Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8116. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 21-Nov-2017 ****************************************** %nprocshared=6 Will use up to 6 processors via shared memory. %chk=\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\lqe_e x3_endo_ts_pm6.chk Default route: MaxDisk=10GB -------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------------------- 1/5=1,10=4,14=-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=4,14=-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=1,14=-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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.41353 0.07519 0. C -1.54355 0.40638 0.69751 C -1.75763 1.75353 1.22221 C -0.83357 2.74414 1.01775 H -2.34852 -1.62387 0.66992 H 0.19722 0.79817 -0.52253 C -2.51296 -0.62396 1.06961 C -2.89845 1.97492 2.10424 H -0.86696 3.68309 1.55778 C -3.76904 0.98292 2.40421 C -3.56911 -0.34921 1.8698 H -3.02615 2.98122 2.50404 H -4.62891 1.14822 3.04927 H -4.29521 -1.11604 2.13938 O 0.74428 1.90066 1.99013 O 0.81985 -0.58998 2.80057 S 1.05389 0.48791 1.90389 H -0.11286 2.73773 0.20654 H -0.21108 -0.94094 -0.3072 Add virtual bond connecting atoms O15 and C4 Dist= 3.85D+00. Add virtual bond connecting atoms O15 and H18 Dist= 4.06D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3686 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.0811 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.0807 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4615 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.4628 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.37 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.4589 calculate D2E/DX2 analytically ! ! R8 R(4,9) 1.0837 calculate D2E/DX2 analytically ! ! R9 R(4,15) 2.0363 calculate D2E/DX2 analytically ! ! R10 R(4,18) 1.0851 calculate D2E/DX2 analytically ! ! R11 R(5,7) 1.0893 calculate D2E/DX2 analytically ! ! R12 R(7,11) 1.3532 calculate D2E/DX2 analytically ! ! R13 R(8,10) 1.3535 calculate D2E/DX2 analytically ! ! R14 R(8,12) 1.0903 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.4492 calculate D2E/DX2 analytically ! ! R16 R(10,13) 1.0876 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0899 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.4489 calculate D2E/DX2 analytically ! ! R19 R(15,18) 2.1486 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4215 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 123.4316 calculate D2E/DX2 analytically ! ! A2 A(2,1,19) 121.8086 calculate D2E/DX2 analytically ! ! A3 A(6,1,19) 112.6795 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.8008 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 120.4215 calculate D2E/DX2 analytically ! ! A6 A(3,2,7) 117.4423 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.9385 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 118.1296 calculate D2E/DX2 analytically ! ! A9 A(4,3,8) 120.5249 calculate D2E/DX2 analytically ! ! A10 A(3,4,9) 122.0961 calculate D2E/DX2 analytically ! ! A11 A(3,4,15) 98.7346 calculate D2E/DX2 analytically ! ! A12 A(3,4,18) 123.7282 calculate D2E/DX2 analytically ! ! A13 A(9,4,15) 98.3262 calculate D2E/DX2 analytically ! ! A14 A(9,4,18) 113.4601 calculate D2E/DX2 analytically ! ! A15 A(2,7,5) 116.9472 calculate D2E/DX2 analytically ! ! A16 A(2,7,11) 121.6431 calculate D2E/DX2 analytically ! ! A17 A(5,7,11) 121.4093 calculate D2E/DX2 analytically ! ! A18 A(3,8,10) 121.718 calculate D2E/DX2 analytically ! ! A19 A(3,8,12) 116.9573 calculate D2E/DX2 analytically ! ! A20 A(10,8,12) 121.3212 calculate D2E/DX2 analytically ! ! A21 A(8,10,11) 120.215 calculate D2E/DX2 analytically ! ! A22 A(8,10,13) 121.9111 calculate D2E/DX2 analytically ! ! A23 A(11,10,13) 117.8731 calculate D2E/DX2 analytically ! ! A24 A(7,11,10) 120.8212 calculate D2E/DX2 analytically ! ! A25 A(7,11,14) 121.5575 calculate D2E/DX2 analytically ! ! A26 A(10,11,14) 117.6208 calculate D2E/DX2 analytically ! ! A27 A(4,15,17) 122.7556 calculate D2E/DX2 analytically ! ! A28 A(17,15,18) 114.5645 calculate D2E/DX2 analytically ! ! A29 A(15,17,16) 131.8094 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -23.4911 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) 163.3301 calculate D2E/DX2 analytically ! ! D3 D(19,1,2,3) 174.1199 calculate D2E/DX2 analytically ! ! D4 D(19,1,2,7) 0.9411 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) 0.8167 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,8) -171.8981 calculate D2E/DX2 analytically ! ! D7 D(7,2,3,4) 174.1897 calculate D2E/DX2 analytically ! ! D8 D(7,2,3,8) 1.4749 calculate D2E/DX2 analytically ! ! D9 D(1,2,7,5) -6.8373 calculate D2E/DX2 analytically ! ! D10 D(1,2,7,11) 173.3843 calculate D2E/DX2 analytically ! ! D11 D(3,2,7,5) 179.6937 calculate D2E/DX2 analytically ! ! D12 D(3,2,7,11) -0.0848 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,9) -167.3208 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,15) -61.698 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,18) 23.0124 calculate D2E/DX2 analytically ! ! D16 D(8,3,4,9) 5.2198 calculate D2E/DX2 analytically ! ! D17 D(8,3,4,15) 110.8426 calculate D2E/DX2 analytically ! ! D18 D(8,3,4,18) -164.447 calculate D2E/DX2 analytically ! ! D19 D(2,3,8,10) -2.1188 calculate D2E/DX2 analytically ! ! D20 D(2,3,8,12) 178.5504 calculate D2E/DX2 analytically ! ! D21 D(4,3,8,10) -174.8649 calculate D2E/DX2 analytically ! ! D22 D(4,3,8,12) 5.8043 calculate D2E/DX2 analytically ! ! D23 D(3,4,15,17) 40.2747 calculate D2E/DX2 analytically ! ! D24 D(9,4,15,17) 164.7316 calculate D2E/DX2 analytically ! ! D25 D(2,7,11,10) -0.7861 calculate D2E/DX2 analytically ! ! D26 D(2,7,11,14) 179.4786 calculate D2E/DX2 analytically ! ! D27 D(5,7,11,10) 179.4453 calculate D2E/DX2 analytically ! ! D28 D(5,7,11,14) -0.29 calculate D2E/DX2 analytically ! ! D29 D(3,8,10,11) 1.2933 calculate D2E/DX2 analytically ! ! D30 D(3,8,10,13) -179.0579 calculate D2E/DX2 analytically ! ! D31 D(12,8,10,11) -179.4051 calculate D2E/DX2 analytically ! ! D32 D(12,8,10,13) 0.2438 calculate D2E/DX2 analytically ! ! D33 D(8,10,11,7) 0.1911 calculate D2E/DX2 analytically ! ! D34 D(8,10,11,14) 179.9366 calculate D2E/DX2 analytically ! ! D35 D(13,10,11,7) -179.4717 calculate D2E/DX2 analytically ! ! D36 D(13,10,11,14) 0.2738 calculate D2E/DX2 analytically ! ! D37 D(4,15,17,16) -101.6923 calculate D2E/DX2 analytically ! ! D38 D(18,15,17,16) -134.6272 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.413534 0.075188 0.000000 2 6 0 -1.543552 0.406383 0.697509 3 6 0 -1.757626 1.753527 1.222205 4 6 0 -0.833573 2.744139 1.017752 5 1 0 -2.348516 -1.623873 0.669920 6 1 0 0.197217 0.798171 -0.522532 7 6 0 -2.512959 -0.623956 1.069613 8 6 0 -2.898450 1.974916 2.104237 9 1 0 -0.866962 3.683090 1.557781 10 6 0 -3.769038 0.982921 2.404209 11 6 0 -3.569107 -0.349210 1.869802 12 1 0 -3.026153 2.981222 2.504035 13 1 0 -4.628908 1.148223 3.049266 14 1 0 -4.295207 -1.116041 2.139385 15 8 0 0.744279 1.900663 1.990130 16 8 0 0.819848 -0.589977 2.800569 17 16 0 1.053892 0.487906 1.903893 18 1 0 -0.112861 2.737731 0.206542 19 1 0 -0.211082 -0.940936 -0.307195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368631 0.000000 3 C 2.473295 1.461482 0.000000 4 C 2.887135 2.464088 1.370032 0.000000 5 H 2.660781 2.184186 3.472895 4.636331 0.000000 6 H 1.081092 2.161544 2.788947 2.687340 3.710660 7 C 2.457735 1.462809 2.499247 3.763920 1.089325 8 C 3.769826 2.504981 1.458929 2.456801 3.912924 9 H 3.955911 3.454656 2.151536 1.083686 5.580964 10 C 4.226536 2.863217 2.456979 3.693387 3.438170 11 C 3.692413 2.459281 2.849973 4.216390 2.134086 12 H 4.641229 3.477274 2.181624 2.659446 5.003006 13 H 5.312138 3.949748 3.456704 4.591140 4.306506 14 H 4.589486 3.459536 3.938903 5.304900 2.491350 15 O 2.938283 3.022898 2.621238 2.036317 4.871416 16 O 3.131591 3.316814 3.824476 4.126568 3.955646 17 S 2.438951 2.865087 3.157709 3.072191 4.190308 18 H 2.687415 2.779048 2.169212 1.085140 4.923054 19 H 1.080677 2.144802 3.462801 3.965193 2.447403 6 7 8 9 10 6 H 0.000000 7 C 3.449989 0.000000 8 C 4.227032 2.823683 0.000000 9 H 3.712538 4.636622 2.709874 0.000000 10 C 4.932659 2.437403 1.353499 4.053319 0.000000 11 C 4.607053 1.353232 2.430289 4.863989 1.449185 12 H 4.931119 3.913853 1.090320 2.459699 2.134256 13 H 6.014296 3.396599 2.137986 4.775177 1.087566 14 H 5.561644 2.136110 3.392076 5.926448 2.180052 15 O 2.797898 4.222636 3.645272 2.441325 4.624256 16 O 3.654808 3.755658 4.570481 4.759091 4.867133 17 S 2.591852 3.828144 4.227569 3.744152 4.874014 18 H 2.095135 4.219751 3.455812 1.813345 4.612670 19 H 1.799325 2.700873 4.641028 5.028909 4.869496 11 12 13 14 15 11 C 0.000000 12 H 3.433486 0.000000 13 H 2.180967 2.495193 0.000000 14 H 1.089920 4.304768 2.462952 0.000000 15 O 4.866385 3.955738 5.528026 5.875304 0.000000 16 O 4.493019 5.256721 5.724695 5.184370 2.620269 17 S 4.698302 4.819083 5.834562 5.589362 1.448855 18 H 4.923543 3.718203 5.567971 6.006618 2.148618 19 H 4.045465 5.586677 5.928541 4.764084 3.776917 16 17 18 19 16 O 0.000000 17 S 1.421491 0.000000 18 H 4.321176 3.050250 0.000000 19 H 3.293051 2.920729 3.715665 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 -0.605832 -0.694619 1.595421 2 6 0 0.524186 -0.363424 0.897912 3 6 0 0.738260 0.983720 0.373216 4 6 0 -0.185793 1.974332 0.577669 5 1 0 1.329150 -2.393680 0.925501 6 1 0 -1.216583 0.028364 2.117953 7 6 0 1.493593 -1.393763 0.525808 8 6 0 1.879084 1.205109 -0.508816 9 1 0 -0.152404 2.913283 0.037640 10 6 0 2.749672 0.213114 -0.808788 11 6 0 2.549741 -1.119017 -0.274381 12 1 0 2.006787 2.211415 -0.908614 13 1 0 3.609542 0.378416 -1.453845 14 1 0 3.275841 -1.885848 -0.543964 15 8 0 -1.763645 1.130856 -0.394709 16 8 0 -1.839214 -1.359784 -1.205148 17 16 0 -2.073258 -0.281901 -0.308472 18 1 0 -0.906505 1.967924 1.388879 19 1 0 -0.808284 -1.710743 1.902616 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6406757 0.8018863 0.6910473 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.6713072389 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) = -0.481108279774E-02 A.U. after 22 cycles NFock= 21 Conv=0.83D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.42D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.26D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.88D-04 Max=4.81D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.17D-05 Max=7.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.90D-05 Max=3.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.18D-06 Max=1.02D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.10D-06 Max=1.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.87D-07 Max=4.89D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.26D-07 Max=1.23D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=2.49D-08 Max=2.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.19D-09 Max=4.64D-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 -- -1.17154 -1.09840 -1.08652 -1.01351 -0.98709 Alpha occ. eigenvalues -- -0.90064 -0.84309 -0.77043 -0.74826 -0.71359 Alpha occ. eigenvalues -- -0.63080 -0.60875 -0.58924 -0.56660 -0.54540 Alpha occ. eigenvalues -- -0.53625 -0.52470 -0.51821 -0.50911 -0.49380 Alpha occ. eigenvalues -- -0.47863 -0.45247 -0.44386 -0.43168 -0.42745 Alpha occ. eigenvalues -- -0.39726 -0.37635 -0.34345 -0.30911 Alpha virt. eigenvalues -- -0.02980 -0.01373 0.01929 0.03425 0.04538 Alpha virt. eigenvalues -- 0.09515 0.10394 0.14379 0.14595 0.16176 Alpha virt. eigenvalues -- 0.17208 0.18558 0.19065 0.19636 0.20965 Alpha virt. eigenvalues -- 0.21061 0.21449 0.21659 0.21750 0.22591 Alpha virt. eigenvalues -- 0.22772 0.22915 0.23653 0.28329 0.29298 Alpha virt. eigenvalues -- 0.29824 0.30475 0.33460 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.523950 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.812596 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.152251 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.096651 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.840013 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.830586 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.241338 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.077768 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.853317 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.211218 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.062663 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857891 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 0.847426 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.858405 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.626523 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.602330 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.824534 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851527 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.829014 Mulliken charges: 1 1 C -0.523950 2 C 0.187404 3 C -0.152251 4 C -0.096651 5 H 0.159987 6 H 0.169414 7 C -0.241338 8 C -0.077768 9 H 0.146683 10 C -0.211218 11 C -0.062663 12 H 0.142109 13 H 0.152574 14 H 0.141595 15 O -0.626523 16 O -0.602330 17 S 1.175466 18 H 0.148473 19 H 0.170986 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.183550 2 C 0.187404 3 C -0.152251 4 C 0.198506 7 C -0.081351 8 C 0.064341 10 C -0.058644 11 C 0.078932 15 O -0.626523 16 O -0.602330 17 S 1.175466 APT charges: 1 1 C -0.523950 2 C 0.187404 3 C -0.152251 4 C -0.096651 5 H 0.159987 6 H 0.169414 7 C -0.241338 8 C -0.077768 9 H 0.146683 10 C -0.211218 11 C -0.062663 12 H 0.142109 13 H 0.152574 14 H 0.141595 15 O -0.626523 16 O -0.602330 17 S 1.175466 18 H 0.148473 19 H 0.170986 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.183550 2 C 0.187404 3 C -0.152251 4 C 0.198506 7 C -0.081351 8 C 0.064341 10 C -0.058644 11 C 0.078932 15 O -0.626523 16 O -0.602330 17 S 1.175466 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0148 Y= 1.3998 Z= 2.1675 Tot= 2.5803 N-N= 3.406713072389D+02 E-N=-6.099231860749D+02 KE=-3.439669951825D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 96.544 -5.263 122.270 -20.277 2.342 53.068 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 0.002011360 0.000580778 0.002646991 2 6 0.000000516 -0.000016288 -0.000006504 3 6 -0.000003381 0.000001534 0.000000278 4 6 -0.002652233 0.001383124 -0.001620099 5 1 0.000003269 -0.000000685 0.000005858 6 1 0.000007760 -0.000001369 0.000007925 7 6 -0.000006638 0.000006043 -0.000000068 8 6 0.000004590 -0.000001288 -0.000005494 9 1 0.000017820 0.000003361 -0.000004162 10 6 -0.000003587 0.000008959 0.000004411 11 6 0.000011439 0.000000859 -0.000009282 12 1 0.000002273 -0.000003129 0.000005374 13 1 0.000003147 -0.000000253 -0.000006657 14 1 0.000000694 -0.000001406 0.000002110 15 8 0.002640316 -0.001452784 0.001623935 16 8 -0.000004553 -0.000024471 0.000016276 17 16 -0.002026929 -0.000500681 -0.002641377 18 1 -0.000005845 0.000019525 -0.000008532 19 1 -0.000000018 -0.000001828 -0.000010983 ------------------------------------------------------------------- Cartesian Forces: Max 0.002652233 RMS 0.000898531 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006906970 RMS 0.001639759 Search for a saddle point. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.05055 0.00599 0.00744 0.00859 0.01084 Eigenvalues --- 0.01569 0.01696 0.01949 0.02249 0.02305 Eigenvalues --- 0.02468 0.02549 0.02836 0.03036 0.03293 Eigenvalues --- 0.03497 0.06112 0.07130 0.07851 0.08509 Eigenvalues --- 0.09234 0.10318 0.10751 0.10940 0.11155 Eigenvalues --- 0.11230 0.13343 0.14791 0.14912 0.16449 Eigenvalues --- 0.18268 0.20846 0.24437 0.26256 0.26279 Eigenvalues --- 0.26812 0.27212 0.27453 0.27915 0.28055 Eigenvalues --- 0.28740 0.40164 0.40932 0.42586 0.45344 Eigenvalues --- 0.48736 0.56205 0.64312 0.67818 0.70670 Eigenvalues --- 0.78714 Eigenvectors required to have negative eigenvalues: R9 D1 D15 D18 D2 1 0.67009 0.31595 -0.29874 -0.24713 0.24166 R19 R18 A29 R1 R4 1 0.17008 -0.16972 0.14185 -0.13154 0.11392 RFO step: Lambda0=2.182082223D-04 Lambda=-1.49694818D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04453477 RMS(Int)= 0.00079077 Iteration 2 RMS(Cart)= 0.00106620 RMS(Int)= 0.00018297 Iteration 3 RMS(Cart)= 0.00000142 RMS(Int)= 0.00018297 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018297 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58634 0.00018 0.00000 0.00882 0.00882 2.59516 R2 2.04297 0.00000 0.00000 0.00487 0.00487 2.04784 R3 2.04218 0.00000 0.00000 0.00337 0.00337 2.04555 R4 2.76180 -0.00152 0.00000 -0.00031 -0.00031 2.76149 R5 2.76431 -0.00015 0.00000 -0.00334 -0.00334 2.76097 R6 2.58898 -0.00139 0.00000 -0.00554 -0.00554 2.58345 R7 2.75698 -0.00020 0.00000 0.00259 0.00259 2.75956 R8 2.04787 0.00000 0.00000 -0.00131 -0.00131 2.04656 R9 3.84808 0.00081 0.00000 0.14724 0.14725 3.99533 R10 2.05062 -0.00027 0.00000 -0.00159 -0.00149 2.04913 R11 2.05853 0.00000 0.00000 0.00058 0.00058 2.05911 R12 2.55724 0.00019 0.00000 0.00094 0.00094 2.55818 R13 2.55774 0.00015 0.00000 -0.00046 -0.00047 2.55728 R14 2.06041 0.00000 0.00000 0.00012 0.00012 2.06052 R15 2.73856 0.00035 0.00000 -0.00030 -0.00030 2.73826 R16 2.05520 -0.00001 0.00000 0.00056 0.00056 2.05576 R17 2.05965 0.00000 0.00000 0.00037 0.00037 2.06002 R18 2.73794 0.00023 0.00000 0.00314 0.00314 2.74108 R19 4.06030 0.00014 0.00000 0.02359 0.02352 4.08382 R20 2.68623 0.00003 0.00000 0.00777 0.00777 2.69400 A1 2.15429 0.00000 0.00000 -0.00933 -0.01004 2.14424 A2 2.12596 0.00000 0.00000 -0.00624 -0.00696 2.11900 A3 1.96663 -0.00001 0.00000 -0.00201 -0.00277 1.96386 A4 2.12582 -0.00195 0.00000 -0.00324 -0.00325 2.12258 A5 2.10175 0.00152 0.00000 0.00023 0.00022 2.10197 A6 2.04976 0.00031 0.00000 0.00206 0.00205 2.05181 A7 2.11077 -0.00370 0.00000 0.00214 0.00214 2.11292 A8 2.06175 0.00062 0.00000 -0.00149 -0.00149 2.06026 A9 2.10356 0.00298 0.00000 -0.00038 -0.00038 2.10317 A10 2.13098 0.00048 0.00000 0.00309 0.00291 2.13389 A11 1.72324 -0.00691 0.00000 -0.02484 -0.02479 1.69846 A12 2.15946 0.00091 0.00000 0.00667 0.00608 2.16555 A13 1.71612 0.00567 0.00000 0.03536 0.03541 1.75152 A14 1.98025 -0.00104 0.00000 -0.00225 -0.00263 1.97762 A15 2.04111 0.00022 0.00000 0.00117 0.00117 2.04228 A16 2.12307 -0.00044 0.00000 -0.00045 -0.00045 2.12262 A17 2.11899 0.00022 0.00000 -0.00071 -0.00072 2.11828 A18 2.12438 -0.00055 0.00000 -0.00031 -0.00031 2.12407 A19 2.04129 0.00028 0.00000 -0.00044 -0.00044 2.04085 A20 2.11745 0.00027 0.00000 0.00076 0.00076 2.11822 A21 2.09815 0.00000 0.00000 0.00036 0.00036 2.09850 A22 2.12775 0.00000 0.00000 -0.00028 -0.00028 2.12747 A23 2.05727 0.00000 0.00000 -0.00008 -0.00008 2.05719 A24 2.10873 0.00004 0.00000 -0.00006 -0.00006 2.10866 A25 2.12158 -0.00002 0.00000 -0.00039 -0.00039 2.12119 A26 2.05287 -0.00002 0.00000 0.00045 0.00045 2.05332 A27 2.14249 -0.00554 0.00000 -0.02569 -0.02611 2.11638 A28 1.99953 -0.00385 0.00000 -0.01383 -0.01329 1.98624 A29 2.30051 0.00001 0.00000 -0.02131 -0.02131 2.27920 D1 -0.41000 -0.00056 0.00000 -0.05644 -0.05633 -0.46632 D2 2.85065 0.00058 0.00000 -0.04705 -0.04695 2.80370 D3 3.03897 -0.00056 0.00000 0.01654 0.01644 3.05540 D4 0.01643 0.00058 0.00000 0.02593 0.02582 0.04224 D5 0.01425 0.00118 0.00000 0.00524 0.00524 0.01949 D6 -3.00019 0.00189 0.00000 0.00284 0.00284 -2.99735 D7 3.04018 0.00016 0.00000 -0.00399 -0.00399 3.03620 D8 0.02574 0.00087 0.00000 -0.00639 -0.00639 0.01935 D9 -0.11933 -0.00113 0.00000 -0.00229 -0.00230 -0.12163 D10 3.02613 -0.00147 0.00000 -0.00427 -0.00428 3.02185 D11 3.13625 0.00011 0.00000 0.00705 0.00706 -3.13988 D12 -0.00148 -0.00023 0.00000 0.00507 0.00508 0.00360 D13 -2.92030 0.00285 0.00000 0.01884 0.01885 -2.90145 D14 -1.07683 0.00517 0.00000 0.04602 0.04599 -1.03084 D15 0.40164 0.00042 0.00000 -0.03472 -0.03471 0.36693 D16 0.09110 0.00194 0.00000 0.02122 0.02124 0.11234 D17 1.93457 0.00426 0.00000 0.04840 0.04838 1.98295 D18 -2.87014 -0.00049 0.00000 -0.03234 -0.03233 -2.90247 D19 -0.03698 -0.00096 0.00000 0.00393 0.00392 -0.03306 D20 3.11629 -0.00062 0.00000 0.00270 0.00270 3.11899 D21 -3.05197 0.00025 0.00000 0.00135 0.00134 -3.05063 D22 0.10130 0.00059 0.00000 0.00012 0.00012 0.10142 D23 0.70293 -0.00010 0.00000 -0.00432 -0.00393 0.69900 D24 2.87511 0.00008 0.00000 0.00204 0.00185 2.87696 D25 -0.01372 -0.00036 0.00000 -0.00097 -0.00097 -0.01469 D26 3.13249 0.00008 0.00000 -0.00027 -0.00027 3.13222 D27 3.13191 -0.00071 0.00000 -0.00305 -0.00305 3.12887 D28 -0.00506 -0.00027 0.00000 -0.00235 -0.00235 -0.00741 D29 0.02257 0.00037 0.00000 0.00029 0.00029 0.02286 D30 -3.12515 0.00031 0.00000 -0.00122 -0.00122 -3.12637 D31 -3.13121 0.00002 0.00000 0.00156 0.00156 -3.12965 D32 0.00425 -0.00004 0.00000 0.00005 0.00005 0.00430 D33 0.00334 0.00029 0.00000 -0.00185 -0.00185 0.00149 D34 3.14049 -0.00013 0.00000 -0.00253 -0.00252 3.13796 D35 -3.13237 0.00035 0.00000 -0.00040 -0.00040 -3.13277 D36 0.00478 -0.00007 0.00000 -0.00107 -0.00107 0.00371 D37 -1.77487 -0.00057 0.00000 -0.01069 -0.01086 -1.78572 D38 -2.34969 0.00057 0.00000 0.00257 0.00273 -2.34696 Item Value Threshold Converged? Maximum Force 0.006907 0.000450 NO RMS Force 0.001640 0.000300 NO Maximum Displacement 0.146274 0.001800 NO RMS Displacement 0.045080 0.001200 NO Predicted change in Energy=-6.657000D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.385071 0.093394 0.038229 2 6 0 -1.532930 0.419302 0.718045 3 6 0 -1.766777 1.770579 1.222842 4 6 0 -0.855857 2.768606 1.015158 5 1 0 -2.304570 -1.623420 0.717612 6 1 0 0.191305 0.818706 -0.523958 7 6 0 -2.488362 -0.618850 1.097557 8 6 0 -2.921117 1.989314 2.090091 9 1 0 -0.893972 3.707374 1.553804 10 6 0 -3.780599 0.989683 2.395580 11 6 0 -3.556244 -0.347337 1.884003 12 1 0 -3.066098 2.999559 2.473911 13 1 0 -4.649236 1.152294 3.029989 14 1 0 -4.273035 -1.121148 2.159278 15 8 0 0.782049 1.843135 1.979919 16 8 0 0.776537 -0.661796 2.723164 17 16 0 1.036392 0.422483 1.834819 18 1 0 -0.105645 2.753221 0.232365 19 1 0 -0.179060 -0.925014 -0.265287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373297 0.000000 3 C 2.474948 1.461320 0.000000 4 C 2.886657 2.462912 1.367101 0.000000 5 H 2.663360 2.183607 3.473285 4.634349 0.000000 6 H 1.083670 2.162193 2.791318 2.695837 3.706058 7 C 2.460345 1.461040 2.499151 3.761213 1.089632 8 C 3.773086 2.504897 1.460297 2.455214 3.913524 9 H 3.951809 3.452271 2.149999 1.082994 5.577308 10 C 4.229663 2.862075 2.457762 3.691104 3.438393 11 C 3.695600 2.457843 2.850420 4.213797 2.134372 12 H 4.643947 3.477268 2.182613 2.658282 5.003643 13 H 5.315543 3.948889 3.457835 4.589306 4.306870 14 H 4.592409 3.458080 3.939585 5.302481 2.491091 15 O 2.862503 2.996457 2.659877 2.114237 4.810160 16 O 3.021344 3.243904 3.825684 4.165292 3.800023 17 S 2.314431 2.801537 3.170116 3.123579 4.073805 18 H 2.681500 2.778525 2.169329 1.084352 4.921963 19 H 1.082460 2.146414 3.464333 3.967421 2.443697 6 7 8 9 10 6 H 0.000000 7 C 3.446228 0.000000 8 C 4.229745 2.823991 0.000000 9 H 3.720124 4.633191 2.710839 0.000000 10 C 4.932439 2.437647 1.353253 4.053029 0.000000 11 C 4.604569 1.353732 2.430184 4.861831 1.449024 12 H 4.934978 3.914207 1.090381 2.462870 2.134537 13 H 6.014370 3.397149 2.137850 4.775935 1.087863 14 H 5.558158 2.136496 3.392262 5.924465 2.180353 15 O 2.769086 4.187544 3.707688 2.542835 4.660355 16 O 3.616377 3.647466 4.593671 4.821581 4.858208 17 S 2.536729 3.748575 4.264036 3.820443 4.882578 18 H 2.098225 4.218620 3.458552 1.810544 4.614634 19 H 1.801289 2.698880 4.643274 5.027844 4.870048 11 12 13 14 15 11 C 0.000000 12 H 3.433649 0.000000 13 H 2.181011 2.495583 0.000000 14 H 1.090114 4.305335 2.463372 0.000000 15 O 4.860880 4.048405 5.574833 5.862851 0.000000 16 O 4.424484 5.313519 5.729230 5.101681 2.612876 17 S 4.656967 4.886735 5.855545 5.538780 1.450516 18 H 4.924226 3.721490 5.570806 6.007567 2.161065 19 H 4.044568 5.589317 5.929294 4.762102 3.691522 16 17 18 19 16 O 0.000000 17 S 1.425602 0.000000 18 H 4.317947 3.050319 0.000000 19 H 3.148538 2.775521 3.712474 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 -0.687120 -0.605976 1.543774 2 6 0 0.483257 -0.329560 0.880632 3 6 0 0.767169 1.002282 0.350494 4 6 0 -0.117669 2.031047 0.516827 5 1 0 1.193720 -2.393416 0.942949 6 1 0 -1.252807 0.148670 2.077485 7 6 0 1.414819 -1.403694 0.544374 8 6 0 1.944583 1.167081 -0.497448 9 1 0 -0.040941 2.955607 -0.041903 10 6 0 2.779922 0.135957 -0.762566 11 6 0 2.505783 -1.181758 -0.225776 12 1 0 2.127140 2.163519 -0.900827 13 1 0 3.665498 0.258404 -1.382411 14 1 0 3.204627 -1.982348 -0.468720 15 8 0 -1.762753 1.131826 -0.460466 16 8 0 -1.816807 -1.388694 -1.146891 17 16 0 -2.062026 -0.277051 -0.288719 18 1 0 -0.883487 2.055689 1.284118 19 1 0 -0.929308 -1.610644 1.865810 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6574415 0.8131465 0.6893036 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1570186126 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: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\lqe_ex3_endo_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999801 0.016279 0.006084 0.009776 Ang= 2.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.538533297504E-02 A.U. after 16 cycles NFock= 15 Conv=0.50D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000687866 -0.000349178 -0.000323214 2 6 -0.001302608 0.000332414 0.000379739 3 6 -0.000478529 -0.000641988 0.000072212 4 6 0.000484791 0.000210213 0.000096943 5 1 0.000006373 -0.000013426 0.000014165 6 1 -0.000159137 0.000153725 -0.000438365 7 6 0.000187480 0.000139743 -0.000194167 8 6 0.000145679 0.000063393 -0.000162113 9 1 -0.000151180 0.000191230 -0.000065613 10 6 -0.000053726 -0.000171608 -0.000008856 11 6 -0.000112458 0.000136251 0.000119857 12 1 -0.000002920 -0.000000584 -0.000000767 13 1 0.000003147 0.000000519 0.000000242 14 1 0.000001622 -0.000005491 0.000002634 15 8 0.000127629 0.000565683 0.000234086 16 8 -0.000069268 -0.000277808 0.000322745 17 16 0.000994469 -0.000102965 0.000587207 18 1 -0.000044917 0.000036587 -0.000125922 19 1 -0.000264315 -0.000266710 -0.000510813 ------------------------------------------------------------------- Cartesian Forces: Max 0.001302608 RMS 0.000336545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003426105 RMS 0.000734214 Search for a saddle point. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.05736 0.00600 0.00742 0.00858 0.01084 Eigenvalues --- 0.01571 0.01685 0.01933 0.02255 0.02306 Eigenvalues --- 0.02506 0.02571 0.02828 0.03036 0.03245 Eigenvalues --- 0.03497 0.06107 0.07171 0.07903 0.08499 Eigenvalues --- 0.09240 0.10319 0.10752 0.10940 0.11155 Eigenvalues --- 0.11230 0.13342 0.14792 0.14925 0.16453 Eigenvalues --- 0.18303 0.21421 0.24593 0.26256 0.26286 Eigenvalues --- 0.26814 0.27207 0.27464 0.27917 0.28055 Eigenvalues --- 0.28869 0.40183 0.40987 0.42709 0.45343 Eigenvalues --- 0.48847 0.56460 0.64312 0.67820 0.70690 Eigenvalues --- 0.79166 Eigenvectors required to have negative eigenvalues: R9 D15 D1 D18 D2 1 0.72450 -0.30487 0.25398 -0.24844 0.18725 R19 R18 R1 A29 R6 1 0.17516 -0.16526 -0.12471 0.12060 -0.11177 RFO step: Lambda0=5.565092570D-05 Lambda=-1.10814735D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00855206 RMS(Int)= 0.00003038 Iteration 2 RMS(Cart)= 0.00004350 RMS(Int)= 0.00000997 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000997 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59516 0.00096 0.00000 0.00193 0.00193 2.59709 R2 2.04784 0.00025 0.00000 -0.00002 -0.00002 2.04782 R3 2.04555 0.00034 0.00000 0.00045 0.00045 2.04600 R4 2.76149 0.00034 0.00000 -0.00231 -0.00231 2.75918 R5 2.76097 -0.00013 0.00000 -0.00097 -0.00097 2.76000 R6 2.58345 0.00119 0.00000 0.00318 0.00318 2.58663 R7 2.75956 -0.00005 0.00000 -0.00156 -0.00156 2.75801 R8 2.04656 0.00014 0.00000 0.00064 0.00064 2.04720 R9 3.99533 0.00109 0.00000 -0.02832 -0.02832 3.96701 R10 2.04913 0.00010 0.00000 0.00050 0.00051 2.04964 R11 2.05911 0.00001 0.00000 -0.00009 -0.00009 2.05901 R12 2.55818 0.00004 0.00000 0.00064 0.00064 2.55882 R13 2.55728 0.00002 0.00000 0.00076 0.00076 2.55804 R14 2.06052 0.00000 0.00000 -0.00003 -0.00003 2.06049 R15 2.73826 -0.00028 0.00000 -0.00086 -0.00086 2.73739 R16 2.05576 0.00000 0.00000 -0.00012 -0.00012 2.05565 R17 2.06002 0.00000 0.00000 -0.00001 -0.00001 2.06001 R18 2.74108 0.00044 0.00000 0.00303 0.00303 2.74411 R19 4.08382 0.00014 0.00000 -0.00245 -0.00244 4.08138 R20 2.69400 0.00043 0.00000 0.00047 0.00047 2.69446 A1 2.14424 -0.00016 0.00000 -0.00119 -0.00121 2.14303 A2 2.11900 -0.00015 0.00000 -0.00148 -0.00150 2.11750 A3 1.96386 0.00005 0.00000 -0.00078 -0.00080 1.96306 A4 2.12258 0.00072 0.00000 -0.00078 -0.00078 2.12180 A5 2.10197 -0.00060 0.00000 0.00051 0.00051 2.10248 A6 2.05181 -0.00006 0.00000 0.00026 0.00026 2.05207 A7 2.11292 0.00155 0.00000 -0.00087 -0.00087 2.11204 A8 2.06026 -0.00023 0.00000 0.00083 0.00083 2.06109 A9 2.10317 -0.00127 0.00000 0.00020 0.00020 2.10337 A10 2.13389 -0.00026 0.00000 -0.00095 -0.00097 2.13292 A11 1.69846 0.00343 0.00000 0.00738 0.00739 1.70585 A12 2.16555 -0.00032 0.00000 -0.00185 -0.00190 2.16364 A13 1.75152 -0.00238 0.00000 -0.00507 -0.00507 1.74646 A14 1.97762 0.00046 0.00000 0.00113 0.00109 1.97871 A15 2.04228 -0.00008 0.00000 0.00051 0.00051 2.04279 A16 2.12262 0.00017 0.00000 -0.00040 -0.00040 2.12222 A17 2.11828 -0.00009 0.00000 -0.00011 -0.00011 2.11817 A18 2.12407 0.00023 0.00000 -0.00042 -0.00042 2.12365 A19 2.04085 -0.00011 0.00000 0.00070 0.00070 2.04155 A20 2.11822 -0.00012 0.00000 -0.00028 -0.00028 2.11794 A21 2.09850 -0.00005 0.00000 -0.00027 -0.00027 2.09823 A22 2.12747 0.00002 0.00000 -0.00017 -0.00017 2.12729 A23 2.05719 0.00002 0.00000 0.00045 0.00045 2.05764 A24 2.10866 -0.00005 0.00000 -0.00002 -0.00002 2.10864 A25 2.12119 0.00002 0.00000 -0.00028 -0.00028 2.12091 A26 2.05332 0.00003 0.00000 0.00030 0.00030 2.05362 A27 2.11638 0.00221 0.00000 0.00161 0.00159 2.11797 A28 1.98624 0.00150 0.00000 -0.00023 -0.00020 1.98604 A29 2.27920 -0.00017 0.00000 -0.00238 -0.00238 2.27682 D1 -0.46632 -0.00011 0.00000 -0.00587 -0.00587 -0.47220 D2 2.80370 -0.00062 0.00000 -0.00585 -0.00585 2.79785 D3 3.05540 0.00072 0.00000 0.00558 0.00557 3.06098 D4 0.04224 0.00021 0.00000 0.00560 0.00560 0.04784 D5 0.01949 -0.00045 0.00000 0.00237 0.00237 0.02186 D6 -2.99735 -0.00081 0.00000 0.00096 0.00096 -2.99639 D7 3.03620 0.00001 0.00000 0.00237 0.00237 3.03856 D8 0.01935 -0.00035 0.00000 0.00096 0.00096 0.02031 D9 -0.12163 0.00050 0.00000 -0.00005 -0.00005 -0.12168 D10 3.02185 0.00062 0.00000 -0.00048 -0.00048 3.02137 D11 -3.13988 -0.00005 0.00000 0.00005 0.00005 -3.13983 D12 0.00360 0.00007 0.00000 -0.00038 -0.00038 0.00322 D13 -2.90145 -0.00139 0.00000 -0.00532 -0.00531 -2.90676 D14 -1.03084 -0.00200 0.00000 -0.00668 -0.00668 -1.03752 D15 0.36693 -0.00024 0.00000 0.01181 0.01180 0.37873 D16 0.11234 -0.00094 0.00000 -0.00383 -0.00383 0.10852 D17 1.98295 -0.00155 0.00000 -0.00520 -0.00519 1.97776 D18 -2.90247 0.00021 0.00000 0.01330 0.01329 -2.88918 D19 -0.03306 0.00041 0.00000 -0.00111 -0.00111 -0.03417 D20 3.11899 0.00027 0.00000 -0.00078 -0.00078 3.11821 D21 -3.05063 -0.00016 0.00000 -0.00243 -0.00243 -3.05306 D22 0.10142 -0.00029 0.00000 -0.00210 -0.00210 0.09932 D23 0.69900 -0.00009 0.00000 -0.00110 -0.00108 0.69792 D24 2.87696 0.00002 0.00000 -0.00124 -0.00125 2.87571 D25 -0.01469 0.00017 0.00000 -0.00010 -0.00010 -0.01479 D26 3.13222 -0.00002 0.00000 -0.00001 -0.00001 3.13222 D27 3.12887 0.00029 0.00000 -0.00055 -0.00055 3.12832 D28 -0.00741 0.00011 0.00000 -0.00045 -0.00045 -0.00786 D29 0.02286 -0.00017 0.00000 0.00063 0.00063 0.02348 D30 -3.12637 -0.00014 0.00000 0.00059 0.00059 -3.12578 D31 -3.12965 -0.00003 0.00000 0.00029 0.00029 -3.12937 D32 0.00430 0.00001 0.00000 0.00025 0.00025 0.00455 D33 0.00149 -0.00012 0.00000 -0.00002 -0.00002 0.00147 D34 3.13796 0.00006 0.00000 -0.00011 -0.00011 3.13785 D35 -3.13277 -0.00016 0.00000 0.00002 0.00002 -3.13275 D36 0.00371 0.00002 0.00000 -0.00008 -0.00008 0.00363 D37 -1.78572 0.00012 0.00000 0.00404 0.00403 -1.78170 D38 -2.34696 -0.00019 0.00000 0.00217 0.00218 -2.34478 Item Value Threshold Converged? Maximum Force 0.003426 0.000450 NO RMS Force 0.000734 0.000300 NO Maximum Displacement 0.031736 0.001800 NO RMS Displacement 0.008528 0.001200 NO Predicted change in Energy=-2.758314D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.386262 0.089865 0.036701 2 6 0 -1.534681 0.416401 0.717337 3 6 0 -1.764614 1.765758 1.225513 4 6 0 -0.850132 2.762850 1.017909 5 1 0 -2.311957 -1.623995 0.710493 6 1 0 0.188358 0.815544 -0.526787 7 6 0 -2.492782 -0.619943 1.093080 8 6 0 -2.917067 1.986153 2.093466 9 1 0 -0.888229 3.702425 1.555828 10 6 0 -3.780279 0.988280 2.395952 11 6 0 -3.560199 -0.347424 1.880390 12 1 0 -3.058726 2.995569 2.480640 13 1 0 -4.648321 1.152149 3.030746 14 1 0 -4.279299 -1.120023 2.153017 15 8 0 0.780534 1.855499 1.979413 16 8 0 0.783626 -0.645002 2.738316 17 16 0 1.042667 0.433792 1.842690 18 1 0 -0.108814 2.750029 0.226275 19 1 0 -0.186110 -0.927842 -0.273858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374321 0.000000 3 C 2.474216 1.460095 0.000000 4 C 2.884925 2.462676 1.368784 0.000000 5 H 2.664510 2.183442 3.472068 4.634204 0.000000 6 H 1.083660 2.162411 2.790620 2.693798 3.705913 7 C 2.461136 1.460530 2.497866 3.761281 1.089583 8 C 3.772421 2.503765 1.459473 2.456074 3.913047 9 H 3.950989 3.452380 2.151241 1.083333 5.577844 10 C 4.229961 2.861382 2.457093 3.692406 3.438128 11 C 3.696524 2.457406 2.849303 4.214515 2.134573 12 H 4.643062 3.476214 2.182317 2.659253 5.003145 13 H 5.315816 3.948157 3.457044 4.590437 4.306872 14 H 4.593296 3.457558 3.938482 5.303241 2.491044 15 O 2.872804 3.004007 2.655973 2.099249 4.824991 16 O 3.034367 3.253533 3.820191 4.152399 3.827941 17 S 2.328458 2.812373 3.167943 3.112469 4.095102 18 H 2.681304 2.778500 2.170009 1.084620 4.921423 19 H 1.082698 2.146648 3.463419 3.966206 2.443932 6 7 8 9 10 6 H 0.000000 7 C 3.445737 0.000000 8 C 4.228441 2.823565 0.000000 9 H 3.718925 4.633745 2.711241 0.000000 10 C 4.931767 2.437521 1.353655 4.054176 0.000000 11 C 4.604202 1.354069 2.429938 4.862720 1.448566 12 H 4.933628 3.913763 1.090364 2.462921 2.134718 13 H 6.013552 3.397235 2.138059 4.776776 1.087802 14 H 5.557674 2.136631 3.392278 5.925538 2.180134 15 O 2.777268 4.198570 3.701666 2.524942 4.661179 16 O 3.626077 3.666371 4.586277 4.805570 4.859430 17 S 2.547548 3.764528 4.260540 3.807179 4.886140 18 H 2.097057 4.217981 3.457773 1.811700 4.614208 19 H 1.800998 2.698899 4.642597 5.027931 4.870058 11 12 13 14 15 11 C 0.000000 12 H 3.433275 0.000000 13 H 2.180836 2.495521 0.000000 14 H 1.090110 4.305257 2.463606 0.000000 15 O 4.868741 4.036200 5.574268 5.872460 0.000000 16 O 4.437726 5.299418 5.728989 5.118734 2.613130 17 S 4.668843 4.877613 5.857888 5.552834 1.452121 18 H 4.923655 3.720811 5.570046 6.006879 2.159772 19 H 4.045015 5.588590 5.929427 4.762442 3.709261 16 17 18 19 16 O 0.000000 17 S 1.425848 0.000000 18 H 4.316600 3.050190 0.000000 19 H 3.177039 2.800664 3.712525 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 -0.676211 -0.624365 1.546884 2 6 0 0.491036 -0.336724 0.880886 3 6 0 0.761118 0.997586 0.353107 4 6 0 -0.133248 2.019077 0.526984 5 1 0 1.220200 -2.394040 0.937383 6 1 0 -1.243307 0.124417 2.087297 7 6 0 1.430972 -1.401489 0.540382 8 6 0 1.933133 1.175658 -0.498207 9 1 0 -0.063984 2.947666 -0.026673 10 6 0 2.777862 0.152857 -0.767824 11 6 0 2.517821 -1.167899 -0.232728 12 1 0 2.104961 2.174391 -0.900577 13 1 0 3.660262 0.285192 -1.390054 14 1 0 3.223248 -1.961663 -0.479002 15 8 0 -1.767924 1.132357 -0.446880 16 8 0 -1.816407 -1.380694 -1.161493 17 16 0 -2.065507 -0.280231 -0.289728 18 1 0 -0.888141 2.037635 1.305567 19 1 0 -0.905385 -1.631418 1.871782 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575846 0.8104983 0.6890267 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0612226145 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: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\lqe_ex3_endo_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.003454 -0.000879 -0.002224 Ang= -0.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540733641475E-02 A.U. after 15 cycles NFock= 14 Conv=0.36D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035457 0.000009361 0.000054820 2 6 0.000057126 -0.000009628 0.000059522 3 6 0.000049086 0.000104001 -0.000025201 4 6 -0.000043537 0.000005583 -0.000010340 5 1 -0.000001419 0.000000691 -0.000002892 6 1 0.000052053 -0.000019279 0.000048669 7 6 -0.000004389 -0.000005028 0.000005003 8 6 -0.000008240 -0.000009446 0.000025518 9 1 0.000013130 -0.000040449 0.000021810 10 6 0.000004824 0.000009456 -0.000002760 11 6 0.000000114 -0.000004742 -0.000001590 12 1 0.000000385 0.000000755 0.000001685 13 1 -0.000001304 0.000000260 0.000001048 14 1 -0.000000778 -0.000000405 0.000000624 15 8 -0.000079870 -0.000062088 -0.000092415 16 8 -0.000003530 0.000001647 -0.000024564 17 16 -0.000147320 -0.000003996 -0.000161455 18 1 0.000005778 -0.000002185 0.000032457 19 1 0.000072433 0.000025492 0.000070061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000161455 RMS 0.000044916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000725078 RMS 0.000151267 Search for a saddle point. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.08023 0.00589 0.00738 0.00858 0.01084 Eigenvalues --- 0.01575 0.01705 0.01941 0.02261 0.02307 Eigenvalues --- 0.02526 0.02630 0.02838 0.03037 0.03237 Eigenvalues --- 0.03500 0.06133 0.07291 0.07949 0.08503 Eigenvalues --- 0.09291 0.10320 0.10752 0.10940 0.11155 Eigenvalues --- 0.11230 0.13345 0.14793 0.14939 0.16456 Eigenvalues --- 0.18336 0.22190 0.24966 0.26256 0.26307 Eigenvalues --- 0.26818 0.27209 0.27483 0.27922 0.28056 Eigenvalues --- 0.29150 0.40200 0.41084 0.42937 0.45342 Eigenvalues --- 0.49048 0.56899 0.64312 0.67818 0.70722 Eigenvalues --- 0.79798 Eigenvectors required to have negative eigenvalues: R9 D15 D18 D1 D2 1 0.71551 -0.30522 -0.25622 0.24876 0.18105 R18 R19 R1 A29 R4 1 -0.16738 0.15609 -0.12934 0.11634 0.11229 RFO step: Lambda0=3.147078713D-06 Lambda=-4.91991223D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00157331 RMS(Int)= 0.00000131 Iteration 2 RMS(Cart)= 0.00000242 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59709 0.00004 0.00000 -0.00003 -0.00003 2.59706 R2 2.04782 -0.00001 0.00000 0.00012 0.00012 2.04794 R3 2.04600 -0.00003 0.00000 0.00002 0.00002 2.04602 R4 2.75918 -0.00008 0.00000 0.00039 0.00039 2.75957 R5 2.76000 0.00000 0.00000 0.00008 0.00008 2.76008 R6 2.58663 -0.00021 0.00000 -0.00057 -0.00057 2.58605 R7 2.75801 0.00000 0.00000 0.00031 0.00031 2.75831 R8 2.04720 -0.00002 0.00000 -0.00010 -0.00010 2.04710 R9 3.96701 -0.00023 0.00000 0.00635 0.00635 3.97336 R10 2.04964 -0.00002 0.00000 -0.00014 -0.00014 2.04949 R11 2.05901 0.00000 0.00000 0.00003 0.00003 2.05904 R12 2.55882 0.00002 0.00000 -0.00007 -0.00007 2.55875 R13 2.55804 0.00001 0.00000 -0.00013 -0.00013 2.55791 R14 2.06049 0.00000 0.00000 0.00001 0.00001 2.06050 R15 2.73739 0.00003 0.00000 0.00011 0.00011 2.73751 R16 2.05565 0.00000 0.00000 0.00003 0.00003 2.05568 R17 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R18 2.74411 -0.00001 0.00000 -0.00049 -0.00049 2.74362 R19 4.08138 -0.00005 0.00000 0.00015 0.00015 4.08153 R20 2.69446 -0.00002 0.00000 0.00006 0.00006 2.69452 A1 2.14303 0.00004 0.00000 0.00012 0.00012 2.14315 A2 2.11750 0.00005 0.00000 0.00032 0.00032 2.11782 A3 1.96306 -0.00004 0.00000 -0.00007 -0.00007 1.96299 A4 2.12180 -0.00013 0.00000 0.00023 0.00023 2.12203 A5 2.10248 0.00011 0.00000 -0.00021 -0.00021 2.10227 A6 2.05207 0.00001 0.00000 -0.00001 -0.00001 2.05206 A7 2.11204 -0.00031 0.00000 0.00036 0.00036 2.11241 A8 2.06109 0.00005 0.00000 -0.00021 -0.00021 2.06089 A9 2.10337 0.00025 0.00000 -0.00018 -0.00018 2.10319 A10 2.13292 0.00003 0.00000 0.00002 0.00001 2.13293 A11 1.70585 -0.00073 0.00000 -0.00149 -0.00149 1.70436 A12 2.16364 0.00008 0.00000 0.00048 0.00048 2.16412 A13 1.74646 0.00052 0.00000 0.00146 0.00146 1.74792 A14 1.97871 -0.00008 0.00000 -0.00011 -0.00011 1.97861 A15 2.04279 0.00001 0.00000 -0.00007 -0.00007 2.04273 A16 2.12222 -0.00003 0.00000 0.00009 0.00009 2.12231 A17 2.11817 0.00002 0.00000 -0.00002 -0.00002 2.11815 A18 2.12365 -0.00004 0.00000 0.00011 0.00011 2.12375 A19 2.04155 0.00002 0.00000 -0.00013 -0.00013 2.04143 A20 2.11794 0.00002 0.00000 0.00002 0.00002 2.11796 A21 2.09823 0.00000 0.00000 0.00004 0.00004 2.09827 A22 2.12729 0.00000 0.00000 0.00002 0.00002 2.12732 A23 2.05764 0.00000 0.00000 -0.00006 -0.00006 2.05758 A24 2.10864 0.00001 0.00000 -0.00002 -0.00002 2.10862 A25 2.12091 0.00000 0.00000 0.00004 0.00004 2.12095 A26 2.05362 0.00000 0.00000 -0.00002 -0.00002 2.05360 A27 2.11797 -0.00041 0.00000 0.00029 0.00029 2.11826 A28 1.98604 -0.00029 0.00000 0.00089 0.00089 1.98693 A29 2.27682 0.00004 0.00000 0.00026 0.00026 2.27708 D1 -0.47220 0.00001 0.00000 0.00070 0.00070 -0.47150 D2 2.79785 0.00012 0.00000 0.00056 0.00056 2.79841 D3 3.06098 -0.00014 0.00000 -0.00045 -0.00045 3.06053 D4 0.04784 -0.00003 0.00000 -0.00059 -0.00059 0.04725 D5 0.02186 0.00010 0.00000 -0.00019 -0.00019 0.02167 D6 -2.99639 0.00019 0.00000 0.00000 0.00000 -2.99639 D7 3.03856 0.00000 0.00000 -0.00007 -0.00007 3.03849 D8 0.02031 0.00009 0.00000 0.00013 0.00013 0.02044 D9 -0.12168 -0.00011 0.00000 -0.00002 -0.00002 -0.12170 D10 3.02137 -0.00014 0.00000 -0.00002 -0.00002 3.02135 D11 -3.13983 0.00001 0.00000 -0.00018 -0.00018 -3.14000 D12 0.00322 -0.00002 0.00000 -0.00018 -0.00018 0.00305 D13 -2.90676 0.00030 0.00000 0.00098 0.00098 -2.90577 D14 -1.03752 0.00045 0.00000 0.00174 0.00174 -1.03578 D15 0.37873 0.00007 0.00000 -0.00253 -0.00253 0.37620 D16 0.10852 0.00020 0.00000 0.00078 0.00078 0.10930 D17 1.97776 0.00035 0.00000 0.00154 0.00154 1.97930 D18 -2.88918 -0.00003 0.00000 -0.00273 -0.00273 -2.89191 D19 -0.03417 -0.00009 0.00000 0.00002 0.00002 -0.03415 D20 3.11821 -0.00006 0.00000 -0.00004 -0.00004 3.11817 D21 -3.05306 0.00003 0.00000 0.00017 0.00017 -3.05289 D22 0.09932 0.00006 0.00000 0.00011 0.00011 0.09943 D23 0.69792 0.00004 0.00000 -0.00045 -0.00045 0.69746 D24 2.87571 0.00000 0.00000 -0.00048 -0.00048 2.87523 D25 -0.01479 -0.00004 0.00000 0.00007 0.00007 -0.01472 D26 3.13222 0.00001 0.00000 0.00005 0.00005 3.13227 D27 3.12832 -0.00007 0.00000 0.00007 0.00007 3.12839 D28 -0.00786 -0.00002 0.00000 0.00006 0.00006 -0.00780 D29 0.02348 0.00004 0.00000 -0.00013 -0.00013 0.02336 D30 -3.12578 0.00003 0.00000 -0.00013 -0.00013 -3.12591 D31 -3.12937 0.00000 0.00000 -0.00006 -0.00006 -3.12943 D32 0.00455 0.00000 0.00000 -0.00007 -0.00007 0.00449 D33 0.00147 0.00003 0.00000 0.00008 0.00008 0.00155 D34 3.13785 -0.00001 0.00000 0.00010 0.00010 3.13795 D35 -3.13275 0.00003 0.00000 0.00009 0.00009 -3.13266 D36 0.00363 -0.00001 0.00000 0.00010 