Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7768. 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 20-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Method 3 Xylylene SO2 \Attempt 2 SO2_exo\CP2215_SO2_exo_product.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,noeigen) freq pm6 geom=connectivity integral=grid=ultraf ine ---------------------------------------------------------------------- 1/10=4,11=1,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=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; 1/10=4,11=1,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=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 -1.34328 -0.19403 0. C -0.05521 -0.69452 0.19806 C 1.02038 0.1851 0.40296 C 0.78922 1.57514 0.39366 C -0.50519 2.06911 0.1913 C -1.57086 1.18675 0.00072 H 2.48964 -1.40502 0.39055 H -2.17413 -0.88122 -0.15518 H 0.11303 -1.76974 0.19932 C 2.38619 -0.33569 0.65153 C 1.96014 2.50411 0.54648 H -0.68217 3.14403 0.17899 H -2.57695 1.57313 -0.15219 H 2.37278 2.50236 1.57343 S 3.67049 0.5916 -0.28994 O 2.97947 2.12171 -0.38478 O 4.81133 0.61999 0.62697 H 2.62783 -0.28623 1.73585 H 1.73542 3.54838 0.24944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.396 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3994 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0893 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4045 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0883 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4092 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4827 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4002 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.5025 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3966 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0885 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.1056 calculate D2E/DX2 analytically ! ! R14 R(10,15) 1.8427 calculate D2E/DX2 analytically ! ! R15 R(10,18) 1.112 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.1068 calculate D2E/DX2 analytically ! ! R17 R(11,16) 1.4327 calculate D2E/DX2 analytically ! ! R18 R(11,19) 1.1087 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.6816 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4639 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.246 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 119.8541 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 119.8999 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.184 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.8024 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 120.0126 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.4192 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.659 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 119.913 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.0403 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 118.7766 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 121.1341 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.1483 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.993 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.8584 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.9578 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 120.0305 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.011 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 112.7273 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 112.3091 calculate D2E/DX2 analytically ! ! A21 A(3,10,18) 110.3663 calculate D2E/DX2 analytically ! ! A22 A(7,10,15) 107.5114 calculate D2E/DX2 analytically ! ! A23 A(7,10,18) 104.6468 calculate D2E/DX2 analytically ! ! A24 A(15,10,18) 108.9267 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 112.5796 calculate D2E/DX2 analytically ! ! A26 A(4,11,16) 108.8648 calculate D2E/DX2 analytically ! ! A27 A(4,11,19) 113.3998 calculate D2E/DX2 analytically ! ! A28 A(14,11,16) 109.7221 calculate D2E/DX2 analytically ! ! A29 A(14,11,19) 109.006 calculate D2E/DX2 analytically ! ! A30 A(16,11,19) 102.7953 calculate D2E/DX2 analytically ! ! A31 A(10,15,16) 