Entering Link 1 = C:\G09W\l1.exe PID= 12180. 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. 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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 14-Dec-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 3\exercise3 _ts_endo_berrypm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------- exercise3_ts_endo_berrypm6 -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.60055 -0.5298 1.66082 C -0.28744 0.70384 1.12767 C 1.00372 0.90084 0.42339 C 1.59056 -0.32161 -0.18818 C 0.86728 -1.58776 0.06776 C -0.02001 -1.71044 1.10102 H 2.53589 2.29386 -0.10405 H -1.38332 -0.63458 2.41434 H -0.75934 1.60791 1.53067 C 1.58736 2.10705 0.37758 C 2.71273 -0.31425 -0.92345 H 1.16524 -2.4514 -0.52862 H -0.39327 -2.68164 1.41812 H 3.13295 -1.20195 -1.37481 H 1.16459 2.99216 0.82844 H 3.28755 0.57726 -1.12992 S -1.39665 0.38869 -0.74591 O -2.77118 0.47751 -0.35768 O -0.66954 -0.75349 -1.26722 Add virtual bond connecting atoms S17 and C2 Dist= 4.16D+00. Add virtual bond connecting atoms O19 and C5 Dist= 4.16D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3799 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4298 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0916 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4839 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0966 calculate D2E/DX2 analytically ! ! R6 R(2,17) 2.2 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4875 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.3408 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4805 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.3416 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3675 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.091 calculate D2E/DX2 analytically ! ! R13 R(5,19) 2.2 calculate D2E/DX2 analytically ! ! R14 R(6,13) 1.0877 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.0801 calculate D2E/DX2 analytically ! ! R16 R(10,15) 1.0795 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0809 calculate D2E/DX2 analytically ! ! R18 R(11,16) 1.0807 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4311 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4509 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.6569 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.0137 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 118.8286 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.9671 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.8299 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 94.9662 calculate D2E/DX2 analytically ! ! A7 A(3,2,9) 116.0673 calculate D2E/DX2 analytically ! ! A8 A(3,2,17) 93.0679 calculate D2E/DX2 analytically ! ! A9 A(9,2,17) 102.3631 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 115.423 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 120.9585 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 123.6099 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 116.0412 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 123.4211 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 120.5354 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 121.6248 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 116.6848 calculate D2E/DX2 analytically ! ! A18 A(4,5,19) 84.955 calculate D2E/DX2 analytically ! ! A19 A(6,5,12) 121.2793 calculate D2E/DX2 analytically ! ! A20 A(6,5,19) 92.2503 calculate D2E/DX2 analytically ! ! A21 A(12,5,19) 99.1641 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 119.0263 calculate D2E/DX2 analytically ! ! A23 A(1,6,13) 118.9345 calculate D2E/DX2 analytically ! ! A24 A(5,6,13) 121.5376 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 123.5812 calculate D2E/DX2 analytically ! ! A26 A(3,10,15) 123.5631 calculate D2E/DX2 analytically ! ! A27 A(7,10,15) 112.852 calculate D2E/DX2 analytically ! ! A28 A(4,11,14) 123.335 calculate D2E/DX2 analytically ! ! A29 A(4,11,16) 123.6515 calculate D2E/DX2 analytically ! ! A30 A(14,11,16) 113.013 calculate D2E/DX2 analytically ! ! A31 A(2,17,18) 104.1429 calculate D2E/DX2 analytically ! ! A32 A(2,17,19) 99.5608 calculate D2E/DX2 analytically ! ! A33 A(18,17,19) 128.8799 calculate D2E/DX2 analytically ! ! A34 A(5,19,17) 115.5044 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -25.9967 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 177.7517 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,17) 70.4405 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) 162.2162 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,9) 5.9646 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,17) -101.3467 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 1.838 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,13) -170.1658 calculate D2E/DX2 analytically ! ! D9 D(8,1,6,5) 173.8047 calculate D2E/DX2 analytically ! ! D10 D(8,1,6,13) 1.8008 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 26.4116 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,10) -152.5565 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,4) -176.476 calculate D2E/DX2 analytically ! ! D14 D(9,2,3,10) 4.5559 calculate D2E/DX2 analytically ! ! D15 D(17,2,3,4) -71.1143 calculate D2E/DX2 analytically ! ! D16 D(17,2,3,10) 109.9176 calculate D2E/DX2 analytically ! ! D17 D(1,2,17,18) 72.6287 calculate D2E/DX2 analytically ! ! D18 D(1,2,17,19) -61.7078 calculate D2E/DX2 analytically ! ! D19 D(3,2,17,18) -166.923 calculate D2E/DX2 analytically ! ! D20 D(3,2,17,19) 58.7406 calculate D2E/DX2 analytically ! ! D21 D(9,2,17,18) -49.3904 calculate D2E/DX2 analytically ! ! D22 D(9,2,17,19) 176.2731 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) -4.3293 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,11) 176.2247 calculate D2E/DX2 analytically ! ! D25 D(10,3,4,5) 174.6081 calculate D2E/DX2 analytically ! ! D26 D(10,3,4,11) -4.8379 calculate D2E/DX2 analytically ! ! D27 D(2,3,10,7) 178.6277 calculate D2E/DX2 analytically ! ! D28 D(2,3,10,15) -0.6157 calculate D2E/DX2 analytically ! ! D29 D(4,3,10,7) -0.2532 calculate D2E/DX2 analytically ! ! D30 D(4,3,10,15) -179.4966 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) -19.0634 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,12) 168.208 calculate D2E/DX2 analytically ! ! D33 D(3,4,5,19) 70.4742 calculate D2E/DX2 analytically ! ! D34 D(11,4,5,6) 160.3998 calculate D2E/DX2 analytically ! ! D35 D(11,4,5,12) -12.3288 calculate D2E/DX2 analytically ! ! D36 D(11,4,5,19) -110.0626 calculate D2E/DX2 analytically ! ! D37 D(3,4,11,14) -179.4158 calculate D2E/DX2 analytically ! ! D38 D(3,4,11,16) 0.3057 calculate D2E/DX2 analytically ! ! D39 D(5,4,11,14) 1.1621 calculate D2E/DX2 analytically ! ! D40 D(5,4,11,16) -179.1164 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,1) 21.112 calculate D2E/DX2 analytically ! ! D42 D(4,5,6,13) -167.1003 calculate D2E/DX2 analytically ! ! D43 D(12,5,6,1) -166.4918 calculate D2E/DX2 analytically ! ! D44 D(12,5,6,13) 5.2959 calculate D2E/DX2 analytically ! ! D45 D(19,5,6,1) -64.3481 calculate D2E/DX2 analytically ! ! D46 D(19,5,6,13) 107.4397 calculate D2E/DX2 analytically ! ! D47 D(4,5,19,17) -68.5715 calculate D2E/DX2 analytically ! ! D48 D(6,5,19,17) 52.9845 calculate D2E/DX2 analytically ! ! D49 D(12,5,19,17) 175.1704 calculate D2E/DX2 analytically ! ! D50 D(2,17,19,5) 5.3234 calculate D2E/DX2 analytically ! ! D51 D(18,17,19,5) -111.6842 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600554 -0.529803 1.660820 2 6 0 -0.287438 0.703837 1.127674 3 6 0 1.003716 0.900837 0.423392 4 6 0 1.590561 -0.321609 -0.188175 5 6 0 0.867283 -1.587756 0.067758 6 6 0 -0.020006 -1.710444 1.101017 7 1 0 2.535885 2.293861 -0.104048 8 1 0 -1.383316 -0.634575 2.414339 9 1 0 -0.759343 1.607911 1.530668 10 6 0 1.587364 2.107054 0.377583 11 6 0 2.712725 -0.314251 -0.923451 12 1 0 1.165243 -2.451403 -0.528618 13 1 0 -0.393271 -2.681644 1.418121 14 1 0 3.132946 -1.201946 -1.374805 15 1 0 1.164586 2.992160 0.828435 16 1 0 3.287549 0.577260 -1.129918 17 16 0 -1.396650 0.388690 -0.745914 18 8 0 -2.771180 0.477511 -0.357684 19 8 0 -0.669543 -0.753493 -1.267223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379911 0.000000 3 C 2.480250 1.483880 0.000000 4 C 2.874563 2.511947 1.487540 0.000000 5 C 2.410738 2.776365 2.517575 1.480460 0.000000 6 C 1.429800 2.429194 2.885476 2.486927 1.367464 7 H 4.574395 3.466478 2.136879 2.782337 4.228558 8 H 1.091551 2.155876 3.466884 3.964211 3.388243 9 H 2.147551 1.096562 2.198725 3.492781 3.872765 10 C 3.658784 2.458971 1.340784 2.493691 3.777053 11 C 4.207462 3.774201 2.492215 1.341617 2.451523 12 H 3.406497 3.848263 3.488542 2.198367 1.091023 13 H 2.175382 3.399565 3.971804 3.476427 2.146874 14 H 4.858582 4.646874 3.491250 2.135892 2.713497 15 H 4.026513 2.726599 2.136252 3.492279 4.652166 16 H 4.912347 4.230044 2.780893 2.138835 3.461128 17 S 2.696251 2.200000 2.718700 3.120741 3.113486 18 O 3.130600 2.902841 3.878031 4.437579 4.205323 19 O 2.937385 2.829372 2.897375 2.541444 2.200001 6 7 8 9 10 6 C 0.000000 7 H 4.900941 0.000000 8 H 2.177366 5.502558 0.000000 9 H 3.426762 3.741838 2.489771 0.000000 10 C 4.204793 1.080073 4.526571 2.661913 0.000000 11 C 3.676363 2.739515 5.293487 4.666119 2.970159 12 H 2.146985 4.957464 4.296163 4.941935 4.666789 13 H 1.087709 5.970980 2.482565 4.306618 5.285571 14 H 4.040962 3.767223 5.922512 5.611326 4.050823 15 H 4.857164 1.799335 4.707452 2.471999 1.079547 16 H 4.598976 2.136382 5.987260 4.951595 2.739244 17 S 3.116515 4.416616 3.321814 2.659979 3.622066 18 O 3.805774 5.615015 3.293480 2.981806 4.710938 19 O 2.635567 4.573195 3.752001 3.662306 3.997717 11 12 13 14 15 11 C 0.000000 12 H 2.667960 0.000000 13 H 4.553539 2.504350 0.000000 14 H 1.080883 2.479724 4.735414 0.000000 15 H 4.049468 5.610167 5.913265 5.130227 0.000000 16 H 1.080668 3.746805 5.537273 1.802622 3.764819 17 S 4.172842 3.831011 3.888029 4.841783 3.977004 18 O 5.569577 4.909499 4.334535 6.222043 4.818775 19 O 3.427951 2.606698 3.317403 3.830353 4.667518 16 17 18 19 16 H 0.000000 17 S 4.703694 0.000000 18 O 6.108559 1.431064 0.000000 19 O 4.177120 1.450872 2.599906 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 -0.600554 -0.529803 1.660820 2 6 0 -0.287438 0.703837 1.127674 3 6 0 1.003716 0.900837 0.423392 4 6 0 1.590561 -0.321609 -0.188175 5 6 0 0.867283 -1.587756 0.067758 6 6 0 -0.020006 -1.710444 1.101017 7 1 0 2.535885 2.293861 -0.104048 8 1 0 -1.383316 -0.634575 2.414339 9 1 0 -0.759343 1.607911 1.530668 10 6 0 1.587364 2.107054 0.377583 11 6 0 2.712725 -0.314251 -0.923451 12 1 0 1.165243 -2.451403 -0.528618 13 1 0 -0.393271 -2.681644 1.418121 14 1 0 3.132946 -1.201946 -1.374805 15 1 0 1.164586 2.992160 0.828435 16 1 0 3.287549 0.577260 -1.129918 17 16 0 -1.396650 0.388690 -0.745914 18 8 0 -2.771180 0.477511 -0.357684 19 8 0 -0.669543 -0.753493 -1.267223 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5467218 0.9403823 0.8555799 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 347.1006676640 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) = 0.694138737248E-02 A.U. after 21 cycles NFock= 20 Conv=0.77D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.13D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=8.43D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.84D-04 Max=4.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=5.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.94D-05 Max=2.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.41D-06 Max=6.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.80D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.64D-07 Max=4.89D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.17D-07 Max=9.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.56D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.45D-09 Max=3.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17212 -1.10736 -1.07196 -1.02166 -0.99891 Alpha occ. eigenvalues -- -0.90816 -0.85181 -0.77690 -0.74082 -0.72130 Alpha occ. eigenvalues -- -0.63855 -0.61379 -0.60426 -0.57930 -0.54270 Alpha occ. eigenvalues -- -0.53983 -0.53198 -0.52156 -0.51672 -0.49609 Alpha occ. eigenvalues -- -0.47120 -0.45872 -0.44029 -0.43374 -0.42521 Alpha occ. eigenvalues -- -0.40726 -0.38728 -0.34599 -0.31663 Alpha virt. eigenvalues -- -0.04112 -0.00783 0.01949 0.02593 0.04623 Alpha virt. eigenvalues -- 0.08059 0.10173 0.12883 0.13152 0.14544 Alpha virt. eigenvalues -- 0.15730 0.16834 0.18339 0.19052 0.19942 Alpha virt. eigenvalues -- 0.20431 0.20822 0.20970 0.21282 0.21767 Alpha virt. eigenvalues -- 0.21883 0.22132 0.23092 0.28370 0.29257 Alpha virt. eigenvalues -- 0.29901 0.30285 0.33517 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.032044 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.310146 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.913165 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.984500 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.960386 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.282639 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 S 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.836523 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.848144 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.826177 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.389459 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.330347 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851102 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 S 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.831908 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.840755 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838929 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841123 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.790059 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.648984 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.643608 Mulliken charges: 1 1 C -0.032044 2 C -0.310146 3 C 0.086835 4 C 0.015500 5 C 0.039614 6 C -0.282639 7 H 0.163477 8 H 0.151856 9 H 0.173823 10 C -0.389459 11 C -0.330347 12 H 0.148898 13 H 0.168092 14 H 0.159245 15 H 0.161071 16 H 0.158877 17 S 1.209941 18 O -0.648984 19 O -0.643608 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.119811 2 C -0.136323 3 C 0.086835 4 C 0.015500 5 C 0.188512 6 C -0.114547 10 C -0.064911 11 C -0.012225 17 S 1.209941 18 O -0.648984 19 O -0.643608 APT charges: 1 1 C -0.032044 2 C -0.310146 3 C 0.086835 4 C 0.015500 5 C 0.039614 6 C -0.282639 7 H 0.163477 8 H 0.151856 9 H 0.173823 10 C -0.389459 11 C -0.330347 12 H 0.148898 13 H 0.168092 14 H 0.159245 15 H 0.161071 16 H 0.158877 17 S 1.209941 18 O -0.648984 19 O -0.643608 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.119811 2 C -0.136323 3 C 0.086835 4 C 0.015500 5 C 0.188512 6 C -0.114547 10 C -0.064911 11 C -0.012225 17 S 1.209941 18 O -0.648984 19 O -0.643608 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.6919 Y= 0.6778 Z= 0.8461 Tot= 2.9020 N-N= 3.471006676640D+02 E-N=-6.224190237269D+02 KE=-3.448414711060D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 94.124 -13.564 93.671 -28.714 3.165 65.277 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008360 -0.000025576 0.000011710 2 6 0.008728757 0.002471941 0.014716638 3 6 -0.000002751 0.000002558 -0.000011384 4 6 0.000013432 -0.000012398 0.000009187 5 6 0.002492124 -0.001358745 0.002183333 6 6 0.000003803 0.000003423 0.000014021 7 1 0.000003657 -0.000002090 0.000003194 8 1 0.000007978 0.000007524 0.000001191 9 1 -0.000006881 0.000007038 0.000007561 10 6 0.000004564 0.000008545 -0.000001398 11 6 -0.000007594 0.000000382 -0.000004530 12 1 0.000002770 -0.000000414 -0.000000324 13 1 0.000003135 0.000004719 -0.000010993 14 1 -0.000003986 0.000000807 -0.000003422 15 1 -0.000002762 0.000002013 -0.000000228 16 1 0.000003731 0.000004529 0.000005397 17 16 -0.008753140 -0.002475648 -0.014729982 18 8 0.000004415 0.000014255 0.000001688 19 8 -0.002482892 0.001347139 -0.002191662 ------------------------------------------------------------------- Cartesian Forces: Max 0.014729982 RMS 0.003309235 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015712941 RMS 0.001659543 Search for a saddle point. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00906 0.00174 0.00459 0.00972 0.01110 Eigenvalues --- 0.01590 0.01635 0.01765 0.01817 0.01933 Eigenvalues --- 0.02056 0.02395 0.02481 0.02929 0.04285 Eigenvalues --- 0.04391 0.04446 0.04788 0.05707 0.06106 Eigenvalues --- 0.06919 0.07597 0.08524 0.08587 0.09841 Eigenvalues --- 0.10389 0.10671 0.10701 0.10814 0.12886 Eigenvalues --- 0.14761 0.15131 0.17152 0.25863 0.26046 Eigenvalues --- 0.26735 0.26843 0.26937 0.27593 0.27934 Eigenvalues --- 0.28048 0.33454 0.35151 0.36751 0.39132 Eigenvalues --- 0.44759 0.50481 0.54578 0.61346 0.75549 Eigenvalues --- 0.76443 Eigenvectors required to have negative eigenvalues: R13 R6 D41 D31 D1 1 -0.74502 -0.32196 0.18967 -0.18618 -0.17437 D11 D34 D42 D12 D4 1 0.16411 -0.16252 0.14875 0.13798 -0.13792 RFO step: Lambda0=4.874173297D-03 Lambda=-4.95624129D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.520 Iteration 1 RMS(Cart)= 0.03662303 RMS(Int)= 0.00674371 Iteration 2 RMS(Cart)= 0.00688959 RMS(Int)= 0.00033926 Iteration 3 RMS(Cart)= 0.00002115 RMS(Int)= 0.00033861 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00033861 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60765 0.00000 0.00000 0.00924 0.00939 2.61705 R2 2.70193 0.00027 0.00000 -0.01632 -0.01595 2.68598 R3 2.06273 -0.00001 0.00000 0.00032 0.00032 2.06305 R4 2.80413 0.00005 0.00000 -0.00349 -0.00343 2.80070 R5 2.07220 0.00001 0.00000 -0.00373 -0.00373 2.06847 R6 4.15740 0.01571 0.00000 0.05892 0.05896 4.21636 R7 2.81104 0.00028 0.00000 0.00041 0.00043 2.81147 R8 2.53372 0.00001 0.00000 -0.00012 -0.00012 2.53360 R9 2.79766 0.00015 0.00000 0.00626 0.00623 2.80389 R10 2.53529 -0.00001 0.00000 -0.00130 -0.00130 2.53399 R11 2.58413 0.00026 0.00000 0.01658 0.01679 2.60092 R12 2.06173 0.00000 0.00000 -0.00071 -0.00071 2.06102 R13 4.15740 0.00481 0.00000 -0.27239 -0.27267 3.88473 R14 2.05547 -0.00001 0.00000 -0.00154 -0.00154 2.05393 R15 2.04104 0.00000 0.00000 -0.00057 -0.00057 2.04048 R16 2.04005 0.00000 0.00000 -0.00014 -0.00014 2.03991 R17 2.04257 0.00000 0.00000 0.00000 0.00000 2.04257 R18 2.04217 0.00000 0.00000 0.00041 0.00041 2.04257 R19 2.70432 0.00000 0.00000 0.00079 0.00079 2.70511 R20 2.74175 -0.00039 0.00000 0.01697 0.01655 2.75830 A1 2.08841 -0.00002 0.00000 -0.00146 -0.00187 2.08654 A2 2.11209 0.00004 0.00000 -0.00487 -0.00468 2.10740 A3 2.07395 -0.00002 0.00000 0.00532 0.00553 2.07948 A4 2.09382 -0.00004 0.00000 -0.00596 -0.00651 2.08731 A5 2.09143 0.00009 0.00000 -0.00143 -0.00112 2.09031 A6 1.65747 -0.00030 0.00000 -0.00498 -0.00487 1.65261 A7 2.02576 0.00006 0.00000 0.00197 0.00203 2.02779 A8 1.62434 -0.00041 0.00000 -0.00158 -0.00124 1.62310 A9 1.78657 0.00044 0.00000 0.01990 0.01952 1.80609 A10 2.01451 0.00010 0.00000 -0.00403 -0.00435 2.01016 A11 2.11112 -0.00005 0.00000 0.00436 0.00452 2.11564 A12 2.15740 -0.00004 0.00000 -0.00030 -0.00014 2.15726 A13 2.02530 0.00015 0.00000 -0.00632 -0.00677 2.01853 A14 2.15410 -0.00009 0.00000 0.00521 0.00543 2.15953 A15 2.10374 -0.00006 0.00000 0.00115 0.00137 2.10510 A16 2.12275 -0.00041 0.00000 -0.01311 -0.01498 2.10777 A17 2.03653 0.00019 0.00000 0.00545 0.00566 2.04220 A18 1.48275 0.00076 0.00000 0.04585 0.04649 1.52923 A19 2.11672 0.00017 0.00000 0.00156 0.00190 2.11862 A20 1.61007 0.00069 0.00000 0.05105 0.05171 1.66179 A21 1.73074 -0.00111 0.00000 -0.05242 -0.05281 1.67793 A22 2.07740 0.00027 0.00000 -0.00880 -0.00920 2.06820 A23 2.07580 -0.00005 0.00000 0.01010 0.01024 2.08604 A24 2.12123 -0.00019 0.00000 -0.00362 -0.00350 2.11773 A25 2.15690 0.00000 0.00000 0.00069 0.00069 2.15759 A26 2.15658 0.00000 0.00000 -0.00118 -0.00118 2.15540 A27 1.96964 0.00000 0.00000 0.00049 0.00049 1.97013 A28 2.15260 0.00000 0.00000 0.00075 0.00075 2.15335 A29 2.15813 0.00000 0.00000 -0.00109 -0.00109 2.15704 A30 1.97245 0.00000 0.00000 0.00035 0.00035 1.97280 A31 1.81764 0.00083 0.00000 -0.00488 -0.00511 1.81252 A32 1.73766 -0.00228 0.00000 -0.02740 -0.02770 1.70996 A33 2.24938 0.00053 0.00000 -0.00715 -0.00774 2.24164 A34 2.01593 0.00134 0.00000 0.03924 0.03883 2.05476 D1 -0.45373 0.00026 0.00000 -0.03923 -0.03916 -0.49289 D2 3.10235 -0.00005 0.00000 -0.02486 -0.02466 3.07769 D3 1.22942 -0.00040 0.00000 -0.04491 -0.04441 1.18500 D4 2.83121 0.00017 0.00000 -0.03139 -0.03152 2.79969 D5 0.10410 -0.00014 0.00000 -0.01703 -0.01703 0.08708 D6 -1.76883 -0.00049 0.00000 -0.03707 -0.03678 -1.80561 D7 0.03208 -0.00022 0.00000 -0.01695 -0.01701 0.01507 D8 -2.96995 -0.00043 0.00000 0.00169 0.00159 -2.96837 D9 3.03346 -0.00012 0.00000 -0.02544 -0.02535 3.00812 D10 0.03143 -0.00034 0.00000 -0.00680 -0.00675 0.02468 D11 0.46097 -0.00026 0.00000 0.02802 0.02793 0.48890 D12 -2.66261 -0.00017 0.00000 0.02626 0.02630 -2.63631 D13 -3.08009 0.00005 0.00000 0.01348 0.01330 -3.06678 D14 0.07952 0.00013 0.00000 0.01172 0.01168 0.09119 D15 -1.24118 0.00034 0.00000 0.03550 0.03512 -1.20606 D16 1.91842 0.00042 0.00000 0.03375 0.03349 1.95192 D17 1.26761 0.00003 0.00000 -0.02162 -0.02118 1.24643 D18 -1.07700 0.00020 0.00000 0.00303 0.00345 -1.07356 D19 -2.91336 -0.00010 0.00000 -0.02841 -0.02846 -2.94181 D20 1.02522 0.00007 0.00000 -0.00376 -0.00383 1.02139 D21 -0.86203 -0.00008 0.00000 -0.02332 -0.02318 -0.88521 D22 3.07655 0.00010 0.00000 0.00133 0.00144 3.07799 D23 -0.07556 0.00024 0.00000 0.03249 0.03253 -0.04303 D24 