0.00010 0.00373 D37 -1.78170 -0.00001 0.00000 0.00003 0.00003 -1.78166 D38 -2.34478 0.00004 0.00000 0.00013 0.00013 -2.34465 Item Value Threshold Converged? Maximum Force 0.000725 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.005743 0.001800 NO RMS Displacement 0.001575 0.001200 NO Predicted change in Energy=-8.863357D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.385864 0.090296 0.037252 2 6 0 -1.534375 0.416946 0.717644 3 6 0 -1.765066 1.766682 1.225061 4 6 0 -0.851477 2.764163 1.017394 5 1 0 -2.310757 -1.623800 0.711701 6 1 0 0.188989 0.815843 -0.526292 7 6 0 -2.492085 -0.619652 1.093843 8 6 0 -2.917885 1.986741 2.092887 9 1 0 -0.889923 3.703539 1.555528 10 6 0 -3.780470 0.988563 2.395859 11 6 0 -3.559663 -0.347334 1.880943 12 1 0 -3.060137 2.996289 2.479521 13 1 0 -4.648610 1.152214 3.030601 14 1 0 -4.278397 -1.120155 2.153916 15 8 0 0.781373 1.852952 1.978886 16 8 0 0.782946 -0.648041 2.735976 17 16 0 1.042307 0.431390 1.841161 18 1 0 -0.108300 2.750994 0.227613 19 1 0 -0.184892 -0.927544 -0.272374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374304 0.000000 3 C 2.474542 1.460300 0.000000 4 C 2.885660 2.462849 1.368480 0.000000 5 H 2.664249 2.183449 3.472274 4.634346 0.000000 6 H 1.083723 2.162517 2.790997 2.694715 3.705836 7 C 2.461012 1.460572 2.498072 3.761335 1.089599 8 C 3.772701 2.503927 1.459637 2.455832 3.913092 9 H 3.951552 3.452400 2.150930 1.083280 5.577756 10 C 4.230043 2.861485 2.457253 3.692143 3.438152 11 C 3.696446 2.457474 2.849531 4.214427 2.134539 12 H 4.643405 3.476373 2.182387 2.658924 5.003197 13 H 5.315902 3.948271 3.457220 4.590163 4.306868 14 H 4.593177 3.457631 3.938710 5.303149 2.491034 15 O 2.870425 3.002588 2.657075 2.102610 4.822327 16 O 3.032222 3.252359 3.821795 4.155478 3.823715 17 S 2.325964 2.811013 3.169217 3.115581 4.091764 18 H 2.681901 2.778777 2.169941 1.084545 4.921787 19 H 1.082708 2.146834 3.463830 3.966930 2.443865 6 7 8 9 10 6 H 0.000000 7 C 3.445815 0.000000 8 C 4.228921 2.823593 0.000000 9 H 3.719787 4.633579 2.710863 0.000000 10 C 4.932079 2.437527 1.353589 4.053704 0.000000 11 C 4.604362 1.354033 2.429960 4.862405 1.448626 12 H 4.934175 3.913798 1.090371 2.462478 2.134676 13 H 6.013901 3.397225 2.138025 4.776278 1.087817 14 H 5.557801 2.136626 3.392273 5.925188 2.180174 15 O 2.775325 4.196737 3.703431 2.529255 4.661700 16 O 3.624657 3.663774 4.588223 4.809178 4.859930 17 S 2.545740 3.762327 4.262113 3.810783 4.886442 18 H 2.097991 4.218298 3.457903 1.811528 4.614356 19 H 1.801017 2.698979 4.642927 5.028442 4.870227 11 12 13 14 15 11 C 0.000000 12 H 3.433313 0.000000 13 H 2.180863 2.495505 0.000000 14 H 1.090113 4.305262 2.463593 0.000000 15 O 4.867796 4.039190 5.575110 5.871224 0.000000 16 O 4.436187 5.302471 5.729705 5.116530 2.613074 17 S 4.667561 4.880191 5.858404 5.551127 1.451859 18 H 4.923925 3.720833 5.570211 6.007174 2.159850 19 H 4.045058 5.588956 5.929571 4.762433 3.705806 16 17 18 19 16 O 0.000000 17 S 1.425879 0.000000 18 H 4.317365 3.050902 0.000000 19 H 3.172539 2.796382 3.713152 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 -0.678253 -0.620827 1.546165 2 6 0 0.489793 -0.335301 0.880691 3 6 0 0.762643 0.998472 0.352411 4 6 0 -0.129567 2.021686 0.524838 5 1 0 1.215341 -2.393857 0.938804 6 1 0 -1.244872 0.129141 2.085561 7 6 0 1.428111 -1.401910 0.541318 8 6 0 1.935670 1.173769 -0.498365 9 1 0 -0.058461 2.949389 -0.029964 10 6 0 2.778563 0.149278 -0.766976 11 6 0 2.515801 -1.170760 -0.231278 12 1 0 2.109595 2.171979 -0.901151 13 1 0 3.661538 0.279581 -1.388846 14 1 0 3.219944 -1.965927 -0.476714 15 8 0 -1.767198 1.132284 -0.448864 16 8 0 -1.817150 -1.381946 -1.159012 17 16 0 -2.065531 -0.279612 -0.289357 18 1 0 -0.886657 2.041715 1.301145 19 1 0 -0.909717 -1.627368 1.871060 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575657 0.8107288 0.6888781 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0630478240 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: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\lqe_ex3_endo_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000684 0.000126 0.000478 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540825288664E-02 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005821 -0.000001476 0.000004597 2 6 0.000010116 0.000000086 0.000006512 3 6 -0.000006479 0.000005620 -0.000005364 4 6 0.000017176 -0.000007409 0.000012612 5 1 -0.000000156 0.000000257 -0.000000286 6 1 0.000002877 -0.000001853 0.000004033 7 6 -0.000000266 -0.000000736 0.000000595 8 6 0.000001325 -0.000001158 0.000001108 9 1 -0.000003562 0.000000734 -0.000000260 10 6 -0.000000500 0.000000220 -0.000000074 11 6 0.000000262 0.000000139 -0.000000079 12 1 0.000000095 -0.000000068 0.000000446 13 1 -0.000000006 0.000000072 -0.000000110 14 1 -0.000000109 -0.000000084 -0.000000012 15 8 -0.000009630 0.000011569 -0.000010035 16 8 -0.000000670 0.000000493 -0.000003335 17 16 -0.000018421 -0.000009050 -0.000016140 18 1 -0.000001805 -0.000000305 0.000000055 19 1 0.000003933 0.000002950 0.000005736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018421 RMS 0.000005837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000068388 RMS 0.000014435 Search for a saddle point. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.07541 0.00582 0.00729 0.00860 0.01084 Eigenvalues --- 0.01566 0.01745 0.01971 0.02267 0.02308 Eigenvalues --- 0.02532 0.02684 0.02866 0.03036 0.03236 Eigenvalues --- 0.03503 0.06164 0.07294 0.07921 0.08504 Eigenvalues --- 0.09292 0.10319 0.10752 0.10940 0.11155 Eigenvalues --- 0.11230 0.13345 0.14793 0.14933 0.16456 Eigenvalues --- 0.18335 0.21921 0.24839 0.26256 0.26297 Eigenvalues --- 0.26815 0.27209 0.27474 0.27922 0.28056 Eigenvalues --- 0.29040 0.40199 0.41069 0.42883 0.45342 Eigenvalues --- 0.49011 0.56831 0.64312 0.67815 0.70717 Eigenvalues --- 0.79744 Eigenvectors required to have negative eigenvalues: R9 D15 D1 D18 D2 1 0.67230 -0.29872 0.29284 -0.25429 0.22071 R18 R19 R1 A29 D4 1 -0.16916 0.15583 -0.13432 0.13250 -0.11531 RFO step: Lambda0=4.500169631D-08 Lambda=-4.40990248D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015945 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59706 0.00000 0.00000 -0.00003 -0.00003 2.59703 R2 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R3 2.04602 0.00000 0.00000 0.00000 0.00000 2.04602 R4 2.75957 -0.00001 0.00000 0.00005 0.00005 2.75962 R5 2.76008 0.00000 0.00000 0.00002 0.00002 2.76010 R6 2.58605 -0.00001 0.00000 -0.00006 -0.00006 2.58599 R7 2.75831 0.00000 0.00000 0.00003 0.00003 2.75835 R8 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R9 3.97336 -0.00003 0.00000 0.00065 0.00065 3.97401 R10 2.04949 0.00000 0.00000 -0.00001 -0.00001 2.04948 R11 2.05904 0.00000 0.00000 0.00000 0.00000 2.05905 R12 2.55875 0.00000 0.00000 -0.00001 -0.00001 2.55874 R13 2.55791 0.00000 0.00000 -0.00002 -0.00002 2.55790 R14 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R15 2.73751 0.00000 0.00000 0.00002 0.00002 2.73752 R16 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R17 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R18 2.74362 0.00001 0.00000 -0.00005 -0.00005 2.74357 R19 4.08153 0.00000 0.00000 -0.00002 -0.00002 4.08151 R20 2.69452 0.00000 0.00000 -0.00001 -0.00001 2.69451 A1 2.14315 0.00000 0.00000 0.00003 0.00003 2.14318 A2 2.11782 0.00000 0.00000 0.00003 0.00003 2.11785 A3 1.96299 0.00000 0.00000 0.00002 0.00002 1.96301 A4 2.12203 -0.00001 0.00000 0.00005 0.00005 2.12208 A5 2.10227 0.00001 0.00000 -0.00003 -0.00003 2.10224 A6 2.05206 0.00000 0.00000 -0.00001 -0.00001 2.05205 A7 2.11241 -0.00003 0.00000 0.00003 0.00003 2.11244 A8 2.06089 0.00000 0.00000 -0.00002 -0.00002 2.06087 A9 2.10319 0.00002 0.00000 -0.00001 -0.00001 2.10318 A10 2.13293 0.00000 0.00000 0.00000 0.00000 2.13293 A11 1.70436 -0.00007 0.00000 -0.00008 -0.00008 1.70428 A12 2.16412 0.00001 0.00000 0.00003 0.00003 2.16415 A13 1.74792 0.00005 0.00000 0.00023 0.00023 1.74815 A14 1.97861 -0.00001 0.00000 -0.00001 -0.00001 1.97859 A15 2.04273 0.00000 0.00000 -0.00001 -0.00001 2.04271 A16 2.12231 0.00000 0.00000 0.00001 0.00001 2.12233 A17 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A18 2.12375 0.00000 0.00000 0.00002 0.00002 2.12377 A19 2.04143 0.00000 0.00000 -0.00002 -0.00002 2.04141 A20 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A21 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A22 2.12732 0.00000 0.00000 0.00001 0.00001 2.12732 A23 2.05758 0.00000 0.00000 -0.00001 -0.00001 2.05757 A24 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A25 2.12095 0.00000 0.00000 0.00001 0.00001 2.12096 A26 2.05360 0.00000 0.00000 -0.00001 -0.00001 2.05359 A27 2.11826 -0.00005 0.00000 -0.00010 -0.00010 2.11816 A28 1.98693 -0.00003 0.00000 0.00000 0.00000 1.98693 A29 2.27708 0.00000 0.00000 0.00006 0.00006 2.27714 D1 -0.47150 0.00000 0.00000 0.00027 0.00027 -0.47123 D2 2.79841 0.00001 0.00000 0.00019 0.00019 2.79860 D3 3.06053 -0.00001 0.00000 0.00001 0.00001 3.06054 D4 0.04725 0.00000 0.00000 -0.00008 -0.00008 0.04717 D5 0.02167 0.00001 0.00000 -0.00016 -0.00016 0.02151 D6 -2.99639 0.00002 0.00000 -0.00012 -0.00012 -2.99651 D7 3.03849 0.00000 0.00000 -0.00008 -0.00008 3.03841 D8 0.02044 0.00001 0.00000 -0.00004 -0.00004 0.02039 D9 -0.12170 -0.00001 0.00000 0.00010 0.00010 -0.12160 D10 3.02135 -0.00001 0.00000 0.00011 0.00011 3.02146 D11 -3.14000 0.00000 0.00000 0.00001 0.00001 -3.13999 D12 0.00305 0.00000 0.00000 0.00002 0.00002 0.00307 D13 -2.90577 0.00002 0.00000 -0.00009 -0.00009 -2.90586 D14 -1.03578 0.00004 0.00000 0.00014 0.00014 -1.03564 D15 0.37620 0.00001 0.00000 -0.00027 -0.00027 0.37593 D16 0.10930 0.00001 0.00000 -0.00013 -0.00013 0.10918 D17 1.97930 0.00003 0.00000 0.00010 0.00010 1.97940 D18 -2.89191 0.00000 0.00000 -0.00031 -0.00031 -2.89222 D19 -0.03415 -0.00001 0.00000 0.00004 0.00004 -0.03411 D20 3.11817 -0.00001 0.00000 0.00003 0.00003 3.11820 D21 -3.05289 0.00000 0.00000 0.00007 0.00007 -3.05281 D22 0.09943 0.00001 0.00000 0.00006 0.00006 0.09949 D23 0.69746 0.00000 0.00000 -0.00010 -0.00010 0.69736 D24 2.87523 0.00000 0.00000 -0.00006 -0.00006 2.87517 D25 -0.01472 0.00000 0.00000 0.00000 0.00000 -0.01472 D26 3.13227 0.00000 0.00000 0.00000 0.00000 3.13227 D27 3.12839 -0.00001 0.00000 0.00001 0.00001 3.12840 D28 -0.00780 0.00000 0.00000 0.00001 0.00001 -0.00779 D29 0.02336 0.00000 0.00000 -0.00001 -0.00001 0.02335 D30 -3.12591 0.00000 0.00000 -0.00001 -0.00001 -3.12592 D31 -3.12943 0.00000 0.00000 0.00000 0.00000 -3.12943 D32 0.00449 0.00000 0.00000 0.00000 0.00000 0.00449 D33 0.00155 0.00000 0.00000 -0.00001 -0.00001 0.00154 D34 3.13795 0.00000 0.00000 -0.00001 -0.00001 3.13794 D35 -3.13266 0.00000 0.00000 -0.00001 -0.00001 -3.13267 D36 0.00373 0.00000 0.00000 -0.00001 -0.00001 0.00373 D37 -1.78166 0.00000 0.00000 0.00003 0.00003 -1.78163 D38 -2.34465 0.00001 0.00000 0.00006 0.00006 -2.34459 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000513 0.001800 YES RMS Displacement 0.000159 0.001200 YES Predicted change in Energy= 4.513509D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3743 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0837 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0827 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4603 -DE/DX = 0.0 ! ! R5 R(2,7) 1.4606 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3685 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4596 -DE/DX = 0.0 ! ! R8 R(4,9) 1.0833 -DE/DX = 0.0 ! ! R9 R(4,15) 2.1026 -DE/DX = 0.0 ! ! R10 R(4,18) 1.0845 -DE/DX = 0.0 ! ! R11 R(5,7) 1.0896 -DE/DX = 0.0 ! ! R12 R(7,11) 1.354 -DE/DX = 0.0 ! ! R13 R(8,10) 1.3536 -DE/DX = 0.0 ! ! R14 R(8,12) 1.0904 -DE/DX = 0.0 ! ! R15 R(10,11) 1.4486 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0878 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0901 -DE/DX = 0.0 ! ! R18 R(15,17) 1.4519 -DE/DX = 0.0 ! ! R19 R(15,18) 2.1599 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 122.7934 -DE/DX = 0.0 ! ! A2 A(2,1,19) 121.3421 -DE/DX = 0.0 ! ! A3 A(6,1,19) 112.471 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.5832 -DE/DX = 0.0 ! ! A5 A(1,2,7) 120.4514 -DE/DX = 0.0 ! ! A6 A(3,2,7) 117.5745 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.032 -DE/DX = 0.0 ! ! A8 A(2,3,8) 118.0802 -DE/DX = 0.0 ! ! A9 A(4,3,8) 120.5039 -DE/DX = 0.0 ! ! A10 A(3,4,9) 122.2079 -DE/DX = 0.0 ! ! A11 A(3,4,15) 97.6526 -DE/DX = -0.0001 ! ! A12 A(3,4,18) 123.995 -DE/DX = 0.0 ! ! A13 A(9,4,15) 100.1485 -DE/DX = 0.0001 ! ! A14 A(9,4,18) 113.3657 -DE/DX = 0.0 ! ! A15 A(2,7,5) 117.0396 -DE/DX = 0.0 ! ! A16 A(2,7,11) 121.5995 -DE/DX = 0.0 ! ! A17 A(5,7,11) 121.3609 -DE/DX = 0.0 ! ! A18 A(3,8,10) 121.6821 -DE/DX = 0.0 ! ! A19 A(3,8,12) 116.9651 -DE/DX = 0.0 ! ! A20 A(10,8,12) 121.3499 -DE/DX = 0.0 ! ! A21 A(8,10,11) 120.2219 -DE/DX = 0.0 ! ! A22 A(8,10,13) 121.8862 -DE/DX = 0.0 ! ! A23 A(11,10,13) 117.8905 -DE/DX = 0.0 ! ! A24 A(7,11,10) 120.8151 -DE/DX = 0.0 ! ! A25 A(7,11,14) 121.5217 -DE/DX = 0.0 ! ! A26 A(10,11,14) 117.6625 -DE/DX = 0.0 ! ! A27 A(4,15,17) 121.3672 -DE/DX = 0.0 ! ! A28 A(17,15,18) 113.8427 -DE/DX = 0.0 ! ! A29 A(15,17,16) 130.4669 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -27.0147 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 160.3371 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) 175.3554 -DE/DX = 0.0 ! ! D4 D(19,1,2,7) 2.7072 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) 1.2417 -DE/DX = 0.0 ! ! D6 D(1,2,3,8) -171.6803 -DE/DX = 0.0 ! ! D7 D(7,2,3,4) 174.0929 -DE/DX = 0.0 ! ! D8 D(7,2,3,8) 1.1709 -DE/DX = 0.0 ! ! D9 D(1,2,7,5) -6.9729 -DE/DX = 0.0 ! ! D10 D(1,2,7,11) 173.1106 -DE/DX = 0.0 ! ! D11 D(3,2,7,5) -179.9089 -DE/DX = 0.0 ! ! D12 D(3,2,7,11) 0.1746 -DE/DX = 0.0 ! ! D13 D(2,3,4,9) -166.4886 -DE/DX = 0.0 ! ! D14 D(2,3,4,15) -59.3457 -DE/DX = 0.0 ! ! D15 D(2,3,4,18) 21.5547 -DE/DX = 0.0 ! ! D16 D(8,3,4,9) 6.2625 -DE/DX = 0.0 ! ! D17 D(8,3,4,15) 113.4054 -DE/DX = 0.0 ! ! D18 D(8,3,4,18) -165.6942 -DE/DX = 0.0 ! ! D19 D(2,3,8,10) -1.9565 -DE/DX = 0.0 ! ! D20 D(2,3,8,12) 178.658 -DE/DX = 0.0 ! ! D21 D(4,3,8,10) -174.9175 -DE/DX = 0.0 ! ! D22 D(4,3,8,12) 5.6971 -DE/DX = 0.0 ! ! D23 D(3,4,15,17) 39.9618 -DE/DX = 0.0 ! ! D24 D(9,4,15,17) 164.7386 -DE/DX = 0.0 ! ! D25 D(2,7,11,10) -0.8435 -DE/DX = 0.0 ! ! D26 D(2,7,11,14) 