101.5542 calculate D2E/DX2 analytically ! ! A32 A(10,15,17) 103.4677 calculate D2E/DX2 analytically ! ! A33 A(16,15,17) 109.7503 calculate D2E/DX2 analytically ! ! A34 A(11,16,15) 119.907 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.1703 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.8023 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.8007 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.1686 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.425 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.8852 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.604 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.0857 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.6145 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 178.3047 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.7542 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -1.3266 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.4693 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -177.0153 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -178.458 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 4.0573 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 15.2355 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) 136.8692 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,18) -101.375 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -165.8506 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,15) -44.2169 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,18) 77.5389 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.1209 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.6757 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 177.5452 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -2.2515 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -71.7321 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,16) 50.159 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,19) 163.9171 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 110.8118 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,16) -127.297 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,19) -13.539 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.5696 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) 179.7406 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) 179.2273 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) -0.4625 calculate D2E/DX2 analytically ! ! D37 D(3,10,15,16) 30.1702 calculate D2E/DX2 analytically ! ! D38 D(3,10,15,17) 143.9751 calculate D2E/DX2 analytically ! ! D39 D(7,10,15,16) 154.7364 calculate D2E/DX2 analytically ! ! D40 D(7,10,15,17) -91.4587 calculate D2E/DX2 analytically ! ! D41 D(18,10,15,16) -92.4029 calculate D2E/DX2 analytically ! ! D42 D(18,10,15,17) 21.402 calculate D2E/DX2 analytically ! ! D43 D(4,11,16,15) -60.9881 calculate D2E/DX2 analytically ! ! D44 D(14,11,16,15) 62.6219 calculate D2E/DX2 analytically ! ! D45 D(19,11,16,15) 178.4827 calculate D2E/DX2 analytically ! ! D46 D(10,15,16,11) 20.8736 calculate D2E/DX2 analytically ! ! D47 D(17,15,16,11) -88.151 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.343284 -0.194030 0.000000 2 6 0 -0.055215 -0.694516 0.198056 3 6 0 1.020383 0.185096 0.402955 4 6 0 0.789223 1.575144 0.393656 5 6 0 -0.505191 2.069110 0.191303 6 6 0 -1.570856 1.186750 0.000720 7 1 0 2.489643 -1.405025 0.390549 8 1 0 -2.174126 -0.881216 -0.155176 9 1 0 0.113033 -1.769743 0.199324 10 6 0 2.386190 -0.335687 0.651531 11 6 0 1.960142 2.504114 0.546484 12 1 0 -0.682171 3.144028 0.178990 13 1 0 -2.576950 1.573126 -0.152191 14 1 0 2.372779 2.502357 1.573434 15 16 0 3.670492 0.591598 -0.289941 16 8 0 2.979474 2.121706 -0.384778 17 8 0 4.811329 0.619985 0.626966 18 1 0 2.627832 -0.286234 1.735850 19 1 0 1.735417 3.548377 0.249442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396007 0.000000 3 C 2.427557 1.404497 0.000000 4 C 2.798665 2.429546 1.409168 0.000000 5 C 2.420909 2.800027 2.433451 1.400163 0.000000 6 C 1.399408 2.423896 2.807067 2.423886 1.396611 7 H 4.038610 2.649185 2.165032 3.431158 4.591116 8 H 1.089313 2.156250 