H 3.414613 5.370667 4.705510 2.488729 0.000000 11 H 2.158803 4.705513 5.370664 4.312832 2.483818 12 H 1.088572 2.801673 4.618192 4.995033 4.312831 13 H 2.891720 1.109656 3.482360 5.329852 5.901419 14 H 4.442992 3.482332 1.109650 2.870259 4.979729 15 H 4.443013 3.482363 1.109649 2.870233 4.979723 16 H 2.891707 1.109657 3.482379 5.329862 5.901419 17 O 4.828718 2.638989 2.639037 5.253664 6.830201 18 O 4.828757 2.638995 2.639031 5.253694 6.830246 19 S 3.969161 1.778431 1.778496 4.475874 5.993117 11 12 13 14 15 11 H 0.000000 12 H 2.488726 0.000000 13 H 4.979708 2.870226 0.000000 14 H 5.901422 5.329837 4.037802 0.000000 15 H 5.901434 5.329862 4.400128 1.748430 0.000000 16 H 4.979695 2.870204 1.748417 4.400121 4.037867 17 O 6.830185 5.253623 3.415277 3.415306 2.703637 18 O 6.830234 5.253662 2.703614 2.703621 3.415278 19 S 5.993099 4.475828 2.426091 2.426128 2.426130 16 17 18 19 16 H 0.000000 17 O 2.703606 0.000000 18 O 3.415267 2.490582 0.000000 19 S 2.426089 1.446980 1.446980 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698531 -0.709386 -0.000114 2 6 0 0.698542 0.709406 -0.000075 3 6 0 1.904197 1.408947 -0.000194 4 6 0 3.112187 0.698319 -0.000354 5 6 0 3.112173 -0.698350 -0.000392 6 6 0 1.904168 -1.408954 -0.000273 7 6 0 -0.647790 -1.349154 0.000024 8 6 0 -0.647760 1.349196 0.000096 9 1 0 1.907767 2.497513 -0.000163 10 1 0 4.056526 1.241884 -0.000449 11 1 0 4.056501 -1.241934 -0.000517 12 1 0 1.907719 -2.497520 -0.000302 13 1 0 -0.784010 -2.018872 -0.874195 14 1 0 -0.783994 2.018930 -0.874101 15 1 0 -0.783786 2.018924 0.874328 16 1 0 -0.783794 -2.018944 0.874222 17 8 0 -2.543216 -0.000037 1.245621 18 8 0 -2.543571 0.000040 -1.244961 19 16 0 -1.806507 -0.000009 0.000225 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5279790 0.6758555 0.6000003 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 340.9561488018 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Tutorial\Third section\DA\Wednesday Fresh Start\DA\cheletropic_product_initial_minimisation_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 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) = -0.101639160928 A.U. after 12 cycles NFock= 11 Conv=0.95D-08 -V/T= 0.9971 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 -0.000153865 0.000189596 0.000000269 2 6 0.000153974 0.000191560 -0.000000179 3 6 0.000133010 -0.000601871 -0.000000121 4 6 -0.000487421 0.000319671 0.000000074 5 6 0.000487303 0.000319467 0.000000166 6 6 -0.000132904 -0.000601268 -0.000000177 7 6 -0.000120893 0.000005844 -0.000000424 8 6 0.000100091 -0.000011176 0.000000556 9 1 -0.000057531 0.000116751 0.000000060 10 1 0.000007216 -0.000116560 -0.000000069 11 1 -0.000007164 -0.000116501 -0.000000058 12 1 0.000057478 0.000116606 0.000000051 13 1 -0.000080921 0.000214988 0.000220481 14 1 0.000081603 0.000214772 0.000219727 15 1 0.000081575 0.000215139 -0.000220189 16 1 -0.000080855 0.000214985 -0.000220105 17 8 -0.000000023 0.000303911 0.000278675 18 8 -0.000000507 0.000304165 -0.000278565 19 16 0.000019833 -0.001280079 -0.000000173 ------------------------------------------------------------------- Cartesian Forces: Max 0.001280079 RMS 0.000265850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000507692 RMS 0.000131811 Search for a local minimum. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 DE= -2.08D-05 DEPred=-1.64D-05 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 1.14D-02 DXNew= 1.4270D+00 3.4126D-02 Trust test= 1.27D+00 RLast= 1.14D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01618 0.01690 0.02003 0.02085 0.02128 Eigenvalues --- 0.02133 0.02187 0.02222 0.02240 0.04411 Eigenvalues --- 0.05685 0.06853 0.07283 0.07916 0.08033 Eigenvalues --- 0.09066 0.09597 0.09899 0.12363 0.12384 Eigenvalues --- 0.12404 0.15405 0.15586 0.16000 0.16000 Eigenvalues --- 0.16090 0.21499 0.22000 0.22786 0.24109 Eigenvalues --- 0.24665 0.26585 0.33654 0.33801 0.33804 Eigenvalues --- 0.34051 0.35313 0.36534 0.37230 0.37230 Eigenvalues --- 0.37230 0.38779 0.41937 0.45049 0.47495 Eigenvalues --- 0.47664 0.50400 0.66292 0.69944 1.11905 Eigenvalues --- 1.88566 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-3.50233448D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.58203 -0.73672 0.15469 Iteration 1 RMS(Cart)= 0.00081288 RMS(Int)= 0.00000162 Iteration 2 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68113 0.00002 -0.00004 0.00003 -0.00001 2.68112 R2 2.63409 -0.00026 -0.00045 -0.00004 -0.00049 2.63360 R3 2.81682 -0.00012 0.00017 -0.00030 -0.00013 2.81669 R4 2.63409 -0.00026 -0.00045 -0.00004 -0.00049 2.63360 R5 2.81681 -0.00012 0.00017 -0.00030 -0.00013 2.81668 R6 2.64847 0.00023 0.00048 0.00012 0.00061 2.64908 R7 2.05710 -0.00006 -0.00006 -0.00012 -0.00018 2.05693 R8 2.63932 -0.00037 0.00004 -0.00076 -0.00071 2.63861 R9 2.05906 -0.00010 -0.00008 -0.00023 -0.00031 2.05875 R10 2.64847 0.00023 0.00048 0.00012 0.00061 2.64908 R11 2.05905 -0.00010 -0.00008 -0.00023 -0.00031 2.05874 R12 2.05710 -0.00006 -0.00006 -0.00012 -0.00018 2.05693 R13 2.09695 0.00020 0.00090 -0.00020 0.00070 2.09765 R14 2.09695 0.00020 0.00090 -0.00020 0.00070 2.09765 R15 3.36075 0.00051 -0.00014 0.00125 0.00112 3.36186 R16 2.09694 0.00020 0.00090 -0.00020 0.00070 2.09764 R17 2.09693 0.00020 0.00090 -0.00020 0.00071 2.09764 R18 3.36087 0.00048 -0.00016 0.00123 0.00107 3.36195 R19 2.73440 -0.00039 -0.00073 -0.00017 -0.00089 2.73350 R20 2.73440 -0.00039 -0.00073 -0.00017 -0.00089 2.73350 A1 2.09656 0.00003 0.00018 -0.00004 0.00014 2.09669 A2 2.01441 0.00007 -0.00034 0.00035 0.00001 2.01442 A3 2.17222 -0.00010 0.00016 -0.00030 -0.00014 2.17207 A4 2.09655 0.00003 0.00018 -0.00004 0.00014 2.09669 A5 2.01442 0.00007 -0.00034 0.00035 0.00000 2.01442 A6 2.17222 -0.00010 0.00016 -0.00030 -0.00014 2.17208 A7 2.08409 -0.00003 -0.00014 -0.00005 -0.00019 2.08391 A8 2.09982 0.00013 0.00036 0.00054 0.00090 2.10072 A9 2.09927 -0.00011 -0.00022 -0.00049 -0.00071 2.09856 A10 2.10254 0.00000 -0.00004 0.00009 0.00005 2.10259 A11 2.08755 -0.00007 -0.00015 -0.00025 -0.00040 2.08715 A12 2.09309 0.00007 0.00019 0.00016 0.00035 2.09345 A13 2.10254 0.00000 -0.00004 0.00009 0.00005 2.10259 A14 2.09310 0.00007 0.00019 0.00016 0.00035 2.09345 A15 2.08755 -0.00007 -0.00015 -0.00025 -0.00040 2.08715 A16 2.08409 -0.00003 -0.00014 -0.00005 -0.00019 2.08391 A17 2.09983 0.00013 0.00036 0.00053 0.00090 2.10072 A18 2.09927 -0.00011 -0.00022 -0.00049 -0.00071 2.09855 A19 1.94964 -0.00015 -0.00176 -0.00012 -0.00188 1.94775 A20 1.94963 -0.00015 -0.00176 -0.00012 -0.00188 1.94775 A21 1.83680 0.00003 0.00066 -0.00027 0.00039 1.83719 A22 1.81452 0.00005 0.00049 0.00043 0.00091 1.81543 A23 1.95839 0.00011 0.00115 0.00004 0.00119 1.95958 A24 1.95838 0.00011 0.00115 0.00004 0.00119 1.95957 A25 1.94965 -0.00015 -0.00176 -0.00013 -0.00188 1.94776 A26 1.94966 -0.00016 -0.00176 -0.00013 -0.00189 1.94777 A27 1.83677 0.00004 0.00066 -0.00026 0.00040 1.83717 A28 1.81455 0.00005 0.00048 0.00042 0.00090 1.81545 A29 1.95836 0.00011 0.00115 0.00005 0.00120 1.95956 A30 1.95837 0.00011 0.00115 0.00005 0.00120 1.95956 A31 1.72238 -0.00021 -0.00064 -0.00016 -0.00080 1.72158 A32 1.90901 0.00003 0.00031 -0.00033 -0.00002 1.90899 A33 1.90902 0.00003 0.00031 -0.00034 -0.00003 1.90899 A34 1.90900 0.00003 0.00031 -0.00033 -0.00002 1.90898 A35 1.90900 0.00003 0.00031 -0.00033 -0.00002 1.90898 A36 2.07295 0.00006 -0.00061 0.00123 0.00062 2.07357 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.12949 0.00007 0.00082 -0.00019 0.00063 2.13011 D10 -2.12952 -0.00007 -0.00082 0.00019 -0.00063 -2.13014 D11 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D12 -1.01211 0.00007 0.00082 -0.00019 0.00063 -1.01148 D13 1.01208 -0.00007 -0.00082 0.00019 -0.00063 1.01145 D14 3.14157 0.00000 0.00000 0.00000 0.00000 3.14158 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D17 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -2.12944 -0.00007 -0.00082 0.00018 -0.00064 -2.13008 D20 2.12949 0.00007 0.00082 -0.00018 0.00064 2.13013 D21 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D22 1.01215 -0.00007 -0.00082 0.00018 -0.00064 1.01151 D23 -1.01210 0.00007 0.00082 -0.00018 0.00064 -1.01146 D24 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D35 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 D38 -1.99271 0.00006 -0.00016 0.00055 0.00039 -1.99232 D39 1.99276 -0.00006 0.00016 -0.00055 -0.00039 1.99236 D40 -2.12380 0.00010 0.00106 0.00030 0.00136 -2.12243 D41 2.16665 0.00016 0.00091 0.00085 0.00176 2.16841 D42 -0.13107 0.00004 0.00122 -0.00025 0.00097 -0.13010 D43 2.12384 -0.00010 -0.00106 -0.00030 -0.00136 2.12248 D44 0.13111 -0.00004 -0.00122 0.00025 -0.00097 0.13014 D45 -2.16661 -0.00016 -0.00091 -0.00085 -0.00176 -2.16837 D46 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D47 1.99272 -0.00006 0.00016 -0.00055 -0.00040 1.99232 D48 -1.99277 0.00006 -0.00015 0.00055 0.00040 -1.99237 D49 2.12378 -0.00010 -0.00106 -0.00030 -0.00136 2.12242 D50 -2.16666 -0.00016 -0.00091 -0.00085 -0.00175 -2.16842 D51 0.13103 -0.00004 -0.00122 0.00026 -0.00096 0.13007 D52 -2.12385 0.00010 0.00106 0.00030 0.00136 -2.12248 D53 -0.13111 0.00004 0.00122 -0.00025 0.00097 -0.13014 D54 2.16659 0.00016 0.00091 0.00085 0.00176 2.16835 Item Value Threshold Converged? Maximum Force 0.000508 0.000450 NO RMS Force 0.000132 0.000300 YES Maximum Displacement 0.003449 0.001800 NO RMS Displacement 0.000813 0.001200 YES Predicted change in Energy=-3.644327D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.498448 -1.409603 0.533597 2 6 0 -1.079662 -1.409651 0.533558 3 6 0 -0.380034 -0.204348 0.533676 4 6 0 -1.090833 1.003916 0.533836 5 6 0 -2.487123 1.003962 0.533876 6 6 0 -3.197999 -0.204256 0.533756 7 6 0 -3.138249 -2.755830 0.533457 8 6 0 -0.439952 -2.755916 0.533387 9 1 0 0.708435 -0.199995 0.533645 10 1 0 -0.546977 1.947899 0.533929 11 1 0 -3.030918 1.947979 0.534000 12 1 0 -4.286468 -0.199833 0.533787 13 1 0 -3.808229 -2.889901 1.408279 14 1 0 0.230042 -2.890050 1.408183 15 1 0 0.230034 -2.889839 -0.341446 16 1 0 -3.808301 -2.889685 -0.341343 17 8 0 -1.789223 -4.651604 -0.711962 18 8 0 -1.789153 -4.651958 1.778267 19 16 0 -1.789166 -3.915525 0.533257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418786 0.000000 3 C 2.437277 1.393641 0.000000 4 C 2.794004 2.413593 1.401833 0.000000 5 C 2.413591 2.794006 2.428957 1.396290 0.000000 6 C 1.393640 2.437279 2.817965 2.428957 1.401833 7 C 1.490527 2.459671 3.757367 4.281075 3.815757 8 C 2.459668 1.490523 2.552272 3.815755 4.281074 9 H 3.427426 2.158832 1.088478 2.164894 3.414835 10 H 3.883434 3.399543 2.158711 1.089441 2.157587 11 H 3.399541 3.883436 3.414629 2.157588 1.089441 12 H 2.158833 3.427429 3.906436 3.414835 2.164894 13 H 2.161453 3.225114 4.441807 4.828116 4.203816 14 H 3.225102 2.161452 2.889628 4.203827 4.828118 15 H 3.225122 2.161456 2.889617 4.203824 4.828127 16 H 2.161452 3.225124 4.441813 4.828116 4.203808 17 O 3.544713 3.544723 4.828615 5.833067 5.833061 18 O 3.544739 3.544748 4.828650 5.833111 5.833104 19 S 2.604366 2.604381 3.969696 4.968759 4.968751 6 7 8 9 10 6 C 0.000000 7 C 2.552273 0.000000 8 C 3.757365 2.698297 0.000000 9 H 3.906436 4.618362 2.802057 0.000000 10 H 3.414629 5.370266 4.705032 2.487872 0.000000 11 H 2.158711 4.705033 5.370264 4.312372 2.483941 12 H 1.088478 2.802058 4.618360 4.994903 4.312371 13 H 2.889612 1.110028 3.482626 5.329243 5.899539 14 H 4.441799 3.482606 1.110023 2.868809 4.977331 15 H 4.441817 3.482634 1.110022 2.868782 4.977322 16 H 2.889601 1.110028 3.482646 5.329253 5.899538 17 O 4.828599 2.639110 2.639141 5.254204 6.829997 18 O 4.828634 2.639113 2.639138 5.254237 6.830043 19 S 3.969675 1.779021 1.779065 4.476960 5.993560 11 12 13 14 15 11 H 0.000000 12 H 2.487871 0.000000 13 H 4.977314 2.868783 0.000000 14 H 5.899540 5.329231 4.038272 0.000000 15 H 5.899550 5.329255 4.401035 1.749629 0.000000 16 H 4.977302 2.868763 1.749622 4.401029 4.038335 17 O 6.829987 5.254179 3.416929 3.416947 2.705272 18 O 6.830033 5.254211 2.705256 2.705261 3.416923 19 S 5.993548 4.476928 2.427794 2.427817 2.427819 16 17 18 19 16 H 0.000000 17 O 2.705253 0.000000 18 O 3.416916 2.490229 0.000000 19 S 2.427793 1.446508 1.446508 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698672 -0.709386 -0.000115 2 6 0 0.698680 0.709400 -0.000075 3 6 0 1.904011 1.408980 -0.000194 4 6 0 3.112247 0.698134 -0.000353 5 6 0 3.112237 -0.698156 -0.000393 6 6 0 1.903992 -1.408985 -0.000274 7 6 0 -0.647580 -1.349134 0.000025 8 6 0 -0.647560 1.349163 0.000095 9 1 0 1.908406 2.497449 -0.000163 10 1 0 4.056250 1.241953 -0.000447 11 1 0 4.056233 -1.241988 -0.000517 12 1 0 1.908372 -2.497454 -0.000305 13 1 0 -0.781677 -2.019110 -0.874796 14 1 0 -0.781667 2.019162 -0.874701 15 1 0 -0.781457 2.019154 0.874929 16 1 0 -0.781461 -2.019181 0.874825 17 8 0 -2.543301 -0.000034 1.245444 18 8 0 -2.543655 0.000036 -1.244785 19 16 0 -1.807221 -0.000006 0.000225 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5281343 0.6757991 0.5999506 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 340.9554944318 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Tutorial\Third section\DA\Wednesday Fresh Start\DA\cheletropic_product_initial_minimisation_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 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) = -0.101644153511 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 0.9971 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 -0.000142194 0.000125960 0.000000090 2 6 0.000142338 0.000126826 -0.000000039 3 6 0.000061458 -0.000326986 -0.000000017 4 6 -0.000265014 0.000164593 0.000000021 5 6 0.000264946 0.000164462 0.000000021 6 6 -0.000061321 -0.000326674 -0.000000048 7 6 -0.000272154 0.000047952 -0.000000163 8 6 0.000257628 0.000036781 0.000000257 9 1 -0.000021610 0.000057283 0.000000027 10 1 0.000038701 -0.000033437 -0.000000012 11 1 -0.000038679 -0.000033414 -0.000000002 12 1 0.000021606 0.000057215 0.000000001 13 1 0.000052615 0.000039331 0.000020894 14 1 -0.000051847 0.000039314 0.000020783 15 1 -0.000051930 0.000039477 -0.000021059 16 1 0.000052651 0.000039352 -0.000020763 17 8 -0.000000051 0.000080988 -0.000038673 18 8 -0.000000282 0.000081119 0.000038735 19 16 0.000013141 -0.000380141 -0.000000053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380141 RMS 0.000120282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000185573 RMS 0.000047342 Search for a local minimum. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 DE= -4.99D-06 DEPred=-3.64D-06 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 7.84D-03 DXNew= 1.4270D+00 2.3533D-02 Trust test= 1.37D+00 RLast= 7.84D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01618 0.01689 0.02003 0.02085 0.02128 Eigenvalues --- 0.02133 0.02187 0.02222 0.02240 0.04411 Eigenvalues --- 0.05687 0.06436 0.06857 0.08044 0.08246 Eigenvalues --- 0.09066 0.09598 0.09895 0.10820 0.12368 Eigenvalues --- 0.12394 0.15397 0.15562 0.16000 0.16000 Eigenvalues --- 0.16047 0.21028 0.22000 0.22621 0.24110 Eigenvalues --- 0.24665 0.27392 0.33654 0.33720 0.33804 Eigenvalues --- 0.33846 0.35314 0.37230 0.37230 0.37230 Eigenvalues --- 0.37981 0.38739 0.41937 0.43231 0.45821 Eigenvalues --- 0.47663 0.47731 0.65417 0.69491 1.11901 Eigenvalues --- 1.88566 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-5.14841222D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.62133 -0.86459 0.28158 -0.03833 Iteration 1 RMS(Cart)= 0.00029104 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68112 0.00012 0.00006 0.00033 0.00039 2.68151 R2 2.63360 -0.00014 -0.00020 -0.00026 -0.00046 2.63314 R3 2.81669 0.00000 -0.00016 0.00017 0.00001 2.81670 R4 2.63360 -0.00014 -0.00020 -0.00026 -0.00046 2.63314 R5 2.81668 0.00000 -0.00016 0.00017 0.00002 2.81670 R6 2.64908 0.00015 0.00029 0.00030 0.00059 2.64967 R7 2.05693 -0.00002 -0.00010 -0.00001 -0.00011 2.05681 R8 2.63861 -0.00015 -0.00054 0.00005 -0.00049 2.63811 R9 2.05875 -0.00001 -0.00016 0.00010 -0.00006 2.05868 R10 2.64908 0.00015 0.00029 0.00030 0.00059 2.64967 R11 2.05874 -0.00001 -0.00016 0.00010 -0.00006 2.05868 R12 2.05693 -0.00002 -0.00010 -0.00001 -0.00011 2.05681 R13 2.09765 -0.00002 0.00008 -0.00008 0.00000 2.09765 R14 2.09765 -0.00002 0.00008 -0.00008 0.00000 2.09765 R15 3.36186 0.00019 0.00063 0.00010 0.00073 3.36259 R16 2.09764 -0.00002 0.00008 -0.00007 0.00000 2.09764 R17 2.09764 -0.00002 0.00008 -0.00007 0.00000 2.09764 R18 3.36195 0.00017 0.00061 0.00009 0.00070 3.36265 R19 2.73350 -0.00001 -0.00001 -0.00010 -0.00011 2.73340 R20 2.73350 -0.00001 -0.00001 -0.00010 -0.00011 2.73340 A1 2.09669 0.00000 0.00002 0.00002 0.00005 2.09674 A2 2.01442 0.00002 0.00012 -0.00002 0.00010 2.01452 A3 2.17207 -0.00003 -0.00014 0.00000 -0.00015 2.17193 A4 2.09669 0.00000 0.00002 0.00002 0.00005 2.09674 A5 2.01442 0.00002 0.00012 -0.00002 0.00010 2.01452 A6 2.17208 -0.00003 -0.00014 0.00000 -0.00015 2.17193 A7 2.08391 0.00000 -0.00007 0.00002 -0.00005 2.08385 A8 2.10072 0.00006 0.00051 0.00012 0.00064 2.10136 A9 2.09856 -0.00006 -0.00044 -0.00014 -0.00058 2.09797 A10 2.10259 0.00000 0.00005 -0.00004 0.00001 2.10259 A11 2.08715 -0.00005 -0.00028 -0.00024 -0.00051 2.08664 A12 2.09345 0.00005 0.00023 0.00028 0.00051 2.09395 A13 2.10259 0.00000 0.00005 -0.00004 0.00001 2.10259 A14 2.09345 0.00005 0.00023 0.00028 0.00051 2.09395 A15 2.08715 -0.00005 -0.00028 -0.00024 -0.00051 2.08664 A16 2.08391 0.00000 -0.00007 0.00002 -0.00005 2.08385 A17 2.10072 0.00006 0.00051 0.00012 0.00064 2.10136 A18 2.09855 -0.00006 -0.00044 -0.00014 -0.00058 2.09797 A19 1.94775 -0.00002 -0.00048 0.00000 -0.00048 1.94727 A20 1.94775 -0.00002 -0.00048 0.00000 -0.00048 1.94727 A21 1.83719 -0.00002 -0.00003 -0.00004 -0.00007 1.83713 A22 1.81543 0.00003 0.00033 0.00044 0.00077 1.81620 A23 1.95958 0.00001 0.00032 -0.00020 0.00011 1.95969 A24 1.95957 0.00001 0.00032 -0.00020 0.00012 1.95969 A25 1.94776 -0.00002 -0.00048 0.00000 -0.00049 1.94728 A26 1.94777 -0.00002 -0.00048 0.00000 -0.00049 1.94728 A27 1.83717 -0.00002 -0.00002 -0.00004 -0.00006 1.83711 A28 1.81545 0.00003 0.00033 0.00044 0.00077 1.81622 A29 1.95956 0.00001 0.00032 -0.00020 0.00012 1.95968 A30 1.95956 0.00001 0.00032 -0.00020 0.00012 1.95968 A31 1.72158 -0.00001 -0.00019 0.00011 -0.00008 1.72150 A32 1.90899 -0.00002 -0.00018 -0.00007 -0.00024 1.90874 A33 1.90899 -0.00002 -0.00018 -0.00007 -0.00025 1.90875 A34 1.90898 -0.00002 -0.00017 -0.00007 -0.00024 1.90874 A35 1.90898 -0.00002 -0.00017 -0.00007 -0.00024 1.90874 A36 2.07357 0.00007 0.00072 0.00016 0.00087 2.07445 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.13011 -0.00001 0.00010 -0.00027 -0.00018 2.12994 D10 -2.13014 0.00001 -0.00010 0.00027 0.00018 -2.12997 D11 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D12 -1.01148 -0.00001 0.00010 -0.00027 -0.00018 -1.01166 D13 1.01145 0.00001 -0.00010 0.00027 0.00018 1.01163 D14 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D17 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -2.13008 0.00001 -0.00010 0.00027 0.00017 -2.12991 D20 2.13013 -0.00001 0.00010 -0.00027 -0.00017 2.12996 D21 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D22 1.01151 0.00001 -0.00010 0.00027 0.00017 1.01168 D23 -1.01146 -0.00001 0.00010 -0.00027 -0.00017 -1.01164 D24 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D35 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D38 -1.99232 0.00003 0.00034 0.00005 0.00038 -1.99193 D39 1.99236 -0.00003 -0.00034 -0.00005 -0.00038 1.99198 D40 -2.12243 0.00003 0.00042 0.00014 0.00057 -2.12187 D41 2.16841 0.00006 0.00076 0.00019 0.00095 2.16936 D42 -0.13010 0.00000 0.00009 0.00010 0.00019 -0.12991 D43 2.12248 -0.00003 -0.00042 -0.00014 -0.00057 2.12191 D44 0.13014 0.00000 -0.00009 -0.00010 -0.00018 0.12996 D45 -2.16837 -0.00006 -0.00076 -0.00019 -0.00095 -2.16932 D46 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D47 1.99232 -0.00003 -0.00034 -0.00005 -0.00038 1.99194 D48 -1.99237 0.00003 0.00034 0.00005 0.00039 -1.99199 D49 2.12242 -0.00003 -0.00042 -0.00014 -0.00056 2.12186 D50 -2.16842 -0.00006 -0.00076 -0.00019 -0.00095 -2.16937 D51 0.13007 0.00000 -0.00008 -0.00009 -0.00018 0.12990 D52 -2.12248 0.00003 0.00042 0.00014 0.00057 -2.12192 D53 -0.13014 0.00000 0.00009 0.00010 0.00018 -0.12996 D54 2.16835 0.00006 0.00076 0.00019 0.00095 2.16931 Item Value Threshold Converged? Maximum Force 0.000186 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.000802 0.001800 YES RMS Displacement 0.000291 0.001200 YES Predicted change in Energy=-5.958561D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4188 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.3936 -DE/DX = -0.0001 ! ! R3 R(1,7) 1.4905 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3936 -DE/DX = -0.0001 ! ! R5 R(2,8) 1.4905 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4018 -DE/DX = 0.0002 ! ! R7 R(3,9) 1.0885 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3963 -DE/DX = -0.0001 ! ! R9 R(4,10) 1.0894 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4018 -DE/DX = 0.0002 ! ! R11 R(5,11) 1.0894 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0885 -DE/DX = 0.0 ! ! R13 R(7,13) 1.11 -DE/DX = 0.0 ! ! R14 R(7,16) 1.11 -DE/DX = 0.0 ! ! R15 R(7,19) 1.779 -DE/DX = 0.0002 ! ! R16 R(8,14) 1.11 -DE/DX = 0.0 ! ! R17 R(8,15) 1.11 -DE/DX = 0.0 ! ! R18 R(8,19) 1.7791 -DE/DX = 0.0002 ! ! R19 R(17,19) 1.4465 -DE/DX = 0.0 ! ! R20 R(18,19) 1.4465 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1317 -DE/DX = 0.0 ! ! A2 A(2,1,7) 115.4177 -DE/DX = 0.0 ! ! A3 A(6,1,7) 124.4506 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.1314 -DE/DX = 0.0 ! ! A5 A(1,2,8) 115.4178 -DE/DX = 0.0 ! ! A6 A(3,2,8) 124.4508 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3992 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.3624 -DE/DX = 0.0001 ! ! A9 A(4,3,9) 120.2384 -DE/DX = -0.0001 ! ! A10 A(3,4,5) 120.4693 -DE/DX = 0.0 ! ! A11 A(3,4,10) 119.585 -DE/DX = -0.0001 ! ! A12 A(5,4,10) 119.9456 -DE/DX = 0.0001 ! ! A13 A(4,5,6) 120.4693 -DE/DX = 0.0 ! ! A14 A(4,5,11) 119.9457 -DE/DX = 0.0001 ! ! A15 A(6,5,11) 119.585 -DE/DX = -0.0001 ! ! A16 A(1,6,5) 119.3991 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.3626 -DE/DX = 0.0001 ! ! A18 A(5,6,12) 120.2383 -DE/DX = -0.0001 ! ! A19 A(1,7,13) 111.5981 -DE/DX = 0.0 ! ! A20 A(1,7,16) 111.5981 -DE/DX = 0.0 ! ! A21 A(1,7,19) 105.2633 -DE/DX = 0.0 ! ! A22 A(13,7,16) 104.0162 -DE/DX = 0.0 ! ! A23 A(13,7,19) 112.2754 -DE/DX = 0.0 ! ! A24 A(16,7,19) 112.2754 -DE/DX = 0.0 ! ! A25 A(2,8,14) 111.5987 -DE/DX = 0.0 ! ! A26 A(2,8,15) 111.599 -DE/DX = 0.0 ! ! A27 A(2,8,19) 105.2622 -DE/DX = 0.0 ! ! A28 A(14,8,15) 104.0176 -DE/DX = 0.0 ! ! A29 A(14,8,19) 112.2745 -DE/DX = 0.0 ! ! A30 A(15,8,19) 112.2746 -DE/DX = 0.0 ! ! A31 A(7,19,8) 98.639 -DE/DX = 0.0 ! ! A32 A(7,19,17) 109.377 -DE/DX = 0.0 ! ! A33 A(7,19,18) 109.3772 -DE/DX = 0.0 ! ! A34 A(8,19,17) 109.3766 -DE/DX = 0.0 ! ! A35 A(8,19,18) 109.3764 -DE/DX = 0.0 ! ! A36 A(17,19,18) 118.8069 -DE/DX = 0.0001 ! ! D1 D(6,1,2,3) -0.0001 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.9999 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.9999 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0002 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -180.0 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.9999 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.0001 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 122.0465 -DE/DX = 0.0 ! ! D10 D(2,1,7,16) -122.0482 -DE/DX = 0.0 ! ! D11 D(2,1,7,19) -0.0009 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -57.9536 -DE/DX = 0.0 ! ! D13 D(6,1,7,16) 57.9518 -DE/DX = 0.0 ! ! D14 D(6,1,7,19) 179.999 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 0.0001 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.9999 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) -179.9999 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) 0.0001 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -122.0446 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 122.0474 -DE/DX = 0.0 ! ! D21 D(1,2,8,19) 0.0012 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 57.9553 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -57.9526 -DE/DX = 0.0 ! ! D24 D(3,2,8,19) -179.9989 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) -180.0 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 180.0 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) 0.0 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) 180.0 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 180.0 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -180.0 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -180.0 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.0 -DE/DX = 0.0 ! ! D37 D(1,7,19,8) 0.0014 -DE/DX = 0.0 ! ! D38 D(1,7,19,17) -114.1513 -DE/DX = 0.0 ! ! D39 D(1,7,19,18) 114.1539 -DE/DX = 0.0 ! ! D40 D(13,7,19,8) -121.6065 -DE/DX = 0.0 ! ! D41 D(13,7,19,17) 124.2408 -DE/DX = 0.0001 ! ! D42 D(13,7,19,18) -7.454 -DE/DX = 0.0 ! ! D43 D(16,7,19,8) 121.6092 -DE/DX = 0.0 ! ! D44 D(16,7,19,17) 7.4566 -DE/DX = 0.0 ! ! D45 D(16,7,19,18) -124.2382 -DE/DX = -0.0001 ! ! D46 D(2,8,19,7) -0.0015 -DE/DX = 0.0 ! ! D47 D(2,8,19,17) 114.1515 -DE/DX = 0.0 ! ! D48 D(2,8,19,18) -114.1546 -DE/DX = 0.0 ! ! D49 D(14,8,19,7) 121.6058 -DE/DX = 0.0 ! ! D50 D(14,8,19,17) -124.2412 -DE/DX = -0.0001 ! ! D51 D(14,8,19,18) 7.4527 -DE/DX = 0.0 ! ! D52 D(15,8,19,7) -121.6094 -DE/DX = 0.0 ! ! D53 D(15,8,19,17) -7.4564 -DE/DX = 0.0 ! ! D54 D(15,8,19,18) 124.2375 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.498448 -1.409603 0.533597 2 6 0 -1.079662 -1.409651 0.533558 3 6 0 -0.380034 -0.204348 0.533676 4 6 0 -1.090833 1.003916 0.533836 5 6 0 -2.487123 1.003962 0.533876 6 6 0 -3.197999 -0.204256 0.533756 7 6 0 -3.138249 -2.755830 0.533457 8 6 0 -0.439952 -2.755916 0.533387 9 1 0 0.708435 -0.199995 0.533645 10 1 0 -0.546977 1.947899 0.533929 11 1 0 -3.030918 1.947979 0.534000 12 1 0 -4.286468 -0.199833 0.533787 13 1 0 -3.808229 -2.889901 1.408279 14 1 0 0.230042 -2.890050 1.408183 15 1 0 0.230034 -2.889839 -0.341446 16 1 0 -3.808301 -2.889685 -0.341343 17 8 0 -1.789223 -4.651604 -0.711962 18 8 