3.07570 0.00040 0.00000 0.02930 0.02944 3.10514 D25 3.04749 0.00015 0.00000 0.03435 0.03426 3.08174 D26 -0.08444 0.00031 0.00000 0.03116 0.03116 -0.05328 D27 3.11764 -0.00005 0.00000 0.00351 0.00344 3.12108 D28 -0.01075 -0.00005 0.00000 0.00381 0.00374 -0.00700 D29 -0.00442 0.00004 0.00000 0.00164 0.00171 -0.00271 D30 -3.13281 0.00004 0.00000 0.00194 0.00201 -3.13079 D31 -0.33272 -0.00011 0.00000 -0.08880 -0.08844 -0.42115 D32 2.93578 0.00034 0.00000 -0.03527 -0.03509 2.90069 D33 1.23001 0.00121 0.00000 0.00082 0.00080 1.23081 D34 2.79950 -0.00028 0.00000 -0.08568 -0.08541 2.71409 D35 -0.21518 0.00018 0.00000 -0.03215 -0.03207 -0.24725 D36 -1.92096 0.00104 0.00000 0.00394 0.00382 -1.91713 D37 -3.13140 -0.00008 0.00000 0.00162 0.00158 -3.12982 D38 0.00534 -0.00008 0.00000 0.00543 0.00539 0.01073 D39 0.02028 0.00009 0.00000 -0.00167 -0.00163 0.01865 D40 -3.12617 0.00009 0.00000 0.00214 0.00219 -3.12398 D41 0.36847 0.00012 0.00000 0.08179 0.08136 0.44984 D42 -2.91645 0.00035 0.00000 0.06377 0.06354 -2.85291 D43 -2.90583 -0.00036 0.00000 0.02602 0.02586 -2.87997 D44 0.09243 -0.00012 0.00000 0.00800 0.00804 0.10047 D45 -1.12309 -0.00121 0.00000 -0.00355 -0.00363 -1.12672 D46 1.87518 -0.00097 0.00000 -0.02157 -0.02145 1.85372 D47 -1.19680 0.00026 0.00000 0.00042 -0.00100 -1.19780 D48 0.92475 -0.00022 0.00000 -0.01716 -0.01621 0.90855 D49 3.05730 -0.00006 0.00000 -0.01233 -0.01247 3.04483 D50 0.09291 -0.00024 0.00000 0.00999 0.01015 0.10306 D51 -1.94926 0.00053 0.00000 0.04835 0.04835 -1.90091 Item Value Threshold Converged? Maximum Force 0.015713 0.000450 NO RMS Force 0.001660 0.000300 NO Maximum Displacement 0.172945 0.001800 NO RMS Displacement 0.040111 0.001200 NO Predicted change in Energy= 8.674575D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.583745 -0.518832 1.676085 2 6 0 -0.286172 0.717358 1.127288 3 6 0 1.003510 0.914749 0.424240 4 6 0 1.578390 -0.307987 -0.198562 5 6 0 0.812771 -1.560235 0.018766 6 6 0 -0.026585 -1.693383 1.101396 7 1 0 2.544121 2.299982 -0.099436 8 1 0 -1.346315 -0.616400 2.451209 9 1 0 -0.760203 1.618539 1.528898 10 6 0 1.596843 2.116401 0.385203 11 6 0 2.715255 -0.317353 -0.909575 12 1 0 1.073724 -2.415113 -0.606209 13 1 0 -0.382796 -2.668272 1.423949 14 1 0 3.122295 -1.207301 -1.368508 15 1 0 1.182847 3.000457 0.845974 16 1 0 3.318632 0.562286 -1.084160 17 16 0 -1.398331 0.346568 -0.771098 18 8 0 -2.773679 0.389601 -0.376505 19 8 0 -0.624005 -0.798866 -1.238984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384881 0.000000 3 C 2.478235 1.482065 0.000000 4 C 2.869422 2.507150 1.487768 0.000000 5 C 2.404471 2.761146 2.515221 1.483754 0.000000 6 C 1.421360 2.424815 2.884786 2.486997 1.376348 7 H 4.569653 3.467002 2.136958 2.782798 4.232353 8 H 1.091719 2.157680 3.460448 3.958574 3.386629 9 H 2.149688 1.094588 2.196878 3.487785 3.854783 10 C 3.655926 2.460438 1.340722 2.493748 3.777127 11 C 4.196383 3.772002 2.495438 1.340929 2.454794 12 H 3.398816 3.829714 3.486365 2.204732 1.090646 13 H 2.173486 3.399976 3.969799 3.471273 2.152131 14 H 4.845438 4.642301 3.493751 2.135692 2.717166 15 H 4.024342 2.729413 2.135462 3.491893 4.649853 16 H 4.900644 4.231921 2.785551 2.137780 3.464228 17 S 2.720509 2.231200 2.742354 3.101146 3.024691 18 O 3.135951 2.925152 3.896682 4.411213 4.101308 19 O 2.928765 2.830603 2.889913 2.484750 2.055710 6 7 8 9 10 6 C 0.000000 7 H 4.898723 0.000000 8 H 2.173379 5.490589 0.000000 9 H 3.419033 3.746251 2.487798 0.000000 10 C 4.202726 1.079773 4.516499 2.666754 0.000000 11 C 3.668126 2.745188 5.280213 4.666116 2.974971 12 H 2.155804 4.964978 4.294155 4.918570 4.668102 13 H 1.086892 5.964150 2.488736 4.304672 5.281199 14 H 4.031395 3.774370 5.908289 5.608398 4.055798 15 H 4.853875 1.799314 4.696285 2.480227 1.079472 16 H 4.588592 2.142227 5.970751 4.957887 2.745698 17 S 3.090198 4.450829 3.363522 2.704644 3.666116 18 O 3.750939 5.657324 3.323458 3.032315 4.760620 19 O 2.575743 4.575855 3.764645 3.677440 4.008607 11 12 13 14 15 11 C 0.000000 12 H 2.680905 0.000000 13 H 4.535425 2.511391 0.000000 14 H 1.080883 2.497309 4.713589 0.000000 15 H 4.054392 5.607954 5.909296 5.135233 0.000000 16 H 1.080883 3.759382 5.516129 1.803009 3.772489 17 S 4.169120 3.710139 3.865074 4.817413 4.039868 18 O 5.559887 4.766728 4.278848 6.188431 4.895419 19 O 3.389842 2.427951 3.262526 3.770724 4.695383 16 17 18 19 16 H 0.000000 17 S 4.732259 0.000000 18 O 6.135703 1.431481 0.000000 19 O 4.173858 1.459629 2.603348 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 -0.594502 -0.382353 1.710020 2 6 0 -0.252489 0.806312 1.087126 3 6 0 1.040058 0.911138 0.369593 4 6 0 1.564089 -0.368042 -0.180447 5 6 0 0.751992 -1.574421 0.113960 6 6 0 -0.086065 -1.609903 1.205169 7 1 0 2.630043 2.201792 -0.240938 8 1 0 -1.356106 -0.403725 2.491910 9 1 0 -0.689313 1.747609 1.435364 10 6 0 1.679005 2.084398 0.256713 11 6 0 2.695931 -0.464001 -0.893059 12 1 0 0.976487 -2.474643 -0.459373 13 1 0 -0.477821 -2.549200 1.586724 14 1 0 3.065939 -1.394927 -1.298988 15 1 0 1.301828 3.009827 0.664853 16 1 0 3.331789 0.379565 -1.121947 17 16 0 -1.388240 0.365951 -0.782207 18 8 0 -2.758781 0.485796 -0.386741 19 8 0 -0.661109 -0.834582 -1.182854 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5533889 0.9425298 0.8614360 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 347.6890708860 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 3\exercise3_ts_endo_berrypm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999321 0.033632 -0.000670 0.015037 Ang= 4.22 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) = 0.694711941139E-02 A.U. after 16 cycles NFock= 15 Conv=0.44D-08 -V/T= 1.0002 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 -0.000175582 -0.001798142 -0.000583214 2 6 0.005412585 0.002431795 0.008381484 3 6 -0.000280697 -0.000033965 -0.000302179 4 6 0.000743248 0.000423699 -0.000111330 5 6 0.001557094 -0.000386292 -0.000570419 6 6 -0.001712093 0.000493360 0.001924395 7 1 -0.000014554 0.000000667 0.000002267 8 1 0.000097697 -0.000042970 0.000025920 9 1 -0.000168675 -0.000009987 -0.000230231 10 6 -0.000006516 0.000010181 -0.000144668 11 6 -0.000005200 0.000000620 0.000186522 12 1 0.000443267 -0.000360848 0.000198784 13 1 0.000077464 0.000071081 0.000121270 14 1 0.000005216 0.000002244 0.000013543 15 1 -0.000001982 -0.000014318 -0.000001766 16 1 -0.000010265 0.000009516 -0.000012730 17 16 -0.005621422 -0.000095322 -0.006906162 18 8 0.000010264 0.000141961 0.000072908 19 8 -0.000349850 -0.000843280 -0.002064394 ------------------------------------------------------------------- Cartesian Forces: Max 0.008381484 RMS 0.001895164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008158762 RMS 0.000924849 Search for a saddle point. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.01353 0.00186 0.00459 0.00976 0.01144 Eigenvalues --- 0.01616 0.01629 0.01773 0.01844 0.01933 Eigenvalues --- 0.02076 0.02396 0.02478 0.02954 0.04293 Eigenvalues --- 0.04392 0.04447 0.04796 0.05703 0.06108 Eigenvalues --- 0.06974 0.07586 0.08524 0.08587 0.09833 Eigenvalues --- 0.10384 0.10669 0.10701 0.10814 0.12862 Eigenvalues --- 0.14755 0.15122 0.17151 0.25863 0.26045 Eigenvalues --- 0.26734 0.26843 0.26937 0.27591 0.27934 Eigenvalues --- 0.28047 0.33442 0.35128 0.36694 0.39119 Eigenvalues --- 0.44753 0.50480 0.54558 0.61282 0.75549 Eigenvalues --- 0.76441 Eigenvectors required to have negative eigenvalues: R13 R6 D41 D31 D1 1 -0.75025 -0.32496 0.18851 -0.18824 -0.16529 D34 D42 D11 D4 D12 1 -0.16462 0.15563 0.15192 -0.13699 0.12620 RFO step: Lambda0=1.183821314D-03 Lambda=-1.55519872D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04667859 RMS(Int)= 0.00616118 Iteration 2 RMS(Cart)= 0.00647650 RMS(Int)= 0.00041418 Iteration 3 RMS(Cart)= 0.00001876 RMS(Int)= 0.00041378 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00041378 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61705 0.00102 0.00000 0.01160 0.01194 2.62898 R2 2.68598 -0.00091 0.00000 -0.02163 -0.02106 2.66492 R3 2.06305 -0.00005 0.00000 0.00050 0.00050 2.06355 R4 2.80070 0.00018 0.00000 -0.00526 -0.00517 2.79553 R5 2.06847 -0.00002 0.00000 -0.00477 -0.00477 2.06370 R6 4.21636 0.00816 0.00000 0.07931 0.07932 4.29568 R7 2.81147 0.00025 0.00000 0.00010 0.00001 2.81148 R8 2.53360 -0.00001 0.00000 0.00060 0.00060 2.53420 R9 2.80389 0.00070 0.00000 0.00830 0.00813 2.81202 R10 2.53399 -0.00011 0.00000 -0.00170 -0.00170 2.53229 R11 2.60092 0.00208 0.00000 0.02342 0.02363 2.62455 R12 2.06102 0.00027 0.00000 0.00049 0.00049 2.06151 R13 3.88473 0.00259 0.00000 -0.26558 -0.26588 3.61885 R14 2.05393 -0.00005 0.00000 -0.00224 -0.00224 2.05169 R15 2.04048 -0.00001 0.00000 -0.00073 -0.00073 2.03975 R16 2.03991 -0.00001 0.00000 -0.00022 -0.00022 2.03969 R17 2.04257 -0.00001 0.00000 -0.00003 -0.00003 2.04255 R18 2.04257 0.00000 0.00000 0.00063 0.00063 2.04320 R19 2.70511 0.00001 0.00000 -0.00002 -0.00002 2.70509 R20 2.75830 0.00171 0.00000 0.02417 0.02367 2.78197 A1 2.08654 0.00018 0.00000 0.00096 0.00080 2.08734 A2 2.10740 0.00000 0.00000 -0.00649 -0.00641 2.10099 A3 2.07948 -0.00015 0.00000 0.00612 0.00622 2.08569 A4 2.08731 0.00002 0.00000 0.00141 0.00068 2.08798 A5 2.09031 0.00009 0.00000 0.00047 0.00084 2.09115 A6 1.65261 -0.00021 0.00000 -0.01608 -0.01585 1.63676 A7 2.02779 0.00004 0.00000 0.00415 0.00431 2.03210 A8 1.62310 -0.00016 0.00000 -0.01381 -0.01350 1.60959 A9 1.80609 0.00000 0.00000 0.01550 0.01509 1.82118 A10 2.01016 0.00027 0.00000 -0.00194 -0.00259 2.00757 A11 2.11564 -0.00007 0.00000 0.00425 0.00457 2.12021 A12 2.15726 -0.00020 0.00000 -0.00223 -0.00191 2.15535 A13 2.01853 -0.00004 0.00000 -0.00706 -0.00796 2.01058 A14 2.15953 -0.00004 0.00000 0.00659 0.00703 2.16656 A15 2.10510 0.00008 0.00000 0.00046 0.00090 2.10601 A16 2.10777 -0.00039 0.00000 -0.01884 -0.02147 2.08630 A17 2.04220 0.00018 0.00000 0.00595 0.00564 2.04784 A18 1.52923 0.00057 0.00000 0.05725 0.05801 1.58724 A19 2.11862 0.00012 0.00000 -0.00044 -0.00064 2.11798 A20 1.66179 0.00033 0.00000 0.04731 0.04806 1.70984 A21 1.67793 -0.00047 0.00000 -0.03256 -0.03298 1.64495 A22 2.06820 0.00009 0.00000 -0.00994 -0.01023 2.05797 A23 2.08604 -0.00004 0.00000 0.01274 0.01290 2.09894 A24 2.11773 -0.00001 0.00000 -0.00407 -0.00397 2.11377 A25 2.15759 0.00001 0.00000 0.00103 0.00103 2.15862 A26 2.15540 -0.00001 0.00000 -0.00150 -0.00150 2.15390 A27 1.97013 0.00000 0.00000 0.00048 0.00048 1.97061 A28 2.15335 0.00000 0.00000 0.00113 0.00113 2.15448 A29 2.15704 -0.00001 0.00000 -0.00128 -0.00128 2.15575 A30 1.97280 0.00000 0.00000 0.00016 0.00015 1.97295 A31 1.81252 0.00029 0.00000 -0.00841 -0.00855 1.80398 A32 1.70996 -0.00117 0.00000 -0.02745 -0.02783 1.68214 A33 2.24164 0.00042 0.00000 -0.00494 -0.00557 2.23606 A34 2.05476 0.00030 0.00000 0.03439 0.03394 2.08870 D1 -0.49289 0.00037 0.00000 -0.01290 -0.01283 -0.50571 D2 3.07769 -0.00004 0.00000 -0.02966 -0.02941 3.04828 D3 1.18500 0.00006 0.00000 -0.03803 -0.03753 1.14747 D4 2.79969 0.00013 0.00000 -0.01791 -0.01807 2.78161 D5 0.08708 -0.00028 0.00000 -0.03467 -0.03466 0.05242 D6 -1.80561 -0.00018 0.00000 -0.04303 -0.04277 -1.84838 D7 0.01507 -0.00020 0.00000 -0.01966 -0.01983 -0.00476 D8 -2.96837 -0.00048 0.00000 -0.01035 -0.01061 -2.97897 D9 3.00812 0.00005 0.00000 -0.01583 -0.01573 2.99238 D10 0.02468 -0.00023 0.00000 -0.00651 -0.00651 0.01817 D11 0.48890 -0.00040 0.00000 -0.02117 -0.02126 0.46764 D12 -2.63631 -0.00024 0.00000 -0.02686 -0.02681 -2.66312 D13 -3.06678 0.00001 0.00000 -0.00584 -0.00601 -3.07280 D14 0.09119 0.00017 0.00000 -0.01153 -0.01156 0.07963 D15 -1.20606 -0.00006 0.00000 0.00524 0.00478 -1.20128 D16 1.95192 0.00009 0.00000 -0.00045 -0.00078 1.95114 D17 1.24643 0.00005 0.00000 -0.02246 -0.02208 1.22434 D18 -1.07356 0.00001 0.00000 -0.00060 -0.00031 -1.07387 D19 -2.94181 0.00003 0.00000 -0.02450 -0.02442 -2.96623 D20 1.02139 -0.00001 0.00000 -0.00264 -0.00265 1.01873 D21 -0.88521 0.00002 0.00000 -0.02141 -0.02126 -0.90647 D22 3.07799 -0.00002 0.00000 0.00045 0.00051 3.07850 D23 -0.04303 0.00033 0.00000 0.07925 0.07929 0.03626 D24 3.10514 0.00047 0.00000 0.08208 0.08223 -3.09582 D25 3.08174 0.00017 0.00000 0.08516 0.08503 -3.11641 D26 -0.05328 0.00031 0.00000 0.08799 0.08798 0.03470 D27 3.12108 -0.00008 0.00000 0.00968 0.00960 3.13069 D28 -0.00700 -0.00008 0.00000 0.00901 0.00894 0.00193 D29 -0.00271 0.00009 0.00000 0.00349 0.00357 0.00086 D30 -3.13079 0.00008 0.00000 0.00282 0.00290 -3.12789 D31 -0.42115 -0.00005 0.00000 -0.11293 -0.11241 -0.53356 D32 2.90069 0.00043 0.00000 -0.03139 -0.03117 2.86952 D33 1.23081 0.00067 0.00000 -0.02399 -0.02412 1.20669 D34 2.71409 -0.00018 0.00000 -0.11563 -0.11522 2.59887 D35 -0.24725 0.00029 0.00000 -0.03410 -0.03398 -0.28123 D36 -1.91713 0.00053 0.00000 -0.02669 -0.02693 -1.94406 D37 -3.12982 -0.00008 0.00000 -0.00064 -0.00072 -3.13054 D38 0.01073 -0.00009 0.00000 0.00386 0.00379 0.01452 D39 0.01865 0.00006 0.00000 0.00234 0.00241 0.02107 D40 -3.12398 0.00006 0.00000 0.00685 0.00692 -3.11706 D41 0.44984 0.00001 0.00000 0.08208 0.08145 0.53128 D42 -2.85291 0.00029 0.00000 0.07416 0.07373 -2.77918 D43 -2.87997 -0.00048 0.00000 -0.00251 -0.00261 -2.88258 D44 0.10047 -0.00021 0.00000 -0.01043 -0.01033 0.09014 D45 -1.12672 -0.00081 0.00000 -0.01118 -0.01133 -1.13805 D46 1.85372 -0.00054 0.00000 -0.01910 -0.01905 1.83467 D47 -1.19780 0.00020 0.00000 -0.00110 -0.00245 -1.20025 D48 0.90855 -0.00014 0.00000 -0.01509 -0.01423 0.89432 D49 3.04483 -0.00004 0.00000 -0.01252 -0.01260 3.03222 D50 0.10306 -0.00014 0.00000 0.01315 0.01331 0.11637 D51 -1.90091 0.00033 0.00000 0.05310 0.05317 -1.84774 Item Value Threshold Converged? Maximum Force 0.008159 0.000450 NO RMS Force 0.000925 0.000300 NO Maximum Displacement 0.187597 0.001800 NO RMS Displacement 0.048509 0.001200 NO Predicted change in Energy=-2.101566D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.563614 -0.521855 1.688074 2 6 0 -0.271316 0.725978 1.146867 3 6 0 1.001383 0.928249 0.420412 4 6 0 1.570098 -0.295722 -0.205628 5 6 0 0.749968 -1.527362 -0.048250 6 6 0 -0.041053 -1.683345 1.082619 7 1 0 2.519304 2.318621 -0.155505 8 1 0 -1.299073 -0.617632 2.489542 9 1 0 -0.743488 1.620487 1.558583 10 6 0 1.587024 2.132923 0.355819 11 6 0 2.737663 -0.331361 -0.862289 12 1 0 0.985037 -2.372013 -0.697387 13 1 0 -0.379872 -2.665065 1.399149 14 1 0 3.135724 -1.225163 -1.321572 15 1 0 1.179457 3.017579 0.820885 16 1 0 3.380184 0.529548 -0.984888 17 16 0 -1.409456 0.324172 -0.779401 18 8 0 -2.778405 0.324519 -0.360970 19 8 0 -0.593006 -0.820361 -1.216088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391197 0.000000 3 C 2.481730 1.479328 0.000000 4 C 2.861812 2.502782 1.487773 0.000000 5 C 2.398199 2.747520 2.512544 1.488058 0.000000 6 C 1.410214 2.421153 2.888877 2.486138 1.388851 7 H 4.579461 3.467022 2.137498 2.781778 4.234812 8 H 1.091982 2.159710 3.458778 3.949647 3.386232 9 H 2.153776 1.092064 2.195268 3.483816 3.836831 10 C 3.667151 2.461439 1.341040 2.492755 3.776456 11 C 4.176011 3.769434 2.499322 1.340031 2.458457 12 H 3.392908 3.818015 3.484461 2.212489 1.090904 13 H 2.170388 3.402146 3.972114 3.462871 2.160062 14 H 4.820552 4.637680 3.496728 2.135505 2.721123 15 H 4.039543 2.731747 2.134804 3.490600 4.647186 16 H 4.878905 4.232779 2.791510 2.136522 3.467882 17 S 2.742196 2.273174 2.759819 3.096970 2.936983 18 O 3.133724 2.953005 3.906641 4.395260 3.997083 19 O 2.919610 2.842219 2.877125 2.444442 1.915013 6 7 8 9 10 6 C 0.000000 7 H 4.909593 0.000000 8 H 2.167439 5.495258 0.000000 9 H 3.411050 3.751173 2.486873 0.000000 10 C 4.212217 1.079389 4.521934 2.672175 0.000000 11 C 3.651272 2.751295 5.254709 4.667841 2.980009 12 H 2.166920 4.964841 4.295524 4.900740 4.665413 13 H 1.085709 5.971540 2.495169 4.303904 5.289414 14 H 4.010234 3.781282 5.878871 5.607255 4.060648 15 H 4.863829 1.799186 4.705559 2.488731 1.079358 16 H 4.569063 2.151691 5.939961 4.966293 2.753858 17 S 3.061007 4.449969 3.403699 2.755016 3.679565 18 O 3.688978 5.664307 3.346863 3.083035 4.779235 19 O 2.516634 4.545824 3.777741 3.698538 3.993159 11 12 13 14 15 11 C 0.000000 12 H 2.695023 0.000000 13 H 4.503254 2.518792 0.000000 14 H 1.080869 2.516014 4.672800 0.000000 15 H 4.059123 5.602735 5.921008 5.139841 0.000000 16 H 1.081216 3.773385 5.479708 1.803365 3.780783 17 S 4.199427 3.606901 3.839486 4.832500 4.064212 18 O 5.577500 4.641977 4.217652 6.188796 4.930925 19 O 3.384915 2.273080 3.207463 3.752123 4.692619 16 17 18 19 16 H 0.000000 17 S 4.798443 0.000000 18 O 6.193507 1.431470 0.000000 19 O 4.202612 1.472156 2.611120 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 -0.583155 -0.300212 1.734573 2 6 0 -0.215191 0.868100 1.074967 3 6 0 1.063512 0.917291 0.332732 4 6 0 1.549458 -0.395392 -0.171437 5 6 0 0.653516 -1.551038 0.104408 6 6 0 -0.139170 -1.545892 1.244816 7 1 0 2.663463 2.145455 -0.374848 8 1 0 -1.318496 -0.270714 2.541312 9 1 0 -0.627026 1.826622 1.397813 10 6 0 1.724273 2.070130 0.151775 11 6 0 2.708505 -0.569025 -0.821162 12 1 0 0.830513 -2.467868 -0.459654 13 1 0 -0.537938 -2.468668 1.654975 14 1 0 3.046147 -1.526712 -1.191445 15 1 0 1.376596 3.019900 0.528697 16 1 0 3.403802 0.233117 -1.026487 17 16 0 -1.387905 0.355259 -0.803610 18 8 0 -2.751572 0.483646 -0.387635 19 8 0 -0.648562 -0.876028 -1.126945 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5662048 0.9450393 0.8626369 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 348.2188868036 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 3\exercise3_ts_endo_berrypm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999748 0.020216 0.000168 0.009786 Ang= 2.57 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) = 0.640929110784E-02 A.U. after 16 cycles NFock= 15 Conv=0.51D-08 -V/T= 1.0002 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 0.000080914 -0.003797883 -0.000197825 2 6 0.000075274 0.001716392 -0.001686088 3 6 -0.000036398 0.000187350 0.000454493 4 6 0.002001453 0.000787177 -0.000096442 5 6 -0.001557036 0.001529432 -0.006427600 6 6 -0.003749501 0.001000370 0.004886442 7 1 -0.000052082 -0.000008017 -0.000001833 8 1 0.000237825 -0.000004016 0.000091842 9 1 0.000062978 -0.000035798 0.000140878 10 6 -0.000008950 -0.000053957 -0.000281948 11 6 -0.000146640 0.000119153 0.000325925 12 1 0.001373062 -0.001137966 0.000618698 13 1 0.000301708 0.000076293 0.000281776 14 1 0.000012842 0.000000942 0.000046475 15 1 0.000015922 -0.000038386 0.000011097 16 1 -0.000051164 0.000014955 -0.000050680 17 16 -0.002294713 0.004086718 0.002474951 18 8 -0.000100993 0.000104248 0.000052183 19 8 0.003835499 -0.004547008 -0.000642345 ------------------------------------------------------------------- Cartesian Forces: Max 0.006427600 RMS 0.001767829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004930378 RMS 0.000822897 Search for a saddle point. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.02301 0.00295 0.00459 0.00980 0.01164 Eigenvalues --- 0.01578 0.01637 0.01780 0.01896 0.01939 Eigenvalues --- 0.02142 0.02397 0.02472 0.02987 0.04305 Eigenvalues --- 0.04393 0.04449 0.04815 0.05693 0.06111 Eigenvalues --- 0.07065 0.07532 0.08524 0.08586 0.09806 Eigenvalues --- 0.10375 0.10667 0.10701 0.10814 0.12791 Eigenvalues --- 0.14713 0.15089 0.17149 0.25856 0.26042 Eigenvalues --- 0.26730 0.26843 0.26936 0.27586 0.27933 Eigenvalues --- 0.28047 0.33408 0.35050 0.36561 0.39074 Eigenvalues --- 0.44736 0.50479 0.54501 0.61104 0.75543 Eigenvalues --- 0.76437 Eigenvectors required to have negative eigenvalues: R13 R6 D31 D41 D34 1 -0.76351 -0.30670 -0.19797 0.18354 -0.17999 D42 D1 D4 D11 R20 1 0.16539 -0.13973 -0.12571 0.11246 0.11015 RFO step: Lambda0=4.446107062D-04 Lambda=-3.06118746D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02179696 RMS(Int)= 0.00021772 Iteration 2 RMS(Cart)= 0.00029190 RMS(Int)= 0.00007297 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00007297 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62898 0.00242 0.00000 -0.00620 -0.00620 2.62278 R2 2.66492 -0.00218 0.00000 0.00433 0.00440 2.66932 R3 2.06355 -0.00009 0.00000 -0.00009 -0.00009 2.06346 R4 2.79553 0.00036 0.00000 -0.00222 -0.00224 2.79329 R5 2.06370 0.00000 0.00000 -0.00050 -0.00050 2.06320 R6 4.29568 -0.00100 0.00000 0.04194 0.04191 4.33758 R7 2.81148 0.00034 0.00000 0.00018 0.00017 2.81166 R8 2.53420 -0.00010 0.00000 0.00069 0.00069 2.53489 R9 2.81202 0.00153 0.00000 -0.00016 -0.00015 2.81188 R10 2.53229 -0.00032 0.00000 0.00014 0.00014 2.53243 R11 2.62455 0.00484 0.00000 -0.00264 -0.00257 2.62197 R12 2.06151 0.00081 0.00000 0.00156 0.00156 2.06307 R13 3.61885 -0.00167 0.00000 0.10219 0.10219 3.72104 R14 2.05169 -0.00008 0.00000 -0.00007 -0.00007 2.05162 R15 2.03975 -0.00005 0.00000 -0.00001 -0.00001 2.03974 R16 2.03969 -0.00003 0.00000 -0.00005 -0.00005 2.03964 R17 2.04255 -0.00002 0.00000 -0.00006 -0.00006 2.04249 R18 2.04320 -0.00001 0.00000 -0.00010 -0.00010 2.04310 R19 2.70509 0.00011 0.00000 -0.00287 -0.00287 2.70222 R20 2.78197 0.00493 0.00000 -0.00236 -0.00242 2.77955 A1 2.08734 0.00029 0.00000 0.00393 0.00372 2.09105 A2 2.10099 -0.00009 0.00000 0.00073 0.00080 2.10179 A3 2.08569 -0.00017 0.00000 -0.00304 -0.00296 2.08273 A4 2.08798 0.00007 0.00000 0.00957 0.00922 2.09720 A5 2.09115 -0.00011 0.00000 0.00173 0.00166 2.09280 A6 1.63676 0.00017 0.00000 -0.01011 -0.01004 1.62671 A7 2.03210 -0.00004 0.00000 0.00120 0.00106 2.03316 A8 1.60959 0.00025 0.00000 -0.01455 -0.01444 1.59516 A9 1.82118 -0.00020 0.00000 -0.00588 -0.00593 1.81525 A10 2.00757 0.00047 0.00000 0.00442 0.00423 2.01180 A11 2.12021 -0.00005 0.00000 -0.00202 -0.00193 2.11828 A12 2.15535 -0.00042 0.00000 -0.00237 -0.00227 2.15308 A13 2.01058 -0.00027 0.00000 0.00374 0.00359 2.01416 A14 2.16656 -0.00009 0.00000 -0.00257 -0.00250 2.16407 A15 2.10601 0.00036 0.00000 -0.00120 -0.00113 2.10488 A16 2.08630 -0.00056 0.00000 0.00571 0.00546 2.09176 A17 2.04784 0.00024 0.00000 -0.00350 -0.00344 2.04440 A18 1.58724 0.00039 0.00000 -0.01111 -0.01103 1.57621 A19 2.11798 0.00009 0.00000 -0.00407 -0.00391 2.11407 A20 1.70984 0.00006 0.00000 -0.02096 -0.02088 1.68896 A21 1.64495 0.00044 0.00000 0.03930 0.03926 1.68421 A22 2.05797 -0.00014 0.00000 0.00494 0.00478 2.06275 A23 2.09894 0.00004 0.00000 -0.00298 -0.00296 2.09598 A24 2.11377 0.00014 0.00000 0.00039 0.00042 2.11418 A25 2.15862 0.00000 0.00000 -0.00004 -0.00004 2.15858 A26 2.15390 -0.00001 0.00000 0.00009 0.00009 2.15398 A27 1.97061 0.00001 0.00000 -0.00005 -0.00005 1.97056 A28 2.15448 0.00001 0.00000 -0.00012 -0.00012 2.15435 A29 2.15575 -0.00002 0.00000 0.00033 0.00033 2.15608 A30 1.97295 0.00001 0.00000 -0.00020 -0.00020 1.97275 A31 1.80398 -0.00004 0.00000 -0.00046 -0.00048 1.80349 A32 1.68214 -0.00010 0.00000 0.00566 0.00558 1.68772 A33 2.23606 0.00017 0.00000 0.00875 0.00871 2.24477 A34 2.08870 -0.00055 0.00000 -0.01223 -0.01223 2.07648 D1 -0.50571 -0.00006 0.00000 0.03829 0.03838 -0.46733 D2 3.04828 0.00019 0.00000 0.00388 0.00390 3.05218 D3 1.14747 0.00034 0.00000 0.01673 0.01677 1.16425 D4 2.78161 -0.00034 0.00000 0.02570 0.02575 2.80737 D5 0.05242 -0.00010 0.00000 -0.00872 -0.00873 0.04369 D6 -1.84838 0.00005 0.00000 0.00413 0.00415 -1.84424 D7 -0.00476 -0.00009 0.00000 0.00056 0.00059 -0.00417 D8 -2.97897 -0.00043 0.00000 -0.01504 -0.01503 -2.99401 D9 2.99238 0.00020 0.00000 0.01335 0.01338 3.00577 D10 0.01817 -0.00014 0.00000 -0.00225 -0.00224 0.01593 D11 0.46764 0.00003 0.00000 -0.04360 -0.04368 0.42395 D12 -2.66312 0.00014 0.00000 -0.04714 -0.04722 -2.71034 D13 -3.07280 -0.00023 0.00000 -0.01028 -0.01029 -3.08308 D14 0.07963 -0.00011 0.00000 -0.01383 -0.01382 0.06581 D15 -1.20128 -0.00032 0.00000 -0.02447 -0.02446 -1.22574 D16 1.95114 -0.00021 0.00000 -0.02801 -0.02799 1.92315 D17 1.22434 -0.00004 0.00000 0.01087 0.01093 1.23527 D18 -1.07387 -0.00017 0.00000 -0.00086 -0.00076 -1.07463 D19 -2.96623 0.00007 0.00000 0.01823 0.01819 -2.94805 D20 1.01873 -0.00006 0.00000 0.00650 0.00650 1.02523 D21 -0.90647 0.00007 0.00000 0.01391 0.01392 -0.89255 D22 3.07850 -0.00006 0.00000 0.00218 0.00223 3.08073 D23 0.03626 0.00029 0.00000 0.01282 0.01281 0.04907 D24 -3.09582 0.00037 0.00000 0.01671 0.01673 -3.07909 D25 -3.11641 0.00018 0.00000 0.01645 0.01643 -3.09999 D26 0.03470 0.00026 0.00000 0.02034 0.02034 0.05504 D27 3.13069 -0.00004 0.00000 0.00216 0.00214 3.13283 D28 0.00193 -0.00004 0.00000 0.00238 0.00237 0.00430 D29 0.00086 0.00008 0.00000 -0.00173 -0.00172 -0.00086 D30 -3.12789 0.00008 0.00000 -0.00151 -0.00150 -3.12939 D31 -0.53356 -0.00016 0.00000 0.02529 0.02533 -0.50823 D32 2.86952 0.00077 0.00000 0.03360 0.03363 2.90315 D33 1.20669 0.00006 0.00000 -0.00470 -0.00464 1.20204 D34 2.59887 -0.00024 0.00000 0.02153 0.02154 2.62042 D35 -0.28123 0.00069 0.00000 0.02984 0.02984 -0.25139 D36 -1.94406 -0.00001 0.00000 -0.00845 -0.00843 -1.95249 D37 -3.13054 -0.00008 0.00000 -0.00164 -0.00165 -3.13219 D38 0.01452 -0.00010 0.00000 -0.00284 -0.00285 0.01167 D39 0.02107 0.00000 0.00000 0.00243 0.00244 0.02351 D40 -3.11706 -0.00002 0.00000 0.00123 0.00124 -3.11583 D41 0.53128 0.00015 0.00000 -0.03308 -0.03312 0.49816 D42 -2.77918 0.00049 0.00000 -0.01768 -0.01767 -2.79685 D43 -2.88258 -0.00081 0.00000 -0.04157 -0.04161 -2.92419 D44 0.09014 -0.00047 0.00000 -0.02616 -0.02616 0.06398 D45 -1.13805 -0.00022 0.00000 -0.00902 -0.00906 -1.14712 D46 1.83467 0.00011 0.00000 0.00639 0.00639 1.84106 D47 -1.20025 0.00031 0.00000 0.00707 0.00697 -1.19328 D48 0.89432 -0.00019 0.00000 0.00887 0.00896 0.90327 D49 3.03222 0.00001 0.00000 0.00937 0.00927 3.04149 D50 0.11637 -0.00007 0.00000 -0.00761 -0.00759 0.10878 D51 -1.84774 0.00000 0.00000 -0.01597 -0.01598 -1.86372 Item Value Threshold Converged? Maximum Force 0.004930 0.000450 NO RMS Force 0.000823 0.000300 NO Maximum Displacement 0.088697 0.001800 NO RMS Displacement 0.021816 0.001200 NO Predicted change in Energy= 7.121280D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.568650 -0.530863 1.686024 2 6 0 -0.257643 0.719322 1.169670 3 6 0 1.002350 0.922358 0.423946 4 6 0 1.575149 -0.300825 -0.200124 5 6 0 0.764968 -1.538542 -0.039648 6 6 0 -0.047272 -1.692610 1.074648 7 1 0 2.497739 2.321168 -0.190341 8 1 0 -1.309571 -0.631761 2.481748 9 1 0 -0.725416 1.612797 1.587904 10 6 0 1.575165 2.132201 0.337126 11 6 0 2.743609 -0.330548 -0.855634 12 1 0 1.029164 -2.391530 -0.667732 13 1 0 -0.393563 -2.673475 1.385563 14 1 0 3.147363 -1.222756 -1.312976 15 1 0 1.166120 3.017996 0.798651 16 1 0 3.380752 0.534004 -0.980160 17 16 0 -1.415122 0.345694 -0.776935 18 8 0 -2.782057 0.371455 -0.357906 19 8 0 -0.616527 -0.801889 -1.233855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387915 0.000000 3 C 2.484499 1.478145 0.000000 4 C 2.864672 2.505227 1.487864 0.000000 5 C 2.402477 2.757922 2.515412 1.487981 0.000000 6 C 1.412541 2.422953 2.891916 2.488847 1.387489 7 H 4.588852 3.465209 2.137804 2.779590 4.233505 8 H 1.091934 2.157203 3.463353 3.952665 3.388716 9 H 2.151623 1.091801 2.194694 3.485914 3.847221 10 C 3.675238 2.459378 1.341407 2.491637 3.777927 11 C 4.179857 3.769827 2.497815 1.340103 2.457662 12 H 3.399302 3.835273 3.489174 2.210837 1.091731 13 H 2.170649 3.402375 3.975336 3.466943 2.159049 14 H 4.825087 4.639964 3.495639 2.135475 2.719723 15 H 4.048611 2.729223 2.135163 3.489904 4.650344 16 H 4.882648 4.230134 2.789109 2.136726 3.467324 17 S 2.747914 2.295349 2.760223 3.113265 2.974345 18 O 3.144996 2.971055 3.903399 4.411587 4.041134 19 O 2.932821 2.867023 2.888269 2.474492 1.969090 6 7 8 9 10 6 C 0.000000 7 H 4.918098 0.000000 8 H 2.167655 5.509578 0.000000 9 H 3.413067 3.748690 2.485605 0.000000 10 C 4.219647 1.079385 4.534378 2.669626 0.000000 11 C 3.656531 2.744935 5.259003 4.667077 2.975411 12 H 2.164045 4.959247 4.299499 4.919459 4.666047 13 H 1.085671 5.982437 2.491844 4.303858 5.298078 14 H 4.015869 3.773820 5.883320 5.608377 4.055907 15 H 4.872197 1.799134 4.720443 2.485038 1.079331 16 H 4.575084 2.144174 5.944992 4.961790 2.747657 17 S 3.074745 4.422338 3.403758 2.770146 3.657124 18 O 3.713708 5.630782 3.352356 3.091420 4.750650 19 O 2.539020 4.532225 3.783512 3.715494 3.985020 11 12 13 14 15 11 C 0.000000 12 H 2.687429 0.000000 13 H 4.511554 2.513894 0.000000 14 H 1.080840 2.503825 4.682398 0.000000 15 H 4.054365 5.606425 5.930423 5.135004 0.000000 16 H 1.081161 3.766474 5.489082 1.803176 3.773456 17 S 4.214088 3.671356 3.851670 4.854240 4.035651 18 O 5.592274 4.717572 4.244548 6.213831 4.891820 19 O 3.414048 2.357064 3.227057 3.788173 4.679790 16 17 18 19 16 H 0.000000 17 S 4.803870 0.000000 18 O 6.196276 1.429951 0.000000 19 O 4.222228 1.470877 2.614106 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 -0.578429 -0.377212 1.724225 2 6 0 -0.213020 0.819665 1.123999 3 6 0 1.050561 0.913334 0.362750 4 6 0 1.562470 -0.374307 -0.179163 5 6 0 0.696892 -1.559415 0.066562 6 6 0 -0.114968 -1.600377 1.190987 7 1 0 2.605355 2.196651 -0.348531 8 1 0 -1.318482 -0.389883 2.527022 9 1 0 -0.636486 1.759995 1.482446 10 6 0 1.678180 2.086651 0.193059 11 6 0 2.724390 -0.502304 -0.834474 12 1 0 0.917627 -2.464006 -0.503410 13 1 0 -0.504390 -2.540981 1.568209 14 1 0 3.083733 -1.441017 -1.231845 15 1 0 1.313281 3.019500 0.595050 16 1 0 3.400077 0.321352 -1.018719 17 16 0 -1.398082 0.370486 -0.789765 18 8 0 -2.759850 0.487897 -0.369572 19 8 0 -0.656133 -0.841096 -1.170635 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5564013 0.9411583 0.8584275 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 347.6401518848 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 3\exercise3_ts_endo_berrypm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999837 -0.016874 -0.000898 -0.006412 Ang= -2.07 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) = 0.646098433714E-02 A.U. after 15 cycles NFock= 14 Conv=0.59D-08 -V/T= 1.0002 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 -0.000032117 0.001464401 0.000280831 2 6 0.000479645 -0.000564156 0.001447172 3 6 0.000046795 0.000054927 -0.000127238 4 6 -0.000591449 -0.000250859 -0.000249671 5 6 0.000304057 -0.000211246 0.002037366 6 6 0.001250545 -0.000633026 -0.001427058 7 1 -0.000003524 -0.000011513 0.000013295 8 1 -0.000105536 -0.000005885 -0.000057975 9 1 0.000001718 0.000108737 0.000121708 10 6 -0.000014444 -0.000012843 -0.000048344 11 6 0.000070205 0.000014360 0.000042133 12 1 -0.000652401 0.000471641 -0.000352057 13 1 -0.000138113 -0.000006794 -0.000107684 14 1 -0.000005124 0.000002029 -0.000018014 15 1 0.000005685 0.000001254 -0.000002245 16 1 0.000005231 -0.000013050 0.000036275 17 16 0.000261603 -0.001618057 -0.001587695 18 8 0.000014452 -0.000009845 -0.000082634 19 8 -0.000897228 0.001219925 0.000081834 ------------------------------------------------------------------- Cartesian Forces: Max 0.002037366 RMS 0.000621580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001547104 RMS 0.000294708 Search for a saddle point. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03082 0.00262 0.00457 0.00979 0.01230 Eigenvalues --- 0.01521 0.01635 0.01782 0.01888 0.01943 Eigenvalues --- 0.02297 0.02393 0.02503 0.03070 0.04309 Eigenvalues --- 0.04392 0.04451 0.04823 0.05710 0.06111 Eigenvalues --- 0.07075 0.07533 0.08524 0.08586 0.09806 Eigenvalues --- 0.10386 0.10670 0.10701 0.10814 0.12822 Eigenvalues --- 0.14709 0.15095 0.17149 0.25855 0.26045 Eigenvalues --- 0.26731 0.26843 0.26936 0.27588 0.27934 Eigenvalues --- 0.28047 0.33426 0.35105 0.36676 0.39087 Eigenvalues --- 0.44741 0.50479 0.54530 0.61169 0.75542 Eigenvalues --- 0.76438 Eigenvectors required to have negative eigenvalues: R13 R6 D41 D31 D1 1 -0.72377 -0.38487 0.17950 -0.17328 -0.16197 D42 D11 D34 D4 D12 1 0.15901 0.15405 -0.15153 -0.14369 0.13864 RFO step: Lambda0=5.083250531D-05 Lambda=-8.56501380D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01328279 RMS(Int)= 0.00006035 Iteration 2 RMS(Cart)= 0.00009805 RMS(Int)= 0.00001856 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001856 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62278 -0.00081 0.00000 0.00052 0.00053 2.62331 R2 2.66932 0.00089 0.00000 -0.00095 -0.00092 2.66840 R3 2.06346 0.00003 0.00000 0.00001 0.00001 2.06346 R4 2.79329 -0.00005 0.00000 -0.00043 -0.00042 2.79287 R5 2.06320 0.00013 0.00000 -0.00014 -0.00014 2.06306 R6 4.33758 0.00133 0.00000 0.01502 0.01501 4.35259 R7 2.81166 -0.00012 0.00000 0.00009 0.00009 2.81174 R8 2.53489 -0.00002 0.00000 0.00002 0.00002 2.53491 R9 2.81188 -0.00041 0.00000 0.00092 0.00091 2.81279 R10 2.53243 0.00003 0.00000 -0.00032 -0.00032 2.53211 R11 2.62197 -0.00133 0.00000 0.00223 0.00224 2.62422 R12 2.06307 -0.00032 0.00000 -0.00044 -0.00044 2.06264 R13 3.72104 0.00031 0.00000 -0.04802 -0.04802 3.67302 R14 2.05162 0.00002 0.00000 -0.00041 -0.00041 2.05122 R15 2.03974 -0.00001 0.00000 -0.00013 -0.00013 2.03961 R16 2.03964 0.00000 0.00000 -0.00006 -0.00006 2.03958 R17 2.04249 0.00000 0.00000 -0.00001 -0.00001 2.04248 R18 2.04310 -0.00001 0.00000 0.00004 0.00004 2.04314 R19 2.70222 -0.00004 0.00000 -0.00053 -0.00053 2.70169 R20 2.77955 -0.00155 0.00000 0.00126 0.00123 2.78079 A1 2.09105 -0.00014 0.00000 -0.00024 -0.00024 2.09081 A2 2.10179 0.00006 0.00000 -0.00033 -0.00033 2.10147 A3 2.08273 0.00006 0.00000 0.00021 0.00021 2.08295 A4 2.09720 0.00007 0.00000 0.00140 0.00136 2.09856 A5 2.09280 -0.00003 0.00000 -0.00047 -0.00046 2.09234 A6 1.62671 -0.00006 0.00000 -0.00187 -0.00186 1.62485 A7 2.03316 0.00000 0.00000 0.00006 0.00008 2.03324 A8 1.59516 -0.00028 0.00000 -0.00746 -0.00745 1.58771 A9 1.81525 0.00024 0.00000 0.00669 0.00667 1.82192 A10 2.01180 -0.00014 0.00000 -0.00109 -0.00113 2.01067 A11 2.11828 0.00011 0.00000 0.00133 0.00135 2.11963 A12 2.15308 0.00003 0.00000 -0.00022 -0.00020 2.15287 A13 2.01416 0.00008 0.00000 -0.00158 -0.00163 2.01253 A14 2.16407 -0.00008 0.00000 0.00093 0.00095 2.16502 A15 2.10488 0.00000 0.00000 0.00063 0.00066 2.10553 A16 2.09176 0.00018 0.00000 -0.00298 -0.00307 2.08869 A17 2.04440 -0.00008 0.00000 0.00109 0.00114 2.04554 A18 1.57621 -0.00009 0.00000 0.01029 0.01031 1.58652 A19 2.11407 -0.00002 0.00000 0.00108 0.00112 2.11519 A20 1.68896 0.00021 0.00000 0.01018 0.01021 1.69917 A21 1.68421 -0.00042 0.00000 -0.01762 -0.01765 1.66656 A22 2.06275 -0.00001 0.00000 -0.00219 -0.00220 2.06055 A23 2.09598 0.00000 0.00000 0.00133 0.00133 2.09731 A24 2.11418 -0.00001 0.00000 0.00022 0.00021 2.11440 A25 2.15858 -0.00001 0.00000 0.00001 0.00001 2.15858 A26 2.15398 0.00001 0.00000 -0.00010 -0.00010 2.15388 A27 1.97056 0.00000 0.00000 0.00008 0.00008 1.97065 A28 2.15435 0.00001 0.00000 0.00018 0.00018 2.15453 A29 2.15608 -0.00001 0.00000 -0.00025 -0.00025 2.15583 A30 1.97275 0.00000 0.00000 0.00007 0.00007 1.97282 A31 1.80349 0.00010 0.00000 0.00082 0.00084 1.80433 A32 1.68772 0.00001 0.00000 -0.00160 -0.00163 1.68609 A33 2.24477 -0.00004 0.00000 0.00113 0.00113 2.24590 A34 2.07648 0.00013 0.00000 0.00259 0.00257 2.07905 D1 -0.46733 0.00005 0.00000 -0.00207 -0.00206 -0.46939 D2 3.05218 -0.00006 0.00000 -0.00508 -0.00507 3.04710 D3 1.16425 -0.00030 0.00000 -0.01169 -0.01167 1.15257 D4 2.80737 0.00018 0.00000 0.00097 0.00097 2.80834 D5 0.04369 0.00007 0.00000 -0.00204 -0.00204 0.04165 D6 -1.84424 -0.00017 0.00000 -0.00865 -0.00864 -1.85288 D7 -0.00417 0.00001 0.00000 0.00040 0.00040 -0.00377 D8 -2.99401 0.00013 0.00000 0.00511 0.00509 -2.98892 D9 3.00577 -0.00012 0.00000 -0.00265 -0.00264 3.00313 D10 0.01593 0.00000 0.00000 0.00206 0.00205 0.01799 D11 0.42395 -0.00004 0.00000 -0.00919 -0.00920 0.41475 D12 -2.71034 -0.00009 0.00000 -0.01298 -0.01299 -2.72332 D13 -3.08308 0.00005 0.00000 -0.00640 -0.00641 -3.08950 D14 0.06581 0.00001 0.00000 -0.01019 -0.01020 0.05561 D15 -1.22574 0.00018 0.00000 -0.00276 -0.00278 -1.22852 D16 1.92315 0.00014 0.00000 -0.00655 -0.00656 1.91659 D17 1.23527 -0.00001 0.00000 0.00141 0.00142 1.23669 D18 -1.07463 -0.00001 0.00000 0.00055 0.00057 -1.07406 D19 -2.94805 0.00004 0.00000 0.00211 0.00212 -2.94593 D20 1.02523 0.00004 0.00000 0.00125 0.00126 1.02650 D21 -0.89255 -0.00001 0.00000 0.00104 0.00104 -0.89151 D22 3.08073 -0.00001 0.00000 0.00018 0.00018 3.08091 D23 0.04907 -0.00001 0.00000 0.02038 0.02037 0.06944 D24 -3.07909 0.00000 0.00000 0.02245 0.02246 -3.05663 D25 -3.09999 0.00003 0.00000 0.02426 0.02425 -3.07574 D26 0.05504 0.00004 0.00000 0.02634 0.02633 0.08137 D27 3.13283 0.00001 0.00000 0.00331 0.00331 3.13614 D28 0.00430 0.00002 0.00000 0.00384 0.00384 0.00814 D29 -0.00086 -0.00003 0.00000 -0.00079 -0.00079 -0.00164 D30 -3.12939 -0.00002 0.00000 -0.00026 -0.00026 -3.12965 D31 -0.50823 0.00000 0.00000 -0.02263 -0.02262 -0.53085 D32 2.90315 -0.00032 0.00000 -0.01958 -0.01958 2.88357 D33 1.20204 0.00021 0.00000 -0.00514 -0.00513 1.19691 D34 2.62042 -0.00001 0.00000 -0.02462 -0.02462 2.59579 D35 -0.25139 -0.00033 0.00000 -0.02158 -0.02158 -0.27297 D36 -1.95249 0.00020 0.00000 -0.00714 -0.00714 -1.95963 D37 -3.13219 0.00001 0.00000 -0.00026 -0.00026 -3.13245 D38 0.01167 0.00002 0.00000 0.00076 0.00075 0.01242 D39 0.02351 0.00002 0.00000 0.00194 0.00194 0.02545 D40 -3.11583 0.00004 0.00000 0.00295 0.00296 -3.11287 D41 0.49816 -0.00003 0.00000 0.01167 0.01164 0.50980 D42 -2.79685 -0.00015 0.00000 0.00701 0.00700 -2.78985 D43 -2.92419 0.00029 0.00000 0.00847 0.00845 -2.91575 D44 0.06398 0.00018 0.00000 0.00381 0.00381 0.06779 D45 -1.14712 -0.00008 0.00000 -0.00578 -0.00580 -1.15292 D46 1.84106 -0.00020 0.00000 -0.01044 -0.01044 1.83062 D47 -1.19328 -0.00017 0.00000 -0.00074 -0.00079 -1.19406 D48 0.90327 0.00002 0.00000 -0.00154 -0.00149 0.90178 D49 3.04149 -0.00005 0.00000 -0.00204 -0.00204 3.03945 D50 0.10878 0.00005 0.00000 0.00200 0.00201 0.11078 D51 -1.86372 -0.00008 0.00000 0.00181 0.00183 -1.86189 Item Value Threshold Converged? Maximum Force 0.001547 0.000450 NO RMS Force 0.000295 0.000300 YES Maximum Displacement 0.049062 0.001800 NO RMS Displacement 0.013289 0.001200 NO Predicted change in Energy=-1.767262D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.561925 -0.533045 1.691893 2 6 0 -0.252353 0.718931 1.178264 3 6 0 1.001753 0.924595 0.423823 4 6 0 1.574058 -0.299186 -0.199636 5 6 0 0.753564 -1.532182 -0.051200 6 6 0 -0.049391 -1.692747 1.070363 7 1 0 2.484985 2.326646 -0.212016 8 1 0 -1.297782 -0.635575 2.492100 9 1 0 -0.717658 1.610966 1.602088 10 6 0 1.568243 2.136503 0.324969 11 6 0 2.749619 -0.334424 -0.841693 12 1 0 1.005010 -2.379001 -0.692329 13 1 0 -0.397780 -2.674436 1.375533 14 1 0 3.152467 -1.227421 -1.298286 15 1 0 1.159637 3.022857 0.785731 16 1 0 3.394506 0.526054 -0.954197 17 16 0 -1.411968 0.341992 -0.775801 18 8 0 -2.779315 0.365941 -0.358971 19 8 0 -0.609113 -0.804272 -1.230665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388198 0.000000 3 C 2.485519 1.477924 0.000000 4 C 2.862690 2.504186 1.487910 0.000000 5 C 2.401491 2.755170 2.514558 1.488464 0.000000 6 C 1.412055 2.422607 2.893682 2.488071 1.388676 7 H 4.591989 3.465638 2.137760 2.779377 4.232522 8 H 1.091938 2.157261 3.464067 3.950451 3.388259 9 H 2.151534 1.091724 2.194490 3.485233 3.844117 10 C 3.678666 2.460121 1.341419 2.491551 3.776832 11 C 4.174306 3.768503 2.498339 1.339934 2.458402 12 H 3.398140 3.831092 3.487056 2.211831 1.091501 13 H 2.170848 3.402205 3.977118 3.465705 2.160070 14 H 4.818717 4.638360 3.496056 2.135422 2.720816 15 H 4.053313 2.730545 2.135090 3.489795 4.649058 16 H 4.876149 4.228968 2.789811 2.136449 3.467898 17 S 2.752776 2.303293 2.757639 3.107962 2.954167 18 O 3.151355 2.978796 3.901453 4.406772 4.022291 19 O 2.935496 2.872345 2.884650 2.466652 1.943677 6 7 8 9 10 6 C 0.000000 7 H 4.921695 0.000000 8 H 2.167355 5.513287 0.000000 9 H 3.412306 3.749680 2.485078 0.000000 10 C 4.223211 1.079316 4.538169 2.670687 0.000000 11 C 3.651774 2.747329 5.252268 4.666756 2.976950 12 H 2.165592 4.956224 4.299183 4.914446 4.662823 13 H 1.085456 5.986774 2.492725 4.303291 5.302270 14 H 4.009853 3.775832 5.875544 5.607716 4.057180 15 H 4.876442 1.799099 4.725964 2.486788 1.079298 16 H 4.569721 2.149464 5.936659 4.962008 2.750464 17 S 3.066774 4.409416 3.412894 2.783292 3.648784 18 O 3.705898 5.619503 3.365498 3.105844 4.743831 19 O 2.529310 4.518157 3.789683 3.724198 3.976059 11 12 13 14 15 11 C 0.000000 12 H 2.691890 0.000000 13 H 4.505315 2.516178 0.000000 14 H 1.080836 2.510955 4.674121 0.000000 15 H 4.055600 5.602558 5.935702 5.136084 0.000000 16 H 1.081184 3.770625 5.481989 1.803234 3.775714 17 S 4.216715 3.640406 3.841308 4.854906 4.029712 18 O 5.593983 4.686891 4.233687 6.213465 4.887217 19 O 3.413670 2.318398 3.214722 3.785910 4.673463 16 17 18 19 16 H 0.000000 17 S 4.813304 0.000000 18 O 6.204514 1.429670 0.000000 19 O 4.227904 1.471530 2.615153 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 -0.574176 -0.374167 1.730252 2 6 0 -0.206521 0.822763 1.130851 3 6 0 1.051622 0.913890 0.360765 4 6 0 1.559312 -0.376595 -0.178470 5 6 0 0.680099 -1.554404 0.056634 6 6 0 -0.123022 -1.597714 1.188687 7 1 0 2.598141 2.193922 -0.373956 8 1 0 -1.309361 -0.385022 2.537540 9 1 0 -0.624852 1.763699 1.493482 10 6 0 1.676404 2.086652 0.177241 11 6 0 2.727838 -0.513910 -0.819652 12 1 0 0.885750 -2.454621 -0.525338 13 1 0 -0.517412 -2.537711 1.561618 14 1 0 3.083544 -1.454964 -1.214744 15 1 0 1.314645 3.021658 0.576964 16 1 0 3.413561 0.303867 -0.992808 17 16 0 -1.394991 0.370436 -0.789591 18 8 0 -2.756976 0.490533 -0.371823 19 8 0 -0.652210 -0.842644 -1.166571 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5573328 0.9430757 0.8598064 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 347.7806190045 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 3\exercise3_ts_endo_berrypm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001061 0.000160 0.001107 Ang= 0.18 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) = 0.644216853203E-02 A.U. after 15 cycles NFock= 14 Conv=0.27D-08 -V/T= 1.0002 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 0.000078884 -0.000012194 -0.000069949 2 6 0.000013175 -0.000109353 0.000040983 3 6 -0.000058827 0.000051065 -0.000008926 4 6 0.000059142 -0.000012601 -0.000048491 5 6 -0.000220014 -0.000054848 0.000018626 6 6 0.000115969 0.000077988 0.000014093 7 1 -0.000006983 -0.000006639 0.000004463 8 1 0.000003740 0.000004601 0.000003094 9 1 0.000020687 0.000021641 0.000008012 10 6 0.000036772 -0.000051827 0.000023682 11 6 -0.000002024 0.000023606 0.000078341 12 1 0.000037711 -0.000040053 0.000004171 13 1 0.000027201 0.000009633 0.000010449 14 1 -0.000003504 -0.000002253 0.000000796 15 1 0.000000690 -0.000003220 -0.000000206 16 1 -0.000006482 -0.000001071 0.000005829 17 16 -0.000177174 0.000135820 -0.000214429 18 8 0.000012767 -0.000057788 0.000036978 19 8 0.000068273 0.000027493 0.000092485 ------------------------------------------------------------------- Cartesian Forces: Max 0.000220014 RMS 0.000064873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000133400 RMS 0.000036004 Search for a saddle point. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03089 0.00223 0.00484 0.00978 0.01253 Eigenvalues --- 0.01490 0.01636 0.01784 0.01884 0.01942 Eigenvalues --- 0.02296 0.02393 0.02511 0.03101 0.04305 Eigenvalues --- 0.04392 0.04451 0.04826 0.05708 0.06110 Eigenvalues --- 0.07035 0.07529 0.08524 0.08586 0.09798 Eigenvalues --- 0.10385 0.10670 0.10700 0.10814 0.12807 Eigenvalues --- 0.14690 0.15088 0.17148 0.25853 0.26045 Eigenvalues --- 0.26730 0.26843 0.26936 0.27587 0.27934 Eigenvalues --- 0.28047 0.33420 0.35096 0.36673 0.39077 Eigenvalues --- 0.44736 0.50479 0.54519 0.61163 0.75540 Eigenvalues --- 0.76437 Eigenvectors required to have negative eigenvalues: R13 R6 D41 D31 D1 1 -0.72377 -0.38164 0.18023 -0.17481 -0.16202 D42 D34 D11 D4 D12 1 0.15947 -0.15398 0.15324 -0.14395 0.13845 RFO step: Lambda0=1.102745249D-08 Lambda=-3.46732432D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00377150 RMS(Int)= 0.00000579 Iteration 2 RMS(Cart)= 0.00000794 RMS(Int)= 0.00000111 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62331 -0.00007 0.00000 -0.00042 -0.00042 2.62289 R2 2.66840 -0.00008 0.00000 0.00008 0.00008 2.66848 R3 2.06346 0.00000 0.00000 0.00009 0.00009 2.06355 R4 2.79287 -0.00004 0.00000 -0.00029 -0.00029 2.79258 R5 2.06306 0.00001 0.00000 -0.00001 -0.00001 2.06305 R6 4.35259 0.00013 0.00000 0.00432 0.00432 4.35692 R7 2.81174 -0.00002 0.00000 -0.00003 -0.00003 2.81171 R8 2.53491 -0.00004 0.00000 -0.00001 -0.00001 2.53490 R9 2.81279 0.00002 0.00000 0.00004 0.00004 2.81283 R10 2.53211 -0.00005 0.00000 -0.00011 -0.00011 2.53200 R11 2.62422 -0.00012 0.00000 -0.00025 -0.00025 2.62397 R12 2.06264 0.00004 0.00000 0.00012 0.00012 2.06276 R13 3.67302 0.00001 0.00000 0.00212 0.00212 3.67514 R14 2.05122 -0.00001 0.00000 -0.00003 -0.00003 2.05118 R15 2.03961 -0.00001 0.00000 -0.00004 -0.00004 2.03957 R16 2.03958 0.00000 0.00000 -0.00003 -0.00003 2.03955 R17 2.04248 0.00000 0.00000 -0.00001 -0.00001 2.04247 R18 2.04314 -0.00001 0.00000 -0.00001 -0.00001 2.04313 R19 2.70169 0.00000 0.00000 -0.00001 -0.00001 2.70168 R20 2.78079 0.00005 0.00000 0.00016 0.00016 2.78095 A1 2.09081 0.00003 0.00000 0.00028 0.00028 2.09109 A2 2.10147 -0.00002 0.00000 -0.00006 -0.00006 2.10141 A3 2.08295 -0.00001 0.00000 -0.00018 -0.00018 2.08276 A4 2.09856 -0.00004 0.00000 0.00015 0.00014 2.09871 A5 2.09234 0.00002 0.00000 0.00031 0.00031 2.09265 A6 1.62485 0.00004 0.00000 0.00001 0.00001 1.62486 A7 2.03324 0.00000 0.00000 -0.00025 -0.00025 2.03299 A8 1.58771 0.00003 0.00000 -0.00023 -0.00023 1.58748 A9 1.82192 -0.00002 0.00000 -0.00035 -0.00035 1.82157 A10 2.01067 0.00000 0.00000 0.00012 0.00012 2.01079 A11 2.11963 0.00004 0.00000 0.00026 0.00026 2.11989 A12 2.15287 -0.00004 0.00000 -0.00038 -0.00038 2.15249 A13 2.01253 -0.00001 0.00000 -0.00015 -0.00015 2.01238 A14 2.16502 -0.00004 0.00000 -0.00008 -0.00008 2.16494 A15 2.10553 0.00005 0.00000 0.00020 0.00020 2.10573 A16 2.08869 -0.00004 0.00000 -0.00091 -0.00091 2.08778 A17 2.04554 0.00001 0.00000 -0.00001 -0.00001 2.04553 A18 1.58652 0.00000 0.00000 -0.00008 -0.00007 1.58644 A19 2.11519 0.00001 0.00000 0.00031 0.00031 2.11550 A20 1.69917 0.00002 0.00000 0.00080 0.00080 1.69997 A21 1.66656 0.00003 0.00000 0.00142 0.00142 1.66798 A22 2.06055 0.00002 0.00000 -0.00007 -0.00007 2.06048 A23 2.09731 -0.00001 0.00000 -0.00005 -0.00005 2.09726 A24 2.11440 -0.00001 0.00000 0.00013 0.00013 2.11453 A25 2.15858 -0.00001 0.00000 -0.00004 -0.00004 2.15855 A26 2.15388 0.00000 0.00000 0.00003 0.00003 2.15391 A27 1.97065 0.00000 0.00000 0.00001 0.00001 1.97066 A28 2.15453 0.00000 0.00000 0.00002 0.00002 2.15455 A29 2.15583 -0.00001 0.00000 -0.00006 -0.00006 2.15577 A30 1.97282 0.00001 0.00000 0.00004 0.00004 1.97286 A31 1.80433 0.00002 0.00000 -0.00038 -0.00039 1.80395 A32 1.68609 -0.00011 0.00000 -0.00236 -0.00236 1.68373 A33 2.24590 -0.00002 0.00000 -0.00119 -0.00119 2.24471 A34 2.07905 0.00009 0.00000 0.00190 0.00190 2.08095 D1 -0.46939 -0.00004 0.00000 0.00122 0.00122 -0.46817 D2 3.04710 0.00002 0.00000 0.00064 0.00064 3.04774 D3 1.15257 0.00002 0.00000 0.00097 0.00097 1.15354 D4 2.80834 -0.00004 0.00000 0.00094 0.00095 2.80928 D5 0.04165 0.00001 0.00000 0.00036 0.00036 0.04201 D6 -1.85288 0.00002 0.00000 0.00069 0.00069 -1.85219 D7 -0.00377 -0.00001 0.00000 -0.00026 -0.00026 -0.00403 D8 -2.98892 0.00000 0.00000 -0.00030 -0.00030 -2.98922 D9 3.00313 -0.00001 0.00000 0.00002 0.00002 3.00315 D10 0.01799 0.00000 0.00000 -0.00002 -0.00002 0.01797 D11 0.41475 0.00003 0.00000 -0.00379 -0.00379 0.41097 D12 -2.72332 0.00005 0.00000 -0.00263 -0.00263 -2.72596 D13 -3.08950 -0.00002 0.00000 -0.00311 -0.00311 -3.09261 D14 0.05561 0.00000 0.00000 -0.00196 -0.00196 0.05365 D15 -1.22852 -0.00003 0.00000 -0.00367 -0.00367 -1.23219 D16 1.91659 -0.00001 0.00000 -0.00252 -0.00252 1.91407 D17 1.23669 -0.00002 0.00000 -0.00476 -0.00475 1.23194 D18 -1.07406 0.00005 0.00000 -0.00230 -0.00230 -1.07637 D19 -2.94593 -0.00005 0.00000 -0.00463 -0.00463 -2.95055 D20 1.02650 0.00002 0.00000 -0.00217 -0.00217 1.02433 D21 -0.89151 -0.00004 0.00000 -0.00501 -0.00501 -0.89652 D22 3.08091 0.00002 0.00000 -0.00255 -0.00255 3.07836 D23 0.06944 0.00000 0.00000 0.00507 0.00507 0.07452 D24 -3.05663 0.00002 0.00000 0.00762 0.00762 -3.04901 D25 -3.07574 -0.00003 0.00000 0.00390 0.00390 -3.07184 D26 0.08137 -0.00001 0.00000 0.00645 0.00645 0.08782 D27 3.13614 -0.00001 0.00000 -0.00019 -0.00019 3.13595 D28 0.00814 -0.00001 0.00000 -0.00048 -0.00048 0.00766 D29 -0.00164 0.00001 0.00000 0.00105 0.00105 -0.00059 D30 -3.12965 0.00001 0.00000 0.00077 0.00077 -3.12888 D31 -0.53085 -0.00004 0.00000 -0.00429 -0.00429 -0.53514 D32 2.88357 0.00002 0.00000 -0.00194 -0.00195 2.88162 D33 1.19691 -0.00002 0.00000 -0.00350 -0.00350 1.19341 D34 2.59579 -0.00006 0.00000 -0.00675 -0.00675 2.58904 D35 -0.27297 0.00000 0.00000 -0.00440 -0.00440 -0.27737 D36 -1.95963 -0.00004 0.00000 -0.00596 -0.00596 -1.96559 D37 -3.13245 -0.00001 0.00000 -0.00086 -0.00086 -3.13330 D38 0.01242 -0.00001 0.00000 -0.00100 -0.00100 0.01141 D39 0.02545 0.00001 0.00000 0.00183 0.00183 0.02728 D40 -3.11287 0.00001 0.00000 0.00168 0.00168 -3.11119 D41 0.50980 0.00005 0.00000 0.00174 0.00174 0.51154 D42 -2.78985 0.00004 0.00000 0.00177 0.00177 -2.78808 D43 -2.91575 -0.00001 0.00000 -0.00076 -0.00076 -2.91651 D44 0.06779 -0.00002 0.00000 -0.00074 -0.00074 0.06705 D45 -1.15292 0.00004 0.00000 0.00153 0.00153 -1.15139 D46 1.83062 0.00003 0.00000 0.00155 0.00155 1.83217 D47 -1.19406 0.00001 0.00000 -0.00304 -0.00304 -1.19710 D48 0.90178 -0.00003 0.00000 -0.00390 -0.00390 0.89788 D49 3.03945 -0.00001 0.00000 -0.00311 -0.00311 3.03634 D50 0.11078 0.00000 0.00000 0.00358 0.00358 0.11436 D51 -1.86189 0.00009 0.00000 0.00682 0.00682 -1.85507 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.015197 0.001800 NO RMS Displacement 0.003771 0.001200 NO Predicted change in Energy=-1.728255D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.560585 -0.533583 1.691539 2 6 0 -0.251264 0.718699 1.179109 3 6 0 1.001111 0.924685 0.422189 4 6 0 1.574026 -0.299300 -0.200268 5 6 0 0.752100 -1.531642 -0.054106 6 6 0 -0.049299 -1.692970 1.068295 7 1 0 2.482474 2.326838 -0.217626 8 1 0 -1.295400 -0.636742 2.492686 9 1 0 -0.715172 1.610619 1.604697 10 6 0 1.566810 2.136780 0.321186 11 6 0 2.752378 -0.335715 -0.836995 12 1 0 1.003179 -2.377920 -0.696200 13 1 0 -0.397626 -2.674758 1.373152 14 1 0 3.156119 -1.228962 -1.292295 15 1 0 1.158476 3.023407 0.781623 16 1 0 3.398799 0.524037 -0.946155 17 16 0 -1.416246 0.344913 -0.775067 18 8 0 -2.782325 0.362777 -0.353809 19 8 0 -0.610998 -0.798964 -1.231983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387975 0.000000 3 C 2.485294 1.477768 0.000000 4 C 2.861885 2.504133 1.487893 0.000000 5 C 2.401362 2.755285 2.514440 1.488487 0.000000 6 C 1.412100 2.422647 2.893602 2.487318 1.388543 7 H 4.592072 3.465588 2.137717 2.778882 4.231880 8 H 1.091985 2.157064 3.463953 3.949617 3.388105 9 H 2.151520 1.091722 2.194186 3.485127 3.844258 10 C 3.678928 2.460157 1.341414 2.491275 3.776495 11 C 4.172333 3.768067 2.498218 1.339874 2.458510 12 H 3.398270 3.831378 3.486832 2.211894 1.091564 13 H 2.170843 3.402150 3.977032 3.464948 2.160012 14 H 4.816712 4.638047 3.495957 2.135373 2.721036 15 H 4.054046 2.730757 2.135085 3.489581 4.648877 16 H 4.873675 4.228191 2.789587 2.136359 3.467937 17 S 2.754643 2.305581 2.759198 3.112415 2.956851 18 O 3.150086 2.980401 3.902858 4.409049 4.021294 19 O 2.935975 2.871598 2.882039 2.467475 1.944801 6 7 8 9 10 6 C 0.000000 7 H 4.921618 0.000000 8 H 2.167320 5.513703 0.000000 9 H 3.412449 3.749502 2.485120 0.000000 10 C 4.223383 1.079296 4.538731 2.670521 0.000000 11 C 3.649886 2.746936 5.249943 4.666260 2.976607 12 H 2.165712 4.955007 4.299321 4.914804 4.662110 13 H 1.085439 5.986779 2.492562 4.303360 5.302503 14 H 4.007792 3.775239 5.873060 5.607377 4.056778 15 H 4.876998 1.799077 4.727148 2.486760 1.079281 16 H 4.567550 2.149535 5.933679 4.961075 2.750142 17 S 3.069120 4.408944 3.414156 2.785102 3.648449 18 O 3.703770 5.620870 3.363409 3.109015 4.745279 19 O 2.531014 4.513217 3.790499 3.723398 3.971621 11 12 13 14 15 11 C 0.000000 12 H 2.692605 0.000000 13 H 4.503155 2.516463 0.000000 14 H 1.080831 2.512088 4.671621 0.000000 15 H 4.055139 5.602001 5.936366 5.135597 0.000000 16 H 1.081179 3.771317 5.479446 1.803250 3.775065 17 S 4.224277 3.643303 3.843286 4.863243 4.028251 18 O 5.599491 4.686010 4.230343 6.219285 4.888565 19 O 3.418028 2.320718 3.217275 3.792059 4.668637 16 17 18 19 16 H 0.000000 17 S 4.821412 0.000000 18 O 6.211535 1.429667 0.000000 19 O 4.232081 1.471615 2.614477 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 -0.571534 -0.380091 1.728966 2 6 0 -0.205295 0.819016 1.133580 3 6 0 1.051042 0.913464 0.361249 4 6 0 1.560642 -0.375401 -0.180010 5 6 0 0.681194 -1.554072 0.049983 6 6 0 -0.120383 -1.601642 1.182794 7 1 0 2.594406 2.196707 -0.374380 8 1 0 -1.305707 -0.394205 2.537187 9 1 0 -0.623177 1.758607 1.500186 10 6 0 1.673857 2.087364 0.178354 11 6 0 2.732082 -0.510984 -0.816099 12 1 0 0.887413 -2.452212 -0.535108 13 1 0 -0.513783 -2.543035 1.553190 14 1 0 3.089627 -1.450952 -1.212101 15 1 0 1.311436 3.021297 0.579935 16 1 0 3.418505 0.307311 -0.983927 17 16 0 -1.398482 0.373430 -0.788259 18 8 0 -2.759596 0.485342 -0.365420 19 8 0 -0.651984 -0.835883 -1.170298 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5588412 0.9421697 0.8588523 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 347.7536912304 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 3\exercise3_ts_endo_berrypm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001435 -0.000282 -0.000479 Ang= -0.18 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) = 0.644075352392E-02 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 1.0002 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 -0.000012494 0.000100533 0.000015150 2 6 -0.000025539 -0.000013839 0.000079164 3 6 0.000016898 0.000044957 -0.000003741 4 6 -0.000023380 -0.000033151 -0.000025126 5 6 0.000019714 -0.000068086 0.000187994 6 6 0.000090951 -0.000013555 -0.000179686 7 1 0.000001335 -0.000001871 -0.000000239 8 1 0.000004919 0.000001542 -0.000004258 9 1 -0.000010313 -0.000002403 -0.000004441 10 6 0.000002661 -0.000001957 0.000010217 11 6 0.000007308 0.000004728 -0.000006677 12 1 -0.000059772 0.000033924 -0.000024249 13 1 -0.000001323 0.000001697 -0.000004501 14 1 -0.000001156 0.000000250 -0.000000341 15 1 -0.000000697 0.000001810 0.000000156 16 1 -0.000001227 -0.000002215 0.000001416 17 16 0.000133296 -0.000213124 -0.000053082 18 8 -0.000004248 0.000007007 -0.000010249 19 8 -0.000136935 0.000153753 0.000022494 ------------------------------------------------------------------- Cartesian Forces: Max 0.000213124 RMS 0.000061865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000199687 RMS 0.000029553 Search for a saddle point. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03113 0.00208 0.00492 0.00982 0.01235 Eigenvalues --- 0.01490 0.01643 0.01789 0.01884 0.01942 Eigenvalues --- 0.02302 0.02393 0.02557 0.03160 0.04316 Eigenvalues --- 0.04391 0.04451 0.04837 0.05711 0.06116 Eigenvalues --- 0.07065 0.07526 0.08524 0.08586 0.09799 Eigenvalues --- 0.10388 0.10670 0.10700 0.10814 0.12809 Eigenvalues --- 0.14685 0.15087 0.17146 0.25852 0.26047 Eigenvalues --- 0.26730 0.26843 0.26936 0.27587 0.27934 Eigenvalues --- 0.28048 0.33434 0.35116 0.36726 0.39095 Eigenvalues --- 0.44739 0.50479 0.54520 0.61167 0.75539 Eigenvalues --- 0.76439 Eigenvectors required to have negative eigenvalues: R13 R6 D41 D11 D1 1 -0.72161 -0.39754 0.17298 0.17052 -0.16694 D31 D12 D42 D4 D34 1 -0.15527 0.15350 0.15215 -0.14833 -0.12558 RFO step: Lambda0=2.057350362D-07 Lambda=-4.66899035D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00060388 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62289 -0.00007 0.00000 0.00009 0.00009 2.62299 R2 2.66848 0.00007 0.00000 -0.00004 -0.00004 2.66845 R3 2.06355 -0.00001 0.00000 -0.00004 -0.00004 2.06351 R4 2.79258 0.00002 0.00000 0.00011 0.00011 2.79269 R5 2.06305 0.00000 0.00000 -0.00002 -0.00002 2.06303 R6 4.35692 0.00002 0.00000 -0.00075 -0.00075 4.35617 R7 2.81171 0.00003 0.00000 0.00014 0.00014 2.81185 R8 2.53490 0.00000 0.00000 -0.00003 -0.00003 2.53487 R9 2.81283 0.00000 0.00000 0.00009 0.00009 2.81292 R10 2.53200 0.00001 0.00000 -0.00001 -0.00001 2.53198 R11 2.62397 -0.00015 0.00000 -0.00003 -0.00003 2.62394 R12 2.06276 -0.00003 0.00000 -0.00005 -0.00005 2.06270 R13 3.67514 0.00002 0.00000 -0.00199 -0.00199 3.67315 R14 2.05118 0.00000 0.00000 0.00000 0.00000 2.05119 R15 2.03957 0.00000 0.00000 0.00001 0.00001 2.03958 R16 2.03955 0.00000 0.00000 0.00001 0.00001 2.03955 R17 2.04247 0.00000 0.00000 0.00000 0.00000 2.04248 R18 2.04313 0.00000 0.00000 -0.00001 -0.00001 2.04312 R19 2.70168 0.00000 0.00000 0.00002 0.00002 2.70170 R20 2.78095 -0.00020 0.00000 -0.00022 -0.00022 2.78073 A1 2.09109 -0.00001 0.00000 -0.00006 -0.00006 2.09103 A2 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A3 2.08276 0.00000 0.00000 0.00004 0.00004 2.08280 A4 2.09871 0.00000 0.00000 -0.00024 -0.00024 2.09847 A5 2.09265 0.00000 0.00000 0.00004 0.00004 2.09269 A6 1.62486 -0.00004 0.00000 -0.00013 -0.00013 1.62474 A7 2.03299 0.00000 0.00000 0.00009 0.00009 2.03309 A8 1.58748 -0.00001 0.00000 0.00023 0.00023 1.58771 A9 1.82157 0.00003 0.00000 0.00017 0.00017 1.82174 A10 2.01079 -0.00002 0.00000 -0.00005 -0.00005 2.01074 A11 2.11989 0.00001 0.00000 0.00002 0.00002 2.11992 A12 2.15249 0.00001 0.00000 0.00003 0.00003 2.15252 A13 2.01238 0.00000 0.00000 -0.00002 -0.00002 2.01235 A14 2.16494 0.00000 0.00000 -0.00002 -0.00002 2.16492 A15 2.10573 0.00000 0.00000 0.00004 0.00004 2.10577 A16 2.08778 0.00001 0.00000 -0.00014 -0.00014 2.08764 A17 2.04553 0.00000 0.00000 0.00017 0.00017 2.04570 A18 1.58644 0.00001 0.00000 0.00046 0.00046 1.58690 A19 2.11550 0.00000 0.00000 0.00009 0.00009 2.11559 A20 1.69997 -0.00001 0.00000 0.00023 0.00023 1.70021 A21 1.66798 -0.00002 0.00000 -0.00110 -0.00110 1.66688 A22 2.06048 0.00002 0.00000 0.00006 0.00006 2.06053 A23 2.09726 -0.00001 0.00000 -0.00002 -0.00002 2.09724 A24 2.11453 -0.00001 0.00000 -0.00004 -0.00004 2.11449 A25 2.15855 0.00000 0.00000 -0.00002 -0.00002 2.15853 A26 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A27 1.97066 0.00000 0.00000 0.00001 0.00001 1.97068 A28 2.15455 0.00000 0.00000 -0.00002 -0.00002 2.15454 A29 2.15577 0.00000 0.00000 0.00001 0.00001 2.15578 A30 1.97286 0.00000 0.00000 0.00001 0.00001 1.97287 A31 1.80395 0.00000 0.00000 0.00007 0.00007 1.80402 A32 1.68373 0.00004 0.00000 0.00051 0.00051 1.68424 A33 2.24471 -0.00001 0.00000 0.00019 0.00019 2.24490 A34 2.08095 0.00000 0.00000 -0.00029 -0.00029 2.08066 D1 -0.46817 0.00000 0.00000 -0.00079 -0.00079 -0.46896 D2 3.04774 -0.00002 0.00000 -0.00048 -0.00048 3.04726 D3 1.15354 -0.00003 0.00000 -0.00062 -0.00062 1.15293 D4 2.80928 0.00001 0.00000 -0.00065 -0.00065 2.80864 D5 0.04201 -0.00001 0.00000 -0.00034 -0.00034 0.04167 D6 -1.85219 -0.00002 0.00000 -0.00048 -0.00048 -1.85266 D7 -0.00403 0.00000 0.00000 0.00011 0.00011 -0.00392 D8 -2.98922 0.00001 0.00000 0.00013 0.00013 -2.98909 D9 3.00315 -0.00001 0.00000 -0.00003 -0.00003 3.00313 D10 0.01797 0.00000 0.00000 -0.00001 -0.00001 0.01796 D11 0.41097 0.00000 0.00000 0.00096 0.00096 0.41193 D12 -2.72596 -0.00001 0.00000 0.00109 0.00109 -2.72487 D13 -3.09261 0.00001 0.00000 0.00066 0.00066 -3.09195 D14 0.05365 0.00001 0.00000 0.00079 0.00079 0.05444 D15 -1.23219 0.00004 0.00000 0.00099 0.00099 -1.23120 D16 1.91407 0.00004 0.00000 0.00111 0.00111 1.91519 D17 1.23194 0.00001 0.00000 0.00066 0.00066 1.23260 D18 -1.07637 0.00000 0.00000 0.00021 0.00021 -1.07615 D19 -2.95055 0.00001 0.00000 0.00043 0.00043 -2.95012 D20 1.02433 0.00000 0.00000 -0.00001 -0.00002 1.02431 D21 -0.89652 0.00001 0.00000 0.00063 0.00063 -0.89589 D22 3.07836 0.00000 0.00000 0.00018 0.00018 3.07854 D23 0.07452 0.00000 0.00000 -0.00051 -0.00051 0.07400 D24 -3.04901 -0.00001 0.00000 -0.00053 -0.00053 -3.04954 D25 -3.07184 0.00000 0.00000 -0.00064 -0.00064 -3.07248 D26 0.08782 0.00000 0.00000 -0.00066 -0.00066 0.08716 D27 3.13595 0.00000 0.00000 -0.00010 -0.00010 3.13585 D28 0.00766 0.00000 0.00000 -0.00010 -0.00010 0.00755 D29 -0.00059 0.00000 0.00000 0.00004 0.00004 -0.00055 D30 -3.12888 0.00000 0.00000 0.00003 0.00003 -3.12885 D31 -0.53514 0.00001 0.00000 -0.00009 -0.00009 -0.53523 D32 2.88162 -0.00003 0.00000 -0.00057 -0.00057 2.88106 D33 1.19341 0.00000 0.00000 0.00043 0.00043 1.19383 D34 2.58904 0.00001 0.00000 -0.00007 -0.00007 2.58897 D35 -0.27737 -0.00002 0.00000 -0.00055 -0.00055 -0.27792 D36 -1.96559 0.00000 0.00000 0.00045 0.00045 -1.96514 D37 -3.13330 0.00000 0.00000 -0.00003 -0.00003 -3.13334 D38 0.01141 0.00000 0.00000 -0.00003 -0.00003 0.01138 D39 0.02728 0.00000 0.00000 -0.00005 -0.00005 0.02722 D40 -3.11119 0.00000 0.00000 -0.00005 -0.00005 -3.11124 D41 0.51154 -0.00001 0.00000 0.00034 0.00034 0.51188 D42 -2.78808 -0.00001 0.00000 0.00032 0.00032 -2.78776 D43 -2.91651 0.00003 0.00000 0.00084 0.00084 -2.91567 D44 0.06705 0.00002 0.00000 0.00083 0.00083 0.06788 D45 -1.15139 -0.00001 0.00000 -0.00031 -0.00031 -1.15170 D46 1.83217 -0.00001 0.00000 -0.00032 -0.00032 1.83185 D47 -1.19710 -0.00001 0.00000 0.00023 0.00023 -1.19687 D48 0.89788 0.00000 0.00000 0.00018 0.00018 0.89806 D49 3.03634 -0.00001 0.00000 0.00008 0.00008 3.03642 D50 0.11436 0.00001 0.00000 -0.00017 -0.00017 0.11420 D51 -1.85507 -0.00002 0.00000 -0.00082 -0.00082 -1.85588 Item Value Threshold Converged? Maximum Force 0.000200 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.002149 0.001800 NO RMS Displacement 0.000604 0.001200 YES Predicted change in Energy=-1.305814D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.560524 -0.533288 1.691614 2 6 0 -0.251573 0.718968 1.178762 3 6 0 1.001113 0.924881 0.422222 4 6 0 1.573882 -0.299163 -0.200433 5 6 0 0.751848 -1.531482 -0.054206 6 6 0 -0.049239 -1.692679 1.068420 7 1 0 2.483142 2.326753 -0.216602 8 1 0 -1.295124 -0.636391 2.492938 9 1 0 -0.715797 1.610889 1.603972 10 6 0 1.567226 2.136816 0.321832 11 6 0 2.752122 -0.335583 -0.837352 12 1 0 1.002264 -2.377636 -0.696675 13 1 0 -0.397372 -2.674463 1.373518 14 1 0 3.155752 -1.228833 -1.292747 15 1 0 1.159011 3.023420 0.782430 16 1 0 3.398548 0.524149 -0.946589 17 16 0 -1.415879 0.343796 -0.775085 18 8 0 -2.782107 0.362145 -0.354298 19 8 0 -0.610733 -0.800101 -1.231752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388024 0.000000 3 C 2.485221 1.477829 0.000000 4 C 2.861878 2.504207 1.487967 0.000000 5 C 2.401374 2.755284 2.514525 1.488534 0.000000 6 C 1.412081 2.422633 2.893515 2.487246 1.388528 7 H 4.591843 3.465643 2.137697 2.778929 4.231989 8 H 1.091965 2.157094 3.463833 3.949578 3.388100 9 H 2.151577 1.091710 2.194293 3.485227 3.844220 10 C 3.678733 2.460214 1.341398 2.491345 3.776594 11 C 4.172335 3.768153 2.498265 1.339867 2.458575 12 H 3.398212 3.831230 3.486911 2.212024 1.091536 13 H 2.170814 3.402140 3.976933 3.464854 2.159978 14 H 4.816732 4.638119 3.496008 2.135357 2.721091 15 H 4.053836 2.730811 2.135076 3.489656 4.648965 16 H 4.873658 4.228292 2.789609 2.136352 3.467995 17 S 2.754180 2.305185 2.759177 3.111638 2.955567 18 O 3.150077 2.980134 3.902872 4.408587 4.020537 19 O 2.935946 2.871784 2.882576 2.467205 1.943749 6 7 8 9 10 6 C 0.000000 7 H 4.921388 0.000000 8 H 2.167308 5.513358 0.000000 9 H 3.412430 3.749688 2.485186 0.000000 10 C 4.223195 1.079300 4.538439 2.670707 0.000000 11 C 3.649835 2.746946 5.249907 4.666399 2.976650 12 H 2.165729 4.955274 4.299250 4.914574 4.662276 13 H 1.085441 5.986484 2.492548 4.303341 5.302272 14 H 4.007771 3.775273 5.873048 5.607486 4.056831 15 H 4.876807 1.799092 4.726821 2.486982 1.079285 16 H 4.567474 2.149472 5.933612 4.961270 2.750150 17 S 3.068134 4.409805 3.413988 2.784879 3.649255 18 O 3.703376 5.621520 3.363769 3.108668 4.745873 19 O 2.530368 4.514400 3.790581 3.723606 3.972734 11 12 13 14 15 11 C 0.000000 12 H 2.692911 0.000000 13 H 4.503067 2.516502 0.000000 14 H 1.080832 2.512481 4.671563 0.000000 15 H 4.055194 5.602118 5.936125 5.135659 0.000000 16 H 1.081175 3.771603 5.479327 1.803254 3.775101 17 S 4.223466 3.641394 3.842361 4.862196 4.029429 18 O 5.598916 4.684558 4.230047 6.218527 4.889474 19 O 3.417619 2.318767 3.216549 3.791299 4.669930 16 17 18 19 16 H 0.000000 17 S 4.820856 0.000000 18 O 6.211083 1.429677 0.000000 19 O 4.231938 1.471498 2.614499 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 -0.571717 -0.377032 1.729519 2 6 0 -0.205165 0.821074 1.132197 3 6 0 1.051526 0.913756 0.360112 4 6 0 1.560218 -0.376151 -0.179721 5 6 0 0.679983 -1.553988 0.051836 6 6 0 -0.121284 -1.599533 1.184932 7 1 0 2.596279 2.194927 -0.376151 8 1 0 -1.305667 -0.389644 2.537940 9 1 0 -0.622813 1.761360 1.497248 10 6 0 1.675428 2.086925 0.176350 11 6 0 2.731455 -0.513229 -0.815847 12 1 0 0.885014 -2.452853 -0.532505 13 1 0 -0.515029 -2.540219 1.556761 14 1 0 3.088338 -1.453907 -1.210761 15 1 0 1.313674 3.021556 0.576919 16 1 0 3.418355 0.304431 -0.984791 17 16 0 -1.398030 0.372365 -0.788639 18 8 0 -2.759201 0.486058 -0.366424 19 8 0 -0.652341 -0.837860 -1.168914 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5589181 0.9422736 0.8589691 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 347.7631498040 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 3\exercise3_ts_endo_berrypm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000702 0.000010 0.000230 Ang= 0.08 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) = 0.644062775217E-02 A.U. after 13 cycles NFock= 12 Conv=0.25D-08 -V/T= 1.0002 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 0.000004928 0.000014604 -0.000000178 2 6 0.000000647 -0.000015032 0.000001583 3 6 0.000000935 0.000002049 -0.000001019 4 6 -0.000011610 -0.000002293 0.000001607 5 6 0.000002940 -0.000005735 0.000019856 6 6 0.000011779 -0.000002678 -0.000013743 7 1 -0.000000032 0.000000004 0.000000189 8 1 -0.000000739 0.000000156 0.000000007 9 1 -0.000001615 -0.000000425 -0.000001430 10 6 0.000002846 -0.000001391 0.000004160 11 6 -0.000001385 0.000000315 -0.000002956 12 1 -0.000001927 0.000000831 -0.000001482 13 1 0.000000345 0.000000381 -0.000000310 14 1 -0.000000019 -0.000000115 -0.000000167 15 1 -0.000000034 0.000000026 -0.000000147 16 1 0.000000126 0.000000095 0.000000311 17 16 -0.000002972 -0.000004837 -0.000017887 18 8 0.000001605 -0.000001079 0.000000660 19 8 -0.000005818 0.000015125 0.000010946 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019856 RMS 0.000006178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016999 RMS 0.000003301 Search for a saddle point. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02980 0.00177 0.00465 0.00982 0.01151 Eigenvalues --- 0.01515 0.01638 0.01789 0.01884 0.01942 Eigenvalues --- 0.02276 0.02393 0.02569 0.03169 0.04325 Eigenvalues --- 0.04393 0.04455 0.04935 0.05738 0.06121 Eigenvalues --- 0.07077 0.07525 0.08524 0.08586 0.09803 Eigenvalues --- 0.10386 0.10670 0.10700 0.10814 0.12814 Eigenvalues --- 0.14684 0.15089 0.17141 0.25852 0.26047 Eigenvalues --- 0.26730 0.26843 0.26936 0.27587 0.27934 Eigenvalues --- 0.28047 0.33421 0.35093 0.36643 0.39088 Eigenvalues --- 0.44738 0.50479 0.54513 0.61058 0.75539 Eigenvalues --- 0.76436 Eigenvectors required to have negative eigenvalues: R13 R6 D41 D11 D1 1 -0.73480 -0.37916 0.17470 0.16641 -0.16195 D31 D42 D4 D12 D34 1 -0.15671 0.15193 -0.14541 0.14368 -0.12304 RFO step: Lambda0=2.053675494D-09 Lambda=-3.46926260D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00072061 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62299 -0.00001 0.00000 -0.00001 -0.00001 2.62298 R2 2.66845 0.00000 0.00000 0.00000 0.00000 2.66844 R3 2.06351 0.00000 0.00000 0.00000 0.00000 2.06352 R4 2.79269 0.00000 0.00000 0.00000 0.00000 2.79269 R5 2.06303 0.00000 0.00000 0.00000 0.00000 2.06304 R6 4.35617 0.00001 0.00000 -0.00030 -0.00030 4.35587 R7 2.81185 0.00000 0.00000 -0.00001 -0.00001 2.81184 R8 2.53487 0.00000 0.00000 -0.00001 -0.00001 2.53487 R9 2.81292 -0.00001 0.00000 -0.00003 -0.00003 2.81289 R10 2.53198 0.00000 0.00000 0.00001 0.00001 2.53199 R11 2.62394 -0.00002 0.00000 -0.00002 -0.00002 2.62392 R12 2.06270 0.00000 0.00000 0.00001 0.00001 2.06271 R13 3.67315 0.00000 0.00000 0.00017 0.00017 3.67332 R14 2.05119 0.00000 0.00000 0.00000 0.00000 2.05119 R15 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R16 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R17 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R18 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R19 2.70170 0.00000 0.00000 0.00000 0.00000 2.70170 R20 2.78073 -0.00001 0.00000 0.00000 0.00000 2.78072 A1 2.09103 0.00000 0.00000 -0.00001 -0.00001 2.09102 A2 2.10141 0.00000 0.00000 0.00001 0.00001 2.10142 A3 2.08280 0.00000 0.00000 0.00000 0.00000 2.08280 A4 2.09847 0.00000 0.00000 -0.00009 -0.00009 2.09839 A5 2.09269 0.00000 0.00000 -0.00001 -0.00001 2.09268 A6 1.62474 0.00000 0.00000 0.00018 0.00018 1.62492 A7 2.03309 0.00000 0.00000 0.00003 0.00003 2.03311 A8 1.58771 0.00000 0.00000 0.00022 0.00022 1.58792 A9 1.82174 0.00000 0.00000 -0.00021 -0.00021 1.82153 A10 2.01074 0.00000 0.00000 -0.00002 -0.00002 2.01072 A11 2.11992 0.00000 0.00000 -0.00001 -0.00001 2.11991 A12 2.15252 0.00000 0.00000 0.00003 0.00003 2.15254 A13 2.01235 0.00000 0.00000 0.00005 0.00004 2.01240 A14 2.16492 0.00000 0.00000 -0.00002 -0.00002 2.16489 A15 2.10577 0.00000 0.00000 -0.00002 -0.00002 2.10576 A16 2.08764 0.00000 0.00000 0.00010 0.00010 2.08774 A17 2.04570 0.00000 0.00000 -0.00002 -0.00002 2.04567 A18 1.58690 0.00000 0.00000 -0.00027 -0.00027 1.58664 A19 2.11559 0.00000 0.00000 -0.00002 -0.00002 2.11557 A20 1.70021 0.00000 0.00000 -0.00004 -0.00004 1.70016 A21 1.66688 0.00000 0.00000 0.00011 0.00011 1.66698 A22 2.06053 0.00000 0.00000 -0.00001 -0.00001 2.06052 A23 2.09724 0.00000 0.00000 0.00000 0.00000 2.09724 A24 2.11449 0.00000 0.00000 0.00000 0.00000 2.11449 A25 2.15853 0.00000 0.00000 0.00001 0.00001 2.15854 A26 2.15391 0.00000 0.00000 -0.00001 -0.00001 2.15391 A27 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A28 2.15454 0.00000 0.00000 0.00000 0.00000 2.15453 A29 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A30 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A31 1.80402 0.00000 0.00000 -0.00004 -0.00004 1.80397 A32 1.68424 -0.00001 0.00000 -0.00009 -0.00009 1.68415 A33 2.24490 0.00000 0.00000 0.00001 0.00001 2.24491 A34 2.08066 0.00001 0.00000 0.00014 0.00014 2.08080 D1 -0.46896 0.00000 0.00000 -0.00020 -0.00020 -0.46916 D2 3.04726 0.00000 0.00000 0.00001 0.00001 3.04727 D3 1.15293 0.00000 0.00000 0.00015 0.00015 1.15307 D4 2.80864 0.00000 0.00000 -0.00020 -0.00020 2.80843 D5 0.04167 0.00000 0.00000 0.00001 0.00001 0.04168 D6 -1.85266 0.00000 0.00000 0.00015 0.00015 -1.85252 D7 -0.00392 0.00000 0.00000 -0.00018 -0.00018 -0.00410 D8 -2.98909 0.00000 0.00000 -0.00015 -0.00015 -2.98924 D9 3.00313 0.00000 0.00000 -0.00018 -0.00018 3.00295 D10 0.01796 0.00000 0.00000 -0.00015 -0.00015 0.01781 D11 0.41193 0.00000 0.00000 0.00086 0.00086 0.41279 D12 -2.72487 0.00000 0.00000 0.00102 0.00102 -2.72385 D13 -3.09195 0.00000 0.00000 0.00065 0.00065 -3.09130 D14 0.05444 0.00000 0.00000 0.00081 0.00081 0.05525 D15 -1.23120 0.00000 0.00000 0.00053 0.00053 -1.23067 D16 1.91519 0.00000 0.00000 0.00069 0.00069 1.91588 D17 1.23260 0.00000 0.00000 0.00023 0.00023 1.23283 D18 -1.07615 0.00000 0.00000 0.00027 0.00027 -1.07588 D19 -2.95012 0.00000 0.00000 0.00017 0.00017 -2.94996 D20 1.02431 0.00000 0.00000 0.00021 0.00021 1.02452 D21 -0.89589 0.00000 0.00000 0.00022 0.00022 -0.89567 D22 3.07854 0.00000 0.00000 0.00027 0.00027 3.07881 D23 0.07400 0.00000 0.00000 -0.00109 -0.00109 0.07291 D24 -3.04954 0.00000 0.00000 -0.00126 -0.00126 -3.05080 D25 -3.07248 0.00000 0.00000 -0.00125 -0.00125 -3.07374 D26 0.08716 0.00000 0.00000 -0.00142 -0.00142 0.08574 D27 3.13585 0.00000 0.00000 -0.00015 -0.00015 3.13570 D28 0.00755 0.00000 0.00000 -0.00015 -0.00015 0.00740 D29 -0.00055 0.00000 0.00000 0.00002 0.00002 -0.00053 D30 -3.12885 0.00000 0.00000 0.00002 0.00002 -3.12883 D31 -0.53523 0.00000 0.00000 0.00076 0.00076 -0.53448 D32 2.88106 0.00000 0.00000 0.00054 0.00054 2.88160 D33 1.19383 0.00000 0.00000 0.00056 0.00056 1.19440 D34 2.58897 0.00000 0.00000 0.00092 0.00092 2.58989 D35 -0.27792 0.00000 0.00000 0.00070 0.00070 -0.27722 D36 -1.96514 0.00000 0.00000 0.00072 0.00072 -1.96442 D37 -3.13334 0.00000 0.00000 0.00004 0.00004 -3.13330 D38 0.01138 0.00000 0.00000 0.00002 0.00002 0.01140 D39 0.02722 0.00000 0.00000 -0.00014 -0.00014 0.02708 D40 -3.11124 0.00000 0.00000 -0.00016 -0.00016 -3.11140 D41 0.51188 0.00000 0.00000 -0.00009 -0.00009 0.51179 D42 -2.78776 0.00000 0.00000 -0.00012 -0.00012 -2.78788 D43 -2.91567 0.00000 0.00000 0.00014 0.00014 -2.91553 D44 0.06788 0.00000 0.00000 0.00010 0.00010 0.06798 D45 -1.15170 0.00000 0.00000 0.00023 0.00023 -1.15147 D46 1.83185 0.00000 0.00000 0.00020 0.00020 1.83205 D47 -1.19687 0.00000 0.00000 0.00023 0.00023 -1.19664 D48 0.89806 0.00000 0.00000 0.00029 0.00029 0.89835 D49 3.03642 0.00000 0.00000 0.00028 0.00028 3.03670 D50 0.11420 0.00000 0.00000 -0.00035 -0.00035 0.11384 D51 -1.85588 0.00000 0.00000 -0.00021 -0.00021 -1.85610 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002714 0.001800 NO RMS Displacement 0.000721 0.001200 YES Predicted change in Energy=-1.631932D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.560732 -0.533104 1.691550 2 6 0 -0.251872 0.719035 1.178369 3 6 0 1.001134 0.924865 0.422332 4 6 0 1.573781 -0.299140 -0.200496 5 6 0 0.752107 -1.531616 -0.053711 6 6 0 -0.049063 -1.692600 1.068870 7 1 0 2.483908 2.326513 -0.215249 8 1 0 -1.295529 -0.636083 2.492712 9 1 0 -0.716374 1.611008 1.603172 10 6 0 1.567681 2.136655 0.322682 11 6 0 2.751601 -0.335345 -0.838217 12 1 0 1.002714 -2.377943 -0.695884 13 1 0 -0.396991 -2.674358 1.374289 14 1 0 3.155149 -1.228555 -1.293765 15 1 0 1.159531 3.023207 0.783439 16 1 0 3.397726 0.524540 -0.948025 17 16 0 -1.415679 0.343538 -0.775526 18 8 0 -2.781989 0.362199 -0.355013 19 8 0 -0.610546 -0.800618 -1.231558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388021 0.000000 3 C 2.485158 1.477829 0.000000 4 C 2.861943 2.504188 1.487962 0.000000 5 C 2.401355 2.755254 2.514544 1.488520 0.000000 6 C 1.412078 2.422623 2.893449 2.487296 1.388516 7 H 4.591637 3.465638 2.137697 2.778958 4.232067 8 H 1.091967 2.157096 3.463768 3.949663 3.388076 9 H 2.151570 1.091713 2.194312 3.485211 3.844188 10 C 3.678526 2.460207 1.341394 2.491355 3.776644 11 C 4.172574 3.768181 2.498250 1.339873 2.458554 12 H 3.398180 3.831198 3.486969 2.212000 1.091540 13 H 2.170813 3.402140 3.976856 3.464902 2.159970 14 H 4.817004 4.638140 3.495996 2.135363 2.721064 15 H 4.053556 2.730794 2.135070 3.489659 4.649003 16 H 4.873946 4.228350 2.789587 2.136358 3.467979 17 S 2.754251 2.305027 2.759309 3.111360 2.955760 18 O 3.150233 2.979947 3.902932 4.408399 4.020840 19 O 2.935745 2.871539 2.882734 2.466951 1.943837 6 7 8 9 10 6 C 0.000000 7 H 4.921197 0.000000 8 H 2.167309 5.513091 0.000000 9 H 3.412420 3.749721 2.485180 0.000000 10 C 4.223014 1.079300 4.538179 2.670742 0.000000 11 C 3.650047 2.746860 5.250218 4.666425 2.976598 12 H 2.165707 4.955487 4.299202 4.914535 4.662430 13 H 1.085441 5.986228 2.492549 4.303342 5.302042 14 H 4.008037 3.775218 5.873411 5.607500 4.056796 15 H 4.876577 1.799093 4.726450 2.487024 1.079286 16 H 4.567706 2.149216 5.934000 4.961334 2.750032 17 S 3.068435 4.410542 3.414011 2.784549 3.649899 18 O 3.703853 5.622076 3.363877 3.108180 4.746324 19 O 2.530387 4.515249 3.790311 3.723283 3.973399 11 12 13 14 15 11 C 0.000000 12 H 2.692780 0.000000 13 H 4.503309 2.516476 0.000000 14 H 1.080832 2.512275 4.671890 0.000000 15 H 4.055161 5.602268 5.935832 5.135635 0.000000 16 H 1.081175 3.771480 5.479596 1.803254 3.775026 17 S 4.222681 3.641624 3.842801 4.861328 4.030224 18 O 5.598274 4.684928 4.230765 6.217826 4.890053 19 O 3.416903 2.318945 3.216666 3.790442 4.670655 16 17 18 19 16 H 0.000000 17 S 4.819895 0.000000 18 O 6.210226 1.429680 0.000000 19 O 4.231156 1.471495 2.614506 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 -0.571824 -0.376214 1.729691 2 6 0 -0.205272 0.821543 1.131678 3 6 0 1.051666 0.913776 0.359940 4 6 0 1.560005 -0.376317 -0.179765 5 6 0 0.679990 -1.554106 0.052778 6 6 0 -0.121236 -1.599015 1.185914 7 1 0 2.597257 2.194358 -0.375591 8 1 0 -1.305881 -0.388378 2.538025 9 1 0 -0.623030 1.762026 1.496105 10 6 0 1.676141 2.086692 0.176533 11 6 0 2.730742 -0.513550 -0.816791 12 1 0 0.885021 -2.453323 -0.531029 13 1 0 -0.514861 -2.539506 1.558363 14 1 0 3.087372 -1.454352 -1.211639 15 1 0 1.314620 3.021440 0.577043 16 1 0 3.417438 0.304098 -0.986615 17 16 0 -1.397921 0.372113 -0.788933 18 8 0 -2.759100 0.486405 -0.366898 19 8 0 -0.652459 -0.838533 -1.168301 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5587305 0.9422686 0.8590335 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 347.7633413759 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 3\exercise3_ts_endo_berrypm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000172 -0.000015 0.000058 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644061657891E-02 A.U. after 10 cycles NFock= 9 Conv=0.60D-08 -V/T= 1.0002 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 -0.000001569 0.000006008 0.000005656 2 6 0.000000136 0.000001964 0.000007618 3 6 0.000001307 0.000001079 -0.000000679 4 6 0.000003720 -0.000001523 0.000000526 5 6 -0.000001803 -0.000003996 0.000012360 6 6 0.000007349 -0.000002489 -0.000010809 7 1 0.000000111 0.000000021 -0.000000010 8 1 -0.000000333 0.000000079 -0.000000714 9 1 0.000001734 0.000002037 0.000001892 10 6 0.000000021 0.000001000 0.000000753 11 6 0.000001110 -0.000000070 -0.000000631 12 1 -0.000002865 0.000001370 -0.000000791 13 1 -0.000000258 -0.000000058 -0.000000479 14 1 -0.000000012 0.000000063 0.000000089 15 1 0.000000121 0.000000093 0.000000031 16 1 0.000000054 -0.000000118 -0.000000022 17 16 0.000004714 -0.000017188 -0.000008426 18 8 -0.000001254 -0.000001349 -0.000000258 19 8 -0.000012283 0.000013079 -0.000006108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017188 RMS 0.000004736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013731 RMS 0.000002484 Search for a saddle point. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03006 0.00182 0.00442 0.00980 0.01122 Eigenvalues --- 0.01513 0.01636 0.01790 0.01884 0.01942 Eigenvalues --- 0.02283 0.02393 0.02569 0.03174 0.04325 Eigenvalues --- 0.04393 0.04455 0.04923 0.05749 0.06121 Eigenvalues --- 0.07083 0.07525 0.08524 0.08586 0.09806 Eigenvalues --- 0.10387 0.10670 0.10700 0.10814 0.12815 Eigenvalues --- 0.14684 0.15089 0.17139 0.25852 0.26047 Eigenvalues --- 0.26730 0.26843 0.26936 0.27587 0.27934 Eigenvalues --- 0.28047 0.33407 0.35083 0.36605 0.39081 Eigenvalues --- 0.44737 0.50479 0.54510 0.61044 0.75540 Eigenvalues --- 0.76437 Eigenvectors required to have negative eigenvalues: R13 R6 D41 D31 D1 1 -0.74238 -0.37192 0.17700 -0.17473 -0.15536 D42 D11 D34 D4 R20 1 0.15387 0.14431 -0.13846 -0.13832 0.12296 RFO step: Lambda0=4.146089711D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014122 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62298 0.00000 0.00000 0.00002 0.00002 2.62300 R2 2.66844 0.00001 0.00000 -0.00001 -0.00001 2.66843 R3 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R4 2.79269 0.00000 0.00000 0.00001 0.00001 2.79270 R5 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R6 4.35587 0.00001 0.00000 0.00000 0.00000 4.35587 R7 2.81184 0.00000 0.00000 0.00001 0.00001 2.81185 R8 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R9 2.81289 0.00000 0.00000 0.00002 0.00002 2.81291 R10 2.53199 0.00000 0.00000 0.00000 0.00000 2.53199 R11 2.62392 -0.00001 0.00000 0.00002 0.00002 2.62393 R12 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R13 3.67332 0.00001 0.00000 -0.00024 -0.00024 3.67308 R14 2.05119 0.00000 0.00000 0.00000 0.00000 2.05119 R15 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R16 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R17 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R18 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R19 2.70170 0.00000 0.00000 0.00001 0.00001 2.70171 R20 2.78072 -0.00001 0.00000 0.00000 0.00000 2.78072 A1 2.09102 0.00000 0.00000 -0.00002 -0.00002 2.09101 A2 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A3 2.08280 0.00000 0.00000 0.00001 0.00001 2.08281 A4 2.09839 0.00000 0.00000 -0.00002 -0.00002 2.09837 A5 2.09268 0.00000 0.00000 0.00001 0.00001 2.09269 A6 1.62492 0.00000 0.00000 -0.00006 -0.00006 1.62485 A7 2.03311 0.00000 0.00000 -0.00002 -0.00002 2.03309 A8 1.58792 0.00000 0.00000 0.00006 0.00006 1.58799 A9 1.82153 0.00000 0.00000 0.00008 0.00008 1.82161 A10 2.01072 0.00000 0.00000 0.00000 0.00000 2.01073 A11 2.11991 0.00000 0.00000 0.00000 0.00000 2.11991 A12 2.15254 0.00000 0.00000 0.00000 0.00000 2.15254 A13 2.01240 0.00000 0.00000 -0.00002 -0.00002 2.01238 A14 2.16489 0.00000 0.00000 0.00001 0.00001 2.16491 A15 2.10576 0.00000 0.00000 0.00001 0.00001 2.10577 A16 2.08774 0.00000 0.00000 -0.00004 -0.00004 2.08770 A17 2.04567 0.00000 0.00000 0.00001 0.00001 2.04569 A18 1.58664 0.00000 0.00000 0.00008 0.00008 1.58671 A19 2.11557 0.00000 0.00000 0.00000 0.00000 2.11557 A20 1.70016 0.00000 0.00000 0.00009 0.00009 1.70026 A21 1.66698 0.00000 0.00000 -0.00008 -0.00008 1.66690 A22 2.06052 0.00000 0.00000 0.00000 0.00000 2.06053 A23 2.09724 0.00000 0.00000 0.00000 0.00000 2.09725 A24 2.11449 0.00000 0.00000 -0.00001 -0.00001 2.11448 A25 2.15854 0.00000 0.00000 0.00000 0.00000 2.15853 A26 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A27 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A28 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A29 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A30 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A31 1.80397 0.00000 0.00000 0.00002 0.00002 1.80399 A32 1.68415 0.00000 0.00000 0.00003 0.00003 1.68418 A33 2.24491 0.00000 0.00000 -0.00005 -0.00005 2.24486 A34 2.08080 0.00000 0.00000 -0.00005 -0.00005 2.08075 D1 -0.46916 0.00000 0.00000 -0.00010 -0.00010 -0.46926 D2 3.04727 0.00000 0.00000 -0.00001 -0.00001 3.04726 D3 1.15307 0.00000 0.00000 -0.00006 -0.00006 1.15301 D4 2.80843 0.00000 0.00000 -0.00006 -0.00006 2.80837 D5 0.04168 0.00000 0.00000 0.00003 0.00003 0.04170 D6 -1.85252 0.00000 0.00000 -0.00003 -0.00003 -1.85255 D7 -0.00410 0.00000 0.00000 0.00005 0.00005 -0.00406 D8 -2.98924 0.00000 0.00000 0.00005 0.00005 -2.98919 D9 3.00295 0.00000 0.00000 0.00001 0.00001 3.00295 D10 0.01781 0.00000 0.00000 0.00001 0.00001 0.01782 D11 0.41279 0.00000 0.00000 0.00000 0.00000 0.41279 D12 -2.72385 0.00000 0.00000 0.00001 0.00001 -2.72384 D13 -3.09130 0.00000 0.00000 -0.00008 -0.00008 -3.09138 D14 0.05525 0.00000 0.00000 -0.00007 -0.00007 0.05518 D15 -1.23067 0.00000 0.00000 0.00003 0.00003 -1.23063 D16 1.91588 0.00000 0.00000 0.00005 0.00005 1.91593 D17 1.23283 0.00000 0.00000 -0.00023 -0.00023 1.23260 D18 -1.07588 0.00000 0.00000 -0.00020 -0.00020 -1.07608 D19 -2.94996 0.00000 0.00000 -0.00025 -0.00025 -2.95020 D20 1.02452 0.00000 0.00000 -0.00021 -0.00021 1.02430 D21 -0.89567 0.00000 0.00000 -0.00024 -0.00024 -0.89591 D22 3.07881 0.00000 0.00000 -0.00020 -0.00020 3.07860 D23 0.07291 0.00000 0.00000 0.00015 0.00015 0.07306 D24 -3.05080 0.00000 0.00000 0.00015 0.00015 -3.05065 D25 -3.07374 0.00000 0.00000 0.00013 0.00013 -3.07361 D26 0.08574 0.00000 0.00000 0.00013 0.00013 0.08587 D27 3.13570 0.00000 0.00000 0.00000 0.00000 3.13570 D28 0.00740 0.00000 0.00000 0.00000 0.00000 0.00740 D29 -0.00053 0.00000 0.00000 0.00001 0.00001 -0.00051 D30 -3.12883 0.00000 0.00000 0.00001 0.00001 -3.12882 D31 -0.53448 0.00000 0.00000 -0.00020 -0.00020 -0.53468 D32 2.88160 0.00000 0.00000 -0.00011 -0.00011 2.88149 D33 1.19440 0.00000 0.00000 -0.00006 -0.00006 1.19434 D34 2.58989 0.00000 0.00000 -0.00020 -0.00020 2.58969 D35 -0.27722 0.00000 0.00000 -0.00011 -0.00011 -0.27733 D36 -1.96442 0.00000 0.00000 -0.00005 -0.00005 -1.96448 D37 -3.13330 0.00000 0.00000 0.00000 0.00000 -3.13330 D38 0.01140 0.00000 0.00000 0.00001 0.00001 0.01141 D39 0.02708 0.00000 0.00000 0.00000 0.00000 0.02708 D40 -3.11140 0.00000 0.00000 0.00001 0.00001 -3.11139 D41 0.51179 0.00000 0.00000 0.00011 0.00011 0.51190 D42 -2.78788 0.00000 0.00000 0.00011 0.00011 -2.78777 D43 -2.91553 0.00000 0.00000 0.00001 0.00001 -2.91552 D44 0.06798 0.00000 0.00000 0.00001 0.00001 0.06799 D45 -1.15147 0.00000 0.00000 -0.00003 -0.00003 -1.15150 D46 1.83205 0.00000 0.00000 -0.00003 -0.00003 1.83202 D47 -1.19664 0.00000 0.00000 -0.00023 -0.00023 -1.19687 D48 0.89835 0.00000 0.00000 -0.00025 -0.00025 0.89810 D49 3.03670 0.00000 0.00000 -0.00025 -0.00025 3.03645 D50 0.11384 0.00000 0.00000 0.00027 0.00027 0.11411 D51 -1.85610 0.00000 0.00000 0.00024 0.00024 -1.85586 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000803 0.001800 YES RMS Displacement 0.000141 0.001200 YES Predicted change in Energy=-2.002089D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.388 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4121 -DE/DX = 0.0 ! ! R3 R(1,8) 1.092 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4778 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0917 -DE/DX = 0.0 ! ! R6 R(2,17) 2.305 -DE/DX = 0.0 ! ! R7 R(3,4) 1.488 -DE/DX = 0.0 ! ! R8 R(3,10) 1.3414 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4885 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3399 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3885 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0915 -DE/DX = 0.0 ! ! R13 R(5,19) 1.9438 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0854 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0793 -DE/DX = 0.0 ! ! R16 R(10,15) 1.0793 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0808 -DE/DX = 0.0 ! ! R18 R(11,16) 1.0812 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4297 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4715 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.8069 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.4023 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.3356 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2288 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.9017 -DE/DX = 0.0 ! ! A6 A(1,2,17) 93.1009 -DE/DX = 0.0 ! ! A7 A(3,2,9) 116.4887 -DE/DX = 0.0 ! ! A8 A(3,2,17) 90.9812 -DE/DX = 0.0 ! ! A9 A(9,2,17) 104.366 -DE/DX = 0.0 ! ! A10 A(2,3,4) 115.2059 -DE/DX = 0.0 ! ! A11 A(2,3,10) 121.4618 -DE/DX = 0.0 ! ! A12 