3.413710 3.887976 3.407318 9 H 2.154869 1.088312 2.164751 3.418079 3.888323 10 C 3.788606 2.508955 1.482712 2.503613 3.788792 11 C 4.300145 3.796617 2.506310 1.502462 2.528487 12 H 3.407600 3.889455 3.421130 2.161592 1.089460 13 H 2.160540 3.409402 3.895590 3.410143 2.157817 14 H 4.853382 4.243444 2.927233 2.181570 3.221909 15 S 5.083230 3.971539 2.769192 3.120317 4.455442 16 O 4.919037 4.180926 2.865139 2.387863 3.532354 17 O 6.239789 5.059163 3.822379 4.140543 5.527671 18 H 4.334909 3.119334 2.140713 2.940526 4.212969 19 H 4.852446 4.605556 3.441874 2.193109 2.685505 6 7 8 9 10 6 C 0.000000 7 H 4.832899 0.000000 8 H 2.159797 4.724715 0.000000 9 H 3.408193 2.412024 2.479163 0.000000 10 C 4.289473 1.105576 4.663138 2.725482 0.000000 11 C 3.808051 3.947918 5.389337 4.668853 2.873503 12 H 2.156960 5.549689 4.305832 4.977741 4.663320 13 H 1.088528 5.902060 2.487181 4.305153 5.377945 14 H 4.444829 4.084178 5.925454 5.024487 2.984054 15 S 5.283031 2.417431 6.028839 4.297770 1.842731 16 O 4.661358 3.644022 5.969075 4.868371 2.732161 17 O 6.437833 3.089787 7.187624 5.288446 2.606763 18 H 4.775912 1.755171 5.195073 3.299383 1.112018 19 H 4.070698 5.012480 5.921954 5.560310 3.958678 11 12 13 14 15 11 C 0.000000 12 H 2.743421 0.000000 13 H 4.684025 2.483466 0.000000 14 H 1.106751 3.418908 5.323633 0.000000 15 S 2.698633 5.067590 6.325575 2.967697 0.000000 16 O 1.432663 3.843257 5.588281 2.085082 1.681586 17 O 3.418433 6.062179 7.490142 3.222678 1.463910 18 H 3.105872 5.014642 5.840520 2.804937 2.441630 19 H 1.108702 2.452181 4.760193 1.803703 3.574632 16 17 18 19 16 O 0.000000 17 O 2.575749 0.000000 18 H 3.227831 2.611229 0.000000 19 H 1.996322 4.263712 4.208332 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.980876 -0.948005 -0.189216 2 6 0 -1.708900 -1.497502 -0.019027 3 6 0 -0.603047 -0.661666 0.206976 4 6 0 -0.787629 0.734783 0.247153 5 6 0 -2.066195 1.278126 0.072499 6 6 0 -3.162111 0.438722 -0.139372 7 1 0 0.812063 -2.298309 0.128054 8 1 0 -3.835325 -1.601475 -0.360960 9 1 0 -1.576716 -2.577126 -0.055939 10 6 0 0.746302 -1.235759 0.426318 11 6 0 0.414772 1.618552 0.422020 12 1 0 -2.207194 2.358112 0.098434 13 1 0 -4.155775 0.863323 -0.270673 14 1 0 0.834399 1.567697 1.444872 15 16 0 2.054194 -0.319712 -0.493430 16 8 0 1.414101 1.234850 -0.530154 17 8 0 3.201822 -0.360836 0.414475 18 1 0 0.997154 -1.231764 1.509665 19 1 0 0.223008 2.679318 0.162747 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4186890 0.6905410 0.5684722 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 341.0668126912 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) = -0.788717958344E-01 A.U. after 21 cycles NFock= 20 Conv=0.85D-08 -V/T= 0.9977 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=1.25D-02 Max=9.86D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.15D-03 Max=7.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.80D-04 Max=8.97D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=2.08D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.74D-05 Max=6.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.67D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-06 Max=7.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.50D-06 Max=1.62D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.81D-07 Max=4.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.26D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.04D-08 Max=2.29D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.22D-09 Max=5.65D-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 -- -1.15976 -1.11229 -1.07154 -1.00408 -0.98266 Alpha occ. eigenvalues -- -0.91675 -0.87083 -0.80670 -0.78776 -0.71687 Alpha occ. eigenvalues -- -0.65353 -0.62149 -0.61065 -0.58661 -0.56317 Alpha occ. eigenvalues -- -0.54452 -0.53554 -0.52747 -0.51854 -0.49440 Alpha occ. eigenvalues -- -0.47643 -0.46801 -0.45627 -0.44899 -0.40694 Alpha occ. eigenvalues -- -0.39926 -0.36631 -0.35907 -0.32605 Alpha virt. eigenvalues -- -0.00519 -0.00221 0.01035 0.03073 0.04478 Alpha virt. eigenvalues -- 0.08333 0.11277 0.12338 0.13329 0.15699 Alpha virt. eigenvalues -- 0.16407 0.16872 0.17351 0.17571 