0 -1.789153 -4.651958 1.778267 19 16 0 -1.789166 -3.915525 0.533257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418786 0.000000 3 C 2.437277 1.393641 0.000000 4 C 2.794004 2.413593 1.401833 0.000000 5 C 2.413591 2.794006 2.428957 1.396290 0.000000 6 C 1.393640 2.437279 2.817965 2.428957 1.401833 7 C 1.490527 2.459671 3.757367 4.281075 3.815757 8 C 2.459668 1.490523 2.552272 3.815755 4.281074 9 H 3.427426 2.158832 1.088478 2.164894 3.414835 10 H 3.883434 3.399543 2.158711 1.089441 2.157587 11 H 3.399541 3.883436 3.414629 2.157588 1.089441 12 H 2.158833 3.427429 3.906436 3.414835 2.164894 13 H 2.161453 3.225114 4.441807 4.828116 4.203816 14 H 3.225102 2.161452 2.889628 4.203827 4.828118 15 H 3.225122 2.161456 2.889617 4.203824 4.828127 16 H 2.161452 3.225124 4.441813 4.828116 4.203808 17 O 3.544713 3.544723 4.828615 5.833067 5.833061 18 O 3.544739 3.544748 4.828650 5.833111 5.833104 19 S 2.604366 2.604381 3.969696 4.968759 4.968751 6 7 8 9 10 6 C 0.000000 7 C 2.552273 0.000000 8 C 3.757365 2.698297 0.000000 9 H 3.906436 4.618362 2.802057 0.000000 10 H 3.414629 5.370266 4.705032 2.487872 0.000000 11 H 2.158711 4.705033 5.370264 4.312372 2.483941 12 H 1.088478 2.802058 4.618360 4.994903 4.312371 13 H 2.889612 1.110028 3.482626 5.329243 5.899539 14 H 4.441799 3.482606 1.110023 2.868809 4.977331 15 H 4.441817 3.482634 1.110022 2.868782 4.977322 16 H 2.889601 1.110028 3.482646 5.329253 5.899538 17 O 4.828599 2.639110 2.639141 5.254204 6.829997 18 O 4.828634 2.639113 2.639138 5.254237 6.830043 19 S 3.969675 1.779021 1.779065 4.476960 5.993560 11 12 13 14 15 11 H 0.000000 12 H 2.487871 0.000000 13 H 4.977314 2.868783 0.000000 14 H 5.899540 5.329231 4.038272 0.000000 15 H 5.899550 5.329255 4.401035 1.749629 0.000000 16 H 4.977302 2.868763 1.749622 4.401029 4.038335 17 O 6.829987 5.254179 3.416929 3.416947 2.705272 18 O 6.830033 5.254211 2.705256 2.705261 3.416923 19 S 5.993548 4.476928 2.427794 2.427817 2.427819 16 17 18 19 16 H 0.000000 17 O 2.705253 0.000000 18 O 3.416916 2.490229 0.000000 19 S 2.427793 1.446508 1.446508 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698672 -0.709386 -0.000115 2 6 0 0.698680 0.709400 -0.000075 3 6 0 1.904011 1.408980 -0.000194 4 6 0 3.112247 0.698134 -0.000353 5 6 0 3.112237 -0.698156 -0.000393 6 6 0 1.903992 -1.408985 -0.000274 7 6 0 -0.647580 -1.349134 0.000025 8 6 0 -0.647560 1.349163 0.000095 9 1 0 1.908406 2.497449 -0.000163 10 1 0 4.056250 1.241953 -0.000447 11 1 0 4.056233 -1.241988 -0.000517 12 1 0 1.908372 -2.497454 -0.000305 13 1 0 -0.781677 -2.019110 -0.874796 14 1 0 -0.781667 2.019162 -0.874701 15 1 0 -0.781457 2.019154 0.874929 16 1 0 -0.781461 -2.019181 0.874825 17 8 0 -2.543301 -0.000034 1.245444 18 8 0 -2.543655 0.000036 -1.244785 19 16 0 -1.807221 -0.000006 0.000225 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5281343 0.6757991 0.5999506 ********************************************************************** 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 -- -1.17795 -1.11937 -1.04449 -1.03183 -0.99814 Alpha occ. eigenvalues -- -0.91473 -0.89282 -0.79319 -0.76060 -0.72277 Alpha occ. eigenvalues -- -0.64542 -0.59848 -0.59571 -0.59536 -0.55559 Alpha occ. eigenvalues -- -0.54847 -0.53903 -0.53420 -0.52355 -0.52245 Alpha occ. eigenvalues -- -0.48035 -0.47617 -0.45929 -0.43299 -0.42806 Alpha occ. eigenvalues -- -0.42101 -0.40657 -0.37290 -0.36101 Alpha virt. eigenvalues -- -0.00760 -0.00749 0.02421 0.07689 0.09670 Alpha virt. eigenvalues -- 0.10713 0.12247 0.13352 0.13886 0.14566 Alpha virt. eigenvalues -- 0.15937 0.16272 0.16469 0.16950 0.17226 Alpha virt. eigenvalues -- 0.17718 0.18790 0.19781 0.20406 0.20664 Alpha virt. eigenvalues -- 0.20941 0.21149 0.21491 0.32232 0.32739 Alpha virt. eigenvalues -- 0.32970 0.34544 0.36215 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17795 -1.11937 -1.04449 -1.03183 -0.99814 1 1 C 1S 0.19765 0.37283 0.00000 -0.23059 0.28922 2 1PX -0.06157 0.09869 0.00000 0.17688 0.02737 3 1PY 0.04094 0.06822 0.00000 -0.04614 -0.20376 4 1PZ 0.00001 -0.00001 -0.01282 -0.00002 -0.00001 5 2 C 1S 0.19764 0.37283 0.00000 -0.23057 -0.28925 6 1PX -0.06156 0.09869 0.00000 0.17688 -0.02736 7 1PY -0.04095 -0.06822 0.00000 0.04615 -0.20375 8 1PZ 0.00001 -0.00001 -0.01282 -0.00002 0.00000 9 3 C 1S 0.06688 0.33430 0.00000 0.13790 -0.38411 10 1PX -0.03217 -0.01592 0.00000 0.14974 0.05653 11 1PY -0.02945 -0.12999 0.00000 -0.04892 0.00718 12 1PZ 0.00000 0.00000 -0.00267 -0.00002 -0.00001 13 4 C 1S 0.03578 0.31603 0.00001 0.35810 -0.15520 14 1PX -0.02239 -0.11107 0.00000 -0.02786 0.07846 15 1PY -0.00806 -0.06023 0.00000 -0.07501 -0.11352 16 1PZ 0.00000 0.00001 -0.00056 0.00000 -0.00001 17 5 C 1S 0.03578 0.31603 0.00001 0.35809 0.15522 18 1PX -0.02239 -0.11107 0.00000 -0.02785 -0.07846 19 1PY 0.00806 0.06023 0.00000 0.07501 -0.11352 20 1PZ 0.00000 0.00001 -0.00056 0.00001 0.00001 21 6 C 1S 0.06688 0.33430 0.00000 0.13788 0.38412 22 1PX -0.03217 -0.01592 0.00000 0.14975 -0.05652 23 1PY 0.02945 0.12999 0.00000 0.04892 0.00719 24 1PZ 0.00000 0.00001 -0.00267 -0.00002 0.00001 25 7 C 1S 0.24890 0.08721 0.00000 -0.28023 0.30508 26 1PX -0.03782 0.09865 -0.00001 -0.07439 0.07709 27 1PY 0.10574 0.02273 0.00000 -0.06471 -0.02104 28 1PZ 0.00001 -0.00001 -0.05010 0.00001 -0.00001 29 8 C 1S 0.24888 0.08722 0.00000 -0.28020 -0.30509 30 1PX -0.03782 0.09864 -0.00001 -0.07438 -0.07710 31 1PY -0.10574 -0.02273 0.00000 0.06472 -0.02103 32 1PZ 0.00000 -0.00001 -0.05010 0.00001 0.00001 33 9 H 1S 0.01996 0.09568 0.00000 0.03829 -0.17248 34 10 H 1S 0.00705 0.08880 0.00000 0.13342 -0.06553 35 11 H 1S 0.00705 0.08880 0.00000 0.13342 0.06554 36 12 H 1S 0.01996 0.09568 0.00000 0.03828 0.17248 37 13 H 1S 0.08557 0.02930 0.02107 -0.09910 0.13855 38 14 H 1S 0.08556 0.02930 0.02107 -0.09909 -0.13855 39 15 H 1S 0.08556 0.02930 -0.02107 -0.09909 -0.13855 40 16 H 1S 0.08557 0.02930 -0.02107 -0.09910 0.13855 41 17 O 1S 0.32626 -0.17558 -0.58722 0.25023 0.00000 42 1PX 0.12041 -0.03568 -0.13618 0.01092 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 -0.02789 44 1PZ -0.20502 0.09364 0.15661 -0.09979 0.00000 45 18 O 1S 0.32626 -0.17558 0.58722 0.25021 0.00000 46 1PX 0.12047 -0.03570 0.13623 0.01095 0.00000 47 1PY -0.00001 0.00000 -0.00001 0.00000 -0.02789 48 1PZ 0.20499 -0.09363 0.15657 0.09978 0.00000 49 19 S 1S 0.62011 -0.17554 0.00000 0.05236 0.00000 50 1PX -0.05297 0.13044 -0.00007 -0.25468 0.00000 51 1PY -0.00001 0.00000 0.00001 0.00001 -0.12064 52 1PZ 0.00001 -0.00002 -0.45504 0.00004 0.00000 53 1D 0 0.04005 -0.02979 -0.00002 0.04991 0.00000 54 1D+1 0.00001 -0.00001 0.10001 0.00001 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.01768 -0.00612 0.00001 0.01163 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 -0.01983 6 7 8 9 10 O O O O O Eigenvalues -- -0.91473 -0.89282 -0.79319 -0.76060 -0.72277 1 1 C 1S 0.05270 -0.22526 -0.19996 0.24569 -0.06345 2 1PX -0.17177 -0.19131 0.07540 0.09783 0.11079 3 1PY -0.03526 -0.05704 -0.31925 -0.15765 0.09850 4 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0.00002 -0.00002 -0.00001 0.00004 -0.00001 25 7 C 1S 0.38432 0.24457 0.16186 -0.17538 -0.14980 26 1PX -0.02049 -0.09941 -0.06435 0.21018 -0.18820 27 1PY -0.02822 0.01693 -0.16507 0.04847 0.22199 28 1PZ 0.00000 0.00001 0.00000 -0.00002 0.00003 29 8 C 1S -0.38429 0.24465 0.16187 0.17540 -0.14978 30 1PX 0.02046 -0.09940 -0.06434 -0.21016 -0.18820 31 1PY -0.02822 -0.01692 0.16507 0.04849 -0.22196 32 1PZ 0.00000 0.00001 0.00001 0.00003 0.00002 33 9 H 1S 0.12748 -0.05757 0.25058 -0.03003 0.02038 34 10 H 1S 0.12162 0.18164 -0.04503 0.21173 -0.08185 35 11 H 1S -0.12158 0.18167 -0.04502 -0.21172 -0.08186 36 12 H 1S -0.12748 -0.05755 0.25058 0.03003 0.02038 37 13 H 1S 0.17974 0.10673 0.13439 -0.11074 -0.13527 38 14 H 1S -0.17972 0.10677 0.13439 0.11076 -0.13524 39 15 H 1S -0.17972 0.10677 0.13439 0.11076 -0.13524 40 16 H 1S 0.17974 0.10672 0.13439 -0.11074 -0.13526 41 17 O 1S -0.00003 -0.22337 -0.05091 0.00001 -0.38899 42 1PX 0.00000 0.03438 0.00708 0.00000 0.13477 43 1PY -0.05629 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 1.23314 32 1PZ 0.00000 1.25943 33 9 H 1S 0.00000 0.00000 0.84247 34 10 H 1S 0.00000 0.00000 0.00000 0.84884 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.84884 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.84247 37 13 H 1S 0.00000 0.77278 38 14 H 1S 0.00000 0.00000 0.77279 39 15 H 1S 0.00000 0.00000 0.00000 0.77279 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.77278 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 O 1S 1.87847 42 1PX 0.00000 1.72623 43 1PY 0.00000 0.00000 1.83956 44 1PZ 0.00000 0.00000 0.00000 1.48016 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.87847 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PX 1.72612 47 1PY 0.00000 1.83956 48 1PZ 0.00000 0.00000 1.48027 49 19 S 1S 0.00000 0.00000 0.00000 1.21543 50 1PX 0.00000 0.00000 0.00000 0.00000 0.65768 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 0.67433 52 1PZ 0.00000 0.63869 53 1D 0 0.00000 0.00000 0.12821 54 1D+1 0.00000 0.00000 0.00000 0.09426 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.05861 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1D+2 0.01417 57 1D-2 0.00000 0.07367 Gross orbital populations: 1 1 1 C 1S 1.08285 2 1PX 0.92091 3 1PY 0.94873 4 1PZ 1.00451 5 2 C 1S 1.08285 6 1PX 0.92092 7 1PY 0.94872 8 1PZ 1.00450 9 3 C 1S 1.10632 10 1PX 0.97268 11 1PY 1.07361 12 1PZ 1.01693 13 4 C 1S 1.10575 14 1PX 1.03965 15 1PY 0.99559 16 1PZ 0.99621 17 5 C 1S 1.10575 18 1PX 1.03965 19 1PY 0.99559 20 1PZ 0.99621 21 6 C 1S 1.10632 22 1PX 0.97268 23 1PY 1.07361 24 1PZ 1.01693 25 7 C 1S 1.14662 26 1PX 1.15823 27 1PY 1.23314 28 1PZ 1.25944 29 8 C 1S 1.14663 30 1PX 1.15822 31 1PY 1.23314 32 1PZ 1.25943 33 9 H 1S 0.84247 34 10 H 1S 0.84884 35 11 H 1S 0.84884 36 12 H 1S 0.84247 37 13 H 1S 0.77278 38 14 H 1S 0.77279 39 15 H 1S 0.77279 40 16 H 1S 0.77278 41 17 O 1S 1.87847 42 1PX 1.72623 43 1PY 1.83956 44 1PZ 1.48016 45 18 O 1S 1.87847 46 1PX 1.72612 47 1PY 1.83956 48 1PZ 1.48027 49 19 S 1S 1.21543 50 1PX 0.65768 51 1PY 0.67433 52 1PZ 0.63869 53 1D 0 0.12821 54 1D+1 0.09426 55 1D-1 0.05861 56 1D+2 0.01417 57 1D-2 0.07367 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.956995 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.956990 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169543 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137200 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137204 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169541 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 C 4.797437 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.797423 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842472 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848843 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.848843 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842473 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.772784 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.772790 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.772790 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.772783 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.924412 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.924413 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 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 O 0.000000 19 S 3.555063 Mulliken charges: 1 1 C 0.043005 2 C 0.043010 3 C -0.169543 4 C -0.137200 5 C -0.137204 6 C -0.169541 7 C -0.797437 8 C -0.797423 9 H 0.157528 10 H 0.151157 11 H 0.151157 12 H 0.157527 13 H 0.227216 14 H 0.227210 15 H 0.227210 16 H 0.227217 17 O -0.924412 18 O -0.924413 19 S 2.444937 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043005 2 C 0.043010 3 C -0.012015 4 C 0.013957 5 C 0.013954 6 C -0.012014 7 C -0.343004 8 C -0.343003 17 O -0.924412 18 O -0.924413 19 S 2.444937 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5908 Y= -0.0002 Z= -0.0007 Tot= 5.5908 N-N= 3.409554944318D+02 E-N=-6.097530025352D+02 KE=-3.445625182125D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.177950 -1.008234 2 O -1.119372 -1.081422 3 O -1.044491 -0.846453 4 O -1.031833 -0.985936 5 O -0.998141 -1.003137 6 O -0.914734 -0.917649 7 O -0.892820 -0.861535 8 O -0.793193 -0.778470 9 O -0.760602 -0.731992 10 O -0.722768 -0.651023 11 O -0.645415 -0.624221 12 O -0.598476 -0.585377 13 O -0.595708 -0.562519 14 O -0.595359 -0.506955 15 O -0.555588 -0.499108 16 O -0.548467 -0.543436 17 O -0.539034 -0.473674 18 O -0.534197 -0.487154 19 O -0.523555 -0.436691 20 O -0.522455 -0.393964 21 O -0.480354 -0.458325 22 O -0.476171 -0.442125 23 O -0.459285 -0.434143 24 O -0.432994 -0.302655 25 O -0.428062 -0.264062 26 O -0.421008 -0.258055 27 O -0.406571 -0.303737 28 O -0.372901 -0.395687 29 O -0.361007 -0.390388 30 V -0.007599 -0.287284 31 V -0.007491 -0.285199 32 V 0.024209 -0.191560 33 V 0.076891 -0.243512 34 V 0.096695 -0.192349 35 V 0.107131 -0.158264 36 V 0.122469 -0.171705 37 V 0.133521 -0.124330 38 V 0.138865 -0.114694 39 V 0.145663 -0.223570 40 V 0.159374 -0.193446 41 V 0.162722 -0.176986 42 V 0.164690 -0.182296 43 V 0.169500 -0.270445 44 V 0.172258 -0.200573 45 V 0.177176 -0.211881 46 V 0.187902 -0.248163 47 V 0.197813 -0.259604 48 V 0.204056 -0.266006 49 V 0.206645 -0.257918 50 V 0.209414 -0.234429 51 V 0.211489 -0.228988 52 V 0.214908 -0.200606 53 V 0.322323 -0.117576 54 V 0.327388 -0.116771 55 V 0.329698 -0.111642 56 V 0.345438 -0.076572 57 V 0.362149 -0.039386 Total kinetic energy from orbitals=-3.445625182125D+01 1|1| IMPERIAL COLLEGE-CHWS-281|FOpt|RPM6|ZDO|C8H8O2S1|FD915|07-Mar-201 8|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-2.4984480613,-1.4096029564,0.533 5971122|C,-1.0796617067,-1.409650756,0.5335578918|C,-0.3800344203,-0.2 043475849,0.5336763755|C,-1.0908326073,1.0039163235,0.5338358781|C,-2. 