A(4,3,10) 123.3317 -DE/DX = 0.0 ! ! A13 A(3,4,5) 115.302 -DE/DX = 0.0 ! ! A14 A(3,4,11) 124.0392 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.6509 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.6189 -DE/DX = 0.0 ! ! A17 A(4,5,12) 117.2085 -DE/DX = 0.0 ! ! A18 A(4,5,19) 90.9075 -DE/DX = 0.0 ! ! A19 A(6,5,12) 121.213 -DE/DX = 0.0 ! ! A20 A(6,5,19) 97.4121 -DE/DX = 0.0 ! ! A21 A(12,5,19) 95.5111 -DE/DX = 0.0 ! ! A22 A(1,6,5) 118.0593 -DE/DX = 0.0 ! ! A23 A(1,6,13) 120.1632 -DE/DX = 0.0 ! ! A24 A(5,6,13) 121.1515 -DE/DX = 0.0 ! ! A25 A(3,10,7) 123.675 -DE/DX = 0.0 ! ! A26 A(3,10,15) 123.4098 -DE/DX = 0.0 ! ! A27 A(7,10,15) 112.9114 -DE/DX = 0.0 ! ! A28 A(4,11,14) 123.4457 -DE/DX = 0.0 ! ! A29 A(4,11,16) 123.517 -DE/DX = 0.0 ! ! A30 A(14,11,16) 113.0371 -DE/DX = 0.0 ! ! A31 A(2,17,18) 103.36 -DE/DX = 0.0 ! ! A32 A(2,17,19) 96.4945 -DE/DX = 0.0 ! ! A33 A(18,17,19) 128.6238 -DE/DX = 0.0 ! ! A34 A(5,19,17) 119.2209 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -26.8809 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 174.5955 -DE/DX = 0.0 ! ! D3 D(6,1,2,17) 66.0662 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) 160.9114 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) 2.3878 -DE/DX = 0.0 ! ! D6 D(8,1,2,17) -106.1415 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.235 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) -171.2708 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) 172.0561 -DE/DX = 0.0 ! ! D10 D(8,1,6,13) 1.0203 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 23.6512 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) -156.065 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) -177.1182 -DE/DX = 0.0 ! ! D14 D(9,2,3,10) 3.1656 -DE/DX = 0.0 ! ! D15 D(17,2,3,4) -70.512 -DE/DX = 0.0 ! ! D16 D(17,2,3,10) 109.7718 -DE/DX = 0.0 ! ! D17 D(1,2,17,18) 70.6357 -DE/DX = 0.0 ! ! D18 D(1,2,17,19) -61.6437 -DE/DX = 0.0 ! ! D19 D(3,2,17,18) -169.02 -DE/DX = 0.0 ! ! D20 D(3,2,17,19) 58.7006 -DE/DX = 0.0 ! ! D21 D(9,2,17,18) -51.318 -DE/DX = 0.0 ! ! D22 D(9,2,17,19) 176.4025 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) 4.1775 -DE/DX = 0.0 ! ! D24 D(2,3,4,11) -174.7979 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) -176.1122 -DE/DX = 0.0 ! ! D26 D(10,3,4,11) 4.9124 -DE/DX = 0.0 ! ! D27 D(2,3,10,7) 179.6626 -DE/DX = 0.0 ! ! D28 D(2,3,10,15) 0.4241 -DE/DX = 0.0 ! ! D29 D(4,3,10,7) -0.0301 -DE/DX = 0.0 ! ! D30 D(4,3,10,15) -179.2686 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) -30.6233 -DE/DX = 0.0 ! ! D32 D(3,4,5,12) 165.1035 -DE/DX = 0.0 ! ! D33 D(3,4,5,19) 68.4338 -DE/DX = 0.0 ! ! D34 D(11,4,5,6) 148.3897 -DE/DX = 0.0 ! ! D35 D(11,4,5,12) -15.8834 -DE/DX = 0.0 ! ! D36 D(11,4,5,19) -112.5531 -DE/DX = 0.0 ! ! D37 D(3,4,11,14) -179.525 -DE/DX = 0.0 ! ! D38 D(3,4,11,16) 0.6531 -DE/DX = 0.0 ! ! D39 D(5,4,11,14) 1.5517 -DE/DX = 0.0 ! ! D40 D(5,4,11,16) -178.2701 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) 29.3235 -DE/DX = 0.0 ! ! D42 D(4,5,6,13) -159.7336 -DE/DX = 0.0 ! ! D43 D(12,5,6,1) -167.0478 -DE/DX = 0.0 ! ! D44 D(12,5,6,13) 3.8952 -DE/DX = 0.0 ! ! D45 D(19,5,6,1) -65.9743 -DE/DX = 0.0 ! ! D46 D(19,5,6,13) 104.9686 -DE/DX = 0.0 ! ! D47 D(4,5,19,17) -68.5624 -DE/DX = 0.0 ! ! D48 D(6,5,19,17) 51.4718 -DE/DX = 0.0 ! ! D49 D(12,5,19,17) 173.9899 -DE/DX = 0.0 ! ! D50 D(2,17,19,5) 6.5227 -DE/DX = 0.0 ! ! D51 D(18,17,19,5) -106.3464 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.560732 -0.533104 1.691550 2 6 0 -0.251872 0.719035 1.178369 3 6 0 1.001134 0.924865 0.422332 4 6 0 1.573781 -0.299140 -0.200496 5 6 0 0.752107 -1.531616 -0.053711 6 6 0 -0.049063 -1.692600 1.068870 7 1 0 2.483908 2.326513 -0.215249 8 1 0 -1.295529 -0.636083 2.492712 9 1 0 -0.716374 1.611008 1.603172 10 6 0 1.567681 2.136655 0.322682 11 6 0 2.751601 -0.335345 -0.838217 12 1 0 1.002714 -2.377943 -0.695884 13 1 0 -0.396991 -2.674358 1.374289 14 1 0 3.155149 -1.228555 -1.293765 15 1 0 1.159531 3.023207 0.783439 16 1 0 3.397726 0.524540 -0.948025 17 16 0 -1.415679 0.343538 -0.775526 18 8 0 -2.781989 0.362199 -0.355013 19 8 0 -0.610546 -0.800618 -1.231558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388021 0.000000 3 C 2.485158 1.477829 0.000000 4 C 2.861943 2.504188 1.487962 0.000000 5 C 2.401355 2.755254 2.514544 1.488520 0.000000 6 C 1.412078 2.422623 2.893449 2.487296 1.388516 7 H 4.591637 3.465638 2.137697 2.778958 4.232067 8 H 1.091967 2.157096 3.463768 3.949663 3.388076 9 H 2.151570 1.091713 2.194312 3.485211 3.844188 10 C 3.678526 2.460207 1.341394 2.491355 3.776644 11 C 4.172574 3.768181 2.498250 1.339873 2.458554 12 H 3.398180 3.831198 3.486969 2.212000 1.091540 13 H 2.170813 3.402140 3.976856 3.464902 2.159970 14 H 4.817004 4.638140 3.495996 2.135363 2.721064 15 H 4.053556 2.730794 2.135070 3.489659 4.649003 16 H 4.873946 4.228350 2.789587 2.136358 3.467979 17 S 2.754251 2.305027 2.759309 3.111360 2.955760 18 O 3.150233 2.979947 3.902932 4.408399 4.020840 19 O 2.935745 2.871539 2.882734 2.466951 1.943837 6 7 8 9 10 6 C 0.000000 7 H 4.921197 0.000000 8 H 2.167309 5.513091 0.000000 9 H 3.412420 3.749721 2.485180 0.000000 10 C 4.223014 1.079300 4.538179 2.670742 0.000000 11 C 3.650047 2.746860 5.250218 4.666425 2.976598 12 H 2.165707 4.955487 4.299202 4.914535 4.662430 13 H 1.085441 5.986228 2.492549 4.303342 5.302042 14 H 4.008037 3.775218 5.873411 5.607500 4.056796 15 H 4.876577 1.799093 4.726450 2.487024 1.079286 16 H 4.567706 2.149216 5.934000 4.961334 2.750032 17 S 3.068435 4.410542 3.414011 2.784549 3.649899 18 O 3.703853 5.622076 3.363877 3.108180 4.746324 19 O 2.530387 4.515249 3.790311 3.723283 3.973399 11 12 13 14 15 11 C 0.000000 12 H 2.692780 0.000000 13 H 4.503309 2.516476 0.000000 14 H 1.080832 2.512275 4.671890 0.000000 15 H 4.055161 5.602268 5.935832 5.135635 0.000000 16 H 1.081175 3.771480 5.479596 1.803254 3.775026 17 S 4.222681 3.641624 3.842801 4.861328 4.030224 18 O 5.598274 4.684928 4.230765 6.217826 4.890053 19 O 3.416903 2.318945 3.216666 3.790442 4.670655 16 17 18 19 16 H 0.000000 17 S 4.819895 0.000000 18 O 6.210226 1.429680 0.000000 19 O 4.231156 1.471495 2.614506 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 -0.571824 -0.376214 1.729691 2 6 0 -0.205272 0.821543 1.131678 3 6 0 1.051666 0.913776 0.359940 4 6 0 1.560005 -0.376317 -0.179765 5 6 0 0.679990 -1.554106 0.052778 6 6 0 -0.121236 -1.599015 1.185914 7 1 0 2.597257 2.194358 -0.375591 8 1 0 -1.305881 -0.388378 2.538025 9 1 0 -0.623030 1.762026 1.496105 10 6 0 1.676141 2.086692 0.176533 11 6 0 2.730742 -0.513550 -0.816791 12 1 0 0.885021 -2.453323 -0.531029 13 1 0 -0.514861 -2.539506 1.558363 14 1 0 3.087372 -1.454352 -1.211639 15 1 0 1.314620 3.021440 0.577043 16 1 0 3.417438 0.304098 -0.986615 17 16 0 -1.397921 0.372113 -0.788933 18 8 0 -2.759100 0.486405 -0.366898 19 8 0 -0.652459 -0.838533 -1.168301 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5587305 0.9422686 0.8590335 ********************************************************************** 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 -- -1.17072 -1.10936 -1.07008 -1.01844 -0.99499 Alpha occ. eigenvalues -- -0.90240 -0.85086 -0.77492 -0.74983 -0.71956 Alpha occ. eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58616 -0.54763 Alpha occ. eigenvalues -- -0.54386 -0.52823 -0.52117 -0.51494 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44428 -0.43759 -0.42663 Alpha occ. eigenvalues -- -0.40589 -0.37556 -0.35053 -0.31415 Alpha virt. eigenvalues -- -0.03287 -0.01502 0.01497 0.02436 0.04754 Alpha virt. eigenvalues -- 0.07910 0.09707 0.13078 0.13465 0.14824 Alpha virt. eigenvalues -- 0.16324 0.16934 0.18462 0.19321 0.20272 Alpha virt. eigenvalues -- 0.20750 0.20904 0.21113 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22191 0.22623 0.23368 0.26997 0.28010 Alpha virt. eigenvalues -- 0.28579 0.29140 0.32246 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.996869 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.349661 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.900570 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.008084 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.877168 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.353705 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 S 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.838104 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853438 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.828588 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.400776 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.327582 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854867 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 S 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.827423 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841807 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838672 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839671 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.810145 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.628689 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.624181 Mulliken charges: 1 1 C 0.003131 2 C -0.349661 3 C 0.099430 4 C -0.008084 5 C 0.122832 6 C -0.353705 7 H 0.161896 8 H 0.146562 9 H 0.171412 10 C -0.400776 11 C -0.327582 12 H 0.145133 13 H 0.172577 14 H 0.158193 15 H 0.161328 16 H 0.160329 17 S 1.189855 18 O -0.628689 19 O -0.624181 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.149693 2 C -0.178249 3 C 0.099430 4 C -0.008084 5 C 0.267966 6 C -0.181128 10 C -0.077552 11 C -0.009060 17 S 1.189855 18 O -0.628689 19 O -0.624181 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4730 Y= 0.3389 Z= 0.0817 Tot= 2.4974 N-N= 3.477633413759D+02 E-N=-6.237544250566D+02 KE=-3.449010597792D+01 1|1| IMPERIAL COLLEGE-CHWS-267|FTS|RPM6|ZDO|C8H8O2S1|EJR15|14-Dec-2017 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine||exercise3_ts_endo_berrypm6||0,1|C,-0.5607315754,-0.5331044 391,1.6915495082|C,-0.251871861,0.7190347869,1.1783687278|C,1.00113364 05,0.9248653264,0.4223324517|C,1.5737807108,-0.2991404142,-0.200496316 |C,0.7521067997,-1.5316161921,-0.053711168|C,-0.0490633015,-1.69260014 15,1.0688699762|H,2.4839079278,2.3265134932,-0.2152493412|H,-1.2955286 719,-0.6360832254,2.4927118018|H,-0.7163737096,1.6110079099,1.60317246 9|C,1.5676808846,2.1366545318,0.3226821457|C,2.7516009467,-0.335345469 2,-0.8382170225|H,1.0027143671,-2.3779425748,-0.6958840276|H,-0.396991 3128,-2.6743577737,1.3742886635|H,3.1551487097,-1.228554809,-1.2937654 317|H,1.1595309973,3.0232067784,0.7834391494|H,3.3977262522,0.52454043 33,-0.9480246286|S,-1.4156789254,0.3435381977,-0.7755258618|O,-2.78198 93698,0.3621987188,-0.355012581|O,-0.6105455087,-0.8006181374,-1.23155 75149||Version=EM64W-G09RevD.01|State=1-A|HF=0.0064406|RMSD=6.039e-009 |RMSF=4.736e-006|Dipole=0.9651195,0.1782334,0.0470447|PG=C01 [X(C8H8O2 S1)]||@ TIME IS IN FACT THE HERO OF THE PLOT. THE TIME WITH WHICH WE HAVE TO DEAL IS OF THE ORDER OF TWO BILLION YEARS...GIVEN SO MUCH TIME, THE "IMPOSSIBLE" BECOMES POSSIBLE, THE POSSIBLE PROBABLE, THE PROBABLE VIRTUALLY CERTAIN. ONE HAS ONLY TO WAIT, TIME ITSELF PERFORMS THE MIRACLES. "ORIGIN OF LIFE" LECTURES, GEORGE WALD, 1954 Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 18:38:43 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=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=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 3\exercise3_ts_endo_berrypm6.chk" -------------------------- exercise3_ts_endo_berrypm6 -------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.5607315754,-0.5331044391,1.6915495082 C,0,-0.251871861,0.7190347869,1.1783687278 C,0,1.0011336405,0.9248653264,0.4223324517 C,0,1.5737807108,-0.2991404142,-0.200496316 C,0,0.7521067997,-1.5316161921,-0.053711168 C,0,-0.0490633015,-1.6926001415,1.0688699762 H,0,2.4839079278,2.3265134932,-0.2152493412 H,0,-1.2955286719,-0.6360832254,2.4927118018 H,0,-0.7163737096,1.6110079099,1.603172469 C,0,1.5676808846,2.1366545318,0.3226821457 C,0,2.7516009467,-0.3353454692,-0.8382170225 H,0,1.0027143671,-2.3779425748,-0.6958840276 H,0,-0.3969913128,-2.6743577737,1.3742886635 H,0,3.1551487097,-1.228554809,-1.2937654317 H,0,1.1595309973,3.0232067784,0.7834391494 H,0,3.3977262522,0.5245404333,-0.9480246286 S,0,-1.4156789254,0.3435381977,-0.7755258618 O,0,-2.7819893698,0.3621987188,-0.355012581 O,0,-0.6105455087,-0.8006181374,-1.2315575149 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.388 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4121 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.092 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4778 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0917 calculate D2E/DX2 analytically ! ! R6 R(2,17) 2.305 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.488 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.3414 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4885 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.3399 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3885 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.0915 calculate D2E/DX2 analytically ! ! R13 R(5,19) 1.9438 calculate D2E/DX2 analytically ! ! R14 R(6,13) 1.0854 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.0793 calculate D2E/DX2 analytically ! ! R16 R(10,15) 1.0793 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0808 calculate D2E/DX2 analytically ! ! R18 R(11,16) 1.0812 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4297 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4715 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.8069 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.4023 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 119.3356 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.2288 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.9017 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 93.1009 calculate D2E/DX2 analytically ! ! A7 A(3,2,9) 116.4887 calculate D2E/DX2 analytically ! ! A8 A(3,2,17) 90.9812 calculate D2E/DX2 analytically ! ! A9 A(9,2,17) 104.366 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 115.2059 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 121.4618 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 123.3317 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 115.302 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 124.0392 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 120.6509 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.6189 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 117.2085 calculate D2E/DX2 analytically ! ! A18 A(4,5,19) 90.9075 calculate D2E/DX2 analytically ! ! A19 A(6,5,12) 121.213 calculate D2E/DX2 analytically ! ! A20 A(6,5,19) 97.4121 calculate D2E/DX2 analytically ! ! A21 A(12,5,19) 95.5111 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 118.0593 calculate D2E/DX2 analytically ! ! A23 A(1,6,13) 120.1632 calculate D2E/DX2 analytically ! ! A24 A(5,6,13) 121.1515 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 123.675 calculate D2E/DX2 analytically ! ! A26 A(3,10,15) 123.4098 calculate D2E/DX2 analytically ! ! A27 A(7,10,15) 112.9114 calculate D2E/DX2 analytically ! ! A28 A(4,11,14) 123.4457 calculate D2E/DX2 analytically ! ! A29 A(4,11,16) 123.517 calculate D2E/DX2 analytically ! ! A30 A(14,11,16) 113.0371 calculate D2E/DX2 analytically ! ! A31 A(2,17,18) 103.36 calculate D2E/DX2 analytically ! ! A32 A(2,17,19) 96.4945 calculate D2E/DX2 analytically ! ! A33 A(18,17,19) 128.6238 calculate D2E/DX2 analytically ! ! A34 A(5,19,17) 119.2209 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -26.8809 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 174.5955 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,17) 66.0662 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) 160.9114 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,9) 2.3878 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,17) -106.1415 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.235 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,13) -171.2708 calculate D2E/DX2 analytically ! ! D9 D(8,1,6,5) 172.0561 calculate D2E/DX2 analytically ! ! D10 D(8,1,6,13) 1.0203 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 23.6512 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,10) -156.065 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,4) -177.1182 calculate D2E/DX2 analytically ! ! D14 D(9,2,3,10) 3.1656 calculate D2E/DX2 analytically ! ! D15 D(17,2,3,4) -70.512 calculate D2E/DX2 analytically ! ! D16 D(17,2,3,10) 109.7718 calculate D2E/DX2 analytically ! ! D17 D(1,2,17,18) 70.6357 calculate D2E/DX2 analytically ! ! D18 D(1,2,17,19) -61.6437 calculate D2E/DX2 analytically ! ! D19 D(3,2,17,18) -169.02 calculate D2E/DX2 analytically ! ! D20 D(3,2,17,19) 58.7006 calculate D2E/DX2 analytically ! ! D21 D(9,2,17,18) -51.318 calculate D2E/DX2 analytically ! ! D22 D(9,2,17,19) 176.4025 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) 4.1775 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,11) -174.7979 calculate D2E/DX2 analytically ! ! D25 D(10,3,4,5) -176.1122 calculate D2E/DX2 analytically ! ! D26 D(10,3,4,11) 4.9124 calculate D2E/DX2 analytically ! ! D27 D(2,3,10,7) 179.6626 calculate D2E/DX2 analytically ! ! D28 D(2,3,10,15) 0.4241 calculate D2E/DX2 analytically ! ! D29 D(4,3,10,7) -0.0301 calculate D2E/DX2 analytically ! ! D30 D(4,3,10,15) -179.2686 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) -30.6233 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,12) 165.1035 calculate D2E/DX2 analytically ! ! D33 D(3,4,5,19) 68.4338 calculate D2E/DX2 analytically ! ! D34 D(11,4,5,6) 148.3897 calculate D2E/DX2 analytically ! ! D35 D(11,4,5,12) -15.8834 calculate D2E/DX2 analytically ! ! D36 D(11,4,5,19) -112.5531 calculate D2E/DX2 analytically ! ! D37 D(3,4,11,14) -179.525 calculate D2E/DX2 analytically ! ! D38 D(3,4,11,16) 0.6531 calculate D2E/DX2 analytically ! ! D39 D(5,4,11,14) 1.5517 calculate D2E/DX2 analytically ! ! D40 D(5,4,11,16) -178.2701 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,1) 29.3235 calculate D2E/DX2 analytically ! ! D42 D(4,5,6,13) -159.7336 calculate D2E/DX2 analytically ! ! D43 D(12,5,6,1) -167.0478 calculate D2E/DX2 analytically ! ! D44 D(12,5,6,13) 3.8952 calculate D2E/DX2 analytically ! ! D45 D(19,5,6,1) -65.9743 calculate D2E/DX2 analytically ! ! D46 D(19,5,6,13) 104.9686 calculate D2E/DX2 analytically ! ! D47 D(4,5,19,17) -68.5624 calculate D2E/DX2 analytically ! ! D48 D(6,5,19,17) 51.4718 calculate D2E/DX2 analytically ! ! D49 D(12,5,19,17) 173.9899 calculate D2E/DX2 analytically ! ! D50 D(2,17,19,5) 6.5227 calculate D2E/DX2 analytically ! ! D51 D(18,17,19,5) -106.3464 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.560732 -0.533104 1.691550 2 6 0 -0.251872 0.719035 1.178369 3 6 0 1.001134 0.924865 0.422332 4 6 0 1.573781 -0.299140 -0.200496 5 6 0 0.752107 -1.531616 -0.053711 6 6 0 -0.049063 -1.692600 1.068870 7 1 0 2.483908 2.326513 -0.215249 8 1 0 -1.295529 -0.636083 2.492712 9 1 0 -0.716374 1.611008 1.603172 10 6 0 1.567681 2.136655 0.322682 11 6 0 2.751601 -0.335345 -0.838217 12 1 0 1.002714 -2.377943 -0.695884 13 1 0 -0.396991 -2.674358 1.374289 14 1 0 3.155149 -1.228555 -1.293765 15 1 0 1.159531 3.023207 0.783439 16 1 0 3.397726 0.524540 -0.948025 17 16 0 -1.415679 0.343538 -0.775526 18 8 0 -2.781989 0.362199 -0.355013 19 8 0 -0.610546 -0.800618 -1.231558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388021 0.000000 3 C 2.485158 1.477829 0.000000 4 C 2.861943 2.504188 1.487962 0.000000 5 C 2.401355 2.755254 2.514544 1.488520 0.000000 6 C 1.412078 2.422623 2.893449 2.487296 1.388516 7 H 4.591637 3.465638 2.137697 2.778958 4.232067 8 H 1.091967 2.157096 3.463768 3.949663 3.388076 9 H 2.151570 1.091713 2.194312 3.485211 3.844188 10 C 3.678526 2.460207 1.341394 2.491355 3.776644 11 C 4.172574 3.768181 2.498250 1.339873 2.458554 12 H 3.398180 3.831198 3.486969 2.212000 1.091540 13 H 2.170813 3.402140 3.976856 3.464902 2.159970 14 H 4.817004 4.638140 3.495996 2.135363 2.721064 15 H 4.053556 2.730794 2.135070 3.489659 4.649003 16 H 4.873946 4.228350 2.789587 2.136358 3.467979 17 S 2.754251 2.305027 2.759309 3.111360 2.955760 18 O 3.150233 2.979947 3.902932 4.408399 4.020840 19 O 2.935745 2.871539 2.882734 2.466951 1.943837 6 7 8 9 10 6 C 0.000000 7 H 4.921197 0.000000 8 H 2.167309 5.513091 0.000000 9 H 3.412420 3.749721 2.485180 0.000000 10 C 4.223014 1.079300 4.538179 2.670742 0.000000 11 C 3.650047 2.746860 5.250218 4.666425 2.976598 12 H 2.165707 4.955487 4.299202 4.914535 4.662430 13 H 1.085441 5.986228 2.492549 4.303342 5.302042 14 H 4.008037 3.775218 5.873411 5.607500 4.056796 15 H 4.876577 1.799093 4.726450 2.487024 1.079286 16 H 4.567706 2.149216 5.934000 4.961334 2.750032 17 S 3.068435 4.410542 3.414011 2.784549 3.649899 18 O 3.703853 5.622076 3.363877 3.108180 4.746324 19 O 2.530387 4.515249 3.790311 3.723283 3.973399 11 12 13 14 15 11 C 0.000000 12 H 2.692780 0.000000 13 H 4.503309 2.516476 0.000000 14 H 1.080832 2.512275 4.671890 0.000000 15 H 4.055161 5.602268 5.935832 5.135635 0.000000 16 H 1.081175 3.771480 5.479596 1.803254 3.775026 17 S 4.222681 3.641624 3.842801 4.861328 4.030224 18 O 5.598274 4.684928 4.230765 6.217826 4.890053 19 O 3.416903 2.318945 3.216666 3.790442 4.670655 16 17 18 19 16 H 0.000000 17 S 4.819895 0.000000 18 O 6.210226 1.429680 0.000000 19 O 4.231156 1.471495 2.614506 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 -0.571824 -0.376214 1.729691 2 6 0 -0.205272 0.821543 1.131678 3 6 0 1.051666 0.913776 0.359940 4 6 0 1.560005 -0.376317 -0.179765 5 6 0 0.679990 -1.554106 0.052778 6 6 0 -0.121236 -1.599015 1.185914 7 1 0 2.597257 2.194358 -0.375591 8 1 0 -1.305881 -0.388378 2.538025 9 1 0 -0.623030 1.762026 1.496105 10 6 0 1.676141 2.086692 0.176533 11 6 0 2.730742 -0.513550 -0.816791 12 1 0 0.885021 -2.453323 -0.531029 13 1 0 -0.514861 -2.539506 1.558363 14 1 0 3.087372 -1.454352 -1.211639 15 1 0 1.314620 3.021440 0.577043 16 1 0 3.417438 0.304098 -0.986615 17 16 0 -1.397921 0.372113 -0.788933 18 8 0 -2.759100 0.486405 -0.366898 19 8 0 -0.652459 -0.838533 -1.168301 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5587305 0.9422686 0.8590335 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 347.7633413759 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 3\exercise3_ts_endo_berrypm6.