179.4658 -DE/DX = 0.0 ! ! D27 D(5,7,11,10) 179.2436 -DE/DX = 0.0 ! ! D28 D(5,7,11,14) -0.4471 -DE/DX = 0.0 ! ! D29 D(3,8,10,11) 1.3384 -DE/DX = 0.0 ! ! D30 D(3,8,10,13) -179.1015 -DE/DX = 0.0 ! ! D31 D(12,8,10,11) -179.303 -DE/DX = 0.0 ! ! D32 D(12,8,10,13) 0.2571 -DE/DX = 0.0 ! ! D33 D(8,10,11,7) 0.089 -DE/DX = 0.0 ! ! D34 D(8,10,11,14) 179.7913 -DE/DX = 0.0 ! ! D35 D(13,10,11,7) -179.4884 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 0.2139 -DE/DX = 0.0 ! ! D37 D(4,15,17,16) -102.0818 -DE/DX = 0.0 ! ! D38 D(18,15,17,16) -134.3385 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.385864 0.090296 0.037252 2 6 0 -1.534375 0.416946 0.717644 3 6 0 -1.765066 1.766682 1.225061 4 6 0 -0.851477 2.764163 1.017394 5 1 0 -2.310757 -1.623800 0.711701 6 1 0 0.188989 0.815843 -0.526292 7 6 0 -2.492085 -0.619652 1.093843 8 6 0 -2.917885 1.986741 2.092887 9 1 0 -0.889923 3.703539 1.555528 10 6 0 -3.780470 0.988563 2.395859 11 6 0 -3.559663 -0.347334 1.880943 12 1 0 -3.060137 2.996289 2.479521 13 1 0 -4.648610 1.152214 3.030601 14 1 0 -4.278397 -1.120155 2.153916 15 8 0 0.781373 1.852952 1.978886 16 8 0 0.782946 -0.648041 2.735976 17 16 0 1.042307 0.431390 1.841161 18 1 0 -0.108300 2.750994 0.227613 19 1 0 -0.184892 -0.927544 -0.272374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374304 0.000000 3 C 2.474542 1.460300 0.000000 4 C 2.885660 2.462849 1.368480 0.000000 5 H 2.664249 2.183449 3.472274 4.634346 0.000000 6 H 1.083723 2.162517 2.790997 2.694715 3.705836 7 C 2.461012 1.460572 2.498072 3.761335 1.089599 8 C 3.772701 2.503927 1.459637 2.455832 3.913092 9 H 3.951552 3.452400 2.150930 1.083280 5.577756 10 C 4.230043 2.861485 2.457253 3.692143 3.438152 11 C 3.696446 2.457474 2.849531 4.214427 2.134539 12 H 4.643405 3.476373 2.182387 2.658924 5.003197 13 H 5.315902 3.948271 3.457220 4.590163 4.306868 14 H 4.593177 3.457631 3.938710 5.303149 2.491034 15 O 2.870425 3.002588 2.657075 2.102610 4.822327 16 O 3.032222 3.252359 3.821795 4.155478 3.823715 17 S 2.325964 2.811013 3.169217 3.115581 4.091764 18 H 2.681901 2.778777 2.169941 1.084545 4.921787 19 H 1.082708 2.146834 3.463830 3.966930 2.443865 6 7 8 9 10 6 H 0.000000 7 C 3.445815 0.000000 8 C 4.228921 2.823593 0.000000 9 H 3.719787 4.633579 2.710863 0.000000 10 C 4.932079 2.437527 1.353589 4.053704 0.000000 11 C 4.604362 1.354033 2.429960 4.862405 1.448626 12 H 4.934175 3.913798 1.090371 2.462478 2.134676 13 H 6.013901 3.397225 2.138025 4.776278 1.087817 14 H 5.557801 2.136626 3.392273 5.925188 2.180174 15 O 2.775325 4.196737 3.703431 2.529255 4.661700 16 O 3.624657 3.663774 4.588223 4.809178 4.859930 17 S 2.545740 3.762327 4.262113 3.810783 4.886442 18 H 2.097991 4.218298 3.457903 1.811528 4.614356 19 H 1.801017 2.698979 4.642927 5.028442 4.870227 11 12 13 14 15 11 C 0.000000 12 H 3.433313 0.000000 13 H 2.180863 2.495505 0.000000 14 H 1.090113 4.305262 2.463593 0.000000 15 O 4.867796 4.039190 5.575110 5.871224 0.000000 16 O 4.436187 5.302471 5.729705 5.116530 2.613074 17 S 4.667561 4.880191 5.858404 5.551127 1.451859 18 H 4.923925 3.720833 5.570211 6.007174 2.159850 19 H 4.045058 5.588956 5.929571 4.762433 3.705806 16 17 18 19 16 O 0.000000 17 S 1.425879 0.000000 18 H 4.317365 3.050902 0.000000 19 H 3.172539 2.796382 3.713152 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 -0.678253 -0.620827 1.546165 2 6 0 0.489793 -0.335301 0.880691 3 6 0 0.762643 0.998472 0.352411 4 6 0 -0.129567 2.021686 0.524838 5 1 0 1.215341 -2.393857 0.938804 6 1 0 -1.244872 0.129141 2.085561 7 6 0 1.428111 -1.401910 0.541318 8 6 0 1.935670 1.173769 -0.498365 9 1 0 -0.058461 2.949389 -0.029964 10 6 0 2.778563 0.149278 -0.766976 11 6 0 2.515801 -1.170760 -0.231278 12 1 0 2.109595 2.171979 -0.901151 13 1 0 3.661538 0.279581 -1.388846 14 1 0 3.219944 -1.965927 -0.476714 15 8 0 -1.767198 1.132284 -0.448864 16 8 0 -1.817150 -1.381946 -1.159012 17 16 0 -2.065531 -0.279612 -0.289357 18 1 0 -0.886657 2.041715 1.301145 19 1 0 -0.909717 -1.627368 1.871060 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575657 0.8107288 0.6888781 ********************************************************************** 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 -- -1.16686 -1.09743 -1.08153 -1.01589 -0.98975 Alpha occ. eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74640 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59126 -0.56410 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43961 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39985 -0.37826 -0.34187 -0.31061 Alpha virt. eigenvalues -- -0.03546 -0.00815 0.02267 0.03184 0.04513 Alpha virt. eigenvalues -- 0.09321 0.10418 0.14093 0.14312 0.15867 Alpha virt. eigenvalues -- 0.16929 0.18169 0.18731 0.19370 0.20682 Alpha virt. eigenvalues -- 0.20817 0.21282 0.21435 0.21470 0.22320 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23314 0.28455 0.29399 Alpha virt. eigenvalues -- 0.30003 0.30518 0.33596 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.529696 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.808386 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.142026 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.101344 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.838215 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826680 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.243046 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.079234 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852584 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.209089 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.058273 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856489 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 0.846396 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857457 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.645441 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.621890 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.808460 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848882 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.826411 Mulliken charges: 1 1 C -0.529696 2 C 0.191614 3 C -0.142026 4 C -0.101344 5 H 0.161785 6 H 0.173320 7 C -0.243046 8 C -0.079234 9 H 0.147416 10 C -0.209089 11 C -0.058273 12 H 0.143511 13 H 0.153604 14 H 0.142543 15 O -0.645441 16 O -0.621890 17 S 1.191540 18 H 0.151118 19 H 0.173589 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.182786 2 C 0.191614 3 C -0.142026 4 C 0.197190 7 C -0.081261 8 C 0.064277 10 C -0.055486 11 C 0.084270 15 O -0.645441 16 O -0.621890 17 S 1.191540 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4331 Y= 1.3985 Z= 2.4960 Tot= 2.8937 N-N= 3.410630478240D+02 E-N=-6.107064013666D+02 KE=-3.438851313108D+01 1|1| IMPERIAL COLLEGE-CHWS-263|FTS|RPM6|ZDO|C8H8O2S1|QL2415|21-Nov-201 7|0||# opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultraf ine||Title Card Required||0,1|C,-0.3858637785,0.0902962372,0.037251899 5|C,-1.5343753275,0.416946165,0.717644156|C,-1.7650662784,1.766682342, 1.2250605758|C,-0.8514772664,2.7641626943,1.0173939288|H,-2.3107572587 ,-1.6238003531,0.7117009098|H,0.1889888679,0.8158430744,-0.5262923739| C,-2.4920854777,-0.6196518123,1.0938426749|C,-2.9178851605,1.986741034 4,2.0928869723|H,-0.8899230683,3.703539225,1.5555282401|C,-3.780470128 1,0.9885633002,2.3958591758|C,-3.5596625677,-0.3473344131,1.8809429467 |H,-3.0601372586,2.9962887879,2.4795214977|H,-4.6486099522,1.152213862 ,3.0306011949|H,-4.2783974871,-1.1201546508,2.1539163631|O,0.781372631 8,1.852952381,1.9788856619|O,0.782945988,-0.6480406804,2.7359763362|S, 1.0423074812,0.4313895889,1.8411611847|H,-0.108300499,2.7509940881,0.2 276133056|H,-0.1848922303,-0.9275444407,-0.2723736499||Version=EM64W-G 09RevD.01|State=1-A|HF=-0.0054083|RMSD=7.662e-009|RMSF=5.837e-006|Dipo le=-0.1747028,0.5358202,-0.9891659|PG=C01 [X(C8H8O2S1)]||@ WE LEARN WISDOM FROM FAILURE MUCH MORE THAN FROM SUCCESS. WE DISCOVER WHAT WILL DO BY FINDING OUT WHAT WILL NOT DO... AND HE WHO NEVER MADE A MISTAKE NEVER MADE A DISCOVERY Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 21 11:21:32 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=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=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\lqe_ex3_endo_ts_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.3858637785,0.0902962372,0.0372518995 C,0,-1.5343753275,0.416946165,0.717644156 C,0,-1.7650662784,1.766682342,1.2250605758 C,0,-0.8514772664,2.7641626943,1.0173939288 H,0,-2.3107572587,-1.6238003531,0.7117009098 H,0,0.1889888679,0.8158430744,-0.5262923739 C,0,-2.4920854777,-0.6196518123,1.0938426749 C,0,-2.9178851605,1.9867410344,2.0928869723 H,0,-0.8899230683,3.703539225,1.5555282401 C,0,-3.7804701281,0.9885633002,2.3958591758 C,0,-3.5596625677,-0.3473344131,1.8809429467 H,0,-3.0601372586,2.9962887879,2.4795214977 H,0,-4.6486099522,1.152213862,3.0306011949 H,0,-4.2783974871,-1.1201546508,2.1539163631 O,0,0.7813726318,1.852952381,1.9788856619 O,0,0.782945988,-0.6480406804,2.7359763362 S,0,1.0423074812,0.4313895889,1.8411611847 H,0,-0.108300499,2.7509940881,0.2276133056 H,0,-0.1848922303,-0.9275444407,-0.2723736499 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3743 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.0837 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.0827 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4603 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.4606 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3685 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.4596 calculate D2E/DX2 analytically ! ! R8 R(4,9) 1.0833 calculate D2E/DX2 analytically ! ! R9 R(4,15) 2.1026 calculate D2E/DX2 analytically ! ! R10 R(4,18) 1.0845 calculate D2E/DX2 analytically ! ! R11 R(5,7) 1.0896 calculate D2E/DX2 analytically ! ! R12 R(7,11) 1.354 calculate D2E/DX2 analytically ! ! R13 R(8,10) 1.3536 calculate D2E/DX2 analytically ! ! R14 R(8,12) 1.0904 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.4486 calculate D2E/DX2 analytically ! ! R16 R(10,13) 1.0878 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0901 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.4519 calculate D2E/DX2 analytically ! ! R19 R(15,18) 2.1599 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4259 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 122.7934 calculate D2E/DX2 analytically ! ! A2 A(2,1,19) 121.3421 calculate D2E/DX2 analytically ! ! A3 A(6,1,19) 112.471 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.5832 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 120.4514 calculate D2E/DX2 analytically ! ! A6 A(3,2,7) 117.5745 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.032 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 118.0802 calculate D2E/DX2 analytically ! ! A9 A(4,3,8) 120.5039 calculate D2E/DX2 analytically ! ! A10 A(3,4,9) 122.2079 calculate D2E/DX2 analytically ! ! A11 A(3,4,15) 97.6526 calculate D2E/DX2 analytically ! ! A12 A(3,4,18) 123.995 calculate D2E/DX2 analytically ! ! A13 A(9,4,15) 100.1485 calculate D2E/DX2 analytically ! ! A14 A(9,4,18) 113.3657 calculate D2E/DX2 analytically ! ! A15 A(2,7,5) 117.0396 calculate D2E/DX2 analytically ! ! A16 A(2,7,11) 121.5995 calculate D2E/DX2 analytically ! ! A17 A(5,7,11) 121.3609 calculate D2E/DX2 analytically ! ! A18 A(3,8,10) 121.6821 calculate D2E/DX2 analytically ! ! A19 A(3,8,12) 116.9651 calculate D2E/DX2 analytically ! ! A20 A(10,8,12) 121.3499 calculate D2E/DX2 analytically ! ! A21 A(8,10,11) 120.2219 calculate D2E/DX2 analytically ! ! A22 A(8,10,13) 121.8862 calculate D2E/DX2 analytically ! ! A23 A(11,10,13) 117.8905 calculate D2E/DX2 analytically ! ! A24 A(7,11,10) 120.8151 calculate D2E/DX2 analytically ! ! A25 A(7,11,14) 121.5217 calculate D2E/DX2 analytically ! ! A26 A(10,11,14) 117.6625 calculate D2E/DX2 analytically ! ! A27 A(4,15,17) 121.3672 calculate D2E/DX2 analytically ! ! A28 A(17,15,18) 113.8427 calculate D2E/DX2 analytically ! ! A29 A(15,17,16) 130.4669 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -27.0147 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) 160.3371 calculate D2E/DX2 analytically ! ! D3 D(19,1,2,3) 175.3554 calculate D2E/DX2 analytically ! ! D4 D(19,1,2,7) 2.7072 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) 1.2417 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,8) -171.6803 calculate D2E/DX2 analytically ! ! D7 D(7,2,3,4) 174.0929 calculate D2E/DX2 analytically ! ! D8 D(7,2,3,8) 1.1709 calculate D2E/DX2 analytically ! ! D9 D(1,2,7,5) -6.9729 calculate D2E/DX2 analytically ! ! D10 D(1,2,7,11) 173.1106 calculate D2E/DX2 analytically ! ! D11 D(3,2,7,5) -179.9089 calculate D2E/DX2 analytically ! ! D12 D(3,2,7,11) 0.1746 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,9) -166.4886 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,15) -59.3457 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,18) 21.5547 calculate D2E/DX2 analytically ! ! D16 D(8,3,4,9) 6.2625 calculate D2E/DX2 analytically ! ! D17 D(8,3,4,15) 113.4054 calculate D2E/DX2 analytically ! ! D18 D(8,3,4,18) -165.6942 calculate D2E/DX2 analytically ! ! D19 D(2,3,8,10) -1.9565 calculate D2E/DX2 analytically ! ! D20 D(2,3,8,12) 178.658 calculate D2E/DX2 analytically ! ! D21 D(4,3,8,10) -174.9175 calculate D2E/DX2 analytically ! ! D22 D(4,3,8,12) 5.6971 calculate D2E/DX2 analytically ! ! D23 D(3,4,15,17) 39.9618 calculate D2E/DX2 analytically ! ! D24 D(9,4,15,17) 164.7386 calculate D2E/DX2 analytically ! ! D25 D(2,7,11,10) -0.8435 calculate D2E/DX2 analytically ! ! D26 D(2,7,11,14) 179.4658 calculate D2E/DX2 analytically ! ! D27 D(5,7,11,10) 179.2436 calculate D2E/DX2 analytically ! ! D28 D(5,7,11,14) -0.4471 calculate D2E/DX2 analytically ! ! D29 D(3,8,10,11) 1.3384 calculate D2E/DX2 analytically ! ! D30 D(3,8,10,13) -179.1015 calculate D2E/DX2 analytically ! ! D31 D(12,8,10,11) -179.303 calculate D2E/DX2 analytically ! ! D32 D(12,8,10,13) 0.2571 calculate D2E/DX2 analytically ! ! D33 D(8,10,11,7) 0.089 calculate D2E/DX2 analytically ! ! D34 D(8,10,11,14) 179.7913 calculate D2E/DX2 analytically ! ! D35 D(13,10,11,7) -179.4884 calculate D2E/DX2 analytically ! ! D36 D(13,10,11,14) 0.2139 calculate D2E/DX2 analytically ! ! D37 