4871226339,1.0039618275,0.5338756005|C,-3.1979991888,-0.204256241,0.53 37560627|C,-3.1382488911,-2.755829849,0.5334574274|C,-0.439951503,-2.7 559159208,0.5333874528|H,0.708434911,-0.1999953764,0.5336453901|H,-0.5 469766876,1.9478985626,0.5339291887|H,-3.0309175346,1.9479790797,0.533 9999999|H,-4.2864680394,-0.1998325618,0.5337870399|H,-3.8082294763,-2. 8899007897,1.4082788157|H,0.2300424051,-2.8900495917,1.4081832863|H,0. 2300337387,-2.889838882,-0.3414460338|H,-3.8083010473,-2.8896845483,-0 .3413428155|O,-1.7892233233,-4.6516043407,-0.7119616802|O,-1.789153093 3,-4.6519584249,1.7782674098|S,-1.7891662305,-3.9155245096,0.533257438 1||Version=EM64W-G09RevD.01|State=1-A|HF=-0.1016442|RMSD=5.045e-009|RM SF=1.203e-004|Dipole=0.0000041,2.199596,0.0002916|PG=C01 [X(C8H8O2S1)] ||@ NATURE REVEALS EVERY SECRET ONCE. - RALPH WALDO EMERSON Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 07 13:01:44 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Tutorial\Third section\DA\Wednesday Fresh Start\DA\cheletropic_product_initial_minimisation_2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.4984480613,-1.4096029564,0.5335971122 C,0,-1.0796617067,-1.409650756,0.5335578918 C,0,-0.3800344203,-0.2043475849,0.5336763755 C,0,-1.0908326073,1.0039163235,0.5338358781 C,0,-2.4871226339,1.0039618275,0.5338756005 C,0,-3.1979991888,-0.204256241,0.5337560627 C,0,-3.1382488911,-2.755829849,0.5334574274 C,0,-0.439951503,-2.7559159208,0.5333874528 H,0,0.708434911,-0.1999953764,0.5336453901 H,0,-0.5469766876,1.9478985626,0.5339291887 H,0,-3.0309175346,1.9479790797,0.5339999999 H,0,-4.2864680394,-0.1998325618,0.5337870399 H,0,-3.8082294763,-2.8899007897,1.4082788157 H,0,0.2300424051,-2.8900495917,1.4081832863 H,0,0.2300337387,-2.889838882,-0.3414460338 H,0,-3.8083010473,-2.8896845483,-0.3413428155 O,0,-1.7892233233,-4.6516043407,-0.7119616802 O,0,-1.7891530933,-4.6519584249,1.7782674098 S,0,-1.7891662305,-3.9155245096,0.5332574381 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4188 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3936 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.4905 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3936 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.4905 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4018 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0885 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3963 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0894 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4018 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0894 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0885 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.11 calculate D2E/DX2 analytically ! ! R14 R(7,16) 1.11 calculate D2E/DX2 analytically ! ! R15 R(7,19) 1.779 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.11 calculate D2E/DX2 analytically ! ! R17 R(8,15) 1.11 calculate D2E/DX2 analytically ! ! R18 R(8,19) 1.7791 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.4465 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.4465 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.1317 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 115.4177 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 124.4506 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.1314 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 115.4178 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 124.4508 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.3992 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.3624 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 120.2384 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.4693 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 119.585 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 119.9456 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.4693 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 119.9457 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 119.585 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.3991 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 120.3626 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 120.2383 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 111.5981 calculate D2E/DX2 analytically ! ! A20 A(1,7,16) 111.5981 calculate D2E/DX2 analytically ! ! A21 A(1,7,19) 105.2633 calculate D2E/DX2 analytically ! ! A22 A(13,7,16) 104.0162 calculate D2E/DX2 analytically ! ! A23 A(13,7,19) 112.2754 calculate D2E/DX2 analytically ! ! A24 A(16,7,19) 112.2754 calculate D2E/DX2 analytically ! ! A25 A(2,8,14) 111.5987 calculate D2E/DX2 analytically ! ! A26 A(2,8,15) 111.599 calculate D2E/DX2 analytically ! ! A27 A(2,8,19) 105.2622 calculate D2E/DX2 analytically ! ! A28 A(14,8,15) 104.0176 calculate D2E/DX2 analytically ! ! A29 A(14,8,19) 112.2745 calculate D2E/DX2 analytically ! ! A30 A(15,8,19) 112.2746 calculate D2E/DX2 analytically ! ! A31 A(7,19,8) 98.639 calculate D2E/DX2 analytically ! ! A32 A(7,19,17) 109.377 calculate D2E/DX2 analytically ! ! A33 A(7,19,18) 109.3772 calculate D2E/DX2 analytically ! ! A34 A(8,19,17) 109.3766 calculate D2E/DX2 analytically ! ! A35 A(8,19,18) 109.3764 calculate D2E/DX2 analytically ! ! A36 A(17,19,18) 118.8069 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0001 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.9999 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.9999 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0002 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -180.0 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.9999 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 0.0001 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 122.0465 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,16) -122.0482 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,19) -0.0009 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -57.9536 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,16) 57.9518 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,19) 179.999 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 0.0001 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.9999 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) -179.9999 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) 0.0001 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -122.0446 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) 122.0474 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,19) 0.0012 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 57.9553 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) -57.9526 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,19) -179.9989 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 180.0 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) 0.0 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) 180.0 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) 0.0 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -180.0 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -180.0 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.0 calculate D2E/DX2 analytically ! ! D37 D(1,7,19,8) 0.0014 calculate D2E/DX2 analytically ! ! D38 D(1,7,19,17) -114.1513 calculate D2E/DX2 analytically ! ! D39 D(1,7,19,18) 114.1539 calculate D2E/DX2 analytically ! ! D40 D(13,7,19,8) -121.6065 calculate D2E/DX2 analytically ! ! D41 D(13,7,19,17) 124.2408 calculate D2E/DX2 analytically ! ! D42 D(13,7,19,18) -7.454 calculate D2E/DX2 analytically ! ! D43 D(16,7,19,8) 121.6092 calculate D2E/DX2 analytically ! ! D44 D(16,7,19,17) 7.4566 calculate D2E/DX2 analytically ! ! D45 D(16,7,19,18) -124.2382 calculate D2E/DX2 analytically ! ! D46 D(2,8,19,7) -0.0015 calculate D2E/DX2 analytically ! ! D47 D(2,8,19,17) 114.1515 calculate D2E/DX2 analytically ! ! D48 D(2,8,19,18) -114.1546 calculate D2E/DX2 analytically ! ! D49 D(14,8,19,7) 121.6058 calculate D2E/DX2 analytically ! ! D50 D(14,8,19,17) -124.2412 calculate D2E/DX2 analytically ! ! D51 D(14,8,19,18) 7.4527 calculate D2E/DX2 analytically ! ! D52 D(15,8,19,7) -121.6094 calculate D2E/DX2 analytically ! ! D53 D(15,8,19,17) -7.4564 calculate D2E/DX2 analytically ! ! D54 D(15,8,19,18) 124.2375 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.498448 -1.409603 0.533597 2 6 0 -1.079662 -1.409651 0.533558 3 6 0 -0.380034 -0.204348 0.533676 4 6 0 -1.090833 1.003916 0.533836 5 6 0 -2.487123 1.003962 0.533876 6 6 0 -3.197999 -0.204256 0.533756 7 6 0 -3.138249 -2.755830 0.533457 8 6 0 -0.439952 -2.755916 0.533387 9 1 0 0.708435 -0.199995 0.533645 10 1 0 -0.546977 1.947899 0.533929 11 1 0 -3.030918 1.947979 0.534000 12 1 0 -4.286468 -0.199833 0.533787 13 1 0 -3.808229 -2.889901 1.408279 14 1 0 0.230042 -2.890050 1.408183 15 1 0 0.230034 -2.889839 -0.341446 16 1 0 -3.808301 -2.889685 -0.341343 17 8 0 -1.789223 -4.651604 -0.711962 18 8 0 -1.789153 -4.651958 1.778267 19 16 0 -1.789166 -3.915525 0.533257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418786 0.000000 3 C 2.437277 1.393641 0.000000 4 C 2.794004 2.413593 1.401833 0.000000 5 C 2.413591 2.794006 2.428957 1.396290 0.000000 6 C 1.393640 2.437279 2.817965 2.428957 1.401833 7 C 1.490527 2.459671 3.757367 4.281075 3.815757 8 C 2.459668 1.490523 2.552272 3.815755 4.281074 9 H 3.427426 2.158832 1.088478 2.164894 3.414835 10 H 3.883434 3.399543 2.158711 1.089441 2.157587 11 H 3.399541 3.883436 3.414629 2.157588 1.089441 12 H 2.158833 3.427429 3.906436 3.414835 2.164894 13 H 2.161453 3.225114 4.441807 4.828116 4.203816 14 H 3.225102 2.161452 2.889628 4.203827 4.828118 15 H 3.225122 2.161456 2.889617 4.203824 4.828127 16 H 2.161452 3.225124 4.441813 4.828116 4.203808 17 O 3.544713 3.544723 4.828615 5.833067 5.833061 18 O 3.544739 3.544748 4.828650 5.833111 5.833104 19 S 2.604366 2.604381 3.969696 4.968759 4.968751 6 7 8 9 10 6 C 0.000000 7 C 2.552273 0.000000 8 C 3.757365 2.698297 0.000000 9 H 3.906436 4.618362 2.802057 0.000000 10 H 3.414629 5.370266 4.705032 2.487872 0.000000 11 H 2.158711 4.705033 5.370264 4.312372 2.483941 12 H 1.088478 2.802058 4.618360 4.994903 4.312371 13 H 2.889612 1.110028 3.482626 5.329243 5.899539 14 H 4.441799 3.482606 1.110023 2.868809 4.977331 15 H 4.441817 3.482634 1.110022 2.868782 4.977322 16 H 2.889601 1.110028 3.482646 5.329253 5.899538 17 O 4.828599 2.639110 2.639141 5.254204 6.829997 18 O 4.828634 2.639113 2.639138 5.254237 6.830043 19 S 3.969675 1.779021 1.779065 4.476960 5.993560 11 12 13 14 15 11 H 0.000000 12 H 2.487871 0.000000 13 H 4.977314 2.868783 0.000000 14 H 5.899540 5.329231 4.038272 0.000000 15 H 5.899550 5.329255 4.401035 1.749629 0.000000 16 H 4.977302 2.868763 1.749622 4.401029 4.038335 17 O 6.829987 5.254179 3.416929 3.416947 2.705272 18 O 6.830033 5.254211 2.705256 2.705261 3.416923 19 S 5.993548 4.476928 2.427794 2.427817 2.427819 16 17 18 19 16 H 0.000000 17 O 2.705253 0.000000 18 O 3.416916 2.490229 0.000000 19 S 2.427793 1.446508 1.446508 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698672 -0.709386 -0.000115 2 6 0 0.698680 0.709400 -0.000075 3 6 0 1.904011 1.408980 -0.000194 4 6 0 3.112247 0.698134 -0.000353 5 6 0 3.112237 -0.698156 -0.000393 6 6 0 1.903992 -1.408985 -0.000274 7 6 0 -0.647580 -1.349134 0.000025 8 6 0 -0.647560 1.349163 0.000095 9 1 0 1.908406 2.497449 -0.000163 10 1 0 4.056250 1.241953 -0.000447 11 1 0 4.056233 -1.241988 -0.000517 12 1 0 1.908372 -2.497454 -0.000305 13 1 0 -0.781677 -2.019110 -0.874796 14 1 0 -0.781667 2.019162 -0.874701 15 1 0 -0.781457 2.019154 0.874929 16 1 0 -0.781461 -2.019181 0.874825 17 8 0 -2.543301 -0.000034 1.245444 18 8 0 -2.543655 0.000036 -1.244785 19 16 0 -1.807221 -0.000006 0.000225 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5281343 0.6757991 0.5999506 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.320299231474 -1.340545859239 -0.000216531427 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.320314135286 1.340571793480 -0.000142415651 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 3.598058925548 2.662586361074 -0.000366317324 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 5.881294086752 1.319282835390 -0.000667733707 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 5.881276513393 -1.319322918313 -0.000742797992 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 3.598022530811 -2.662595306209 -0.000516904444 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 25 - 28 -1.223748360780 -2.549494355959 0.000047434519 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 29 - 32 -1.223710878895 2.549548735152 0.000179667357 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 33 - 33 3.606364140000 4.719494976782 -0.000307763444 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 34 - 34 7.665202329663 2.346951563024 -0.000844065133 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 35 - 35 7.665170249934 -2.347016370498 -0.000977878946 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 36 - 36 3.606301340841 -4.719503664537 -0.000575442733 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -1.477155413496 -3.815564231347 -1.653125404441 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -1.477137088227 3.815663679879 -1.652944880048 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 39 - 39 -1.476738905239 3.815647287129 1.653375368906 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 -1.476746781883 -3.815699496952 1.653180314562 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 O17 Shell 17 SP 6 bf 41 - 44 -4.806142899073 -0.000064878140 2.353548468511 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 O18 Shell 18 SP 6 bf 45 - 48 -4.806812016153 0.000067863716 -2.352302519754 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 -3.415153603208 -0.000011583772 0.000425359576 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 340.9554944318 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Tutorial\Third section\DA\Wednesday Fresh Start\DA\cheletropic_product_initial_minimisation_2.