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) = 0.644061657971E-02 A.U. after 2 cycles NFock= 1 Conv=0.19D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to 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=2.70D-01 Max=4.56D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.25D-02 Max=8.90D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.67D-02 Max=2.39D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.87D-03 Max=6.63D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.76D-03 Max=2.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=5.96D-04 Max=5.53D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.90D-04 Max=1.84D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.62D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.14D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=2.67D-06 Max=3.47D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=7.34D-07 Max=6.89D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.51D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.74D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.52D-09 Max=3.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.64 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 -- -1.17072 -1.10936 -1.07008 -1.01844 -0.99499 Alpha occ. eigenvalues -- -0.90240 -0.85086 -0.77492 -0.74983 -0.71956 Alpha occ. eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58616 -0.54763 Alpha occ. eigenvalues -- -0.54386 -0.52823 -0.52117 -0.51494 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44428 -0.43759 -0.42663 Alpha occ. eigenvalues -- -0.40589 -0.37556 -0.35053 -0.31415 Alpha virt. eigenvalues -- -0.03287 -0.01502 0.01497 0.02436 0.04754 Alpha virt. eigenvalues -- 0.07910 0.09707 0.13078 0.13465 0.14824 Alpha virt. eigenvalues -- 0.16324 0.16934 0.18462 0.19321 0.20272 Alpha virt. eigenvalues -- 0.20750 0.20904 0.21113 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22191 0.22623 0.23368 0.26997 0.28010 Alpha virt. eigenvalues -- 0.28579 0.29140 0.32246 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.996869 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.349661 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.900570 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.008084 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.877168 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.353705 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 S 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.838104 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853438 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.828588 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.400776 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.327582 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854867 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 S 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.827423 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841807 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838672 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839671 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.810145 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.628689 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.624181 Mulliken charges: 1 1 C 0.003131 2 C -0.349661 3 C 0.099430 4 C -0.008084 5 C 0.122832 6 C -0.353705 7 H 0.161896 8 H 0.146562 9 H 0.171412 10 C -0.400776 11 C -0.327582 12 H 0.145133 13 H 0.172577 14 H 0.158193 15 H 0.161328 16 H 0.160329 17 S 1.189855 18 O -0.628689 19 O -0.624181 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.149693 2 C -0.178249 3 C 0.099430 4 C -0.008084 5 C 0.267966 6 C -0.181128 10 C -0.077552 11 C -0.009060 17 S 1.189855 18 O -0.628689 19 O -0.624181 APT charges: 1 1 C 0.309495 2 C -0.612377 3 C 0.219170 4 C -0.023548 5 C 0.338989 6 C -0.744470 7 H 0.170378 8 H 0.163264 9 H 0.185970 10 C -0.519291 11 C -0.397916 12 H 0.145213 13 H 0.217045 14 H 0.215834 15 H 0.218240 16 H 0.166712 17 S 1.275784 18 O -0.762027 19 O -0.566491 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.472759 2 C -0.426407 3 C 0.219170 4 C -0.023548 5 C 0.484201 6 C -0.527425 10 C -0.130674 11 C -0.015371 17 S 1.275784 18 O -0.762027 19 O -0.566491 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4730 Y= 0.3389 Z= 0.0817 Tot= 2.4974 N-N= 3.477633413759D+02 E-N=-6.237544250595D+02 KE=-3.449010598375D+01 Exact polarizability: 120.730 -11.411 119.327 -18.441 3.489 76.852 Approx polarizability: 95.242 -15.575 98.096 -20.928 3.373 65.973 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 --- -453.3824 -1.4282 -1.1208 -0.1881 0.2193 0.4269 Low frequencies --- 1.7605 57.3861 91.8991 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 37.2505716 41.3792809 34.4251121 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 -- -453.3824 57.3861 91.8991 Red. masses -- 9.1970 3.7855 7.4141 Frc consts -- 1.1138 0.0073 0.0369 IR Inten -- 35.5236 0.1060 6.8384 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 0.01 -0.03 0.06 0.01 -0.06 0.15 -0.10 2 6 0.20 0.01 0.32 -0.04 0.04 -0.03 0.03 0.11 -0.11 3 6 0.01 -0.02 0.02 0.02 0.01 0.06 0.10 0.02 -0.01 4 6 0.01 -0.03 0.04 -0.04 0.03 -0.04 0.04 -0.01 0.01 5 6 0.35 -0.17 0.37 0.02 0.01 0.08 -0.03 0.05 -0.01 6 6 0.07 -0.05 -0.04 0.02 0.04 0.08 -0.10 0.11 -0.06 7 1 -0.05 0.00 -0.08 0.20 -0.03 0.35 0.33 -0.12 0.24 8 1 -0.19 -0.05 -0.16 -0.06 0.08 -0.02 -0.10 0.20 -0.13 9 1 0.11 0.04 0.14 -0.07 0.05 -0.09 0.06 0.15 -0.15 10 6 -0.01 -0.01 -0.02 0.14 -0.02 0.25 0.25 -0.04 0.13 11 6 0.00 0.02 -0.02 -0.16 0.07 -0.27 0.06 -0.09 0.06 12 1 0.28 -0.10 0.24 0.05 -0.03 0.14 -0.07 0.03 0.00 13 1 -0.24 0.03 -0.12 0.06 0.05 0.14 -0.18 0.14 -0.07 14 1 0.04 0.02 0.03 -0.21 0.08 -0.34 0.01 -0.12 0.08 15 1 0.01 -0.01 0.01 0.18 -0.04 0.32 0.32 -0.02 0.13 16 1 -0.08 0.05 -0.14 -0.22 0.09 -0.40 0.11 -0.13 0.07 17 16 -0.09 -0.04 -0.11 0.02 -0.05 -0.04 -0.11 0.01 0.00 18 8 -0.02 0.04 -0.02 0.01 0.01 -0.08 -0.09 -0.41 0.20 19 8 -0.27 0.16 -0.27 0.00 -0.09 0.04 0.06 0.16 -0.13 4 5 6 A A A Frequencies -- 145.7928 175.8496 222.9842 Red. masses -- 6.3135 10.7399 5.6714 Frc consts -- 0.0791 0.1957 0.1661 IR Inten -- 4.2274 6.3303 16.4830 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.01 -0.09 -0.20 0.02 -0.14 0.10 0.05 0.13 2 6 -0.01 0.01 -0.14 -0.11 0.02 -0.10 0.19 0.08 0.29 3 6 0.04 0.03 -0.05 -0.06 0.03 0.00 0.04 0.09 0.09 4 6 0.06 0.04 -0.05 -0.04 0.02 0.03 -0.10 0.08 -0.03 5 6 0.06 0.04 -0.10 0.00 -0.01 0.04 -0.20 0.11 -0.16 6 6 0.13 0.02 -0.05 -0.14 0.01 -0.06 -0.12 0.06 -0.10 7 1 0.23 0.01 0.30 -0.08 0.08 0.06 -0.06 0.05 -0.19 8 1 0.08 0.00 -0.08 -0.33 0.04 -0.25 0.19 0.02 0.21 9 1 -0.07 0.01 -0.19 -0.16 0.02 -0.15 0.23 0.07 0.35 10 6 0.15 0.01 0.17 -0.10 0.05 0.01 0.05 0.07 0.00 11 6 0.19 0.03 0.18 -0.05 0.07 0.01 -0.06 0.01 0.06 12 1 0.06 0.05 -0.13 0.10 -0.03 0.11 -0.21 0.13 -0.20 13 1 0.19 0.01 -0.01 -0.19 0.02 -0.09 -0.21 0.07 -0.20 14 1 0.26 0.03 0.25 0.00 0.08 0.02 -0.14 0.01 -0.01 15 1 0.16 -0.01 0.23 -0.16 0.04 -0.02 0.18 0.07 0.11 16 1 0.24 0.02 0.33 -0.09 0.10 -0.01 0.06 -0.06 0.22 17 16 -0.14 -0.10 -0.02 0.13 -0.07 -0.12 0.04 -0.11 -0.05 18 8 -0.09 0.22 0.04 0.35 0.12 0.55 0.06 -0.06 -0.05 19 8 -0.23 -0.17 0.06 -0.03 -0.16 -0.14 -0.06 -0.16 -0.08 7 8 9 A A A Frequencies -- 261.7387 307.3353 329.3002 Red. masses -- 4.4659 12.7460 2.6944 Frc consts -- 0.1803 0.7093 0.1721 IR Inten -- 0.1931 57.4628 7.5138 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.01 0.17 -0.06 -0.03 -0.09 -0.02 0.01 -0.05 2 6 -0.07 -0.03 -0.03 0.01 0.00 -0.01 0.04 0.00 -0.02 3 6 -0.10 0.00 -0.07 0.00 0.00 -0.01 0.06 0.04 -0.01 4 6 -0.10 0.00 -0.07 -0.03 -0.01 -0.03 0.06 0.03 -0.01 5 6 -0.07 -0.01 -0.01 0.05 -0.05 0.02 0.04 0.04 0.01 6 6 0.19 -0.01 0.17 0.01 -0.04 -0.03 0.00 0.01 -0.04 7 1 -0.03 0.05 0.17 0.04 -0.10 -0.10 -0.15 0.43 0.15 8 1 0.37 -0.01 0.33 -0.17 -0.05 -0.19 -0.07 0.02 -0.10 9 1 -0.15 -0.04 -0.09 0.06 -0.01 0.08 0.05 0.00 -0.01 10 6 -0.06 0.00 0.11 0.06 -0.04 -0.05 -0.14 0.17 0.10 11 6 -0.04 -0.10 0.08 0.04 0.16 0.05 0.01 -0.24 -0.05 12 1 -0.18 0.00 -0.06 0.05 -0.03 -0.02 0.06 0.03 0.01 13 1 0.36 -0.02 0.34 -0.05 -0.04 -0.07 -0.04 0.01 -0.08 14 1 -0.05 -0.15 0.18 0.20 0.23 0.03 -0.22 -0.37 0.03 15 1 -0.06 -0.05 0.23 0.15 -0.01 -0.03 -0.37 0.05 0.19 16 1 0.02 -0.15 0.10 -0.06 0.27 0.15 0.18 -0.42 -0.17 17 16 0.01 0.08 -0.14 0.18 0.30 -0.02 0.03 0.01 0.04 18 8 0.05 -0.06 0.06 0.05 -0.35 -0.06 0.00 -0.03 -0.02 19 8 -0.03 0.05 -0.11 -0.49 -0.25 0.21 -0.06 -0.03 0.01 10 11 12 A A A Frequencies -- 340.1488 402.0485 429.1158 Red. masses -- 11.7560 2.5723 3.0363 Frc consts -- 0.8014 0.2450 0.3294 IR Inten -- 82.0062 0.1844 7.8612 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.09 -0.01 -0.08 -0.08 -0.10 0.05 0.01 0.06 2 6 0.13 -0.06 0.14 -0.05 0.00 0.05 -0.07 -0.01 -0.09 3 6 0.15 -0.03 0.21 -0.03 0.12 0.08 0.11 -0.04 0.19 4 6 0.16 0.01 0.14 -0.07 0.12 0.03 0.12 -0.03 0.20 5 6 -0.01 0.08 -0.03 0.03 0.05 -0.02 -0.04 0.05 -0.03 6 6 0.02 -0.07 0.01 0.14 -0.06 0.03 0.03 0.03 0.03 7 1 -0.09 0.06 -0.15 0.08 -0.24 -0.20 0.12 -0.07 0.17 8 1 -0.17 -0.11 -0.13 -0.25 -0.17 -0.25 0.12 0.02 0.12 9 1 0.12 -0.09 0.16 -0.14 -0.05 0.08 -0.16 -0.01 -0.21 10 6 -0.03 0.03 -0.06 0.12 0.01 -0.08 -0.02 -0.01 -0.06 11 6 0.02 -0.05 -0.10 -0.10 -0.09 0.04 0.00 0.02 -0.05 12 1 -0.02 0.11 -0.10 0.10 0.09 -0.06 -0.13 0.10 -0.13 13 1 0.04 -0.10 -0.07 0.36 -0.11 0.13 0.05 0.01 0.02 14 1 -0.19 -0.04 -0.33 -0.32 -0.19 0.06 -0.22 0.11 -0.46 15 1 -0.13 0.04 -0.19 0.35 0.13 -0.16 -0.27 0.09 -0.50 16 1 0.12 -0.13 -0.08 0.10 -0.27 0.02 0.09 -0.02 0.13 17 16 -0.19 0.09 -0.37 0.01 -0.01 0.02 0.00 0.00 0.01 18 8 -0.04 -0.01 0.14 0.00 0.00 0.00 -0.02 0.00 -0.01 19 8 0.13 0.00 0.42 0.00 0.00 -0.03 -0.10 -0.03 -0.15 13 14 15 A A A Frequencies -- 454.9067 492.4207 550.1904 Red. masses -- 2.7985 3.6326 3.5550 Frc consts -- 0.3412 0.5190 0.6340 IR Inten -- 7.3071 3.6355 2.4778 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.06 0.02 0.04 -0.01 -0.15 0.11 0.11 -0.12 2 6 -0.03 -0.03 -0.09 0.17 -0.01 -0.08 -0.05 0.20 0.06 3 6 -0.03 0.13 -0.06 0.18 0.05 -0.01 -0.08 -0.04 0.04 4 6 -0.03 0.05 0.13 -0.12 -0.09 0.05 -0.09 -0.06 0.03 5 6 0.06 -0.04 0.06 -0.12 -0.14 0.01 0.09 -0.18 -0.11 6 6 -0.13 -0.12 -0.10 0.02 -0.14 0.12 0.10 0.07 -0.14 7 1 0.23 -0.05 0.19 -0.05 0.41 -0.03 0.11 -0.11 0.33 8 1 0.41 -0.01 0.24 -0.12 0.12 -0.29 0.14 -0.05 -0.08 9 1 -0.10 -0.09 -0.01 0.14 -0.03 -0.06 -0.04 0.19 0.08 10 6 0.08 0.08 -0.01 0.02 0.16 0.00 -0.07 -0.06 0.03 11 6 -0.10 -0.01 0.03 -0.11 0.08 0.07 -0.10 -0.03 0.04 12 1 0.16 0.03 0.00 -0.14 -0.10 -0.03 0.12 -0.18 -0.07 13 1 -0.40 -0.08 -0.29 0.13 -0.08 0.35 0.00 0.15 -0.02 14 1 -0.10 -0.09 0.22 0.02 0.22 -0.12 -0.27 0.06 -0.32 15 1 0.07 0.15 -0.19 -0.16 0.05 0.11 -0.26 -0.01 -0.26 16 1 -0.17 -0.02 -0.27 -0.20 0.21 0.30 0.07 -0.09 0.40 17 16 0.00 0.01 -0.01 -0.01 0.00 0.01 0.01 -0.01 0.01 18 8 0.00 0.00 0.00 -0.02 0.01 -0.01 0.02 -0.01 0.00 19 8 0.01 0.00 0.04 0.02 0.02 -0.03 0.04 0.02 0.10 16 17 18 A A A Frequencies -- 599.2453 604.6154 721.5765 Red. masses -- 1.1494 1.4050 3.4744 Frc consts -- 0.2432 0.3026 1.0658 IR Inten -- 6.5070 4.0182 4.1275 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.02 0.04 0.03 -0.04 0.00 0.00 0.07 2 6 0.04 0.00 0.06 -0.02 0.06 0.00 -0.03 -0.05 -0.06 3 6 -0.02 0.00 -0.04 0.02 -0.02 0.08 0.18 -0.03 0.26 4 6 0.01 -0.01 0.00 0.02 -0.04 0.09 -0.16 0.05 -0.26 5 6 -0.04 0.02 -0.03 -0.01 -0.03 -0.06 0.05 -0.05 0.01 6 6 0.03 0.00 0.02 0.05 0.03 -0.03 -0.03 0.04 -0.05 7 1 0.31 -0.08 0.51 -0.22 0.04 -0.30 0.04 0.01 0.02 8 1 -0.09 -0.02 -0.07 0.01 -0.02 -0.06 0.04 0.00 0.10 9 1 0.12 0.00 0.14 -0.08 0.06 -0.08 -0.23 -0.03 -0.33 10 6 0.00 0.00 0.00 -0.03 -0.02 0.00 0.00 0.03 -0.03 11 6 0.01 0.00 0.00 -0.03 -0.01 0.00 -0.01 -0.01 0.04 12 1 -0.08 0.03 -0.06 -0.10 0.02 -0.16 0.25 -0.17 0.26 13 1 0.11 -0.02 0.07 0.03 0.05 0.01 -0.06 0.04 -0.08 14 1 0.18 -0.06 0.30 0.22 -0.11 0.47 0.21 -0.08 0.41 15 1 -0.30 0.08 -0.45 0.12 -0.06 0.24 -0.21 0.10 -0.39 16 1 -0.16 0.08 -0.30 -0.32 0.12 -0.54 -0.07 0.03 -0.03 17 16 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 -0.01 0.00 0.00 19 8 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.01 0.02 0.02 19 20 21 A A A Frequencies -- 783.7269 824.2724 840.9515 Red. masses -- 1.3367 5.2223 3.0403 Frc consts -- 0.4837 2.0905 1.2668 IR Inten -- 115.6807 0.1226 1.2007 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.04 -0.19 -0.01 0.24 0.06 0.02 -0.04 2 6 0.00 0.02 -0.01 0.06 -0.21 -0.02 0.12 -0.06 -0.09 3 6 0.01 -0.01 0.02 0.04 0.04 -0.15 0.02 -0.15 -0.03 4 6 0.01 0.01 0.02 -0.04 -0.08 0.15 -0.09 0.11 0.05 5 6 0.02 -0.01 -0.01 0.09 -0.10 -0.14 0.04 0.18 0.03 6 6 -0.06 0.02 -0.03 0.11 0.27 -0.13 0.05 0.02 0.01 7 1 -0.04 0.01 -0.05 0.11 0.30 0.06 -0.06 0.08 0.05 8 1 0.32 0.04 0.28 -0.27 -0.14 0.14 -0.08 0.14 -0.16 9 1 0.31 0.01 0.36 0.03 -0.12 -0.25 0.31 0.02 -0.04 10 6 0.00 -0.01 0.00 0.09 0.08 -0.04 -0.04 -0.18 -0.01 11 6 0.00 0.00 0.01 -0.14 -0.02 0.06 -0.13 0.07 0.09 12 1 0.40 -0.14 0.34 0.16 -0.19 0.04 0.21 0.22 0.02 13 1 0.41 -0.04 0.31 0.25 0.16 -0.19 -0.14 -0.01 -0.29 14 1 -0.01 -0.01 0.02 -0.08 0.07 -0.06 -0.40 -0.10 0.21 15 1 -0.01 -0.02 0.02 -0.02 -0.02 0.13 -0.33 -0.33 0.12 16 1 -0.02 0.00 -0.06 -0.29 0.12 0.08 0.01 -0.10 -0.02 17 16 -0.01 0.04 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 18 8 -0.05 0.01 0.02 -0.01 0.00 0.00 -0.01 0.00 0.00 19 8 0.03 -0.07 -0.06 0.00 0.01 0.02 0.01 -0.01 0.00 22 23 24 A A A Frequencies -- 863.5503 920.2074 945.9449 Red. masses -- 2.6214 1.4089 1.5571 Frc consts -- 1.1517 0.7029 0.8209 IR Inten -- 4.6584 4.4365 7.6724 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 -0.04 -0.08 -0.01 -0.04 -0.02 0.02 0.03 2 6 0.02 -0.02 -0.02 -0.06 -0.01 -0.07 0.03 -0.04 -0.03 3 6 0.01 -0.03 0.00 0.03 0.01 0.03 0.00 0.00 0.01 4 6 0.00 0.02 0.02 -0.02 -0.01 -0.02 0.01 0.04 -0.01 5 6 -0.01 0.04 0.01 0.03 0.00 0.02 0.01 -0.14 -0.02 6 6 -0.09 -0.02 -0.08 0.08 0.03 0.04 -0.02 0.02 0.01 7 1 -0.02 0.04 -0.02 -0.04 0.00 -0.08 -0.02 -0.15 -0.02 8 1 0.34 0.07 0.31 0.27 0.01 0.27 -0.03 0.10 0.02 9 1 -0.05 0.01 -0.18 0.47 -0.01 0.55 0.16 -0.01 0.05 10 6 0.00 -0.03 -0.01 0.01 0.02 0.01 -0.02 0.01 0.02 11 6 -0.01 0.02 0.01 -0.02 -0.02 0.00 0.04 0.13 0.01 12 1 -0.04 0.12 -0.12 -0.25 0.07 -0.19 -0.28 -0.07 -0.20 13 1 0.62 -0.09 0.44 -0.28 0.05 -0.26 -0.05 0.09 0.17 14 1 -0.07 -0.02 0.05 0.09 0.03 -0.01 -0.48 -0.20 0.21 15 1 -0.05 -0.06 0.04 0.03 0.05 -0.05 0.10 0.08 -0.06 16 1 0.02 -0.02 -0.05 -0.09 0.06 0.08 0.44 -0.33 -0.29 17 16 0.01 -0.08 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 18 8 0.14 -0.03 -0.04 0.03 0.00 -0.01 -0.01 0.00 0.00 19 8 -0.11 0.18 0.10 -0.02 0.04 0.01 0.01 -0.01 0.00 25 26 27 A A A Frequencies -- 950.0923 981.7903 988.0785 Red. masses -- 1.5578 1.6258 1.5649 Frc consts -- 0.8285 0.9233 0.9002 IR Inten -- 3.4851 13.4436 44.0835 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 -0.01 0.09 -0.01 0.07 -0.08 -0.01 -0.08 2 6 -0.09 0.07 0.07 -0.09 0.01 -0.04 0.05 0.00 0.04 3 6 0.04 0.00 -0.02 0.00 0.01 0.01 0.00 0.00 -0.01 4 6 0.00 0.01 -0.01 0.02 -0.01 0.01 0.02 -0.01 0.02 5 6 0.01 -0.02 0.02 -0.08 -0.02 -0.05 -0.09 0.00 -0.06 6 6 0.01 -0.03 0.02 0.00 0.00 0.01 0.09 -0.01 0.07 7 1 0.07 0.65 0.07 -0.03 0.20 -0.06 0.03 -0.09 0.05 8 1 0.16 -0.15 0.19 -0.39 -0.10 -0.36 0.35 0.03 0.31 9 1 -0.19 0.03 0.00 0.20 -0.04 0.41 -0.21 0.01 -0.29 10 6 0.12 -0.04 -0.08 0.04 -0.01 -0.01 -0.02 0.01 0.00 11 6 0.02 0.04 0.00 0.03 0.03 0.00 0.02 0.03 0.00 12 1 -0.14 0.03 -0.12 0.35 -0.21 0.41 0.37 -0.20 0.41 13 1 -0.05 -0.03 -0.03 -0.09 0.03 0.00 -0.36 0.04 -0.25 14 1 -0.12 -0.06 0.07 -0.08 -0.03 0.01 -0.12 -0.04 0.01 15 1 -0.42 -0.31 0.19 -0.12 -0.06 0.01 0.10 0.03 0.04 16 1 0.14 -0.10 -0.06 0.08 -0.06 -0.15 0.09 -0.07 -0.14 17 16 0.00 0.01 0.00 -0.01 -0.03 0.00 -0.01 0.00 0.00 18 8 -0.02 0.00 0.01 0.07 -0.01 -0.02 0.03 -0.01 -0.01 19 8 0.01 -0.02 -0.01 -0.05 0.07 0.01 -0.02 0.03 0.00 28 29 30 A A A Frequencies -- 1026.0048 1039.1608 1137.3084 Red. masses -- 1.3821 1.3604 1.5414 Frc consts -- 0.8572 0.8655 1.1747 IR Inten -- 50.1734 115.9217 13.2722 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.06 0.04 0.10 2 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.04 0.07 0.00 3 6 0.03 -0.01 0.05 -0.01 0.00 -0.01 0.03 -0.03 -0.02 4 6 -0.01 0.01 -0.02 -0.02 0.01 -0.05 0.00 0.02 0.00 5 6 0.01 0.00 0.01 0.00 0.00 0.01 0.00 -0.05 -0.05 6 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.13 0.03 7 1 0.34 -0.08 0.55 -0.11 0.03 -0.17 -0.01 -0.02 -0.01 8 1 -0.03 -0.01 -0.03 0.01 0.00 0.01 -0.10 0.14 0.06 9 1 0.06 0.00 0.08 -0.02 0.00 -0.03 0.42 0.39 -0.29 10 6 -0.08 0.02 -0.14 0.02 -0.01 0.04 -0.01 0.02 0.01 11 6 0.02 -0.01 0.05 0.07 -0.03 0.14 0.00 -0.01 0.00 12 1 -0.03 0.00 -0.01 -0.06 0.01 -0.03 0.48 0.25 -0.33 13 1 0.01 0.00 0.01 0.01 -0.01 -0.01 0.07 -0.22 -0.16 14 1 -0.09 0.04 -0.18 -0.30 0.13 -0.58 0.04 0.02 -0.02 15 1 0.33 -0.11 0.56 -0.11 0.03 -0.18 0.07 0.06 -0.03 16 1 -0.10 0.04 -0.18 -0.30 0.13 -0.57 0.00 0.00 -0.01 17 16 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1146.7269 1160.5704 1182.5775 Red. masses -- 1.4846 11.1946 1.0783 Frc consts -- 1.1502 8.8838 0.8885 IR Inten -- 40.8580 200.9753 2.6816 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.00 0.03 -0.01 0.00 0.00 0.01 2 6 0.04 -0.06 -0.01 0.00 -0.05 -0.02 0.02 0.02 -0.01 3 6 -0.07 0.03 0.05 -0.02 0.01 0.01 -0.04 0.03 0.03 4 6 0.02 0.10 0.00 0.02 0.04 0.02 0.00 -0.03 0.00 5 6 0.01 -0.07 -0.05 -0.08 0.00 -0.05 0.02 -0.01 -0.02 6 6 -0.01 0.00 0.03 0.03 -0.01 0.00 0.00 -0.02 0.01 7 1 0.00 0.09 0.01 0.00 0.01 0.00 0.00 0.05 0.01 8 1 -0.01 0.49 0.00 0.01 0.23 0.01 -0.05 0.70 -0.01 9 1 -0.15 -0.18 0.12 -0.08 -0.17 0.26 -0.15 -0.10 0.13 10 6 0.02 -0.04 -0.02 0.00 -0.02 -0.01 0.01 -0.01 -0.01 11 6 0.01 -0.05 -0.02 0.01 -0.02 -0.01 0.01 0.00 0.00 12 1 0.30 0.16 -0.28 0.33 0.07 -0.01 -0.15 -0.14 0.11 13 1 -0.33 0.28 0.39 -0.23 0.21 0.28 0.31 -0.32 -0.43 14 1 0.20 0.07 -0.09 0.10 0.04 -0.04 -0.01 -0.01 0.01 15 1 -0.16 -0.13 0.07 -0.05 -0.06 0.05 -0.05 -0.03 0.02 16 1 -0.08 0.06 0.04 -0.01 0.01 -0.03 0.03 -0.02 -0.02 17 16 -0.02 0.01 0.01 0.33 -0.14 -0.11 0.00 0.00 0.00 18 8 0.04 0.00 -0.01 -0.53 0.05 0.16 0.00 0.00 0.00 19 8 0.00 -0.01 -0.01 -0.11 0.21 0.08 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1244.5291 1305.5679 1328.9160 Red. masses -- 1.3881 1.3336 1.2448 Frc consts -- 1.2667 1.3393 1.2952 IR Inten -- 0.3018 15.3376 17.5577 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.00 0.01 -0.05 0.00 0.02 -0.01 -0.03 2 6 0.02 -0.02 -0.01 -0.07 -0.01 0.05 0.02 -0.04 0.00 3 6 -0.08 0.04 0.05 0.02 -0.04 -0.02 -0.07 0.01 0.04 4 6 0.03 0.12 0.02 0.01 -0.06 -0.01 -0.04 -0.07 0.01 5 6 0.01 -0.03 -0.02 0.05 0.08 -0.03 -0.01 0.02 0.03 6 6 0.00 -0.02 -0.01 0.02 -0.04 -0.04 0.00 0.04 -0.01 7 1 0.00 0.10 0.02 0.00 0.34 0.06 -0.02 0.50 0.10 8 1 0.01 -0.05 0.00 -0.02 0.43 -0.02 0.03 -0.01 -0.03 9 1 0.47 0.33 -0.39 0.11 0.12 -0.10 0.12 0.05 -0.10 10 6 0.02 -0.03 -0.02 -0.01 0.00 0.01 0.00 -0.03 0.00 11 6 0.00 -0.04 -0.01 0.00 0.01 0.00 -0.02 0.01 0.02 12 1 -0.43 -0.35 0.32 -0.11 -0.07 0.12 0.10 0.11 -0.07 13 1 -0.02 -0.01 0.02 -0.21 0.21 0.32 0.03 0.01 -0.03 14 1 0.14 0.05 -0.05 -0.32 -0.18 0.13 0.36 0.22 -0.14 15 1 -0.11 -0.09 0.05 0.33 0.20 -0.17 0.32 0.18 -0.17 16 1 -0.07 0.06 0.05 -0.18 0.19 0.13 0.33 -0.35 -0.25 17 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1344.2710 1371.2828 1435.2598 Red. masses -- 1.3860 2.4112 4.2109 Frc consts -- 1.4757 2.6714 5.1108 IR Inten -- 5.1506 31.9587 6.5458 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.01 -0.03 0.02 0.04 -0.13 0.12 0.16 2 6 0.06 0.00 -0.04 -0.03 0.06 0.01 0.19 0.13 -0.17 3 6 -0.06 -0.01 0.03 0.15 -0.13 -0.11 -0.11 0.06 0.07 4 6 0.04 0.06 -0.01 0.02 0.22 0.04 -0.03 -0.13 -0.01 5 6 -0.04 -0.07 0.01 0.01 -0.05 -0.04 0.16 0.13 -0.15 6 6 -0.03 0.03 0.04 0.00 -0.05 0.00 0.00 -0.23 0.01 7 1 -0.03 0.45 0.10 -0.04 0.18 0.05 -0.03 0.12 0.04 8 1 0.02 -0.29 0.00 -0.03 0.03 0.03 -0.08 -0.44 0.14 9 1 -0.09 -0.10 0.07 -0.33 -0.18 0.24 -0.26 -0.19 0.27 10 6 -0.02 -0.06 0.00 -0.06 -0.05 0.03 -0.01 -0.03 0.00 11 6 0.05 -0.02 -0.03 -0.07 -0.03 0.03 -0.01 0.01 0.01 12 1 0.12 0.06 -0.11 -0.28 -0.24 0.18 -0.19 -0.21 0.19 13 1 0.15 -0.15 -0.22 -0.02 -0.04 0.01 -0.24 0.04 0.32 14 1 -0.31 -0.21 0.12 0.36 0.24 -0.13 0.00 0.00 0.00 15 1 0.32 0.15 -0.17 0.39 0.19 -0.19 0.01 0.00 -0.01 16 1 -0.27 0.31 0.21 0.08 -0.14 -0.07 0.05 -0.08 -0.05 17 16 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1499.9964 1604.9088 1763.8533 Red. masses -- 10.2213 8.7245 9.9427 Frc consts -- 13.5499 13.2401 18.2256 IR Inten -- 258.6602 48.8253 7.7122 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.52 0.01 0.11 