0.18314 Alpha virt. eigenvalues -- 0.19026 0.19521 0.19905 0.20429 0.20776 Alpha virt. eigenvalues -- 0.20997 0.21368 0.21501 0.21779 0.22141 Alpha virt. eigenvalues -- 0.23000 0.23415 0.26620 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.110840 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.206678 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.907009 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.102340 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.123440 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.167081 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.810690 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853986 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846068 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.611403 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.018033 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850885 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 S 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.848979 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.863597 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.779399 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.562140 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.699624 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.792089 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.845718 Mulliken charges: 1 1 C -0.110840 2 C -0.206678 3 C 0.092991 4 C -0.102340 5 C -0.123440 6 C -0.167081 7 H 0.189310 8 H 0.146014 9 H 0.153932 10 C -0.611403 11 C -0.018033 12 H 0.149115 13 H 0.151021 14 H 0.136403 15 S 1.220601 16 O -0.562140 17 O -0.699624 18 H 0.207911 19 H 0.154282 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.035174 2 C -0.052747 3 C 0.092991 4 C -0.102340 5 C 0.025675 6 C -0.016060 10 C -0.214182 11 C 0.272652 15 S 1.220601 16 O -0.562140 17 O -0.699624 APT charges: 1 1 C -0.110840 2 C -0.206678 3 C 0.092991 4 C -0.102340 5 C -0.123440 6 C -0.167081 7 H 0.189310 8 H 0.146014 9 H 0.153932 10 C -0.611403 11 C -0.018033 12 H 0.149115 13 H 0.151021 14 H 0.136403 15 S 1.220601 16 O -0.562140 17 O -0.699624 18 H 0.207911 19 H 0.154282 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.035174 2 C -0.052747 3 C 0.092991 4 C -0.102340 5 C 0.025675 6 C -0.016060 10 C -0.214182 11 C 0.272652 15 S 1.220601 16 O -0.562140 17 O -0.699624 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0868 Y= -0.8267 Z= -0.6332 Tot= 4.2174 N-N= 3.410668126912D+02 E-N=-6.103378845132D+02 KE=-3.436847775006D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 107.278 -6.561 95.933 10.583 -0.697 30.335 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 -0.000012594 0.000021437 0.000066496 2 6 -0.000050110 0.000018418 -0.000052243 3 6 0.000000283 -0.000016692 -0.000086407 4 6 -0.000012973 -0.000008956 -0.000041740 5 6 0.000019243 -0.000010787 0.000078041 6 6 -0.000015018 0.000017623 0.000131466 7 1 -0.000004257 0.000042428 -0.000017848 8 1 0.000001546 0.000004175 0.000009331 9 1 -0.000007362 0.000006415 -0.000008954 10 6 0.000020211 -0.000081289 -0.000142165 11 6 0.000015506 -0.000020805 -0.000098301 12 1 0.000005322 -0.000005368 0.000010928 13 1 0.000014663 -0.000003675 0.000021509 14 1 0.000002825 0.000001174 -0.000011658 15 16 0.000259825 0.000007725 0.000170270 16 8 0.000003705 -0.000076291 -0.000146367 17 8 -0.000231109 0.000128410 0.000185113 18 1 -0.000011046 -0.000020168 -0.000057208 19 1 0.000001339 -0.000003773 -0.000010263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000259825 RMS 0.000074652 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000319710 RMS 0.000098855 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00148 0.00613 0.00686 0.01165 0.01234 Eigenvalues --- 0.01778 0.01831 0.02262 0.02704 0.02778 Eigenvalues --- 0.03000 0.03314 0.03775 0.04073 0.04466 Eigenvalues --- 0.06144 0.06911 0.08209 0.08296 0.08905 Eigenvalues --- 0.09098 0.10927 0.11012 0.11081 0.11682 Eigenvalues --- 0.14226 0.14459 0.15182 0.15620 0.16170 Eigenvalues --- 0.16402 0.19273 0.21148 0.24627 0.25113 Eigenvalues --- 0.25251 0.25820 0.26359 0.26454 