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) = -0.101644153508 A.U. after 2 cycles NFock= 1 Conv=0.16D-08 -V/T= 0.9971 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=2.38D-01 Max=3.88D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.49D-02 Max=4.75D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=7.57D-03 Max=7.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=1.77D-03 Max=1.58D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=5.87D-04 Max=4.66D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=1.53D-04 Max=1.32D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 56 RMS=2.83D-05 Max=3.39D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 47 RMS=7.00D-06 Max=7.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 27 RMS=1.09D-06 Max=8.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 10 RMS=1.41D-07 Max=9.81D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.81D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.42D-09 Max=1.65D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 81.57 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 -- -1.17795 -1.11937 -1.04449 -1.03183 -0.99814 Alpha occ. eigenvalues -- -0.91473 -0.89282 -0.79319 -0.76060 -0.72277 Alpha occ. eigenvalues -- -0.64542 -0.59848 -0.59571 -0.59536 -0.55559 Alpha occ. eigenvalues -- -0.54847 -0.53903 -0.53420 -0.52355 -0.52245 Alpha occ. eigenvalues -- -0.48035 -0.47617 -0.45929 -0.43299 -0.42806 Alpha occ. eigenvalues -- -0.42101 -0.40657 -0.37290 -0.36101 Alpha virt. eigenvalues -- -0.00760 -0.00749 0.02421 0.07689 0.09670 Alpha virt. eigenvalues -- 0.10713 0.12247 0.13352 0.13886 0.14566 Alpha virt. eigenvalues -- 0.15937 0.16272 0.16469 0.16950 0.17226 Alpha virt. eigenvalues -- 0.17718 0.18790 0.19781 0.20406 0.20664 Alpha virt. eigenvalues -- 0.20941 0.21149 0.21491 0.32232 0.32739 Alpha virt. eigenvalues -- 0.32970 0.34544 0.36215 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17795 -1.11937 -1.04449 -1.03183 -0.99814 1 1 C 1S 0.19765 0.37283 0.00000 -0.23059 0.28922 2 1PX -0.06157 0.09869 0.00000 0.17688 0.02737 3 1PY 0.04094 0.06822 0.00000 -0.04614 -0.20376 4 1PZ 0.00001 -0.00001 -0.01282 -0.00002 -0.00001 5 2 C 1S 0.19764 0.37283 0.00000 -0.23057 -0.28925 6 1PX -0.06156 0.09869 0.00000 0.17688 -0.02736 7 1PY -0.04095 -0.06822 0.00000 0.04615 -0.20375 8 1PZ 0.00001 -0.00001 -0.01282 -0.00002 0.00000 9 3 C 1S 0.06688 0.33430 0.00000 0.13790 -0.38411 10 1PX -0.03217 -0.01592 0.00000 0.14974 0.05653 11 1PY -0.02945 -0.12999 0.00000 -0.04892 0.00718 12 1PZ 0.00000 0.00000 -0.00267 -0.00002 -0.00001 13 4 C 1S 0.03578 0.31603 0.00001 0.35810 -0.15520 14 1PX -0.02239 -0.11107 0.00000 -0.02786 0.07846 15 1PY -0.00806 -0.06023 0.00000 -0.07501 -0.11352 16 1PZ 0.00000 0.00001 -0.00056 0.00000 -0.00001 17 5 C 1S 0.03578 0.31603 0.00001 0.35809 0.15522 18 1PX -0.02239 -0.11107 0.00000 -0.02785 -0.07846 19 1PY 0.00806 0.06023 0.00000 0.07501 -0.11352 20 1PZ 0.00000 0.00001 -0.00056 0.00001 0.00001 21 6 C 1S 0.06688 0.33430 0.00000 0.13788 0.38412 22 1PX -0.03217 -0.01592 0.00000 0.14975 -0.05652 23 1PY 0.02945 0.12999 0.00000 0.04892 0.00719 24 1PZ 0.00000 0.00001 -0.00267 -0.00002 0.00001 25 7 C 1S 0.24890 0.08721 0.00000 -0.28023 0.30508 26 1PX -0.03782 0.09865 -0.00001 -0.07439 0.07709 27 1PY 0.10574 0.02273 0.00000 -0.06471 -0.02104 28 1PZ 0.00001 -0.00001 -0.05010 0.00001 -0.00001 29 8 C 1S 0.24888 0.08722 0.00000 -0.28020 -0.30509 30 1PX -0.03782 0.09864 -0.00001 -0.07438 -0.07710 31 1PY -0.10574 -0.02273 0.00000 0.06472 -0.02103 32 1PZ 0.00000 -0.00001 -0.05010 0.00001 0.00001 33 9 H 1S 0.01996 0.09568 0.00000 0.03829 -0.17248 34 10 H 1S 0.00705 0.08880 0.00000 0.13342 -0.06553 35 11 H 1S 0.00705 0.08880 0.00000 0.13342 0.06554 36 12 H 1S 0.01996 0.09568 0.00000 0.03828 0.17248 37 13 H 1S 0.08557 0.02930 0.02107 -0.09910 0.13855 38 14 H 1S 0.08556 0.02930 0.02107 -0.09909 -0.13855 39 15 H 1S 0.08556 0.02930 -0.02107 -0.09909 -0.13855 40 16 H 1S 0.08557 0.02930 -0.02107 -0.09910 0.13855 41 17 O 1S 0.32626 -0.17558 -0.58722 0.25023 0.00000 42 1PX 0.12041 -0.03568 -0.13618 0.01092 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 -0.02789 44 1PZ -0.20502 0.09364 0.15661 -0.09979 0.00000 45 18 O 1S 0.32626 -0.17558 0.58722 0.25021 0.00000 46 1PX 0.12047 -0.03570 0.13623 0.01095 0.00000 47 1PY -0.00001 0.00000 -0.00001 0.00000 -0.02789 48 1PZ 0.20499 -0.09363 0.15657 0.09978 0.00000 49 19 S 1S 0.62011 -0.17554 0.00000 0.05236 0.00000 50 1PX -0.05297 0.13044 -0.00007 -0.25468 0.00000 51 1PY -0.00001 0.00000 0.00001 0.00001 -0.12064 52 1PZ 0.00001 -0.00002 -0.45504 0.00004 0.00000 53 1D 0 0.04005 -0.02979 -0.00002 0.04991 0.00000 54 1D+1 0.00001 -0.00001 0.10001 0.00001 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.01768 -0.00612 0.00001 0.01163 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 -0.01983 6 7 8 9 10 O O O O O Eigenvalues -- -0.91473 -0.89282 -0.79319 -0.76060 -0.72277 1 1 C 1S 0.05270 -0.22526 -0.19996 0.24569 -0.06345 2 1PX -0.17177 -0.19131 0.07540 0.09783 0.11079 3 1PY -0.03526 -0.05704 -0.31925 -0.15765 0.09850 4 1PZ 0.00002 0.00002 -0.00002 -0.00002 -0.00001 5 2 C 1S -0.05276 -0.22523 -0.19994 -0.24569 -0.06347 6 1PX 0.17174 -0.19134 0.07540 -0.09785 0.11077 7 1PY -0.03524 0.05706 0.31926 -0.15762 -0.09852 8 1PZ -0.00002 0.00002 0.00000 0.00001 -0.00001 9 3 C 1S 0.29552 -0.16045 0.30744 -0.07744 0.08783 10 1PX 0.13210 0.17540 0.02031 0.32338 0.06188 11 1PY -0.01001 0.02235 0.18904 0.00564 -0.02918 12 1PZ -0.00002 -0.00002 0.00000 -0.00004 -0.00001 13 4 C 1S 0.24124 0.32266 -0.09299 0.28157 -0.06364 14 1PX -0.06922 0.14483 -0.11934 0.05312 -0.14114 15 1PY 0.16970 -0.12231 0.19277 0.18913 0.07434 16 1PZ 0.00001 -0.00002 0.00002 0.00000 0.00002 17 5 C 1S -0.24117 0.32271 -0.09298 -0.28156 -0.06367 18 1PX 0.06925 0.14482 -0.11935 -0.05311 -0.14115 19 1PY 0.16973 0.12227 -0.19278 0.18913 -0.07433 20 1PZ 0.00000 -0.00001 0.00001 0.00001 0.00001 21 6 C 1S -0.29555 -0.16040 0.30744 0.07744 0.08784 22 1PX -0.13206 0.17544 0.02032 -0.32338 0.06186 23 1PY -0.01002 -0.02235 -0.18904 0.00563 0.02918 24 1PZ 0.00002 -0.00002 -0.00001 0.00004 -0.00001 25 7 C 1S 0.38432 0.24457 0.16186 -0.17538 -0.14980 26 1PX -0.02049 -0.09941 -0.06435 0.21018 -0.18820 27 1PY -0.02822 0.01693 -0.16507 0.04847 0.22199 28 1PZ 0.00000 0.00001 0.00000 -0.00002 0.00003 29 8 C 1S -0.38429 0.24465 0.16187 0.17540 -0.14978 30 1PX 0.02046 -0.09940 -0.06434 -0.21016 -0.18820 31 1PY -0.02822 -0.01692 0.16507 0.04849 -0.22196 32 1PZ 0.00000 0.00001 0.00001 0.00003 0.00002 33 9 H 1S 0.12748 -0.05757 0.25058 -0.03003 0.02038 34 10 H 1S 0.12162 0.18164 -0.04503 0.21173 -0.08185 35 11 H 1S -0.12158 0.18167 -0.04502 -0.21172 -0.08186 36 12 H 1S -0.12748 -0.05755 0.25058 0.03003 0.02038 37 13 H 1S 0.17974 0.10673 0.13439 -0.11074 -0.13527 38 14 H 1S -0.17972 0.10677 0.13439 0.11076 -0.13524 39 15 H 1S -0.17972 0.10677 0.13439 0.11076 -0.13524 40 16 H 1S 0.17974 0.10672 0.13439 -0.11074 -0.13526 41 17 O 1S -0.00003 -0.22337 -0.05091 0.00001 -0.38899 42 1PX 0.00000 0.03438 0.00708 0.00000 0.13477 43 1PY -0.05629 0.00000 0.00000 0.08292 0.00001 44 1PZ 0.00000 0.03053 -0.00382 0.00001 -0.16263 45 18 O 1S -0.00003 -0.22337 -0.05092 0.00001 -0.38899 46 1PX 0.00000 0.03437 0.00708 0.00000 0.13482 47 1PY -0.05629 0.00001 0.00000 0.08292 0.00000 48 1PZ -0.00001 -0.03054 0.00382 0.00000 0.16259 49 19 S 1S 0.00001 0.12756 0.02466 -0.00001 0.39192 50 1PX 0.00002 0.20995 0.00847 0.00000 0.12909 51 1PY -0.20767 0.00002 -0.00001 0.21009 0.00000 52 1PZ -0.00001 -0.00003 0.00000 0.00001 -0.00002 53 1D 0 -0.00001 -0.04120 -0.00723 0.00000 -0.01806 54 1D+1 0.00000 -0.00001 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 -0.02029 -0.01691 0.00000 -0.00975 57 1D-2 -0.03250 0.00000 0.00000 0.02236 0.00000 11 12 13 14 15 O O O O O Eigenvalues -- -0.64542 -0.59848 -0.59571 -0.59536 -0.55559 1 1 C 1S -0.06684 0.18962 0.00014 -0.09029 0.10923 2 1PX 0.20890 -0.16476 0.00027 -0.14180 0.15237 3 1PY -0.02641 -0.08522 -0.00031 0.17956 -0.01116 4 1PZ -0.00003 0.00003 0.27437 0.00048 -0.00001 5 2 C 1S -0.06684 -0.18963 0.00016 -0.09029 -0.10923 6 1PX 0.20889 0.16475 0.00026 -0.14181 -0.15234 7 1PY 0.02640 -0.08522 0.00030 -0.17955 -0.01113 8 1PZ -0.00002 -0.00001 0.27436 0.00047 0.00001 9 3 C 1S -0.07125 0.18956 -0.00006 0.02925 -0.02312 10 1PX -0.06014 -0.00775 -0.00054 0.33093 0.04566 11 1PY -0.29985 0.21570 0.00009 -0.06110 0.37277 12 1PZ 0.00000 0.00001 0.14015 0.00020 0.00000 13 4 C 1S -0.02047 -0.19509 0.00001 -0.00055 -0.05026 14 1PX -0.23816 -0.16065 0.00055 -0.31848 0.12832 15 1PY -0.24101 -0.10122 -0.00026 0.15410 0.00242 16 1PZ 0.00002 0.00002 0.08125 0.00018 -0.00002 17 5 C 1S -0.02048 0.19509 -0.00001 -0.00057 0.05026 18 1PX -0.23816 0.16062 0.00054 -0.31850 -0.12829 19 1PY 0.24102 -0.10122 0.00026 -0.15409 0.00245 20 1PZ 0.00003 -0.00002 0.08125 0.00017 0.00002 21 6 C 1S -0.07125 -0.18956 -0.00004 0.02927 0.02313 22 1PX -0.06014 0.00778 -0.00054 0.33093 -0.04570 23 1PY 0.29985 0.21571 -0.00011 0.06108 0.37277 24 1PZ 0.00001 0.00001 0.14016 0.00020 0.00002 25 7 C 1S 0.09127 0.03126 -0.00010 0.05941 -0.02771 26 1PX -0.15550 0.31280 0.00017 -0.07484 -0.16500 27 1PY -0.23933 0.08020 -0.00023 0.12272 0.22436 28 1PZ 0.00001 -0.00002 0.45640 0.00078 0.00008 29 8 C 1S 0.09128 -0.03126 -0.00010 0.05941 0.02771 30 1PX -0.15549 -0.31280 0.00019 -0.07482 0.16498 31 1PY 0.23932 0.08020 0.00020 -0.12270 0.22434 32 1PZ 0.00002 0.00006 0.45636 0.00077 -0.00006 33 9 H 1S -0.22675 0.24497 0.00003 -0.02708 0.25637 34 10 H 1S -0.22342 -0.22918 0.00024 -0.13623 0.05352 35 11 H 1S -0.22343 0.22916 0.00022 -0.13625 -0.05351 36 12 H 1S -0.22675 -0.24498 0.00005 -0.02707 -0.25636 37 13 H 1S 0.14226 -0.04342 -0.22768 -0.01273 -0.08984 38 14 H 1S 0.14226 0.04341 -0.22766 -0.01272 0.08983 39 15 H 1S 0.14227 0.04343 0.22770 -0.01196 0.08978 40 16 H 1S 0.14226 -0.04341 0.22772 -0.01197 -0.08979 41 17 O 1S -0.04996 0.00000 -0.18827 0.21662 0.00001 42 1PX -0.00492 0.00001 0.17031 -0.00469 0.00000 43 1PY 0.00000 0.16414 -0.00001 -0.00002 -0.28667 44 1PZ -0.03615 0.00000 -0.08954 0.28187 0.00001 45 18 O 1S -0.04996 0.00001 0.18754 0.21725 0.00001 46 1PX -0.00490 0.00000 -0.17032 -0.00534 0.00000 47 1PY 0.00000 0.16414 0.00000 0.00000 -0.28666 48 1PZ 0.03615 0.00000 -0.08855 -0.28216 -0.00003 49 19 S 1S 0.00404 0.00000 0.00016 -0.09715 0.00000 50 1PX -0.05853 0.00001 -0.00035 0.22242 0.00002 51 1PY 0.00000 0.22130 -0.00001 -0.00001 -0.34334 52 1PZ 0.00001 0.00001 0.16713 0.00025 -0.00001 53 1D 0 -0.00334 0.00000 0.00002 -0.01831 0.00000 54 1D+1 0.00000 0.00000 0.02439 0.00004 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 -0.02082 0.00000 0.00004 -0.01940 0.00000 57 1D-2 0.00000 -0.00579 0.00000 0.00000 -0.00303 16 17 18 19 20 O O O O O Eigenvalues -- -0.54847 -0.53903 -0.53420 -0.52355 -0.52245 1 1 C 1S 0.00001 0.06415 0.04998 -0.00460 0.00000 2 1PX 0.00001 0.02999 -0.20960 -0.29186 -0.00007 3 1PY 0.00001 0.32019 -0.02273 -0.10506 -0.00004 4 1PZ -0.12899 0.00001 0.00002 -0.00003 0.19591 5 2 C 1S -0.00001 0.06416 -0.04995 -0.00461 0.00000 6 1PX -0.00001 0.02986 0.20968 -0.29183 -0.00007 7 1PY 0.00000 -0.32018 -0.02291 0.10506 0.00003 8 1PZ 0.12902 -0.00001 -0.00002 -0.00003 0.19590 9 3 C 1S -0.00001 -0.03621 0.03184 -0.01230 0.00000 10 1PX 0.00001 0.17989 