D(4,15,17,16) -102.0818 calculate D2E/DX2 analytically ! ! D38 D(18,15,17,16) -134.3385 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 -0.385864 0.090296 0.037252 2 6 0 -1.534375 0.416946 0.717644 3 6 0 -1.765066 1.766682 1.225061 4 6 0 -0.851477 2.764163 1.017394 5 1 0 -2.310757 -1.623800 0.711701 6 1 0 0.188989 0.815843 -0.526292 7 6 0 -2.492085 -0.619652 1.093843 8 6 0 -2.917885 1.986741 2.092887 9 1 0 -0.889923 3.703539 1.555528 10 6 0 -3.780470 0.988563 2.395859 11 6 0 -3.559663 -0.347334 1.880943 12 1 0 -3.060137 2.996289 2.479521 13 1 0 -4.648610 1.152214 3.030601 14 1 0 -4.278397 -1.120155 2.153916 15 8 0 0.781373 1.852952 1.978886 16 8 0 0.782946 -0.648041 2.735976 17 16 0 1.042307 0.431390 1.841161 18 1 0 -0.108300 2.750994 0.227613 19 1 0 -0.184892 -0.927544 -0.272374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374304 0.000000 3 C 2.474542 1.460300 0.000000 4 C 2.885660 2.462849 1.368480 0.000000 5 H 2.664249 2.183449 3.472274 4.634346 0.000000 6 H 1.083723 2.162517 2.790997 2.694715 3.705836 7 C 2.461012 1.460572 2.498072 3.761335 1.089599 8 C 3.772701 2.503927 1.459637 2.455832 3.913092 9 H 3.951552 3.452400 2.150930 1.083280 5.577756 10 C 4.230043 2.861485 2.457253 3.692143 3.438152 11 C 3.696446 2.457474 2.849531 4.214427 2.134539 12 H 4.643405 3.476373 2.182387 2.658924 5.003197 13 H 5.315902 3.948271 3.457220 4.590163 4.306868 14 H 4.593177 3.457631 3.938710 5.303149 2.491034 15 O 2.870425 3.002588 2.657075 2.102610 4.822327 16 O 3.032222 3.252359 3.821795 4.155478 3.823715 17 S 2.325964 2.811013 3.169217 3.115581 4.091764 18 H 2.681901 2.778777 2.169941 1.084545 4.921787 19 H 1.082708 2.146834 3.463830 3.966930 2.443865 6 7 8 9 10 6 H 0.000000 7 C 3.445815 0.000000 8 C 4.228921 2.823593 0.000000 9 H 3.719787 4.633579 2.710863 0.000000 10 C 4.932079 2.437527 1.353589 4.053704 0.000000 11 C 4.604362 1.354033 2.429960 4.862405 1.448626 12 H 4.934175 3.913798 1.090371 2.462478 2.134676 13 H 6.013901 3.397225 2.138025 4.776278 1.087817 14 H 5.557801 2.136626 3.392273 5.925188 2.180174 15 O 2.775325 4.196737 3.703431 2.529255 4.661700 16 O 3.624657 3.663774 4.588223 4.809178 4.859930 17 S 2.545740 3.762327 4.262113 3.810783 4.886442 18 H 2.097991 4.218298 3.457903 1.811528 4.614356 19 H 1.801017 2.698979 4.642927 5.028442 4.870227 11 12 13 14 15 11 C 0.000000 12 H 3.433313 0.000000 13 H 2.180863 2.495505 0.000000 14 H 1.090113 4.305262 2.463593 0.000000 15 O 4.867796 4.039190 5.575110 5.871224 0.000000 16 O 4.436187 5.302471 5.729705 5.116530 2.613074 17 S 4.667561 4.880191 5.858404 5.551127 1.451859 18 H 4.923925 3.720833 5.570211 6.007174 2.159850 19 H 4.045058 5.588956 5.929571 4.762433 3.705806 16 17 18 19 16 O 0.000000 17 S 1.425879 0.000000 18 H 4.317365 3.050902 0.000000 19 H 3.172539 2.796382 3.713152 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 -0.678253 -0.620827 1.546165 2 6 0 0.489793 -0.335301 0.880691 3 6 0 0.762643 0.998472 0.352411 4 6 0 -0.129567 2.021686 0.524838 5 1 0 1.215341 -2.393857 0.938804 6 1 0 -1.244872 0.129141 2.085561 7 6 0 1.428111 -1.401910 0.541318 8 6 0 1.935670 1.173769 -0.498365 9 1 0 -0.058461 2.949389 -0.029964 10 6 0 2.778563 0.149278 -0.766976 11 6 0 2.515801 -1.170760 -0.231278 12 1 0 2.109595 2.171979 -0.901151 13 1 0 3.661538 0.279581 -1.388846 14 1 0 3.219944 -1.965927 -0.476714 15 8 0 -1.767198 1.132284 -0.448864 16 8 0 -1.817150 -1.381946 -1.159012 17 16 0 -2.065531 -0.279612 -0.289357 18 1 0 -0.886657 2.041715 1.301145 19 1 0 -0.909717 -1.627368 1.871060 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575657 0.8107288 0.6888781 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0630478240 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: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\lqe_ex3_endo_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540825288942E-02 A.U. after 2 cycles NFock= 1 Conv=0.90D-09 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.02D-01 Max=4.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.74D-02 Max=8.74D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.71D-02 Max=2.46D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.80D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.34D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.81D-04 Max=3.16D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=9.92D-05 Max=9.24D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.75D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.29D-06 Max=1.00D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=2.41D-06 Max=2.62D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=6.32D-07 Max=5.57D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.27D-07 Max=9.93D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.43D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.31D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 106.48 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 -- -1.16686 -1.09743 -1.08153 -1.01589 -0.98975 Alpha occ. eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74640 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59126 -0.56410 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43961 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39985 -0.37826 -0.34187 -0.31061 Alpha virt. eigenvalues -- -0.03546 -0.00815 0.02267 0.03184 0.04513 Alpha virt. eigenvalues -- 0.09321 0.10418 0.14093 0.14312 0.15867 Alpha virt. eigenvalues -- 0.16929 0.18169 0.18731 0.19370 0.20682 Alpha virt. eigenvalues -- 0.20817 0.21282 0.21435 0.21470 0.22320 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23314 0.28455 0.29399 Alpha virt. eigenvalues -- 0.30003 0.30518 0.33596 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.529696 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.808386 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.142026 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.101344 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.838215 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826680 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.243046 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.079234 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852584 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.209089 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.058273 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856489 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 0.846396 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857457 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.645441 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.621890 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.808460 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848882 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.826411 Mulliken charges: 1 1 C -0.529696 2 C 0.191614 3 C -0.142026 4 C -0.101344 5 H 0.161785 6 H 0.173320 7 C -0.243046 8 C -0.079234 9 H 0.147416 10 C -0.209089 11 C -0.058273 12 H 0.143511 13 H 0.153604 14 H 0.142543 15 O -0.645441 16 O -0.621890 17 S 1.191540 18 H 0.151118 19 H 0.173589 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.182786 2 C 0.191614 3 C -0.142026 4 C 0.197190 7 C -0.081261 8 C 0.064277 10 C -0.055486 11 C 0.084270 15 O -0.645441 16 O -0.621890 17 S 1.191540 APT charges: 1 1 C -0.820394 2 C 0.421929 3 C -0.389537 4 C 0.035741 5 H 0.181025 6 H 0.186397 7 C -0.377348 8 C 0.002391 9 H 0.187640 10 C -0.388966 11 C 0.092282 12 H 0.161256 13 H 0.194635 14 H 0.172859 15 O -0.518974 16 O -0.584895 17 S 1.084187 18 H 0.133612 19 H 0.226151 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.407846 2 C 0.421929 3 C -0.389537 4 C 0.356993 7 C -0.196323 8 C 0.163647 10 C -0.194331 11 C 0.265141 15 O -0.518974 16 O -0.584895 17 S 1.084187 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4331 Y= 1.3985 Z= 2.4960 Tot= 2.8937 N-N= 3.410630478240D+02 E-N=-6.107064013533D+02 KE=-3.438851313035D+01 Exact polarizability: 132.277 -0.511 127.153 -18.892 -2.746 60.005 Approx polarizability: 99.492 -5.267 124.265 -19.018 1.584 50.921 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -334.0536 -0.8819 -0.3622 -0.0107 1.3648 1.4342 Low frequencies --- 2.1366 63.4953 84.1456 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2669533 16.0717670 44.7086597 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -334.0536 63.4953 84.1455 Red. masses -- 7.0691 7.4414 5.2901 Frc consts -- 0.4648 0.0177 0.0221 IR Inten -- 32.7402 1.6164 0.0350 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.01 0.26 0.03 -0.04 -0.10 0.05 -0.08 -0.05 2 6 0.00 0.00 0.06 0.03 -0.02 -0.10 0.06 -0.05 -0.01 3 6 0.03 0.07 0.04 0.06 0.01 -0.02 -0.01 -0.06 -0.08 4 6 0.32 0.17 0.22 0.01 -0.02 -0.07 0.01 -0.06 -0.03 5 1 0.00 -0.02 -0.02 -0.04 -0.05 -0.29 0.30 0.05 0.31 6 1 -0.03 0.04 -0.06 0.07 -0.06 -0.03 -0.01 -0.10 -0.09 7 6 0.01 -0.02 -0.02 0.03 -0.01 -0.15 0.20 0.02 0.17 8 6 0.05 0.01 -0.01 0.16 0.09 0.15 -0.06 -0.07 -0.16 9 1 0.44 0.26 0.40 0.04 0.00 -0.04 -0.04 -0.06 -0.05 10 6 0.00 0.00 -0.02 0.21 0.11 0.18 0.06 -0.01 -0.01 11 6 -0.01 -0.02 -0.01 0.12 0.06 0.00 0.22 0.04 0.20 12 1 0.05 0.00 -0.02 0.21 0.12 0.26 -0.18 -0.11 -0.32 13 1 0.00 -0.04 -0.04 0.30 0.18 0.32 0.03 -0.01 -0.04 14 1 0.00 -0.01 -0.02 0.13 0.07 -0.01 0.34 0.10 0.38 15 8 -0.30 -0.10 -0.15 0.08 -0.04 -0.14 -0.11 0.04 0.13 16 8 -0.03 -0.05 -0.02 -0.42 -0.14 0.16 -0.17 0.14 -0.16 17 16 -0.09 -0.01 -0.13 -0.10 0.02 0.04 -0.08 0.02 0.00 18 1 -0.05 0.00 -0.14 -0.04 -0.05 -0.12 0.09 -0.04 0.05 19 1 0.15 0.02 0.25 0.03 -0.06 -0.15 0.08 -0.09 -0.04 4 5 6 A A A Frequencies -- 115.1962 176.8070 224.0241 Red. masses -- 6.5584 8.9242 4.8682 Frc consts -- 0.0513 0.1644 0.1439 IR Inten -- 2.6466 1.3584 19.2893 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.08 0.06 -0.01 -0.16 -0.08 0.20 -0.03 0.31 2 6 0.03 -0.02 0.13 -0.03 -0.15 -0.10 0.07 -0.05 0.12 3 6 -0.03 -0.01 0.13 -0.08 -0.11 -0.06 -0.07 -0.07 -0.01 4 6 -0.04 -0.03 0.19 -0.03 -0.11 0.09 -0.20 -0.15 -0.20 5 1 0.25 0.06 0.29 0.09 -0.10 -0.12 0.03 -0.08 -0.09 6 1 -0.08 -0.12 0.01 0.01 -0.20 0.00 0.14 -0.01 0.19 7 6 0.10 0.03 0.15 0.06 -0.08 -0.07 0.03 -0.06 -0.03 8 6 -0.16 0.01 -0.05 -0.11 -0.05 -0.09 -0.02 -0.01 0.08 9 1 -0.06 0.00 0.23 -0.01 -0.03 0.22 -0.27 -0.22 -0.34 10 6 -0.19 0.02 -0.17 0.03 0.04 0.02 0.02 0.03 0.06 11 6 -0.02 0.04 -0.02 0.14 0.03 0.08 -0.02 -0.03 -0.09 12 1 -0.25 0.00 -0.11 -0.24 -0.07 -0.18 0.00 0.03 0.16 13 1 -0.32 0.01 -0.36 0.04 0.10 0.05 0.08 0.10 0.16 14 1 0.01 0.08 -0.03 0.27 0.11 0.19 -0.08 -0.03 -0.24 15 8 0.28 0.01 -0.18 -0.10 0.16 -0.18 -0.05 0.06 -0.11 16 8 -0.21 -0.10 0.04 0.31 -0.05 0.38 -0.01 0.11 -0.06 17 16 0.08 0.07 -0.10 -0.10 0.18 -0.03 0.02 0.06 -0.01 18 1 -0.02 -0.08 0.20 -0.03 -0.19 0.09 -0.15 -0.06 -0.15 19 1 0.02 -0.10 0.00 -0.04 -0.19 -0.19 0.21 -0.01 0.37 7 8 9 A A A Frequencies -- 242.7292 295.2098 304.7548 Red. masses -- 3.9089 14.1809 9.0961 Frc consts -- 0.1357 0.7281 0.4977 IR Inten -- 0.1971 60.3297 70.9338 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.13 0.03 0.01 -0.03 0.08 0.18 0.16 2 6 0.09 0.02 0.09 0.04 0.04 0.02 0.04 0.02 0.04 3 6 0.10 0.02 0.11 -0.01 0.01 -0.04 0.06 -0.02 -0.03 4 6 -0.02 -0.04 -0.09 -0.09 -0.02 -0.09 -0.04 -0.09 0.04 5 1 0.28 0.10 0.37 0.02 0.03 0.10 -0.06 -0.02 -0.14 6 1 -0.07 -0.08 -0.11 -0.10 0.00 -0.15 0.05 0.33 -0.09 7 6 0.15 0.05 0.16 0.02 0.00 0.04 -0.01 0.01 -0.05 8 6 0.14 0.04 0.16 0.05 -0.01 0.05 0.01 0.01 -0.07 9 1 -0.04 -0.09 -0.18 -0.20 -0.09 -0.21 -0.22 -0.11 -0.02 10 6 -0.04 -0.04 -0.13 0.02 -0.04 0.03 0.07 0.04 0.02 11 6 -0.03 -0.03 -0.12 -0.04 -0.06 -0.06 0.01 0.03 -0.02 12 1 0.27 0.09 0.36 0.15 0.01 0.15 -0.04 0.00 -0.11 13 1 -0.14 -0.07 -0.27 0.07 -0.02 0.11 0.12 0.04 0.09 14 1 -0.12 -0.07 -0.25 -0.12 -0.09 -0.15 -0.03 0.01 -0.07 15 8 -0.08 0.01 -0.03 -0.27 0.22 0.48 0.34 -0.09 0.25 16 8 0.06 0.01 0.03 -0.15 -0.34 0.22 0.12 -0.06 0.02 17 16 -0.12 0.01 -0.01 0.21 0.09 -0.32 -0.31 -0.01 -0.18 18 1 -0.07 -0.01 -0.14 0.09 0.07 0.09 0.18 -0.11 0.26 19 1 -0.05 -0.07 -0.24 0.01 0.00 -0.07 0.02 0.27 0.36 10 11 12 A A A Frequencies -- 348.8267 420.3285 434.7573 Red. masses -- 2.7520 2.6375 2.5784 Frc consts -- 0.1973 0.2746 0.2871 IR Inten -- 15.2993 2.7127 9.3358 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.24 -0.05 0.11 -0.11 -0.05 -0.08 0.02 -0.02 2 6 0.06 -0.01 -0.04 0.06 0.15 -0.01 -0.03 -0.07 0.03 3 6 0.05 -0.01 -0.03 -0.01 0.13 -0.09 -0.09 -0.11 -0.12 4 6 -0.10 -0.17 0.16 -0.11 0.02 0.09 0.10 0.02 0.02 5 1 0.03 -0.01 0.04 -0.12 0.10 0.12 0.26 0.04 0.27 6 1 0.12 0.43 -0.14 -0.06 -0.33 0.07 -0.09 0.11 -0.14 7 6 0.03 -0.03 0.01 -0.03 0.06 0.06 0.10 0.02 0.13 8 6 0.05 0.01 -0.01 0.03 -0.02 -0.09 -0.06 -0.01 -0.05 9 1 -0.29 -0.05 0.34 -0.32 0.10 0.21 0.21 0.04 0.08 10 6 0.02 -0.02 -0.01 0.04 -0.07 0.10 0.08 0.08 0.10 11 6 0.02 -0.02 -0.01 -0.07 -0.10 -0.03 -0.09 0.01 -0.15 12 1 0.06 0.01 0.01 0.10 -0.07 -0.17 -0.07 0.03 0.02 13 1 0.02 -0.04 -0.02 0.16 -0.09 0.26 0.29 0.19 0.41 14 1 0.02 -0.02 -0.02 -0.22 -0.19 -0.15 -0.26 -0.05 -0.46 15 8 -0.09 0.02 -0.07 0.02 -0.01 -0.03 0.01 -0.01 -0.01 16 8 -0.03 0.00 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 17 16 0.03 -0.01 0.02 -0.02 0.00 0.01 0.01 0.00 0.01 18 1 -0.04 -0.44 0.24 -0.01 -0.21 0.20 0.11 0.07 0.03 19 1 -0.17 0.34 0.15 0.32 -0.22 -0.22 -0.11 0.07 0.12 13 14 15 A A A Frequencies -- 448.0752 490.1235 558.0319 Red. masses -- 2.8209 4.8935 6.7868 Frc consts -- 0.3337 0.6926 1.2452 IR Inten -- 6.1205 0.6714 1.6893 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.03 -0.07 0.13 0.12 -0.13 -0.14 0.03 0.10 2 6 0.12 0.03 0.21 0.16 -0.04 -0.11 -0.14 0.07 0.05 3 6 0.11 0.01 0.19 -0.15 0.10 0.08 -0.15 0.04 0.07 4 6 0.03 -0.02 -0.02 -0.07 0.21 0.00 -0.12 0.10 0.07 5 1 -0.19 -0.09 -0.37 0.05 -0.11 0.03 0.13 0.30 -0.09 6 1 -0.04 0.01 -0.02 0.27 0.30 -0.23 -0.14 0.03 0.10 7 6 -0.02 -0.01 -0.06 0.13 -0.16 -0.02 0.11 0.30 -0.15 8 6 -0.09 -0.05 -0.12 -0.17 -0.04 0.10 -0.02 -0.34 0.11 9 1 -0.07 -0.16 -0.26 0.12 0.15 -0.09 -0.07 0.11 0.10 10 6 0.07 0.04 0.07 -0.16 -0.05 0.14 0.22 -0.12 -0.12 11 6 0.00 0.01 -0.03 0.11 -0.18 -0.05 0.24 -0.08 -0.14 12 1 -0.36 -0.14 -0.46 -0.10 -0.08 0.02 -0.01 -0.31 0.13 13 1 0.09 0.07 0.10 -0.16 0.12 0.15 0.17 0.14 -0.13 14 1 -0.13 -0.04 -0.23 0.16 -0.07 -0.18 0.10 -0.23 0.00 15 8 -0.06 0.01 -0.03 0.03 -0.01 0.01 0.00 0.00 -0.01 16 8 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 17 16 -0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 18 1 0.08 0.11 0.02 -0.14 0.40 -0.09 -0.13 0.12 0.07 19 1 -0.17 0.00 -0.23 -0.02 0.21 0.01 -0.11 0.03 0.13 16 17 18 A A A Frequencies -- 702.9940 711.1091 747.8091 Red. masses -- 1.1942 2.2555 1.1284 Frc consts -- 0.3477 0.6720 0.3718 IR Inten -- 23.6499 0.2128 5.8685 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.02 -0.01 -0.06 0.01 0.05 0.03 2 6 -0.02 -0.01 -0.04 0.12 0.04 0.20 0.03 0.01 0.05 3 6 0.03 0.02 0.05 -0.12 -0.05 -0.17 -0.03 -0.02 -0.04 4 6 -0.04 -0.04 -0.05 0.00 0.02 0.00 0.00 0.00 -0.01 5 1 -0.01 0.00 0.00 -0.32 -0.15 -0.53 0.05 0.02 0.07 6 1 -0.03 0.01 -0.06 -0.28 -0.02 -0.30 0.35 -0.04 0.49 7 6 0.01 0.01 0.02 0.00 -0.01 -0.01 -0.01 0.00 -0.01 8 6 0.01 0.00 -0.01 0.02 0.01 0.03 -0.01 -0.01 -0.01 9 1 0.36 0.21 0.41 0.18 0.17 0.29 0.15 0.09 0.18 10 6 0.03 0.01 0.02 -0.02 -0.01 -0.04 -0.01 0.00 -0.01 11 6 -0.01 0.00 -0.01 0.04 0.01 0.05 0.00 0.00 -0.01 12 1 -0.17 -0.08 -0.27 0.13 0.06 0.21 0.06 0.03 0.11 13 1 -0.05 -0.04 -0.10 -0.12 -0.04 -0.18 0.06 0.03 0.10 14 1 -0.10 -0.04 -0.13 -0.04 -0.02 -0.08 0.06 0.03 0.09 15 8 0.02 0.00 0.03 0.01 -0.01 0.01 0.01 -0.01 0.01 16 8 0.00 0.01 0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 17 16 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 18 1 -0.46 -0.23 -0.45 -0.09 -0.11 -0.08 -0.12 -0.07 -0.12 19 1 0.06 0.02 0.11 0.10 0.02 0.10 -0.35 -0.08 -0.59 19 20 21 A A A Frequencies -- 812.5942 821.9305 853.9937 Red. masses -- 1.2639 5.8124 2.9225 Frc consts -- 0.4917 2.3135 1.2558 IR Inten -- 41.4570 3.1843 32.8450 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.14 0.00 -0.09 0.10 0.07 -0.07 2 6 -0.03 -0.01 -0.05 0.10 -0.05 -0.06 0.06 0.10 -0.07 3 6 -0.02 -0.01 -0.05 -0.10 0.03 0.05 0.01 -0.14 0.01 4 6 0.01 0.02 0.01 -0.11 0.11 0.05 0.07 -0.13 0.01 5 1 -0.13 -0.05 -0.20 0.01 -0.23 -0.01 -0.17 0.18 0.00 6 1 0.20 0.00 0.24 0.30 0.15 -0.12 0.11 -0.12 0.17 7 6 0.03 0.01 0.05 -0.10 -0.17 0.12 -0.05 0.16 0.00 8 6 0.04 0.02 0.05 0.02 -0.23 0.06 -0.10 -0.08 0.08 9 1 -0.09 -0.02 -0.06 -0.02 0.05 -0.05 0.52 -0.14 0.02 10 6 0.03 0.01 0.05 0.28 0.04 -0.20 -0.06 -0.01 0.03 11 6 0.03 0.01 0.04 -0.22 0.26 0.08 -0.03 0.03 0.01 12 1 -0.17 -0.07 -0.26 -0.10 -0.16 0.13 -0.15 -0.03 0.18 13 1 -0.33 -0.13 -0.48 0.26 -0.07 -0.19 -0.06 0.13 0.06 14 1 -0.27 -0.12 -0.43 -0.28 0.16 0.11 -0.10 -0.05 0.08 15 8 0.00 0.02 -0.01 0.00 0.01 -0.01 0.00 0.13 -0.02 16 8 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.01 -0.08 -0.05 17 16 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.03 0.01 18 1 0.16 0.05 0.15 -0.13 0.29 0.03 0.12 0.15 0.03 19 1 -0.11 -0.02 -0.13 0.04 0.05 -0.02 0.55 -0.02 0.03 22 23 24 A A A Frequencies -- 894.0254 898.2343 948.7416 Red. masses -- 2.9043 1.9618 1.5130 Frc consts -- 1.3677 0.9326 0.8024 IR Inten -- 60.1181 43.0914 4.0215 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.05 0.05 -0.04 0.00 0.01 -0.04 0.09 0.02 2 6 -0.03 -0.04 -0.01 0.04 0.01 0.09 -0.02 0.02 0.00 3 6 0.04 0.06 0.05 -0.03 0.00 -0.05 -0.02 -0.01 0.00 4 6 -0.05 0.06 0.00 -0.01 0.05 -0.01 -0.07 -0.04 0.09 5 1 -0.19 -0.19 -0.42 0.35 0.06 0.46 0.10 -0.04 0.11 6 1 0.20 0.02 0.25 -0.10 -0.07 0.03 -0.34 -0.27 0.13 7 6 0.07 -0.05 0.08 -0.04 -0.08 -0.08 0.01 -0.08 -0.02 8 6 0.02 0.05 -0.11 0.06 0.03 0.05 0.03 0.04 -0.08 9 1 0.08 0.16 0.16 0.01 0.13 0.15 0.32 -0.21 -0.22 10 6 -0.02 -0.02 -0.07 0.05 0.02 0.05 0.05 0.02 0.00 11 6 0.04 -0.01 0.02 -0.03 -0.02 -0.07 0.04 -0.02 0.02 12 1 0.31 0.11 0.19 -0.23 -0.10 -0.41 0.16 0.09 0.12 13 1 0.26 0.00 0.33 -0.15 -0.08 -0.25 -0.04 -0.12 -0.15 14 1 -0.02 -0.02 -0.17 0.26 0.12 0.30 -0.03 -0.02 -0.17 15 8 0.01 0.21 -0.02 0.01 0.12 -0.02 0.00 -0.01 0.00 16 8 0.02 -0.13 -0.09 0.01 -0.07 -0.05 0.00 0.00 0.00 17 16 -0.04 -0.04 0.03 -0.02 -0.03 0.02 0.00 0.00 0.00 18 1 -0.01 0.10 0.04 0.10 0.00 0.10 -0.22 0.48 -0.12 19 1 -0.03 0.02 0.30 0.09 -0.01 0.10 0.28 -0.07 -0.16 25 26 27 A A A Frequencies -- 959.0094 962.0475 985.2736 Red. masses -- 1.5529 1.5215 1.6856 Frc consts -- 0.8415 0.8297 0.9641 IR Inten -- 3.9144 2.9342 2.9924 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.12 0.02 0.00 0.03 0.01 0.01 -0.01 0.00 2 6 -0.03 0.01 -0.04 0.00 0.00 0.00 0.01 0.00 0.02 3 6 0.02 0.00 0.00 0.04 0.02 0.03 -0.01 -0.01 -0.02 4 6 0.03 0.03 -0.05 0.04 0.03 -0.07 -0.01 0.00 0.01 5 1 -0.06 -0.16 -0.22 0.22 0.03 0.27 0.21 0.10 0.34 6 1 -0.37 -0.34 0.22 -0.13 -0.08 0.00 -0.01 0.04 -0.08 7 6 0.05 -0.09 0.06 -0.03 -0.05 -0.06 -0.06 -0.01 -0.09 8 6 0.00 -0.03 0.08 -0.10 -0.07 -0.06 0.05 0.02 0.06 9 1 -0.19 0.11 0.11 -0.22 0.16 0.17 0.03 -0.01 -0.01 10 6 -0.02 0.01 -0.06 0.03 0.02 0.05 -0.07 -0.03 -0.11 11 6 0.00 0.01 -0.02 0.04 0.04 0.05 0.08 0.03 0.13 12 1 -0.23 -0.09 -0.17 0.25 0.10 0.49 -0.16 -0.07 -0.25 13 1 0.14 0.19 0.22 -0.19 0.03 -0.25 0.27 0.09 0.41 14 1 0.13 0.11 -0.03 -0.17 -0.03 -0.33 -0.36 -0.16 -0.51 15 8 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.01 0.00 16 8 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 18 1 0.14 -0.24 0.09 0.10 -0.36 0.03 0.00 0.05 0.01 19 1 0.39 -0.10 -0.21 0.10 -0.02 -0.04 -0.07 0.01 -0.02 28 29 30 A A A Frequencies -- 1037.4405 1054.8099 1106.2047 Red. masses -- 1.3557 1.2913 1.7956 Frc consts -- 0.8597 0.8465 1.2946 IR Inten -- 112.2758 6.1857 5.2022 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.01 -0.08 -0.01 0.01 -0.02 0.00 0.02 0.00 2 6 0.03 0.01 0.04 0.00 0.00 0.01 0.01 -0.04 0.00 3 6 0.00 0.00 0.00 -0.02 -0.01 -0.04 0.02 0.02 -0.02 4 6 0.00 0.02 0.00 0.09 0.03 0.08 -0.01 -0.01 0.01 5 1 0.07 0.00 0.07 0.00 0.00 -0.01 0.50 -0.15 -0.30 6 1 0.46 -0.05 0.56 0.05 -0.01 0.08 -0.05 -0.03 0.00 7 6 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.03 0.05 -0.03 8 6 0.00 0.01 -0.01 -0.01 -0.01 0.01 0.01 -0.06 0.01 9 1 0.01 0.03 0.03 -0.43 -0.23 -0.41 0.05 -0.02 -0.02 10 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.10 -0.11 0.09 11 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.04 0.16 -0.02 12 1 0.02 0.01 0.00 -0.04 -0.02 -0.02 0.46 -0.25 -0.25 13 1 0.01 -0.01 0.01 -0.01 0.04 0.01 -0.03 -0.32 0.11 14 1 0.00 0.01 -0.04 0.00 0.00 0.00 0.07 0.27 -0.12 15 8 -0.02 -0.07 0.00 0.02 0.04 0.01 0.00 0.00 0.00 16 8 -0.01 0.04 0.03 0.01 -0.04 -0.03 0.00 0.00 0.00 17 16 0.00 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 18 1 0.02 0.01 0.03 -0.50 -0.29 -0.47 -0.02 0.05 0.00 19 1 0.39 0.06 0.52 0.08 0.00 0.05 0.05 -0.02 -0.04 31 32 33 A A A Frequencies -- 1167.2203 1185.7043 1194.5106 Red. masses -- 1.3588 13.4892 1.0617 Frc consts -- 1.0907 11.1735 0.8926 IR Inten -- 6.2827 185.4567 2.8518 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.01 0.00 0.01 0.03 0.00 0.01 0.00 2 6 -0.02 0.08 0.00 0.01 -0.01 -0.01 0.01 -0.04 0.00 3 6 0.05 0.05 -0.06 0.00 -0.05 0.00 0.02 0.03 -0.02 4 6 0.00 -0.04 0.02 0.04 0.07 0.04 -0.01 0.00 0.01 5 1 -0.28 0.06 0.16 0.05 -0.03 -0.07 0.24 -0.12 -0.12 6 1 0.05 0.04 -0.02 0.01 -0.01 0.04 -0.03 -0.03 0.02 7 6 -0.01 -0.06 0.02 0.01 0.01 0.00 -0.02 0.00 0.01 8 6 -0.01 -0.07 0.03 0.00 0.03 -0.01 -0.01 0.01 0.00 9 1 0.16 -0.09 -0.07 -0.16 -0.01 -0.11 0.03 -0.01 -0.01 10 6 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 11 6 0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 12 1 0.27 -0.17 -0.14 -0.22 0.11 0.12 0.25 -0.09 -0.15 13 1 -0.13 0.54 -0.06 0.07 -0.31 0.04 -0.14 0.62 -0.08 14 1 0.31 0.38 -0.31 -0.06 -0.08 0.05 -0.34 -0.41 0.34 15 8 0.00 0.01 0.00 0.06 0.34 -0.05 0.00 0.00 0.00 16 8 0.00 0.02 0.01 -0.10 0.45 0.35 0.00 0.01 0.01 17 16 0.00 -0.01 -0.01 0.01 -0.40 -0.16 0.00 -0.01 0.00 18 1 -0.02 0.05 -0.02 -0.21 -0.15 -0.18 -0.01 0.04 0.00 19 1 -0.18 0.03 0.09 -0.01 -0.03 -0.13 0.02 -0.01 -0.01 34 35 36 A A A Frequencies -- 1272.7813 1307.3523 1322.7524 Red. masses -- 1.3230 1.1621 1.1883 Frc consts -- 1.2627 1.1702 1.2250 IR Inten -- 1.4711 20.4086 25.6623 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.01 -0.02 0.00 0.01 -0.02 -0.01 0.01 2 6 -0.04 0.10 0.00 -0.04 -0.02 0.03 -0.03 0.06 0.01 3 6 0.06 0.05 -0.06 -0.03 -0.04 0.03 -0.04 0.03 0.02 4 6 -0.01 -0.03 0.02 0.00 0.00 -0.01 -0.02 0.02 0.00 5 1 0.57 -0.27 -0.30 0.07 -0.03 -0.04 0.08 -0.06 -0.04 6 1 0.09 0.11 -0.05 0.30 0.44 -0.26 0.13 0.20 -0.10 7 6 -0.01 -0.03 0.01 -0.03 0.03 0.01 0.01 -0.04 0.00 8 6 0.00 -0.03 0.01 0.04 0.02 -0.03 -0.03 0.01 0.02 9 1 0.10 -0.05 -0.03 -0.18 0.08 0.12 0.47 -0.22 -0.32 10 6 -0.01 -0.02 0.01 0.01 -0.01 -0.01 0.01 0.05 -0.02 11 6 -0.01 -0.03 0.01 -0.01 -0.04 0.01 0.01 -0.02 0.00 12 1 -0.54 0.19 0.31 0.08 0.00 -0.05 0.20 -0.07 -0.11 13 1 -0.03 0.08 0.00 -0.03 0.19 -0.03 0.07 -0.20 0.01 14 1 0.05 0.04 -0.04 0.14 0.15 -0.13 -0.05 -0.10 0.06 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.08 -0.01 -0.03 0.14 -0.03 0.12 -0.58 0.16 19 1 -0.07 0.00 0.02 0.52 -0.24 -0.34 0.14 -0.08 -0.10 37 38 39 A A A Frequencies -- 1359.2781 1382.5839 1446.7712 Red. masses -- 1.8930 1.9374 6.5343 Frc consts -- 2.0607 2.1820 8.0584 IR Inten -- 5.7077 11.0054 22.7546 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.03 0.04 0.07 0.00 -0.05 0.05 -0.03 -0.03 2 6 -0.04 0.09 0.01 -0.04 0.09 -0.01 -0.11 0.36 -0.02 3 6 0.08 0.04 -0.07 -0.06 -0.06 0.05 -0.23 -0.24 0.22 4 6 0.04 -0.07 0.00 0.06 -0.06 -0.02 0.05 0.00 -0.03 5 1 -0.20 0.04 0.12 0.42 -0.20 -0.22 -0.05 -0.02 0.04 6 1 0.15 0.24 -0.11 -0.04 -0.16 0.09 0.06 0.04 -0.02 7 6 0.08 -0.10 -0.02 -0.05 0.02 0.03 0.17 -0.18 -0.06 8 6 -0.09 -0.04 0.07 -0.05 0.03 0.03 0.20 0.03 -0.15 9 1 -0.24 0.08 0.20 -0.26 0.08 0.18 -0.22 0.05 0.11 10 6 -0.03 0.07 0.00 0.04 0.13 -0.06 -0.06 -0.16 0.08 11 6 0.04 0.06 -0.04 -0.01 -0.13 0.04 0.00 0.18 -0.05 12 1 0.13 -0.11 -0.05 0.46 -0.17 -0.25 -0.01 0.05 0.00 13 1 0.08 -0.42 0.06 0.09 -0.17 -0.01 -0.15 0.39 -0.01 14 1 -0.25 -0.31 0.25 0.13 0.06 -0.10 -0.26 -0.20 0.23 15 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.06 0.42 -0.13 0.00 0.18 -0.07 0.02 -0.11 0.01 19 1 0.14 -0.11 -0.10 -0.23 0.15 0.15 -0.23 0.12 0.10 40 41 42 A A A Frequencies -- 1575.0998 1650.0210 1661.7636 Red. masses -- 8.4111 9.6648 9.8388 Frc consts -- 12.2947 15.5032 16.0077 IR Inten -- 116.2298 76.2750 9.7723 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.10 -0.20 -0.32 -0.07 0.20 -0.08 -0.01 0.05 2 6 -0.34 -0.20 0.24 0.43 0.04 -0.24 0.08 0.02 -0.04 3 6 -0.21 0.38 0.00 -0.35 0.30 0.11 0.15 -0.17 -0.03 4 6 0.13 -0.25 -0.05 0.23 -0.27 -0.06 -0.14 0.16 0.04 5 1 -0.21 0.13 0.09 0.11 0.01 -0.06 0.05 0.15 -0.07 6 1 0.16 -0.15 0.15 -0.15 0.15 0.03 -0.05 0.04 0.02 7 6 0.16 0.00 -0.10 0.06 0.05 -0.06 0.31 0.07 -0.22 8 6 0.14 -0.11 -0.05 0.04 0.00 -0.02 0.24 -0.29 -0.08 9 1 0.08 -0.16 0.05 -0.07 -0.14 0.12 0.01 0.08 -0.06 10 6 -0.07 0.08 0.02 0.04 -0.02 -0.02 -0.21 0.40 0.03 11 6 -0.09 -0.02 0.06 -0.13 -0.04 0.10 -0.31 -0.18 0.25 12 1 -0.19 0.03 0.11 -0.07 0.03 0.03 0.03 -0.19 0.05 13 1 -0.07 0.08 0.01 0.00 0.11 -0.04 -0.17 0.10 0.09 14 1 -0.08 -0.02 0.05 -0.01 0.10 -0.02 -0.18 0.03 0.11 15 8 0.04 0.06 0.01 0.01 0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 16 0.00 -0.02 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 0.21 0.06 0.01 0.18 0.04 -0.10 -0.11 -0.02 0.07 19 1 0.13 0.13 0.02 0.01 -0.19 0.00 0.00 -0.04 0.00 43 44 45 A A A Frequencies -- 1735.5154 2708.0494 2717.0863 Red. masses -- 9.6086 1.0961 1.0949 Frc consts -- 17.0517 4.7360 4.7625 IR Inten -- 37.2051 39.7843 50.7772 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.02 0.00 0.00 0.00 0.02 -0.08 -0.02 2 6 -0.09 0.03 0.05 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.09 -0.04 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.02 0.00 -0.05 -0.04 0.07 0.00 0.00 0.00 5 1 -0.04 0.18 -0.03 0.00 -0.01 0.00 -0.01 -0.06 0.02 6 1 0.01 0.01 0.01 0.00 0.01 0.00 -0.44 0.52 0.42 7 6 0.37 0.01 -0.24 0.00 0.00 0.00 0.00 0.01 0.00 8 6 -0.32 0.29 0.13 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 0.02 -0.01 0.01 0.53 -0.29 0.00 0.00 0.00 10 6 0.27 -0.32 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.34 -0.07 0.24 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.10 0.13 -0.10 -0.01 -0.05 0.02 0.00 -0.01 0.00 13 1 0.08 0.22 -0.12 0.01 0.00 -0.01 0.00 0.00 0.00 14 1 0.02 0.26 -0.08 0.00 0.00 0.00 -0.01 0.02 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.01 -0.02 0.56 -0.06 -0.56 -0.01 0.00 0.01 19 1 0.00 0.02 0.00 0.00 0.01 0.00 0.16 0.53 -0.20 46 47 48 A A A Frequencies -- 2744.2770 2747.3645 2756.1486 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7485 4.7575 4.7992 IR Inten -- 59.8198 53.2132 80.5535 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 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 0.01 0.00 5 1 0.08 0.37 -0.15 -0.07 -0.32 0.13 0.15 0.69 -0.28 6 1 -0.02 0.02 0.02 0.02 -0.02 -0.02 -0.06 0.08 0.06 7 6 -0.01 -0.03 0.01 0.01 0.02 -0.01 -0.01 -0.05 0.02 8 6 0.00 -0.04 0.01 -0.01 -0.05 0.02 0.00 -0.01 0.00 9 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.03 10 6 0.02 0.00 -0.02 0.01 -0.01 0.00 -0.03 0.00 0.02 11 6 -0.03 0.03 0.01 0.03 -0.03 -0.01 0.02 -0.03 0.00 12 1 0.09 0.55 -0.22 0.11 0.65 -0.26 0.02 0.13 -0.05 13 1 -0.30 -0.04 0.21 -0.12 -0.02 0.08 0.38 0.05 -0.27 14 1 0.37 -0.41 -0.13 -0.38 0.43 0.13 -0.25 0.28 0.09 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.03 0.00 -0.03 0.04 0.00 -0.04 0.04 0.00 -0.04 19 1 0.01 0.03 -0.01 0.00 0.00 0.00 -0.02 -0.08 0.02 49 50 51 A A A Frequencies -- 2761.7665 2765.5188 2775.8908 Red. masses -- 1.0581 1.0733 1.0533 Frc consts -- 4.7548 4.8366 4.7821 IR Inten -- 212.2218 203.2591 125.3663 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.04 0.02 -0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 -0.05 0.00 0.01 -0.02 0.00 0.01 -0.01 0.00 5 1 0.04 0.17 -0.07 -0.05 -0.22 0.09 -0.03 -0.15 0.06 6 1 0.03 -0.04 -0.03 0.10 -0.13 -0.09 -0.29 0.39 0.27 7 6 0.00 -0.01 0.01 0.01 0.02 -0.01 0.00 0.01 0.00 8 6 0.00 0.01 0.00 -0.01 -0.02 0.01 0.00 -0.01 0.00 9 1 0.04 0.61 -0.36 0.02 0.24 -0.14 0.01 0.15 -0.09 10 6 0.02 0.00 -0.01 -0.05 0.00 0.03 -0.01 0.00 0.01 11 6 0.01 -0.01 0.00 -0.02 0.02 0.01 -0.01 0.01 0.00 12 1 -0.01 -0.07 0.03 0.05 0.29 -0.12 0.01 0.08 -0.03 13 1 -0.22 -0.03 0.16 0.59 0.08 -0.41 0.10 0.01 -0.07 14 1 -0.14 0.16 0.05 0.21 -0.23 -0.07 0.08 -0.09 -0.03 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.38 