0.39 -0.17 -0.01 -0.02 0.00 2 6 -0.11 -0.29 0.03 -0.18 -0.34 0.19 -0.05 -0.02 0.04 3 6 0.00 0.04 0.03 0.03 -0.03 -0.02 0.27 0.57 -0.07 4 6 0.03 0.01 0.00 0.01 -0.04 -0.01 0.27 -0.10 -0.16 5 6 -0.28 0.02 0.22 0.26 0.06 -0.29 0.00 -0.02 0.00 6 6 0.29 -0.28 -0.39 -0.23 -0.04 0.31 -0.02 0.01 0.02 7 1 0.01 0.05 -0.02 0.05 -0.03 -0.03 -0.22 -0.01 0.13 8 1 0.06 0.09 0.05 0.12 -0.30 -0.09 0.00 0.01 0.03 9 1 0.02 -0.20 0.17 0.12 -0.08 -0.08 0.09 0.08 -0.06 10 6 0.02 -0.01 -0.02 0.04 0.06 -0.01 -0.23 -0.43 0.06 11 6 0.03 0.00 -0.02 -0.06 0.00 0.03 -0.21 0.03 0.11 12 1 -0.12 0.01 0.23 -0.04 -0.18 -0.02 0.06 0.00 -0.04 13 1 0.10 0.01 0.01 0.09 -0.28 -0.18 0.00 -0.01 0.01 14 1 0.00 -0.02 0.01 0.00 0.03 0.01 -0.08 0.09 0.05 15 1 -0.02 -0.03 0.03 -0.03 0.02 0.02 0.08 -0.23 -0.09 16 1 -0.02 0.04 0.02 -0.02 -0.05 -0.02 -0.07 -0.10 0.02 17 16 -0.01 0.03 0.02 0.01 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 8 0.08 -0.08 0.02 -0.01 0.00 0.00 -0.01 0.00 0.00 43 44 45 A A A Frequencies -- 1768.1943 2723.4160 2729.5726 Red. masses -- 9.8050 1.0945 1.0945 Frc consts -- 18.0617 4.7830 4.8046 IR Inten -- 7.0369 37.1295 41.5648 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 0.04 -0.02 0.00 0.00 0.00 0.01 -0.01 0.00 3 6 -0.19 -0.23 0.08 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.54 -0.04 -0.30 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 -0.05 -0.03 0.04 0.00 0.01 0.01 0.00 0.00 0.00 6 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.11 0.01 -0.07 -0.06 -0.01 0.04 0.61 0.12 -0.35 8 1 0.00 0.00 -0.01 -0.01 0.00 0.01 0.05 0.00 -0.05 9 1 -0.05 0.00 0.03 0.01 -0.02 -0.01 -0.06 0.14 0.05 10 6 0.12 0.22 -0.04 0.01 0.00 0.00 -0.06 0.04 0.05 11 6 -0.44 0.05 0.23 -0.02 -0.08 -0.01 0.00 -0.01 0.00 12 1 0.09 0.05 -0.03 0.03 -0.13 -0.09 0.00 0.01 0.00 13 1 0.00 -0.01 0.01 0.01 0.02 -0.01 0.00 -0.01 0.00 14 1 -0.07 0.24 0.09 -0.26 0.56 0.26 -0.03 0.06 0.03 15 1 -0.08 0.10 0.07 -0.02 0.06 0.02 0.19 -0.60 -0.23 16 1 -0.16 -0.22 0.04 0.48 0.51 -0.13 0.05 0.05 -0.01 17 16 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 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2736.1518 2739.2783 2750.0859 Red. masses -- 1.0734 1.0706 1.0732 Frc consts -- 4.7348 4.7331 4.7823 IR Inten -- 101.5959 34.8361 135.0688 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.04 0.00 -0.05 0.02 -0.01 -0.03 2 6 0.00 -0.01 0.00 -0.01 0.03 0.01 0.03 -0.06 -0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.02 -0.06 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 6 6 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 7 1 -0.03 -0.01 0.02 0.08 0.02 -0.05 -0.10 -0.02 0.06 8 1 0.06 0.00 -0.06 -0.57 -0.01 0.64 -0.31 -0.01 0.35 9 1 -0.06 0.13 0.05 0.18 -0.40 -0.15 -0.33 0.73 0.28 10 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 -0.01 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.18 0.79 0.51 -0.03 0.14 0.09 0.01 -0.05 -0.03 13 1 -0.06 -0.14 0.06 0.04 0.08 -0.03 0.07 0.18 -0.07 14 1 -0.03 0.07 0.03 0.00 0.01 0.00 0.00 0.00 0.00 15 1 -0.01 0.03 0.01 0.02 -0.08 -0.03 0.00 0.02 0.01 16 1 0.09 0.10 -0.02 0.01 0.01 0.00 -0.01 -0.01 0.00 17 16 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 8 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 -- 2769.2438 2780.2965 2790.1341 Red. masses -- 1.0746 1.0549 1.0542 Frc consts -- 4.8553 4.8043 4.8355 IR Inten -- 205.5164 217.5075 151.8346 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.03 -0.06 0.03 0.00 -0.01 0.00 0.00 0.01 0.00 7 1 0.03 0.00 -0.02 0.23 0.03 -0.14 0.53 0.06 -0.32 8 1 0.13 0.00 -0.15 0.01 0.00 -0.01 -0.03 0.00 0.03 9 1 0.04 -0.09 -0.03 0.00 0.00 0.00 -0.02 0.05 0.02 10 6 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.03 -0.05 0.01 11 6 -0.01 0.00 0.00 0.05 -0.01 -0.03 -0.02 0.00 0.01 12 1 -0.03 0.12 0.08 -0.01 0.04 0.02 0.01 -0.03 -0.02 13 1 0.34 0.82 -0.33 0.04 0.09 -0.04 -0.02 -0.06 0.02 14 1 0.03 -0.09 -0.04 -0.22 0.58 0.24 0.10 -0.25 -0.11 15 1 -0.01 0.02 0.01 -0.10 0.26 0.11 -0.22 0.58 0.25 16 1 0.06 0.08 -0.02 -0.39 -0.46 0.10 0.17 0.20 -0.04 17 16 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1157.827601915.314972100.89738 X 0.99861 0.02362 -0.04719 Y -0.02260 0.99950 0.02200 Z 0.04769 -0.02090 0.99864 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07481 0.04522 0.04123 Rotational constants (GHZ): 1.55873 0.94227 0.85903 1 imaginary frequencies ignored. Zero-point vibrational energy 344898.2 (Joules/Mol) 82.43265 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 82.57 132.22 209.76 253.01 320.82 (Kelvin) 376.58 442.19 473.79 489.40 578.46 617.40 654.51 708.48 791.60 862.18 869.91 1038.19 1127.61 1185.94 1209.94 1242.45 1323.97 1361.00 1366.97 1412.58 1421.62 1476.19 1495.12 1636.33 1649.88 1669.80 1701.46 1790.60 1878.42 1912.01 1934.10 1972.97 2065.02 2158.16 2309.10 2537.79 2544.03 3918.38 3927.24 3936.71 3941.21 3956.76 3984.32 4000.22 4014.38 Zero-point correction= 0.131365 (Hartree/Particle) Thermal correction to Energy= 0.141589 Thermal correction to Enthalpy= 0.142534 Thermal correction to Gibbs Free Energy= 0.095629 Sum of electronic and zero-point Energies= 0.137805 Sum of electronic and thermal Energies= 0.148030 Sum of electronic and thermal Enthalpies= 0.148974 Sum of electronic and thermal Free Energies= 0.102070 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.849 38.738 98.718 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.923 Vibrational 87.071 32.776 27.531 Vibration 1 0.596 1.975 4.545 Vibration 2 0.602 1.955 3.619 Vibration 3 0.617 1.907 2.726 Vibration 4 0.628 1.872 2.372 Vibration 5 0.649 1.806 1.935 Vibration 6 0.669 1.743 1.650 Vibration 7 0.697 1.660 1.377 Vibration 8 0.712 1.617 1.264 Vibration 9 0.720 1.595 1.211 Vibration 10 0.768 1.466 0.955 Vibration 11 0.790 1.407 0.862 Vibration 12 0.813 1.350 0.781 Vibration 13 0.848 1.267 0.677 Vibration 14 0.905 1.139 0.544 Vibration 15 0.957 1.033 0.451 Vibration 16 0.963 1.022 0.442 Q Log10(Q) Ln(Q) Total Bot 0.103203D-43 -43.986310 -101.282221 Total V=0 0.273633D+17 16.437168 37.847978 Vib (Bot) 0.156022D-57 -57.806815 -133.105110 Vib (Bot) 1 0.359955D+01 0.556248 1.280809 Vib (Bot) 2 0.223654D+01 0.349578 0.804932 Vib (Bot) 3 0.139247D+01 0.143785 0.331078 Vib (Bot) 4 0.114379D+01 0.058347 0.134349 Vib (Bot) 5 0.885959D+00 -0.052586 -0.121084 Vib (Bot) 6 0.741446D+00 -0.129920 -0.299152 Vib (Bot) 7 0.616214D+00 -0.210268 -0.484161 Vib (Bot) 8 0.567648D+00 -0.245921 -0.566254 Vib (Bot) 9 0.545842D+00 -0.262933 -0.605425 Vib (Bot) 10 0.442655D+00 -0.353935 -0.814965 Vib (Bot) 11 0.406321D+00 -0.391130 -0.900611 Vib (Bot) 12 0.375467D+00 -0.425428 -0.979584 Vib (Bot) 13 0.336004D+00 -0.473655 -1.090632 Vib (Bot) 14 0.285181D+00 -0.544879 -1.254631 Vib (Bot) 15 0.249373D+00 -0.603150 -1.388805 Vib (Bot) 16 0.245793D+00 -0.609430 -1.403264 Vib (V=0) 0.413679D+03 2.616663 6.025089 Vib (V=0) 1 0.413411D+01 0.616382 1.419272 Vib (V=0) 2 0.279175D+01 0.445877 1.026670 Vib (V=0) 3 0.197952D+01 0.296559 0.682853 Vib (V=0) 4 0.174830D+01 0.242617 0.558645 Vib (V=0) 5 0.151731D+01 0.181075 0.416940 Vib (V=0) 6 0.139428D+01 0.144351 0.332381 Vib (V=0) 7 0.129355D+01 0.111783 0.257390 Vib (V=0) 8 0.125646D+01 0.099147 0.228294 Vib (V=0) 9 0.124023D+01 0.093503 0.215299 Vib (V=0) 10 0.116779D+01 0.067365 0.155113 Vib (V=0) 11 0.114428D+01 0.058532 0.134776 Vib (V=0) 12 0.112528D+01 0.051261 0.118032 Vib (V=0) 13 0.110241D+01 0.042343 0.097499 Vib (V=0) 14 0.107561D+01 0.031655 0.072889 Vib (V=0) 15 0.105874D+01 0.024788 0.057077 Vib (V=0) 16 0.105715D+01 0.024136 0.055575 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.772664D+06 5.887991 13.557600 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001569 0.000006000 0.000005655 2 6 0.000000135 0.000001967 0.000007614 3 6 0.000001309 0.000001077 -0.000000676 4 6 0.000003718 -0.000001523 0.000000523 5 6 -0.000001804 -0.000003993 0.000012355 6 6 0.000007346 -0.000002486 -0.000010805 7 1 0.000000111 0.000000021 -0.000000010 8 1 -0.000000333 0.000000079 -0.000000714 9 1 0.000001734 0.000002037 0.000001892 10 6 0.000000020 0.000001001 0.000000752 11 6 0.000001111 -0.000000070 -0.000000630 12 1 -0.000002865 0.000001370 -0.000000791 13 1 -0.000000258 -0.000000059 -0.000000479 14 1 -0.000000013 0.000000063 0.000000088 15 1 0.000000121 0.000000093 0.000000033 16 1 0.000000054 -0.000000118 -0.000000022 17 16 0.000004715 -0.000017190 -0.000008421 18 8 -0.000001252 -0.000001348 -0.000000259 19 8 -0.000012282 0.000013081 -0.000006107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017190 RMS 0.000004735 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013732 RMS 0.000002483 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03951 0.00197 0.00542 0.01030 0.01101 Eigenvalues --- 0.01471 0.01598 0.01781 0.01879 0.01949 Eigenvalues --- 0.02258 0.02423 0.02629 0.03171 0.04168 Eigenvalues --- 0.04363 0.04446 0.04895 0.05911 0.06552 Eigenvalues --- 0.06903 0.07358 0.08521 0.08583 0.09901 Eigenvalues --- 0.10373 0.10654 0.10713 0.10789 0.12766 Eigenvalues --- 0.14661 0.15050 0.16893 0.25871 0.26170 Eigenvalues --- 0.26761 0.26843 0.26967 0.27634 0.27935 Eigenvalues --- 0.28062 0.32376 0.34330 0.35817 0.38360 Eigenvalues --- 0.44618 0.50380 0.51258 0.58653 0.75687 Eigenvalues --- 0.76550 Eigenvectors required to have negative eigenvalues: R13 R6 R20 D41 D31 1 -0.73398 -0.45090 0.15661 0.14909 -0.14621 D42 D1 D11 R11 R2 1 0.13784 -0.12796 0.11950 0.11726 -0.11717 Angle between quadratic step and forces= 81.37 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014450 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62298 0.00000 0.00000 0.00002 0.00002 2.62300 R2 2.66844 0.00001 0.00000 -0.00001 -0.00001 2.66843 R3 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R4 2.79269 0.00000 0.00000 0.00001 0.00001 2.79270 R5 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R6 4.35587 0.00001 0.00000 0.00005 0.00005 4.35592 R7 2.81184 0.00000 0.00000 0.00001 0.00001 2.81185 R8 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R9 2.81289 0.00000 0.00000 0.00002 0.00002 2.81291 R10 2.53199 0.00000 0.00000 0.00000 0.00000 2.53199 R11 2.62392 -0.00001 0.00000 0.00002 0.00002 2.62393 R12 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R13 3.67332 0.00001 0.00000 -0.00027 -0.00027 3.67305 R14 2.05119 0.00000 0.00000 0.00000 0.00000 2.05119 R15 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R16 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R17 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R18 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R19 2.70170 0.00000 0.00000 0.00001 0.00001 2.70171 R20 2.78072 -0.00001 0.00000 0.00001 0.00001 2.78073 A1 2.09102 0.00000 0.00000 -0.00001 -0.00001 2.09101 A2 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A3 2.08280 0.00000 0.00000 0.00001 0.00001 2.08281 A4 2.09839 0.00000 0.00000 -0.00001 -0.00001 2.09838 A5 2.09268 0.00000 0.00000 0.00001 0.00001 2.09269 A6 1.62492 0.00000 0.00000 -0.00006 -0.00006 1.62485 A7 2.03311 0.00000 0.00000 -0.00002 -0.00002 2.03309 A8 1.58792 0.00000 0.00000 0.00004 0.00004 1.58796 A9 1.82153 0.00000 0.00000 0.00008 0.00008 1.82161 A10 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A11 2.11991 0.00000 0.00000 0.00000 0.00000 2.11991 A12 2.15254 0.00000 0.00000 0.00000 0.00000 2.15254 A13 2.01240 0.00000 0.00000 -0.00002 -0.00002 2.01237 A14 2.16489 0.00000 0.00000 0.00001 0.00001 2.16491 A15 2.10576 0.00000 0.00000 0.00001 0.00001 2.10577 A16 2.08774 0.00000 0.00000 -0.00004 -0.00004 2.08770 A17 2.04567 0.00000 0.00000 0.00001 0.00001 2.04569 A18 1.58664 0.00000 0.00000 0.00009 0.00009 1.58672 A19 2.11557 0.00000 0.00000 0.00000 0.00000 2.11557 A20 1.70016 0.00000 0.00000 0.00008 0.00008 1.70025 A21 1.66698 0.00000 0.00000 -0.00008 -0.00008 1.66690 A22 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 A23 2.09724 0.00000 0.00000 0.00001 0.00001 2.09725 A24 2.11449 0.00000 0.00000 -0.00001 -0.00001 2.11449 A25 2.15854 0.00000 0.00000 0.00000 0.00000 2.15853 A26 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A27 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A28 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A29 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A30 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A31 1.80397 0.00000 0.00000 0.00002 0.00002 1.80399 A32 1.68415 0.00000 0.00000 0.00001 0.00001 1.68416 A33 2.24491 0.00000 0.00000 -0.00005 -0.00005 2.24486 A34 2.08080 0.00000 0.00000 -0.00003 -0.00003 2.08077 D1 -0.46916 0.00000 0.00000 -0.00008 -0.00008 -0.46924 D2 3.04727 0.00000 0.00000 -0.00001 -0.00001 3.04726 D3 1.15307 0.00000 0.00000 -0.00007 -0.00007 1.15301 D4 2.80843 0.00000 0.00000 -0.00004 -0.00004 2.80839 D5 0.04168 0.00000 0.00000 0.00003 0.00003 0.04170 D6 -1.85252 0.00000 0.00000 -0.00003 -0.00003 -1.85255 D7 -0.00410 0.00000 0.00000 0.00004 0.00004 -0.00406 D8 -2.98924 0.00000 0.00000 0.00004 0.00004 -2.98920 D9 3.00295 0.00000 0.00000 0.00001 0.00001 3.00296 D10 0.01781 0.00000 0.00000 0.00001 0.00001 0.01782 D11 0.41279 0.00000 0.00000 -0.00004 -0.00004 0.41275 D12 -2.72385 0.00000 0.00000 -0.00004 -0.00004 -2.72388 D13 -3.09130 0.00000 0.00000 -0.00011 -0.00011 -3.09140 D14 0.05525 0.00000 0.00000 -0.00010 -0.00010 0.05515 D15 -1.23067 0.00000 0.00000 0.00001 0.00001 -1.23066 D16 1.91588 0.00000 0.00000 0.00001 0.00001 1.91589 D17 1.23283 0.00000 0.00000 -0.00021 -0.00021 1.23262 D18 -1.07588 0.00000 0.00000 -0.00017 -0.00017 -1.07605 D19 -2.94996 0.00000 0.00000 -0.00022 -0.00022 -2.95018 D20 1.02452 0.00000 0.00000 -0.00018 -0.00018 1.02434 D21 -0.89567 0.00000 0.00000 -0.00021 -0.00021 -0.89588 D22 3.07881 0.00000 0.00000 -0.00017 -0.00017 3.07863 D23 0.07291 0.00000 0.00000 0.00018 0.00018 0.07309 D24 -3.05080 0.00000 0.00000 0.00019 0.00019 -3.05061 D25 -3.07374 0.00000 0.00000 0.00017 0.00017 -3.07357 D26 0.08574 0.00000 0.00000 0.00018 0.00018 0.08592 D27 3.13570 0.00000 0.00000 0.00001 0.00001 3.13571 D28 0.00740 0.00000 0.00000 0.00000 0.00000 0.00740 D29 -0.00053 0.00000 0.00000 0.00001 0.00001 -0.00051 D30 -3.12883 0.00000 0.00000 0.00001 0.00001 -3.12882 D31 -0.53448 0.00000 0.00000 -0.00021 -0.00021 -0.53469 D32 2.88160 0.00000 0.00000 -0.00011 -0.00011 2.88149 D33 1.19440 0.00000 0.00000 -0.00007 -0.00007 1.19432 D34 2.58989 0.00000 0.00000 -0.00022 -0.00022 2.58967 D35 -0.27722 0.00000 0.00000 -0.00012 -0.00012 -0.27734 D36 -1.96442 0.00000 0.00000 -0.00008 -0.00008 -1.96450 D37 -3.13330 0.00000 0.00000 0.00000 0.00000 -3.13331 D38 0.01140 0.00000 0.00000 0.00000 0.00000 0.01140 D39 0.02708 0.00000 0.00000 0.00001 0.00001 0.02709 D40 -3.11140 0.00000 0.00000 0.00002 0.00002 -3.11138 D41 0.51179 0.00000 0.00000 0.00010 0.00010 0.51189 D42 -2.78788 0.00000 0.00000 0.00010 0.00010 -2.78777 D43 -2.91553 0.00000 0.00000 0.00000 0.00000 -2.91553 D44 0.06798 0.00000 0.00000 0.00000 0.00000 0.06798 D45 -1.15147 0.00000 0.00000 -0.00004 -0.00004 -1.15151 D46 1.83205 0.00000 0.00000 -0.00004 -0.00004 1.83201 D47 -1.19664 0.00000 0.00000 -0.00020 -0.00020 -1.19683 D48 0.89835 0.00000 0.00000 -0.00022 -0.00022 0.89814 D49 3.03670 0.00000 0.00000 -0.00021 -0.00021 3.03648 D50 0.11384 0.00000 0.00000 0.00023 0.00023 0.11408 D51 -1.85610 0.00000 0.00000 0.00022 0.00022 -1.85587 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000707 0.001800 YES RMS Displacement 0.000145 0.001200 YES Predicted change in Energy=-1.825831D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.388 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4121 -DE/DX = 0.0 ! ! R3 R(1,8) 1.092 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4778 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0917 -DE/DX = 0.0 ! ! R6 R(2,17) 2.305 -DE/DX = 0.0 ! ! R7 R(3,4) 1.488 -DE/DX = 0.0 ! ! R8 R(3,10) 1.3414 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4885 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3399 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3885 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0915 -DE/DX = 0.0 ! ! R13 R(5,19) 1.9438 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0854 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0793 -DE/DX = 0.0 ! ! R16 R(10,15) 1.0793 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0808 -DE/DX = 0.0 ! ! R18 R(11,16) 1.0812 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4297 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4715 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.8069 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.4023 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.3356 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2288 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.9017 -DE/DX = 0.0 ! ! A6 A(1,2,17) 93.1009 -DE/DX = 0.0 ! ! A7 A(3,2,9) 116.4887 -DE/DX = 0.0 ! ! A8 A(3,2,17) 90.9812 -DE/DX = 0.0 ! ! A9 A(9,2,17) 104.366 -DE/DX = 0.0 ! ! A10 A(2,3,4) 115.2059 -DE/DX = 0.0 ! ! A11 A(2,3,10) 121.4618 -DE/DX = 0.0 ! ! A12 A(4,3,10) 123.3317 -DE/DX = 0.0 ! ! A13 A(3,4,5) 115.302 -DE/DX = 0.0 ! ! A14 A(3,4,11) 124.0392 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.6509 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.6189 -DE/DX = 0.0 ! ! A17 A(4,5,12) 117.2085 -DE/DX = 0.0 ! ! A18 A(4,5,19) 90.9075 -DE/DX = 0.0 ! ! A19 A(6,5,12) 121.213 -DE/DX = 0.0 ! ! A20 A(6,5,19) 97.4121 -DE/DX = 0.0 ! ! A21 A(12,5,19) 95.5111 -DE/DX = 0.0 ! ! A22 A(1,6,5) 118.0593 -DE/DX = 0.0 ! ! A23 A(1,6,13) 120.1632 -DE/DX = 0.0 ! ! A24 A(5,6,13) 121.1515 -DE/DX = 0.0 ! ! A25 A(3,10,7) 123.675 -DE/DX = 0.0 ! ! A26 A(3,10,15) 123.4098 -DE/DX = 0.0 ! ! A27 A(7,10,15) 112.9114 -DE/DX = 0.0 ! ! A28 A(4,11,14) 123.4457 -DE/DX = 0.0 ! ! A29 A(4,11,16) 123.517 -DE/DX = 0.0 ! ! A30 A(14,11,16) 113.0371 -DE/DX = 0.0 ! ! A31 A(2,17,18) 103.36 -DE/DX = 0.0 ! ! A32 A(2,17,19) 96.4945 -DE/DX = 0.0 ! ! A33 A(18,17,19) 128.6238 -DE/DX = 0.0 ! ! A34 A(5,19,17) 119.2209 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -26.8809 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 174.5955 -DE/DX = 0.0 ! ! D3 D(6,1,2,17) 66.0662 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) 160.9114 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) 2.3878 -DE/DX = 0.0 ! ! D6 D(8,1,2,17) -106.1415 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.235 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) -171.2708 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) 172.0561 -DE/DX = 0.0 ! ! D10 D(8,1,6,13) 1.0203 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 23.6512 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) -156.065 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) -177.1182 -DE/DX = 0.0 ! ! D14 D(9,2,3,10) 3.1656 -DE/DX = 0.0 ! ! D15 D(17,2,3,4) -70.512 -DE/DX = 0.0 ! ! D16 D(17,2,3,10) 109.7718 -DE/DX = 0.0 ! ! D17 D(1,2,17,18) 70.6357 -DE/DX = 0.0 ! ! D18 D(1,2,17,19) -61.6437 -DE/DX = 0.0 ! ! D19 D(3,2,17,18) -169.02 -DE/DX = 0.0 ! ! D20 D(3,2,17,19) 58.7006 -DE/DX = 0.0 ! ! D21 D(9,2,17,18) -51.318 -DE/DX = 0.0 ! ! D22 D(9,2,17,19) 176.4025 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) 4.1775 -DE/DX = 0.0 ! ! D24 D(2,3,4,11) -174.7979 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) -176.1122 -DE/DX = 0.0 ! ! D26 D(10,3,4,11) 4.9124 -DE/DX = 0.0 ! ! D27 D(2,3,10,7) 179.6626 -DE/DX = 0.0 ! ! D28 D(2,3,10,15) 0.4241 -DE/DX = 0.0 ! ! D29 D(4,3,10,7) -0.0301 -DE/DX = 0.0 ! ! D30 D(4,3,10,15) -179.2686 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) -30.6233 -DE/DX = 0.0 ! ! D32 D(3,4,5,12) 165.1035 -DE/DX = 0.0 ! ! D33 D(3,4,5,19) 68.4338 -DE/DX = 0.0 ! ! D34 D(11,4,5,6) 148.3897 -DE/DX = 0.0 ! ! D35 D(11,4,5,12) -15.8834 -DE/DX = 0.0 ! ! D36 D(11,4,5,19) -112.5531 -DE/DX = 0.0 ! ! D37 D(3,4,11,14) -179.525 -DE/DX = 0.0 ! ! D38 D(3,4,11,16) 0.6531 -DE/DX = 0.0 ! ! D39 D(5,4,11,14) 1.5517 -DE/DX = 0.0 ! ! D40 D(5,4,11,16) -178.2701 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) 29.3235 -DE/DX = 0.0 ! ! D42 D(4,5,6,13) -159.7336 -DE/DX = 0.0 ! ! D43 D(12,5,6,1) -167.0478 -DE/DX = 0.0 ! ! D44 D(12,5,6,13) 3.8952 -DE/DX = 0.0 ! ! D45 D(19,5,6,1) -65.9743 -DE/DX = 0.0 ! ! D46 D(19,5,6,13) 104.9686 -DE/DX = 0.0 ! ! D47 D(4,5,19,17) -68.5624 -DE/DX = 0.0 ! ! D48 D(6,5,19,17) 51.4718 -DE/DX = 0.0 ! ! D49 D(12,5,19,17) 173.9899 -DE/DX = 0.0 ! ! D50 D(2,17,19,5) 6.5227 -DE/DX = 0.0 ! ! D51 D(18,17,19,5) -106.3464 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-267|Freq|RPM6|ZDO|C8H8O2S1|EJR15|14-Dec-201 7|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||ex ercise3_ts_endo_berrypm6||0,1|C,-0.5607315754,-0.5331044391,1.69154950 82|C,-0.251871861,0.7190347869,1.1783687278|C,1.0011336405,0.924865326 4,0.4223324517|C,1.5737807108,-0.2991404142,-0.200496316|C,0.752106799 7,-1.5316161921,-0.053711168|C,-0.0490633015,-1.6926001415,1.068869976 2|H,2.4839079278,2.3265134932,-0.2152493412|H,-1.2955286719,-0.6360832 254,2.4927118018|H,-0.7163737096,1.6110079099,1.603172469|C,1.56768088 46,2.1366545318,0.3226821457|C,2.7516009467,-0.3353454692,-0.838217022 5|H,1.0027143671,-2.3779425748,-0.6958840276|H,-0.3969913128,-2.674357 7737,1.3742886635|H,3.1551487097,-1.228554809,-1.2937654317|H,1.159530 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THE TIME WITH WHICH WE HAVE TO DEAL IS OF THE ORDER OF TWO BILLION YEARS...GIVEN SO MUCH TIME, THE "IMPOSSIBLE" BECOMES POSSIBLE, THE POSSIBLE PROBABLE, THE PROBABLE VIRTUALLY CERTAIN. ONE HAS ONLY TO WAIT, TIME ITSELF PERFORMS THE MIRACLES. "ORIGIN OF LIFE" LECTURES, GEORGE WALD, 1954 Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 18:38:46 2017.