0.01623 0.17055 0.00007 11 1PY 0.00004 -0.04988 -0.28769 0.01770 0.00000 12 1PZ 0.07014 -0.00002 -0.00001 -0.00007 0.15939 13 4 C 1S 0.00000 -0.02244 0.01815 0.04702 0.00002 14 1PX 0.00002 0.05584 -0.16810 -0.23316 -0.00006 15 1PY 0.00000 0.36922 -0.01426 -0.09765 -0.00003 16 1PZ 0.02322 0.00000 0.00002 -0.00002 0.13669 17 5 C 1S 0.00000 -0.02243 -0.01817 0.04702 0.00002 18 1PX -0.00002 0.05576 0.16818 -0.23313 -0.00006 19 1PY 0.00000 -0.36921 -0.01445 0.09765 0.00003 20 1PZ -0.02321 -0.00002 -0.00002 -0.00002 0.13669 21 6 C 1S 0.00001 -0.03619 -0.03186 -0.01231 0.00000 22 1PX -0.00001 0.17989 -0.01619 0.17055 0.00007 23 1PY 0.00004 0.05005 -0.28766 -0.01773 -0.00001 24 1PZ -0.07012 -0.00002 -0.00001 -0.00007 0.15939 25 7 C 1S 0.00000 0.01592 0.00632 0.00749 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57 1D-2 0.07367 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.956995 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.956990 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169543 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137200 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137204 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169541 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.772784 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.772790 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.772790 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.772783 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.924412 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.924413 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 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 O 0.000000 19 S 3.555063 Mulliken charges: 1 1 C 0.043005 2 C 0.043010 3 C -0.169543 4 C -0.137200 5 C -0.137204 6 C -0.169541 7 C -0.797437 8 C -0.797423 9 H 0.157528 10 H 0.151157 11 H 0.151157 12 H 0.157527 13 H 0.227216 14 H 0.227210 15 H 0.227210 16 H 0.227217 17 O -0.924412 18 O -0.924413 19 S 2.444937 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043005 2 C 0.043010 3 C -0.012015 4 C 0.013957 5 C 0.013954 6 C -0.012015 7 C -0.343004 8 C -0.343003 17 O -0.924412 18 O -0.924413 19 S 2.444937 APT charges: 1 1 C 0.135144 2 C 0.135146 3 C -0.189798 4 C -0.187415 5 C -0.187428 6 C -0.189789 7 C -1.153396 8 C -1.153360 9 H 0.187789 10 H 0.190343 11 H 0.190343 12 H 0.187787 13 H 0.272058 14 H 0.272049 15 H 0.272051 16 H 0.272060 17 O -1.257610 18 O -1.257609 19 S 3.461718 Sum of APT charges = 0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.135144 2 C 0.135146 3 C -0.002009 4 C 0.002928 5 C 0.002915 6 C -0.002002 7 C -0.609277 8 C -0.609260 17 O -1.257610 18 O -1.257609 19 S 3.461718 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5908 Y= -0.0002 Z= -0.0007 Tot= 5.5908 N-N= 3.409554944318D+02 E-N=-6.097530025479D+02 KE=-3.445625181728D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.177950 -1.008234 2 O -1.119372 -1.081422 3 O -1.044491 -0.846453 4 O -1.031833 -0.985936 5 O -0.998141 -1.003137 6 O -0.914734 -0.917649 7 O -0.892820 -0.861535 8 O -0.793193 -0.778470 9 O -0.760602 -0.731992 10 O -0.722768 -0.651023 11 O -0.645415 -0.624221 12 O -0.598476 -0.585377 13 O -0.595708 -0.562519 14 O -0.595359 -0.506955 15 O -0.555588 -0.499108 16 O -0.548467 -0.543436 17 O -0.539034 -0.473674 18 O -0.534197 -0.487154 19 O -0.523555 -0.436691 20 O -0.522455 -0.393964 21 O -0.480354 -0.458325 22 O -0.476171 -0.442125 23 O -0.459285 -0.434143 24 O -0.432994 -0.302655 25 O -0.428062 -0.264062 26 O -0.421008 -0.258055 27 O -0.406571 -0.303737 28 O -0.372901 -0.395687 29 O -0.361007 -0.390388 30 V -0.007599 -0.287284 31 V -0.007491 -0.285199 32 V 0.024209 -0.191560 33 V 0.076891 -0.243512 34 V 0.096695 -0.192349 35 V 0.107131 -0.158264 36 V 0.122469 -0.171705 37 V 0.133521 -0.124330 38 V 0.138865 -0.114694 39 V 0.145663 -0.223570 40 V 0.159374 -0.193446 41 V 0.162722 -0.176986 42 V 0.164690 -0.182296 43 V 0.169500 -0.270445 44 V 0.172258 -0.200573 45 V 0.177176 -0.211881 46 V 0.187902 -0.248163 47 V 0.197813 -0.259604 48 V 0.204056 -0.266006 49 V 0.206645 -0.257918 50 V 0.209414 -0.234429 51 V 0.211489 -0.228988 52 V 0.214908 -0.200606 53 V 0.322323 -0.117576 54 V 0.327388 -0.116771 55 V 0.329698 -0.111642 56 V 0.345438 -0.076572 57 V 0.362149 -0.039386 Total kinetic energy from orbitals=-3.445625181728D+01 Exact polarizability: 112.838 0.001 89.455 -0.008 0.001 42.411 Approx polarizability: 83.519 0.000 79.048 -0.005 0.001 32.934 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 --- -6.1927 -2.0632 -1.9318 -0.0095 0.0840 0.2149 Low frequencies --- 51.4677 128.0252 230.2646 Diagonal vibrational polarizability: 47.7870966 41.0029167 109.2150232 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 -- 51.4670 128.0248 230.2646 Red. masses -- 5.0454 3.8475 3.5045 Frc consts -- 0.0079 0.0372 0.1095 IR Inten -- 7.7805 0.0000 12.2291 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.11 0.00 0.00 -0.04 0.00 0.00 0.20 2 6 0.00 0.00 -0.11 0.00 0.00 0.04 0.00 0.00 0.20 3 6 0.00 0.00 0.03 0.00 0.00 0.22 0.00 0.00 0.16 4 6 0.00 0.00 0.17 0.00 0.00 0.15 0.00 0.00 -0.16 5 6 0.00 0.00 0.17 0.00 0.00 -0.15 0.00 0.00 -0.16 6 6 0.00 0.00 0.03 0.00 0.00 -0.22 0.00 0.00 0.16 7 6 0.00 0.00 -0.22 0.00 0.00 0.12 0.00 0.00 -0.07 8 6 0.00 0.00 -0.22 0.00 0.00 -0.12 0.00 0.00 -0.07 9 1 0.00 0.00 0.03 0.00 0.00 0.39 0.00 0.00 0.27 10 1 0.00 0.00 0.28 0.00 0.00 0.29 0.00 0.00 -0.41 11 1 0.00 0.00 0.28 0.00 0.00 -0.29 0.00 0.00 -0.41 12 1 0.00 0.00 0.03 0.00 0.00 -0.39 0.00 0.00 0.27 13 1 0.01 0.14 -0.33 -0.07 -0.13 0.23 0.15 0.13 -0.19 14 1 0.01 -0.14 -0.33 0.07 -0.13 -0.23 0.15 -0.13 -0.19 15 1 -0.01 0.14 -0.33 -0.07 0.13 -0.23 -0.15 0.13 -0.19 16 1 -0.01 -0.14 -0.33 0.07 0.13 0.23 -0.15 -0.13 -0.19 17 8 0.23 0.00 0.13 0.00 0.18 0.00 0.08 0.00 -0.01 18 8 -0.23 0.00 0.13 0.00 -0.18 0.00 -0.08 0.00 -0.01 19 16 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.06 4 5 6 A A A Frequencies -- 263.3375 298.8761 299.2900 Red. masses -- 3.2565 10.8248 5.8765 Frc consts -- 0.1331 0.5697 0.3101 IR Inten -- 0.0000 13.1063 20.9450 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.17 0.01 0.00 -0.03 0.25 0.00 2 6 0.00 0.00 -0.03 0.17 -0.01 0.00 0.03 0.25 0.00 3 6 0.00 0.00 0.02 0.21 -0.03 0.00 0.16 0.04 0.00 4 6 0.00 0.00 0.04 0.24 0.00 0.00 0.07 -0.16 0.00 5 6 0.00 0.00 -0.04 0.23 0.00 0.00 -0.07 -0.16 0.00 6 6 0.00 0.00 -0.02 0.21 0.03 0.00 -0.16 0.04 0.00 7 6 0.00 0.00 0.18 0.08 0.12 0.00 0.05 0.16 0.00 8 6 0.00 0.00 -0.18 0.08 -0.11 0.00 -0.05 0.16 0.00 9 1 0.00 0.00 0.03 0.22 -0.03 0.00 0.37 0.04 0.00 10 1 0.00 0.00 0.09 0.23 0.02 0.00 0.14 -0.28 0.00 11 1 0.00 0.00 -0.09 0.22 -0.02 0.00 -0.14 -0.28 0.00 12 1 0.00 0.00 -0.03 0.21 0.03 0.00 -0.38 0.04 0.00 13 1 -0.03 -0.24 0.38 0.10 0.12 0.00 0.10 0.13 0.00 14 1 0.03 -0.24 -0.38 0.10 -0.11 0.00 -0.10 0.13 0.00 15 1 -0.03 0.24 -0.38 0.10 -0.11 0.00 -0.10 0.13 0.00 16 1 0.03 0.24 0.38 0.10 0.12 0.00 0.10 0.13 0.00 17 8 0.00 -0.22 0.00 -0.42 0.00 -0.16 0.00 -0.23 0.00 18 8 0.00 0.22 0.00 -0.42 0.00 0.16 0.00 -0.23 0.00 19 16 0.00 0.00 0.00 -0.14 0.00 0.00 0.00 0.01 0.00 7 8 9 A A A Frequencies -- 324.9435 404.2657 450.0761 Red. masses -- 2.6822 2.5580 6.7320 Frc consts -- 0.1669 0.2463 0.8035 IR Inten -- 7.9848 14.3212 151.0214 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.20 -0.02 0.18 0.00 2 6 0.00 0.00 0.01 0.00 0.00 0.20 0.02 0.18 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 -0.17 0.11 0.08 0.00 4 6 0.00 0.00 0.01 0.00 0.00 0.05 0.05 -0.05 0.00 5 6 0.00 0.00 0.01 0.00 0.00 0.05 -0.05 -0.05 0.00 6 6 0.00 0.00 -0.01 0.00 0.00 -0.17 -0.11 0.08 0.00 7 6 0.00 0.00 0.11 0.00 0.00 0.00 0.09 -0.13 0.00 8 6 0.00 0.00 0.11 0.00 0.00 0.00 -0.09 -0.13 0.00 9 1 0.00 0.00 -0.03 0.00 0.00 -0.57 0.23 0.08 0.00 10 1 0.00 0.00 0.04 0.00 0.00 0.11 0.11 -0.15 0.00 11 1 0.00 0.00 0.04 0.00 0.00 0.11 -0.11 -0.15 0.00 12 1 0.00 0.00 -0.03 0.00 0.00 -0.57 -0.23 0.08 0.00 13 1 0.01 -0.30 0.36 0.13 0.12 -0.12 0.30 -0.17 0.00 14 1 0.01 0.30 0.36 0.13 -0.12 -0.12 -0.30 -0.17 0.00 15 1 -0.01 -0.30 0.36 -0.13 0.12 -0.12 -0.30 -0.17 0.00 16 1 -0.01 0.30 0.36 -0.13 -0.12 -0.12 0.30 -0.17 0.00 17 8 0.17 0.00 -0.02 0.02 0.00 -0.01 0.00 0.23 0.00 18 8 -0.17 0.00 -0.02 -0.02 0.00 -0.01 0.00 0.23 0.00 19 16 0.00 0.00 -0.12 0.00 0.00 -0.01 0.00 -0.27 0.00 10 11 12 A A A Frequencies -- 454.9090 495.9842 535.2498 Red. masses -- 2.3527 12.5972 6.0905 Frc consts -- 0.2869 1.8258 1.0281 IR Inten -- 0.0000 151.4442 0.4652 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.13 -0.01 0.01 0.00 -0.22 -0.05 0.00 2 6 0.00 0.00 -0.13 -0.01 -0.01 0.00 0.22 -0.05 0.00 3 6 0.00 0.00 -0.09 0.13 -0.16 0.00 0.18 0.10 0.00 4 6 0.00 0.00 0.19 0.25 0.00 0.00 0.20 0.17 0.00 5 6 0.00 0.00 -0.19 0.25 0.00 0.00 -0.20 0.17 0.00 6 6 0.00 0.00 0.09 0.13 0.16 0.00 -0.18 0.10 0.00 7 6 0.00 0.00 0.00 -0.12 0.11 0.00 -0.23 -0.11 0.00 8 6 0.00 0.00 0.00 -0.12 -0.11 0.00 0.23 -0.11 0.00 9 1 0.00 0.00 -0.20 0.14 -0.15 0.00 0.04 0.10 0.00 10 1 0.00 0.00 0.56 0.19 0.09 0.00 0.28 0.00 0.00 11 1 0.00 0.00 -0.56 0.19 -0.09 0.00 -0.28 0.00 0.00 12 1 0.00 0.00 0.20 0.14 0.15 0.00 -0.04 0.10 0.00 13 1 0.10 0.13 -0.13 -0.09 0.15 -0.02 -0.27 -0.12 0.01 14 1 -0.10 0.13 0.13 -0.09 -0.15 -0.02 0.27 -0.12 -0.01 15 1 0.10 -0.13 0.13 -0.09 -0.15 0.02 0.27 -0.12 0.01 16 1 -0.10 -0.13 -0.13 -0.09 0.15 0.02 -0.27 -0.12 -0.01 17 8 0.00 0.00 0.00 0.17 0.00 0.36 0.00 -0.06 0.00 18 8 0.00 0.00 0.00 0.17 0.00 -0.36 0.00 -0.06 0.00 19 16 0.00 0.00 0.00 -0.36 0.00 0.00 0.00 -0.01 0.00 13 14 15 A A A Frequencies -- 587.0137 637.9939 796.6412 Red. masses -- 6.5187 2.5557 1.1839 Frc consts -- 1.3234 0.6129 0.4427 IR Inten -- 23.0266 0.0000 43.6123 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.00 0.00 0.00 0.00 0.23 0.00 0.00 -0.02 2 6 0.18 0.00 0.00 0.00 0.00 -0.23 0.00 0.00 -0.02 3 6 0.00 0.31 0.00 0.00 0.00 0.10 0.00 0.00 0.05 4 6 -0.20 0.02 0.00 0.00 0.00 -0.08 0.00 0.00 0.06 5 6 -0.20 -0.02 0.00 0.00 0.00 0.08 0.00 0.00 0.06 6 6 0.00 -0.31 0.00 0.00 0.00 -0.10 0.00 0.00 0.05 7 6 0.11 0.20 0.00 0.00 0.00 0.06 0.00 0.00 -0.04 8 6 0.11 -0.20 0.00 0.00 0.00 -0.06 0.00 0.00 -0.04 9 1 -0.01 0.29 0.00 0.00 0.00 0.41 0.00 0.00 -0.39 10 1 -0.08 -0.17 0.00 0.00 0.00 -0.23 0.00 0.00 -0.56 11 1 -0.08 0.17 0.00 0.00 0.00 0.23 0.00 0.00 -0.56 12 1 -0.01 -0.29 0.00 0.00 0.00 -0.41 0.00 0.00 -0.39 13 1 0.16 0.21 -0.02 0.18 0.22 -0.15 -0.06 -0.09 0.06 14 1 0.16 -0.21 -0.02 -0.18 0.22 0.15 -0.06 0.09 0.06 15 1 0.16 -0.21 0.02 0.18 -0.22 0.15 0.06 -0.09 0.06 16 1 0.16 0.21 0.02 -0.18 -0.22 -0.15 0.06 0.09 0.06 17 8 0.01 0.00 0.09 0.00 -0.01 0.00 -0.01 0.00 0.01 18 8 0.01 0.00 -0.09 0.00 0.01 0.00 0.01 0.00 0.01 19 16 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 798.4879 824.6184 850.6523 Red. masses -- 4.5304 5.8530 6.3780 Frc consts -- 1.7018 2.3449 2.7192 IR Inten -- 38.1857 11.6452 199.0113 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.09 -0.05 0.00 0.00 -0.02 0.00 2 6 -0.01 -0.01 0.00 -0.09 -0.05 0.00 0.00 -0.02 0.00 3 6 -0.03 -0.06 0.00 0.05 -0.24 0.00 -0.05 -0.02 0.00 4 6 0.03 -0.01 0.00 0.28 0.17 0.00 -0.08 -0.01 0.00 5 6 0.03 0.01 0.00 -0.28 0.17 0.00 0.08 -0.01 0.00 6 6 -0.03 0.06 0.00 -0.05 -0.24 0.00 0.05 -0.02 0.00 7 6 -0.15 0.32 0.00 0.13 0.14 0.00 -0.24 0.30 0.00 8 6 -0.15 -0.32 0.00 -0.13 0.14 0.00 0.24 0.30 0.00 9 1 -0.04 -0.06 0.00 -0.15 -0.22 0.00 -0.10 -0.01 0.00 10 1 -0.01 0.06 0.00 0.30 0.08 0.00 -0.13 0.09 0.00 11 1 -0.01 -0.06 0.00 -0.30 0.08 0.00 0.13 0.09 0.00 12 1 -0.04 0.06 0.00 0.15 -0.22 0.00 0.10 -0.01 0.00 13 1 -0.26 0.32 -0.02 0.20 0.13 -0.02 -0.25 0.27 -0.03 14 1 -0.26 -0.32 -0.02 -0.20 0.13 0.02 0.25 0.27 0.03 15 1 -0.26 -0.32 0.02 -0.20 0.13 -0.02 0.25 0.27 -0.03 16 1 -0.26 0.32 0.02 0.20 0.13 0.02 -0.25 0.27 0.03 17 8 0.04 0.00 -0.07 0.00 0.02 0.00 0.00 0.02 0.00 18 8 0.04 0.00 0.07 0.00 0.02 0.00 0.00 0.02 0.00 19 16 0.12 0.00 0.00 0.00 -0.04 0.00 0.00 -0.25 0.00 19 20 21 A A A Frequencies -- 874.6420 885.3226 900.2284 Red. masses -- 1.4873 2.9364 1.8415 Frc consts -- 0.6704 1.3560 0.8793 IR Inten -- 0.0000 11.9612 61.8055 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 0.03 -0.11 0.00 0.00 0.00 -0.05 2 6 0.00 0.00 -0.06 0.03 0.11 0.00 0.00 0.00 -0.05 3 6 0.00 0.00 -0.06 0.08 0.17 0.00 0.00 0.00 -0.02 4 6 0.00 0.00 -0.03 0.06 0.00 0.00 0.00 0.00 0.05 5 6 0.00 0.00 0.03 0.06 0.00 0.00 0.00 0.00 0.05 6 6 0.00 0.00 0.06 0.08 -0.17 0.00 0.00 0.00 -0.02 7 6 0.00 0.00 -0.12 -0.17 -0.08 0.00 0.00 0.00 0.15 8 6 0.00 0.00 0.12 -0.17 0.08 0.00 0.00 0.00 0.15 9 1 0.00 0.00 0.42 0.26 0.16 0.00 0.00 0.00 0.07 10 1 0.00 0.00 0.18 0.13 -0.11 0.00 0.00 0.00 -0.29 11 1 0.00 0.00 -0.18 0.13 0.11 0.00 0.00 0.00 -0.29 12 1 0.00 0.00 -0.42 0.26 -0.16 0.00 0.00 0.00 0.07 13 1 0.07 -0.32 0.16 -0.37 -0.08 0.03 -0.06 0.39 -0.18 14 1 -0.07 -0.32 -0.16 -0.37 0.08 0.03 -0.06 -0.39 -0.18 15 1 0.07 0.32 -0.16 -0.37 0.08 -0.03 0.06 0.39 -0.18 16 1 -0.07 0.32 0.16 -0.37 -0.08 -0.03 0.06 -0.39 -0.18 17 8 0.00 0.01 0.00 0.00 0.00 0.00 0.06 0.00 -0.06 18 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.06 0.00 -0.06 19 16 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 913.3009 956.5601 983.6805 Red. masses -- 1.4433 1.4830 1.6447 Frc consts -- 0.7093 0.7995 0.9377 IR Inten -- 0.0000 1.9383 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.00 0.00 0.03 0.00 0.00 0.01 2 6 0.00 0.00 0.07 0.00 0.00 0.03 0.00 0.00 -0.01 3 6 0.00 0.00 -0.09 0.00 0.00 -0.11 0.00 0.00 0.08 4 6 0.00 0.00 -0.05 0.00 0.00 0.07 0.00 0.00 -0.15 5 6 0.00 0.00 0.05 0.00 0.00 0.07 0.00 0.00 0.15 6 6 0.00 0.00 0.09 0.00 0.00 -0.11 0.00 0.00 -0.08 7 6 0.00 0.00 0.07 0.00 0.00 -0.03 0.00 0.00 0.00 8 6 0.00 0.00 -0.07 0.00 0.00 -0.03 0.00 0.00 0.00 9 1 0.00 0.00 0.47 0.00 0.00 0.52 0.00 0.00 -0.32 10 1 0.00 0.00 0.32 0.00 0.00 -0.36 0.00 0.00 0.60 11 1 0.00 0.00 -0.32 0.00 0.00 -0.36 0.00 0.00 -0.60 12 1 0.00 0.00 -0.47 0.00 0.00 0.52 0.00 0.00 0.32 13 1 -0.16 0.21 -0.09 0.17 -0.09 0.03 0.07 -0.02 0.00 14 1 0.16 0.21 0.09 0.17 0.09 0.03 -0.07 -0.02 0.00 15 1 -0.16 -0.21 0.09 -0.17 -0.09 0.03 0.07 0.02 0.00 16 1 0.16 -0.21 -0.09 -0.17 0.09 0.03 -0.07 0.02 0.00 17 8 0.00 -0.01 0.00 -0.02 0.00 0.03 0.00 0.00 0.00 18 8 0.00 0.01 0.00 0.02 0.00 0.03 0.00 0.00 0.00 19 16 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1028.5877 1035.9289 1052.2724 Red. masses -- 15.5387 1.2140 1.1908 Frc consts -- 9.6861 0.7676 0.7769 IR Inten -- 436.5997 93.3277 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 0.00 0.00 0.00 0.06 0.00 0.00 0.08 2 6 -0.03 -0.05 0.00 0.00 0.00 0.06 0.00 0.00 -0.08 3 6 0.08 0.04 0.00 0.00 0.00 -0.03 0.00 0.00 0.02 4 6 -0.01 0.06 0.00 0.00 0.00 0.01 0.00 0.00 0.00 5 6 -0.01 -0.06 0.00 0.00 0.00 0.01 0.00 0.00 0.00 6 6 0.08 -0.04 0.00 0.00 0.00 -0.03 0.00 0.00 -0.02 7 6 -0.03 -0.03 0.00 0.00 0.00 -0.04 0.00 0.00 -0.04 8 6 -0.03 0.03 0.00 0.00 0.00 -0.04 0.00 0.00 0.04 9 1 -0.04 0.04 0.00 0.00 0.00 0.16 0.00 0.00 -0.08 10 1 0.10 -0.14 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 11 1 0.10 0.14 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 12 1 -0.04 -0.04 0.00 0.00 0.00 0.16 0.00 0.00 0.08 13 1 0.12 0.07 -0.05 -0.48 0.00 0.05 -0.49 0.02 0.04 14 1 0.12 -0.07 -0.05 -0.48 0.00 0.05 0.49 0.02 -0.04 15 1 0.12 -0.07 0.05 0.48 0.00 0.05 -0.49 -0.02 -0.04 16 1 0.12 0.07 0.05 0.48 0.00 0.05 0.49 -0.02 0.04 17 8 0.32 0.00 -0.50 0.02 0.00 -0.03 0.00 0.00 0.00 18 8 0.32 0.00 0.50 -0.02 0.00 -0.03 0.00 0.00 0.00 19 16 -0.35 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1075.7195 1137.2531 1146.4888 Red. masses -- 3.4447 1.4880 1.5246 Frc consts -- 2.3486 1.1339 1.1807 IR Inten -- 78.1959 17.2516 7.6767 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.18 0.00 0.02 -0.01 0.00 0.02 0.09 0.00 2 6 -0.06 -0.18 0.00 0.02 0.01 0.00 -0.02 0.09 0.00 3 6 0.18 0.01 0.00 -0.06 0.07 0.00 0.01 -0.10 0.00 4 6 -0.05 0.18 0.00 0.10 0.05 0.00 -0.01 0.03 0.00 5 6 -0.05 -0.18 0.00 0.10 -0.05 0.00 0.01 0.03 0.00 6 6 0.18 -0.01 0.00 -0.06 -0.07 0.00 -0.01 -0.10 0.00 7 6 -0.07 -0.01 0.00 0.01 -0.01 0.00 -0.05 -0.04 0.00 8 6 -0.07 0.01 0.00 0.01 0.01 0.00 0.05 -0.04 0.00 9 1 -0.50 0.02 0.00 -0.54 0.07 0.00 0.37 -0.09 0.00 10 1 0.22 -0.31 0.00 -0.11 0.40 0.00 -0.27 0.48 0.00 11 1 0.22 0.31 0.00 -0.11 -0.40 0.00 0.27 0.48 0.00 12 1 -0.50 -0.02 0.00 -0.54 -0.07 0.00 -0.37 -0.09 0.00 13 1 0.00 -0.03 0.01 -0.03 0.01 -0.01 -0.08 -0.08 0.05 14 1 0.00 0.03 0.01 -0.03 -0.01 -0.01 0.08 -0.08 -0.05 15 1 0.00 0.03 -0.01 -0.03 -0.01 0.01 0.08 -0.08 0.05 16 1 0.00 -0.03 -0.01 -0.03 0.01 0.01 -0.08 -0.08 -0.05 17 8 -0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 19 16 0.04 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 31 32 33 A A A Frequencies -- 1185.4853 1204.1237 1209.0433 Red. masses -- 6.3846 1.1291 1.1613 Frc consts -- 5.2866 0.9645 1.0002 IR Inten -- 628.1108 133.2300 28.8096 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 -0.01 0.00 0.01 -0.01 0.00 2 6 0.00 0.00 0.00 -0.02 -0.01 0.00 0.01 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 5 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.02 0.00 6 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.00 7 6 0.00 0.00 0.07 0.04 -0.06 0.00 0.05 -0.06 0.00 8 6 0.00 0.00 0.07 -0.04 -0.06 0.00 0.05 0.06 0.00 9 1 0.00 0.00 -0.01 0.24 0.01 0.00 -0.11 -0.01 0.00 10 1 0.00 0.00 0.00 0.02 -0.01 0.00 0.07 -0.16 0.00 11 1 0.00 0.00 0.00 -0.02 -0.01 0.00 0.07 0.16 0.00 12 1 0.00 0.00 -0.01 -0.24 0.01 0.00 -0.11 0.01 0.00 13 1 -0.33 0.26 -0.09 -0.18 0.34 -0.26 -0.19 0.35 -0.27 14 1 -0.33 -0.26 -0.09 0.18 0.34 0.26 -0.19 -0.35 -0.27 15 1 0.33 0.26 -0.09 0.18 0.34 -0.26 -0.19 -0.35 0.27 16 1 0.33 -0.26 -0.09 -0.18 0.34 0.26 -0.19 0.35 0.27 17 8 -0.14 0.00 0.26 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.14 0.00 0.26 0.00 0.00 0.00 0.00 0.00 0.00 19 16 0.00 0.00 -0.30 0.00 -0.01 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1219.1571 1232.2112 1246.7985 Red. masses -- 1.1986 1.2266 1.3754 Frc consts -- 1.0496 1.0973 1.2597 IR Inten -- 54.3126 123.8402 288.3395 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 0.00 -0.02 0.03 0.00 -0.03 -0.03 0.00 2 6 -0.07 0.03 0.00 -0.02 -0.03 0.00 -0.03 0.03 0.00 3 6 -0.03 0.00 0.00 0.05 0.02 0.00 -0.05 0.04 0.00 4 6 0.02 0.01 0.00 -0.02 0.05 0.00 0.06 -0.02 0.00 5 6 -0.02 0.01 0.00 -0.02 -0.05 0.00 0.06 0.02 0.00 6 6 0.03 0.00 0.00 0.05 -0.02 0.00 -0.05 -0.04 0.00 7 6 0.04 0.00 0.00 -0.04 -0.03 0.00 -0.08 0.00 0.00 8 6 -0.04 0.00 0.00 -0.04 0.03 0.00 -0.08 0.00 0.00 9 1 0.05 0.00 0.00 0.31 0.02 0.00 -0.05 0.04 0.00 10 1 0.15 -0.22 0.00 -0.24 0.43 0.00 0.21 -0.27 0.00 11 1 -0.15 -0.22 0.00 -0.24 -0.43 0.00 0.21 0.27 0.00 12 1 -0.05 0.00 0.00 0.31 -0.02 0.00 -0.05 -0.04 0.00 13 1 -0.40 -0.14 0.18 0.14 0.16 -0.17 0.39 0.08 -0.14 14 1 0.40 -0.14 -0.18 0.14 -0.16 -0.17 0.39 -0.08 -0.14 15 1 0.40 -0.14 0.18 0.14 -0.16 0.17 0.39 -0.08 0.14 16 1 -0.40 -0.14 -0.18 0.14 0.16 0.17 0.39 0.08 0.14 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.01 0.00 0.01 0.00 0.00 0.02 0.00 0.00 37 38 39 A A A Frequencies -- 1256.0659 1288.7173 1373.9927 Red. masses -- 1.9396 1.5763 3.9678 Frc consts -- 1.8030 1.5424 4.4134 IR Inten -- 51.6525 0.2231 58.9437 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.14 0.00 -0.07 0.00 0.00 0.22 0.00 0.00 2 6 0.06 -0.14 0.00 0.07 0.00 0.00 0.22 0.00 0.00 3 6 0.02 0.05 0.00 0.07 0.01 0.00 0.09 -0.10 0.00 4 6 -0.01 0.01 0.00 0.01 -0.05 0.00 -0.11 -0.17 0.00 5 6 0.01 0.01 0.00 -0.01 -0.05 0.00 -0.11 0.17 0.00 6 6 -0.02 0.05 0.00 -0.07 0.01 0.00 0.09 0.10 0.00 7 6 0.09 0.08 0.00 0.11 0.02 0.00 -0.16 -0.05 0.00 8 6 -0.09 0.08 0.00 -0.11 0.02 0.00 -0.16 0.05 0.00 9 1 0.62 0.04 0.00 -0.42 0.01 0.00 -0.48 -0.09 0.00 10 1 -0.06 0.11 0.00 -0.24 0.38 0.00 -0.25 0.10 0.00 11 1 0.06 0.11 0.00 0.24 0.38 0.00 -0.25 -0.10 0.00 12 1 -0.62 0.04 0.00 0.42 0.01 0.00 -0.48 0.09 0.00 13 1 0.03 -0.11 0.13 -0.22 0.04 0.02 0.15 -0.04 -0.04 14 1 -0.03 -0.11 -0.13 0.22 0.04 -0.02 0.15 0.04 -0.04 15 1 -0.03 -0.11 0.13 0.22 0.04 0.02 0.15 0.04 0.04 16 1 0.03 -0.11 -0.13 -0.22 0.04 -0.02 0.15 -0.04 0.04 17 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 18 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.01 19 16 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1499.1125 1519.6631 1641.3924 Red. masses -- 5.1639 5.5842 10.3710 Frc consts -- 6.8374 7.5981 16.4624 IR Inten -- 6.2763 78.5717 0.6425 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.07 0.00 0.22 0.29 0.00 0.21 -0.34 0.00 2 6 0.21 0.07 0.00 0.22 -0.29 0.00 0.21 0.34 0.00 3 6 0.07 -0.19 0.00 -0.23 -0.01 0.00 -0.07 -0.21 0.00 4 6 -0.25 0.17 0.00 0.06 0.08 0.00 -0.11 0.45 0.00 5 6 0.25 0.17 0.00 0.06 -0.08 0.00 -0.11 -0.45 0.00 6 6 -0.07 -0.19 0.00 -0.23 0.01 0.00 -0.07 0.21 0.00 7 6 0.08 0.01 0.00 -0.08 -0.07 0.00 -0.05 0.00 0.00 8 6 -0.08 0.01 0.00 -0.08 0.07 0.00 -0.05 0.00 0.00 9 1 -0.01 -0.16 0.00 0.46 -0.03 0.00 0.08 -0.12 0.00 10 1 0.17 -0.50 0.00 0.16 -0.14 0.00 0.14 -0.11 0.00 11 1 -0.17 -0.50 0.00 0.16 0.14 0.00 0.14 0.11 0.00 12 1 0.01 -0.16 0.00 0.46 0.03 0.00 0.08 0.12 0.00 13 1 -0.05 0.03 -0.01 -0.12 -0.02 0.02 0.10 -0.02 -0.02 14 1 0.05 0.03 0.01 -0.12 0.02 0.02 0.10 0.02 -0.02 15 1 0.05 0.03 -0.01 -0.12 0.02 -0.02 0.10 0.02 0.02 16 1 -0.05 0.03 0.01 -0.12 -0.02 -0.02 0.10 -0.02 0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.01 0.00 0.00 43 44 45 A A A Frequencies -- 1659.6068 2657.4433 2658.7464 Red. masses -- 11.3521 1.0840 1.0853 Frc consts -- 18.4220 4.5103 4.5201 IR Inten -- 2.6223 0.0088 326.3136 Atom AN X Y Z X Y Z X Y Z 1 6 0.39 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.39 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.49 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.22 0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.22 0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.49 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.05 -0.01 0.00 0.00 0.00 -0.06 0.00 0.00 -0.06 8 6 0.05 -0.01 0.00 0.00 0.00 0.06 0.00 0.00 -0.06 9 1 -0.14 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.14 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.03 -0.02 0.03 0.07 0.32 0.38 0.07 0.32 0.37 14 1 -0.03 -0.02 -0.03 -0.07 0.32 -0.37 0.07 -0.32 0.38 15 1 -0.03 -0.02 0.03 0.07 -0.32 -0.37 -0.07 0.32 0.38 16 1 0.03 -0.02 -0.03 -0.07 -0.32 0.38 -0.07 -0.32 0.37 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2740.0524 2745.4147 2747.1254 Red. masses -- 1.0499 1.0532 1.0691 Frc consts -- 4.6443 4.6772 4.7535 IR Inten -- 266.1117 24.0578 4.6442 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.03 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.03 0.00 6 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 7 6 0.01 0.04 0.00 -0.01 -0.04 0.00 0.00 0.01 0.00 8 6 -0.01 0.04 0.00 -0.01 0.04 0.00 0.00 0.01 0.00 9 1 0.00 0.13 0.00 0.00 0.18 0.00 0.00 -0.28 0.00 10 1 -0.06 -0.03 0.00 0.01 0.01 0.00 0.55 0.32 0.00 11 1 0.06 -0.03 0.00 0.01 -0.01 0.00 -0.55 0.32 0.00 12 1 0.00 0.13 0.00 0.00 -0.18 0.00 0.00 -0.28 0.00 13 1 -0.06 -0.29 -0.39 0.06 0.29 0.38 -0.01 -0.05 -0.06 14 1 0.06 -0.29 0.39 0.06 -0.29 0.38 0.01 -0.05 0.06 15 1 0.06 -0.29 -0.39 0.06 -0.29 -0.38 0.01 -0.05 -0.06 16 1 -0.06 -0.29 0.39 0.06 0.29 -0.38 -0.01 -0.05 0.06 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -- 2753.7468 2758.1673 2767.4494 Red. masses -- 1.0700 1.0722 1.0783 Frc consts -- 4.7806 4.8059 4.8658 IR Inten -- 88.7727 331.3165 81.8681 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 4 6 0.04 0.01 0.00 -0.02 -0.01 0.00 -0.03 -0.02 0.00 5 6 0.04 -0.01 0.00 0.02 -0.01 0.00 -0.03 0.02 0.00 6 6 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 7 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 8 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 9 1 0.00 0.46 0.00 0.00 0.63 0.00 0.00 0.50 0.00 10 1 -0.45 -0.26 0.00 0.25 0.15 0.00 0.41 0.24 0.00 11 1 -0.45 0.26 0.00 -0.25 0.15 0.00 0.41 -0.24 0.00 12 1 0.00 -0.46 0.00 0.00 0.63 0.00 0.00 -0.50 0.00 13 1 -0.01 -0.05 -0.06 0.01 0.04 0.05 -0.01 -0.06 -0.08 14 1 -0.01 0.05 -0.06 -0.01 0.04 -0.05 -0.01 0.06 -0.08 15 1 -0.01 0.05 0.06 -0.01 0.04 0.05 -0.01 0.06 0.08 16 1 -0.01 -0.05 0.06 0.01 0.04 -0.05 -0.01 -0.06 0.08 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 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 -- 713.862862670.529003008.14944 X 1.00000 0.00000 0.00012 Y 0.00000 1.00000 -0.00003 Z -0.00012 0.00003 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12133 0.03243 0.02879 Rotational constants (GHZ): 2.52813 0.67580 0.59995 Zero-point vibrational energy 357597.3 (Joules/Mol) 85.46780 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 74.05 184.20 331.30 378.88 430.02 (Kelvin) 430.61 467.52 581.65 647.56 654.51 713.61 770.10 844.58 917.93 1146.19 1148.84 1186.44 1223.90 1258.41 1273.78 1295.23 1314.03 1376.27 1415.30 1479.91 1490.47 1513.98 1547.72 1636.25 1649.54 1705.65 1732.46 1739.54 1754.09 1772.87 1793.86 1807.20 1854.17 1976.87 2156.89 2186.45 2361.59 2387.80 3823.46 3825.34 3942.32 3950.03 3952.50 3962.02 3968.38 3981.74 Zero-point correction= 0.136202 (Hartree/Particle) Thermal correction to Energy= 0.145233 Thermal correction to Enthalpy= 0.146177 Thermal correction to Gibbs Free Energy= 0.101643 Sum of electronic and zero-point Energies= 0.034557 Sum of electronic and thermal Energies= 0.043589 Sum of electronic and thermal Enthalpies= 0.044533 Sum of electronic and thermal Free Energies= -0.000001 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 91.135 35.993 93.730 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.129 Vibrational 89.358 30.031 22.336 Vibration 1 0.596 1.977 4.760 Vibration 2 0.611 1.925 2.976 Vibration 3 0.652 1.795 1.877 Vibration 4 0.670 1.740 1.640 Vibration 5 0.692 1.676 1.423 Vibration 6 0.692 1.675 1.421 Vibration 7 0.709 1.626 1.285 Vibration 8 0.769 1.461 0.947 Vibration 9 0.809 1.361 0.796 Vibration 10 0.813 1.350 0.781 Vibration 11 0.852 1.259 0.668 Vibration 12 0.890 1.172 0.576 Vibration 13 0.944 1.059 0.473 Q Log10(Q) Ln(Q) Total Bot 0.176809D-46 -46.752496 -107.651600 Total V=0 0.786615D+16 15.895762 36.601345 Vib (Bot) 0.240928D-60 -60.618112 -139.578361 Vib (Bot) 1 0.401603D+01 0.603797 