0.01 0.40 -0.14 0.00 0.15 -0.09 0.00 0.10 19 1 0.02 0.08 -0.03 0.05 0.21 -0.07 -0.17 -0.70 0.23 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1088.790122226.072702619.82661 X 0.99948 -0.01443 -0.02897 Y 0.01347 0.99935 -0.03330 Z 0.02943 0.03289 0.99903 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07955 0.03891 0.03306 Rotational constants (GHZ): 1.65757 0.81073 0.68888 1 imaginary frequencies ignored. Zero-point vibrational energy 346559.2 (Joules/Mol) 82.82964 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.36 121.07 165.74 254.39 322.32 (Kelvin) 349.23 424.74 438.47 501.88 604.76 625.52 644.68 705.18 802.88 1011.45 1023.13 1075.93 1169.14 1182.57 1228.70 1286.30 1292.36 1365.03 1379.80 1384.17 1417.59 1492.64 1517.63 1591.58 1679.37 1705.96 1718.63 1831.25 1880.99 1903.14 1955.70 1989.23 2081.58 2266.21 2374.01 2390.90 2497.02 3896.27 3909.28 3948.40 3952.84 3965.48 3973.56 3978.96 3993.88 Zero-point correction= 0.131997 (Hartree/Particle) Thermal correction to Energy= 0.142191 Thermal correction to Enthalpy= 0.143135 Thermal correction to Gibbs Free Energy= 0.095969 Sum of electronic and zero-point Energies= 0.126589 Sum of electronic and thermal Energies= 0.136783 Sum of electronic and thermal Enthalpies= 0.137727 Sum of electronic and thermal Free Energies= 0.090561 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.226 38.187 99.270 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.230 Vibrational 87.449 32.225 27.775 Vibration 1 0.597 1.972 4.346 Vibration 2 0.601 1.960 3.792 Vibration 3 0.608 1.937 3.179 Vibration 4 0.628 1.871 2.362 Vibration 5 0.649 1.804 1.926 Vibration 6 0.659 1.775 1.783 Vibration 7 0.689 1.683 1.444 Vibration 8 0.696 1.665 1.391 Vibration 9 0.726 1.578 1.171 Vibration 10 0.783 1.426 0.891 Vibration 11 0.795 1.394 0.843 Vibration 12 0.807 1.365 0.802 Vibration 13 0.846 1.272 0.683 Vibration 14 0.914 1.122 0.528 Q Log10(Q) Ln(Q) Total Bot 0.720289D-44 -44.142493 -101.641846 Total V=0 0.373237D+17 16.571985 38.158405 Vib (Bot) 0.932757D-58 -58.030232 -133.619546 Vib (Bot) 1 0.325089D+01 0.512003 1.178930 Vib (Bot) 2 0.244586D+01 0.388431 0.894396 Vib (Bot) 3 0.177593D+01 0.249426 0.574325 Vib (Bot) 4 0.113723D+01 0.055848 0.128596 Vib (Bot) 5 0.881456D+00 -0.054799 -0.126180 Vib (Bot) 6 0.806808D+00 -0.093230 -0.214670 Vib (Bot) 7 0.645935D+00 -0.189811 -0.437056 Vib (Bot) 8 0.622352D+00 -0.205964 -0.474249 Vib (Bot) 9 0.529317D+00 -0.276284 -0.636168 Vib (Bot) 10 0.417638D+00 -0.379200 -0.873139 Vib (Bot) 11 0.399281D+00 -0.398722 -0.918091 Vib (Bot) 12 0.383317D+00 -0.416442 -0.958893 Vib (Bot) 13 0.338258D+00 -0.470752 -1.083947 Vib (Bot) 14 0.279053D+00 -0.554314 -1.276355 Vib (V=0) 0.483333D+03 2.684246 6.180705 Vib (V=0) 1 0.378912D+01 0.578538 1.332134 Vib (V=0) 2 0.299644D+01 0.476606 1.097425 Vib (V=0) 3 0.234497D+01 0.370138 0.852274 Vib (V=0) 4 0.174229D+01 0.241121 0.555202 Vib (V=0) 5 0.151339D+01 0.179952 0.414354 Vib (V=0) 6 0.144918D+01 0.161122 0.370997 Vib (V=0) 7 0.131684D+01 0.119534 0.275237 Vib (V=0) 8 0.129832D+01 0.113383 0.261075 Vib (V=0) 9 0.122813D+01 0.089245 0.205495 Vib (V=0) 10 0.115148D+01 0.061255 0.141045 Vib (V=0) 11 0.113986D+01 0.056853 0.130908 Vib (V=0) 12 0.113003D+01 0.053088 0.122240 Vib (V=0) 13 0.110367D+01 0.042840 0.098642 Vib (V=0) 14 0.107260D+01 0.030438 0.070085 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.902037D+06 5.955224 13.712411 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005823 -0.000001476 0.000004596 2 6 0.000010113 0.000000086 0.000006514 3 6 -0.000006482 0.000005618 -0.000005361 4 6 0.000017177 -0.000007408 0.000012612 5 1 -0.000000156 0.000000257 -0.000000286 6 1 0.000002877 -0.000001853 0.000004033 7 6 -0.000000264 -0.000000735 0.000000593 8 6 0.000001327 -0.000001157 0.000001106 9 1 -0.000003562 0.000000734 -0.000000260 10 6 -0.000000501 0.000000217 -0.000000074 11 6 0.000000261 0.000000141 -0.000000078 12 1 0.000000095 -0.000000069 0.000000446 13 1 -0.000000006 0.000000072 -0.000000110 14 1 -0.000000109 -0.000000085 -0.000000012 15 8 -0.000009630 0.000011570 -0.000010032 16 8 -0.000000673 0.000000491 -0.000003335 17 16 -0.000018420 -0.000009050 -0.000016144 18 1 -0.000001804 -0.000000305 0.000000056 19 1 0.000003932 0.000002950 0.000005735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018420 RMS 0.000005837 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000068396 RMS 0.000014437 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 --- -0.03926 0.00559 0.00703 0.00854 0.01075 Eigenvalues --- 0.01451 0.01750 0.01965 0.02274 0.02311 Eigenvalues --- 0.02664 0.02763 0.02888 0.03060 0.03299 Eigenvalues --- 0.03446 0.06440 0.07427 0.08135 0.08681 Eigenvalues --- 0.09754 0.10323 0.10870 0.10939 0.11147 Eigenvalues --- 0.11329 0.13955 0.14789 0.14970 0.16478 Eigenvalues --- 0.19686 0.24026 0.26147 0.26251 0.26428 Eigenvalues --- 0.26928 0.27280 0.27437 0.28033 0.28417 Eigenvalues --- 0.31178 0.40349 0.41842 0.44148 0.46898 Eigenvalues --- 0.49348 0.60779 0.64170 0.67692 0.70871 Eigenvalues --- 0.89951 Eigenvectors required to have negative eigenvalues: R9 D1 D15 D18 D2 1 0.70883 0.30528 -0.29612 -0.25689 0.23904 R19 R18 A29 R1 D4 1 0.17498 -0.14864 0.13247 -0.12608 -0.11695 Angle between quadratic step and forces= 91.05 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015914 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59706 0.00000 0.00000 -0.00005 -0.00005 2.59701 R2 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R3 2.04602 0.00000 0.00000 -0.00001 -0.00001 2.04601 R4 2.75957 -0.00001 0.00000 0.00006 0.00006 2.75963 R5 2.76008 0.00000 0.00000 0.00003 0.00003 2.76011 R6 2.58605 -0.00001 0.00000 -0.00007 -0.00007 2.58598 R7 2.75831 0.00000 0.00000 0.00004 0.00004 2.75835 R8 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R9 3.97336 -0.00003 0.00000 0.00077 0.00077 3.97413 R10 2.04949 0.00000 0.00000 -0.00001 -0.00001 2.04948 R11 2.05904 0.00000 0.00000 0.00000 0.00000 2.05905 R12 2.55875 0.00000 0.00000 -0.00002 -0.00002 2.55873 R13 2.55791 0.00000 0.00000 -0.00002 -0.00002 2.55789 R14 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R15 2.73751 0.00000 0.00000 0.00002 0.00002 2.73753 R16 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R17 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R18 2.74362 0.00001 0.00000 -0.00007 -0.00007 2.74355 R19 4.08153 0.00000 0.00000 0.00000 0.00000 4.08153 R20 2.69452 0.00000 0.00000 -0.00001 -0.00001 2.69451 A1 2.14315 0.00000 0.00000 0.00004 0.00004 2.14319 A2 2.11782 0.00000 0.00000 0.00004 0.00004 2.11786 A3 1.96299 0.00000 0.00000 0.00001 0.00001 1.96300 A4 2.12203 -0.00001 0.00000 0.00005 0.00005 2.12208 A5 2.10227 0.00001 0.00000 -0.00003 -0.00003 2.10224 A6 2.05206 0.00000 0.00000 -0.00001 -0.00001 2.05205 A7 2.11241 -0.00003 0.00000 0.00003 0.00003 2.11244 A8 2.06089 0.00000 0.00000 -0.00002 -0.00002 2.06087 A9 2.10319 0.00002 0.00000 -0.00001 -0.00001 2.10318 A10 2.13293 0.00000 0.00000 0.00000 0.00000 2.13293 A11 1.70436 -0.00007 0.00000 -0.00008 -0.00008 1.70428 A12 2.16412 0.00001 0.00000 0.00004 0.00004 2.16416 A13 1.74792 0.00005 0.00000 0.00027 0.00027 1.74819 A14 1.97861 -0.00001 0.00000 -0.00001 -0.00001 1.97860 A15 2.04273 0.00000 0.00000 -0.00001 -0.00001 2.04271 A16 2.12231 0.00000 0.00000 0.00001 0.00001 2.12233 A17 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A18 2.12375 0.00000 0.00000 0.00002 0.00002 2.12377 A19 2.04143 0.00000 0.00000 -0.00002 -0.00002 2.04141 A20 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A21 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A22 2.12732 0.00000 0.00000 0.00001 0.00001 2.12732 A23 2.05758 0.00000 0.00000 -0.00001 -0.00001 2.05757 A24 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A25 2.12095 0.00000 0.00000 0.00001 0.00001 2.12096 A26 2.05360 0.00000 0.00000 -0.00001 -0.00001 2.05359 A27 2.11826 -0.00005 0.00000 -0.00009 -0.00009 2.11817 A28 1.98693 -0.00003 0.00000 0.00005 0.00005 1.98698 A29 2.27708 0.00000 0.00000 0.00007 0.00007 2.27715 D1 -0.47150 0.00000 0.00000 0.00030 0.00030 -0.47120 D2 2.79841 0.00001 0.00000 0.00021 0.00021 2.79862 D3 3.06053 -0.00001 0.00000 -0.00001 -0.00001 3.06052 D4 0.04725 0.00000 0.00000 -0.00009 -0.00009 0.04716 D5 0.02167 0.00001 0.00000 -0.00013 -0.00013 0.02154 D6 -2.99639 0.00002 0.00000 -0.00011 -0.00011 -2.99649 D7 3.03849 0.00000 0.00000 -0.00005 -0.00005 3.03844 D8 0.02044 0.00001 0.00000 -0.00002 -0.00002 0.02041 D9 -0.12170 -0.00001 0.00000 0.00009 0.00009 -0.12161 D10 3.02135 -0.00001 0.00000 0.00010 0.00010 3.02145 D11 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D12 0.00305 0.00000 0.00000 0.00001 0.00001 0.00306 D13 -2.90577 0.00002 0.00000 -0.00011 -0.00011 -2.90588 D14 -1.03578 0.00004 0.00000 0.00016 0.00016 -1.03562 D15 0.37620 0.00001 0.00000 -0.00030 -0.00030 0.37590 D16 0.10930 0.00001 0.00000 -0.00014 -0.00014 0.10917 D17 1.97930 0.00003 0.00000 0.00013 0.00013 1.97943 D18 -2.89191 0.00000 0.00000 -0.00033 -0.00033 -2.89224 D19 -0.03415 -0.00001 0.00000 0.00002 0.00002 -0.03413 D20 3.11817 -0.00001 0.00000 0.00001 0.00001 3.11818 D21 -3.05289 0.00000 0.00000 0.00004 0.00004 -3.05284 D22 0.09943 0.00001 0.00000 0.00003 0.00003 0.09946 D23 0.69746 0.00000 0.00000 -0.00018 -0.00018 0.69728 D24 2.87523 0.00000 0.00000 -0.00014 -0.00014 2.87509 D25 -0.01472 0.00000 0.00000 0.00000 0.00000 -0.01472 D26 3.13227 0.00000 0.00000 0.00000 0.00000 3.13227 D27 3.12839 -0.00001 0.00000 0.00001 0.00001 3.12840 D28 -0.00780 0.00000 0.00000 0.00001 0.00001 -0.00780 D29 0.02336 0.00000 0.00000 0.00000 0.00000 0.02336 D30 -3.12591 0.00000 0.00000 -0.00001 -0.00001 -3.12592 D31 -3.12943 0.00000 0.00000 0.00001 0.00001 -3.12942 D32 0.00449 0.00000 0.00000 0.00001 0.00001 0.00449 D33 0.00155 0.00000 0.00000 -0.00001 -0.00001 0.00155 D34 3.13795 0.00000 0.00000 0.00000 0.00000 3.13795 D35 -3.13266 0.00000 0.00000 0.00000 0.00000 -3.13267 D36 0.00373 0.00000 0.00000 0.00000 0.00000 0.00373 D37 -1.78166 0.00000 0.00000 0.00012 0.00012 -1.78155 D38 -2.34465 0.00001 0.00000 0.00013 0.00013 -2.34452 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000486 0.001800 YES RMS Displacement 0.000159 0.001200 YES Predicted change in Energy= 1.392453D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3743 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0837 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0827 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4603 -DE/DX = 0.0 ! ! R5 R(2,7) 1.4606 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3685 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4596 -DE/DX = 0.0 ! ! R8 R(4,9) 1.0833 -DE/DX = 0.0 ! ! R9 R(4,15) 2.1026 -DE/DX = 0.0 ! ! R10 R(4,18) 1.0845 -DE/DX = 0.0 ! ! R11 R(5,7) 1.0896 -DE/DX = 0.0 ! ! R12 R(7,11) 1.354 -DE/DX = 0.0 ! ! R13 R(8,10) 1.3536 -DE/DX = 0.0 ! ! R14 R(8,12) 1.0904 -DE/DX = 0.0 ! ! R15 R(10,11) 1.4486 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0878 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0901 -DE/DX = 0.0 ! ! R18 R(15,17) 1.4519 -DE/DX = 0.0 ! ! R19 R(15,18) 2.1599 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 122.7934 -DE/DX = 0.0 ! ! A2 A(2,1,19) 121.3421 -DE/DX = 0.0 ! ! A3 A(6,1,19) 112.471 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.5832 -DE/DX = 0.0 ! ! A5 A(1,2,7) 120.4514 -DE/DX = 0.0 ! ! A6 A(3,2,7) 117.5745 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.032 -DE/DX = 0.0 ! ! A8 A(2,3,8) 118.0802 -DE/DX = 0.0 ! ! A9 A(4,3,8) 120.5039 -DE/DX = 0.0 ! ! A10 A(3,4,9) 122.2079 -DE/DX = 0.0 ! ! A11 A(3,4,15) 97.6526 -DE/DX = -0.0001 ! ! A12 A(3,4,18) 123.995 -DE/DX = 0.0 ! ! A13 A(9,4,15) 100.1485 -DE/DX = 0.0001 ! ! A14 A(9,4,18) 113.3657 -DE/DX = 0.0 ! ! A15 A(2,7,5) 117.0396 -DE/DX = 0.0 ! ! A16 A(2,7,11) 121.5995 -DE/DX = 0.0 ! ! A17 A(5,7,11) 121.3609 -DE/DX = 0.0 ! ! A18 A(3,8,10) 121.6821 -DE/DX = 0.0 ! ! A19 A(3,8,12) 116.9651 -DE/DX = 0.0 ! ! A20 A(10,8,12) 121.3499 -DE/DX = 0.0 ! ! A21 A(8,10,11) 120.2219 -DE/DX = 0.0 ! ! A22 A(8,10,13) 121.8862 -DE/DX = 0.0 ! ! A23 A(11,10,13) 117.8905 -DE/DX = 0.0 ! ! A24 A(7,11,10) 120.8151 -DE/DX = 0.0 ! ! A25 A(7,11,14) 121.5217 -DE/DX = 0.0 ! ! A26 A(10,11,14) 117.6625 -DE/DX = 0.0 ! ! A27 A(4,15,17) 121.3672 -DE/DX = 0.0 ! ! A28 A(17,15,18) 113.8427 -DE/DX = 0.0 ! ! A29 A(15,17,16) 130.4669 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -27.0147 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 160.3371 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) 175.3554 -DE/DX = 0.0 ! ! D4 D(19,1,2,7) 2.7072 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) 1.2417 -DE/DX = 0.0 ! ! D6 D(1,2,3,8) -171.6803 -DE/DX = 0.0 ! ! D7 D(7,2,3,4) 174.0929 -DE/DX = 0.0 ! ! D8 D(7,2,3,8) 1.1709 -DE/DX = 0.0 ! ! D9 D(1,2,7,5) -6.9729 -DE/DX = 0.0 ! ! D10 D(1,2,7,11) 173.1106 -DE/DX = 0.0 ! ! D11 D(3,2,7,5) -179.9089 -DE/DX = 0.0 ! ! D12 D(3,2,7,11) 0.1746 -DE/DX = 0.0 ! ! D13 D(2,3,4,9) -166.4886 -DE/DX = 0.0 ! ! D14 D(2,3,4,15) -59.3457 -DE/DX = 0.0 ! ! D15 D(2,3,4,18) 21.5547 -DE/DX = 0.0 ! ! D16 D(8,3,4,9) 6.2625 -DE/DX = 0.0 ! ! D17 D(8,3,4,15) 113.4054 -DE/DX = 0.0 ! ! D18 D(8,3,4,18) -165.6942 -DE/DX = 0.0 ! ! D19 D(2,3,8,10) -1.9565 -DE/DX = 0.0 ! ! D20 D(2,3,8,12) 178.658 -DE/DX = 0.0 ! ! D21 D(4,3,8,10) -174.9175 -DE/DX = 0.0 ! ! D22 D(4,3,8,12) 5.6971 -DE/DX = 0.0 ! ! D23 D(3,4,15,17) 39.9618 -DE/DX = 0.0 ! ! D24 D(9,4,15,17) 164.7386 -DE/DX = 0.0 ! ! D25 D(2,7,11,10) -0.8435 -DE/DX = 0.0 ! ! D26 D(2,7,11,14) 179.4658 -DE/DX = 0.0 ! ! D27 D(5,7,11,10) 179.2436 -DE/DX = 0.0 ! ! D28 D(5,7,11,14) -0.4471 -DE/DX = 0.0 ! ! D29 D(3,8,10,11) 1.3384 -DE/DX = 0.0 ! ! D30 D(3,8,10,13) -179.1015 -DE/DX = 0.0 ! ! D31 D(12,8,10,11) -179.303 -DE/DX = 0.0 ! ! D32 D(12,8,10,13) 0.2571 -DE/DX = 0.0 ! ! D33 D(8,10,11,7) 0.089 -DE/DX = 0.0 ! ! D34 D(8,10,11,14) 179.7913 -DE/DX = 0.0 ! ! D35 D(13,10,11,7) -179.4884 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 0.2139 -DE/DX = 0.0 ! ! D37 D(4,15,17,16) -102.0818 -DE/DX = 0.0 ! ! 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WE DISCOVER WHAT WILL DO BY FINDING OUT WHAT WILL NOT DO... AND HE WHO NEVER MADE A MISTAKE NEVER MADE A DISCOVERY Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 21 11:21:38 2017.