1.390294 Vib (Bot) 2 0.159317D+01 0.202263 0.465727 Vib (Bot) 3 0.855258D+00 -0.067903 -0.156352 Vib (Bot) 4 0.736360D+00 -0.132910 -0.306036 Vib (Bot) 5 0.636708D+00 -0.196059 -0.451444 Vib (Bot) 6 0.635680D+00 -0.196761 -0.453060 Vib (Bot) 7 0.576790D+00 -0.238983 -0.550278 Vib (Bot) 8 0.439508D+00 -0.357033 -0.822098 Vib (Bot) 9 0.380995D+00 -0.419081 -0.964969 Vib (Bot) 10 0.375465D+00 -0.425431 -0.979591 Vib (Bot) 11 0.332547D+00 -0.478147 -1.100974 Vib (Bot) 12 0.297330D+00 -0.526762 -1.212913 Vib (Bot) 13 0.257763D+00 -0.588779 -1.355714 Vib (V=0) 0.107188D+03 2.030146 4.674584 Vib (V=0) 1 0.454704D+01 0.657728 1.514476 Vib (V=0) 2 0.216979D+01 0.336418 0.774630 Vib (V=0) 3 0.149069D+01 0.173387 0.399239 Vib (V=0) 4 0.139007D+01 0.143037 0.329355 Vib (V=0) 5 0.130957D+01 0.117127 0.269696 Vib (V=0) 6 0.130876D+01 0.116859 0.269078 Vib (V=0) 7 0.126334D+01 0.101520 0.233758 Vib (V=0) 8 0.116571D+01 0.066590 0.153329 Vib (V=0) 9 0.112862D+01 0.052546 0.120991 Vib (V=0) 10 0.112528D+01 0.051260 0.118031 Vib (V=0) 11 0.110049D+01 0.041586 0.095755 Vib (V=0) 12 0.108173D+01 0.034117 0.078558 Vib (V=0) 13 0.106253D+01 0.026342 0.060654 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.857239D+06 5.933102 13.661473 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000142194 0.000125963 0.000000089 2 6 0.000142339 0.000126826 -0.000000039 3 6 0.000061457 -0.000326987 -0.000000017 4 6 -0.000265013 0.000164594 0.000000020 5 6 0.000264946 0.000164462 0.000000022 6 6 -0.000061322 -0.000326676 -0.000000047 7 6 -0.000272153 0.000047952 -0.000000163 8 6 0.000257629 0.000036781 0.000000257 9 1 -0.000021609 0.000057283 0.000000027 10 1 0.000038701 -0.000033437 -0.000000012 11 1 -0.000038680 -0.000033414 -0.000000002 12 1 0.000021606 0.000057214 0.000000001 13 1 0.000052615 0.000039331 0.000020894 14 1 -0.000051848 0.000039313 0.000020783 15 1 -0.000051931 0.000039477 -0.000021059 16 1 0.000052651 0.000039352 -0.000020762 17 8 -0.000000052 0.000080989 -0.000038674 18 8 -0.000000281 0.000081119 0.000038735 19 16 0.000013140 -0.000380142 -0.000000052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380142 RMS 0.000120282 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000185573 RMS 0.000047342 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00103 0.00530 0.01153 0.01230 0.01313 Eigenvalues --- 0.01595 0.02132 0.02618 0.02736 0.02784 Eigenvalues --- 0.03021 0.03127 0.03163 0.03189 0.05142 Eigenvalues --- 0.05982 0.06203 0.06601 0.07704 0.07735 Eigenvalues --- 0.08940 0.09142 0.10739 0.10894 0.10961 Eigenvalues --- 0.10967 0.14915 0.15379 0.15468 0.16234 Eigenvalues --- 0.16744 0.21610 0.22439 0.24287 0.25027 Eigenvalues --- 0.25128 0.26292 0.26405 0.27468 0.28070 Eigenvalues --- 0.28313 0.28542 0.36953 0.39114 0.46333 Eigenvalues --- 0.46798 0.51733 0.52350 0.53645 0.54381 Eigenvalues --- 0.68751 Angle between quadratic step and forces= 37.84 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00036122 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68112 0.00012 0.00000 0.00075 0.00075 2.68187 R2 2.63360 -0.00014 0.00000 -0.00080 -0.00080 2.63280 R3 2.81669 0.00000 0.00000 0.00005 0.00005 2.81674 R4 2.63360 -0.00014 0.00000 -0.00080 -0.00080 2.63280 R5 2.81668 0.00000 0.00000 0.00006 0.00006 2.81674 R6 2.64908 0.00015 0.00000 0.00096 0.00096 2.65004 R7 2.05693 -0.00002 0.00000 -0.00010 -0.00010 2.05683 R8 2.63861 -0.00015 0.00000 -0.00094 -0.00094 2.63767 R9 2.05875 -0.00001 0.00000 -0.00004 -0.00004 2.05870 R10 2.64908 0.00015 0.00000 0.00096 0.00096 2.65004 R11 2.05874 -0.00001 0.00000 -0.00004 -0.00004 2.05870 R12 2.05693 -0.00002 0.00000 -0.00010 -0.00010 2.05683 R13 2.09765 -0.00002 0.00000 -0.00018 -0.00018 2.09747 R14 2.09765 -0.00002 0.00000 -0.00018 -0.00018 2.09747 R15 3.36186 0.00019 0.00000 0.00092 0.00092 3.36278 R16 2.09764 -0.00002 0.00000 -0.00017 -0.00017 2.09747 R17 2.09764 -0.00002 0.00000 -0.00017 -0.00017 2.09747 R18 3.36195 0.00017 0.00000 0.00084 0.00084 3.36278 R19 2.73350 -0.00001 0.00000 -0.00013 -0.00013 2.73338 R20 2.73350 -0.00001 0.00000 -0.00013 -0.00013 2.73338 A1 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A2 2.01442 0.00002 0.00000 0.00011 0.00011 2.01453 A3 2.17207 -0.00003 0.00000 -0.00010 -0.00010 2.17197 A4 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A5 2.01442 0.00002 0.00000 0.00010 0.00010 2.01453 A6 2.17208 -0.00003 0.00000 -0.00011 -0.00011 2.17197 A7 2.08391 0.00000 0.00000 0.00002 0.00002 2.08393 A8 2.10072 0.00006 0.00000 0.00086 0.00086 2.10158 A9 2.09856 -0.00006 0.00000 -0.00088 -0.00088 2.09768 A10 2.10259 0.00000 0.00000 -0.00002 -0.00002 2.10257 A11 2.08715 -0.00005 0.00000 -0.00081 -0.00081 2.08634 A12 2.09345 0.00005 0.00000 0.00083 0.00083 2.09428 A13 2.10259 0.00000 0.00000 -0.00002 -0.00002 2.10257 A14 2.09345 0.00005 0.00000 0.00083 0.00083 2.09428 A15 2.08715 -0.00005 0.00000 -0.00081 -0.00081 2.08634 A16 2.08391 0.00000 0.00000 0.00002 0.00002 2.08393 A17 2.10072 0.00006 0.00000 0.00086 0.00086 2.10158 A18 2.09855 -0.00006 0.00000 -0.00088 -0.00088 2.09768 A19 1.94775 -0.00002 0.00000 -0.00044 -0.00044 1.94732 A20 1.94775 -0.00002 0.00000 -0.00044 -0.00044 1.94732 A21 1.83719 -0.00002 0.00000 -0.00012 -0.00012 1.83707 A22 1.81543 0.00003 0.00000 0.00131 0.00131 1.81674 A23 1.95958 0.00001 0.00000 -0.00018 -0.00018 1.95940 A24 1.95957 0.00001 0.00000 -0.00018 -0.00018 1.95940 A25 1.94776 -0.00002 0.00000 -0.00045 -0.00045 1.94732 A26 1.94777 -0.00002 0.00000 -0.00045 -0.00045 1.94732 A27 1.83717 -0.00002 0.00000 -0.00010 -0.00010 1.83707 A28 1.81545 0.00003 0.00000 0.00129 0.00129 1.81674 A29 1.95956 0.00001 0.00000 -0.00016 -0.00016 1.95940 A30 1.95956 0.00001 0.00000 -0.00017 -0.00017 1.95940 A31 1.72158 -0.00001 0.00000 0.00000 0.00000 1.72158 A32 1.90899 -0.00002 0.00000 -0.00032 -0.00032 1.90867 A33 1.90899 -0.00002 0.00000 -0.00032 -0.00032 1.90867 A34 1.90898 -0.00002 0.00000 -0.00031 -0.00031 1.90867 A35 1.90898 -0.00002 0.00000 -0.00031 -0.00031 1.90867 A36 2.07357 0.00007 0.00000 0.00105 0.00105 2.07463 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.13011 -0.00001 0.00000 -0.00053 -0.00053 2.12959 D10 -2.13014 0.00001 0.00000 0.00056 0.00056 -2.12959 D11 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D12 -1.01148 -0.00001 0.00000 -0.00053 -0.00053 -1.01201 D13 1.01145 0.00001 0.00000 0.00056 0.00056 1.01201 D14 3.14158 0.00000 0.00000 0.00002 0.00002 3.14159 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -2.13008 0.00001 0.00000 0.00049 0.00049 -2.12959 D20 2.13013 -0.00001 0.00000 -0.00054 -0.00054 2.12959 D21 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D22 1.01151 0.00001 0.00000 0.00049 0.00049 1.01201 D23 -1.01146 -0.00001 0.00000 -0.00054 -0.00054 -1.01201 D24 -3.14157 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D35 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D38 -1.99232 0.00003 0.00000 0.00042 0.00042 -1.99189 D39 1.99236 -0.00003 0.00000 -0.00047 -0.00047 1.99189 D40 -2.12243 0.00003 0.00000 0.00069 0.00069 -2.12175 D41 2.16841 0.00006 0.00000 0.00113 0.00113 2.16954 D42 -0.13010 0.00000 0.00000 0.00024 0.00024 -0.12985 D43 2.12248 -0.00003 0.00000 -0.00073 -0.00073 2.12175 D44 0.13014 0.00000 0.00000 -0.00029 -0.00029 0.12985 D45 -2.16837 -0.00006 0.00000 -0.00118 -0.00118 -2.16954 D46 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D47 1.99232 -0.00003 0.00000 -0.00043 -0.00043 1.99189 D48 -1.99237 0.00003 0.00000 0.00048 0.00048 -1.99189 D49 2.12242 -0.00003 0.00000 -0.00068 -0.00068 2.12175 D50 -2.16842 -0.00006 0.00000 -0.00113 -0.00113 -2.16954 D51 0.13007 0.00000 0.00000 -0.00022 -0.00022 0.12985 D52 -2.12248 0.00003 0.00000 0.00074 0.00074 -2.12175 D53 -0.13014 0.00000 0.00000 0.00029 0.00029 -0.12985 D54 2.16835 0.00006 0.00000 0.00119 0.00119 2.16954 Item Value Threshold Converged? Maximum Force 0.000186 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.001000 0.001800 YES RMS Displacement 0.000361 0.001200 YES Predicted change in Energy=-1.048106D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4188 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.3936 -DE/DX = -0.0001 ! ! R3 R(1,7) 1.4905 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3936 -DE/DX = -0.0001 ! ! R5 R(2,8) 1.4905 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4018 -DE/DX = 0.0002 ! ! R7 R(3,9) 1.0885 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3963 -DE/DX = -0.0001 ! ! R9 R(4,10) 1.0894 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4018 -DE/DX = 0.0002 ! ! R11 R(5,11) 1.0894 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0885 -DE/DX = 0.0 ! ! R13 R(7,13) 1.11 -DE/DX = 0.0 ! ! R14 R(7,16) 1.11 -DE/DX = 0.0 ! ! R15 R(7,19) 1.779 -DE/DX = 0.0002 ! ! R16 R(8,14) 1.11 -DE/DX = 0.0 ! ! R17 R(8,15) 1.11 -DE/DX = 0.0 ! ! R18 R(8,19) 1.7791 -DE/DX = 0.0002 ! ! R19 R(17,19) 1.4465 -DE/DX = 0.0 ! ! R20 R(18,19) 1.4465 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1317 -DE/DX = 0.0 ! ! A2 A(2,1,7) 115.4177 -DE/DX = 0.0 ! ! A3 A(6,1,7) 124.4506 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.1314 -DE/DX = 0.0 ! ! A5 A(1,2,8) 115.4178 -DE/DX = 0.0 ! ! A6 A(3,2,8) 124.4508 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3992 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.3624 -DE/DX = 0.0001 ! ! A9 A(4,3,9) 120.2384 -DE/DX = -0.0001 ! ! A10 A(3,4,5) 120.4693 -DE/DX = 0.0 ! ! A11 A(3,4,10) 119.585 -DE/DX = -0.0001 ! ! A12 A(5,4,10) 119.9456 -DE/DX = 0.0001 ! ! A13 A(4,5,6) 120.4693 -DE/DX = 0.0 ! ! A14 A(4,5,11) 119.9457 -DE/DX = 0.0001 ! ! A15 A(6,5,11) 119.585 -DE/DX = -0.0001 ! ! A16 A(1,6,5) 119.3991 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.3626 -DE/DX = 0.0001 ! ! A18 A(5,6,12) 120.2383 -DE/DX = -0.0001 ! ! A19 A(1,7,13) 111.5981 -DE/DX = 0.0 ! ! A20 A(1,7,16) 111.5981 -DE/DX = 0.0 ! ! A21 A(1,7,19) 105.2633 -DE/DX = 0.0 ! ! A22 A(13,7,16) 104.0162 -DE/DX = 0.0 ! ! A23 A(13,7,19) 112.2754 -DE/DX = 0.0 ! ! A24 A(16,7,19) 112.2754 -DE/DX = 0.0 ! ! A25 A(2,8,14) 111.5987 -DE/DX = 0.0 ! ! A26 A(2,8,15) 111.599 -DE/DX = 0.0 ! ! A27 A(2,8,19) 105.2622 -DE/DX = 0.0 ! ! A28 A(14,8,15) 104.0176 -DE/DX = 0.0 ! ! A29 A(14,8,19) 112.2745 -DE/DX = 0.0 ! ! A30 A(15,8,19) 112.2746 -DE/DX = 0.0 ! ! A31 A(7,19,8) 98.639 -DE/DX = 0.0 ! ! A32 A(7,19,17) 109.377 -DE/DX = 0.0 ! ! A33 A(7,19,18) 109.3772 -DE/DX = 0.0 ! ! A34 A(8,19,17) 109.3766 -DE/DX = 0.0 ! ! A35 A(8,19,18) 109.3764 -DE/DX = 0.0 ! ! A36 A(17,19,18) 118.8069 -DE/DX = 0.0001 ! ! D1 D(6,1,2,3) -0.0001 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -180.0001 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -180.0001 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0002 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 180.0 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 180.0001 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.0001 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 122.0465 -DE/DX = 0.0 ! ! D10 D(2,1,7,16) -122.0482 -DE/DX = 0.0 ! ! D11 D(2,1,7,19) -0.0009 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -57.9536 -DE/DX = 0.0 ! ! D13 D(6,1,7,16) 57.9518 -DE/DX = 0.0 ! ! D14 D(6,1,7,19) 179.999 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 0.0001 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) 180.0001 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 180.0001 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) 0.0001 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -122.0446 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 122.0474 -DE/DX = 0.0 ! ! D21 D(1,2,8,19) 0.0012 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 57.9553 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -57.9526 -DE/DX = 0.0 ! ! D24 D(3,2,8,19) -179.9989 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 180.0 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 180.0 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) 0.0 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -180.0 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) -180.0 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -180.0 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) 180.0 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.0 -DE/DX = 0.0 ! ! D37 D(1,7,19,8) 0.0014 -DE/DX = 0.0 ! ! D38 D(1,7,19,17) -114.1513 -DE/DX = 0.0 ! ! D39 D(1,7,19,18) 114.1539 -DE/DX = 0.0 ! ! D40 D(13,7,19,8) -121.6065 -DE/DX = 0.0 ! ! D41 D(13,7,19,17) 124.2408 -DE/DX = 0.0001 ! ! D42 D(13,7,19,18) -7.454 -DE/DX = 0.0 ! ! D43 D(16,7,19,8) 121.6092 -DE/DX = 0.0 ! ! D44 D(16,7,19,17) 7.4566 -DE/DX = 0.0 ! ! D45 D(16,7,19,18) -124.2382 -DE/DX = -0.0001 ! ! D46 D(2,8,19,7) -0.0015 -DE/DX = 0.0 ! ! D47 D(2,8,19,17) 114.1515 -DE/DX = 0.0 ! ! D48 D(2,8,19,18) -114.1546 -DE/DX = 0.0 ! ! D49 D(14,8,19,7) 121.6058 -DE/DX = 0.0 ! ! D50 D(14,8,19,17) -124.2412 -DE/DX = -0.0001 ! ! D51 D(14,8,19,18) 7.4527 -DE/DX = 0.0 ! ! D52 D(15,8,19,7) -121.6094 -DE/DX = 0.0 ! ! D53 D(15,8,19,17) -7.4564 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 07 13:01:48 2018.