0.27375 Eigenvalues --- 0.27916 0.28118 0.33568 0.38457 0.40320 Eigenvalues --- 0.48211 0.49141 0.52682 0.53129 0.53581 Eigenvalues --- 0.68697 RFO step: Lambda=-1.62496282D-04 EMin= 1.47622217D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04216903 RMS(Int)= 0.00119357 Iteration 2 RMS(Cart)= 0.00142286 RMS(Int)= 0.00025292 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00025292 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63807 0.00001 0.00000 -0.00063 -0.00059 2.63748 R2 2.64450 -0.00001 0.00000 0.00015 0.00023 2.64473 R3 2.05850 -0.00001 0.00000 -0.00008 -0.00008 2.05842 R4 2.65411 0.00003 0.00000 0.00138 0.00134 2.65545 R5 2.05661 -0.00001 0.00000 0.00007 0.00007 2.05668 R6 2.66294 -0.00002 0.00000 -0.00089 -0.00091 2.66203 R7 2.80192 0.00003 0.00000 0.00117 0.00114 2.80306 R8 2.64592 -0.00006 0.00000 0.00095 0.00091 2.64683 R9 2.83924 0.00001 0.00000 -0.00037 -0.00026 2.83898 R10 2.63921 -0.00004 0.00000 -0.00077 -0.00072 2.63849 R11 2.05878 -0.00001 0.00000 0.00005 0.00005 2.05883 R12 2.05702 -0.00002 0.00000 -0.00015 -0.00015 2.05687 R13 2.08924 -0.00004 0.00000 0.00041 0.00041 2.08965 R14 3.48226 -0.00007 0.00000 -0.00177 -0.00194 3.48032 R15 2.10141 -0.00006 0.00000 0.00153 0.00153 2.10294 R16 2.09146 -0.00001 0.00000 0.00034 0.00034 2.09179 R17 2.70734 0.00000 0.00000 0.00031 0.00044 2.70778 R18 2.09514 0.00000 0.00000 0.00005 0.00005 2.09520 R19 3.17774 -0.00007 0.00000 -0.00448 -0.00453 3.17321 R20 2.76639 -0.00006 0.00000 0.00170 0.00170 2.76809 A1 2.09869 0.00001 0.00000 -0.00038 -0.00036 2.09833 A2 2.09185 0.00000 0.00000 0.00028 0.00027 2.09212 A3 2.09265 -0.00001 0.00000 0.00010 0.00009 2.09274 A4 2.09761 -0.00002 0.00000 0.00155 0.00144 2.09905 A5 2.09095 0.00000 0.00000 -0.00086 -0.00081 2.09014 A6 2.09461 0.00002 0.00000 -0.00070 -0.00065 2.09396 A7 2.08426 -0.00003 0.00000 -0.00163 -0.00155 2.08271 A8 2.10590 0.00020 0.00000 -0.00697 -0.00654 2.09935 A9 2.09288 -0.00018 0.00000 0.00841 0.00783 2.10071 A10 2.09510 0.00003 0.00000 0.00009 0.00014 2.09523 A11 2.07304 0.00003 0.00000 0.00574 0.00530 2.07834 A12 2.11419 -0.00007 0.00000 -0.00568 -0.00529 2.10890 A13 2.09698 0.00001 0.00000 0.00109 0.00100 2.09798 A14 2.09427 -0.00001 0.00000 -0.00072 -0.00067 2.09360 A15 2.09192 0.00000 0.00000 -0.00037 -0.00033 2.09160 A16 2.09366 0.00000 0.00000 -0.00080 -0.00077 2.09289 A17 2.09493 0.00001 0.00000 0.00029 0.00027 2.09520 A18 2.09459 0.00000 0.00000 0.00051 0.00050 2.09508 A19 1.96746 0.00006 0.00000 -0.00413 -0.00387 1.96359 A20 1.96016 0.00022 0.00000 0.01796 0.01701 1.97717 A21 1.92626 -0.00018 0.00000 -0.00704 -0.00677 1.91948 A22 1.87643 -0.00001 0.00000 -0.00381 -0.00339 1.87304 A23 1.82643 0.00003 0.00000 0.00120 0.00107 1.82750 A24 1.90113 -0.00014 0.00000 -0.00547 -0.00530 1.89583 A25 1.96488 -0.00007 0.00000 0.00017 0.00012 1.96501 A26 1.90005 0.00028 0.00000 0.00011 -0.00028 1.89977 A27 1.97920 -0.00004 0.00000 -0.00102 -0.00080 1.97840 A28 1.91501 -0.00017 0.00000 0.00038 0.00047 1.91548 A29 1.90251 0.00002 0.00000 -0.00020 -0.00023 1.90229 A30 1.79412 -0.00001 0.00000 0.00064 0.00080 1.79492 A31 1.77246 0.00009 0.00000 0.00378 0.00225 1.77471 A32 1.80585 -0.00020 0.00000 -0.00461 -0.00436 1.80149 A33 1.91550 -0.00007 0.00000 -0.00253 -0.00224 1.91327 A34 2.09277 -0.00024 0.00000 -0.00640 -0.00736 2.08541 D1 0.00297 0.00004 0.00000 0.00139 0.00142 0.00439 D2 3.13814 -0.00005 0.00000 -0.00090 -0.00088 3.13727 D3 -3.13811 0.00006 0.00000 0.00235 0.00237 -3.13575 D4 -0.00294 -0.00003 0.00000 0.00006 0.00007 -0.00287 D5 0.00742 0.00004 0.00000 0.00343 0.00344 0.01086 D6 -3.13959 0.00001 0.00000 0.00285 0.00283 -3.13676 D7 -3.13468 0.00002 0.00000 0.00247 0.00250 -3.13219 D8 0.00150 -0.00001 0.00000 0.00189 0.00189 0.00338 D9 -0.01073 -0.00009 0.00000 -0.00616 -0.00621 -0.01694 D10 3.11200 -0.00019 0.00000 -0.01806 -0.01800 3.09401 D11 3.13730 0.00000 0.00000 -0.00386 -0.00391 3.13340 D12 -0.02315 -0.00010 0.00000 -0.01577 -0.01570 -0.03885 D13 0.00819 0.00006 0.00000 0.00616 0.00619 0.01438 D14 -3.08950 0.00002 0.00000 0.00233 0.00239 -3.08711 D15 -3.11468 0.00016 0.00000 0.01814 0.01815 -3.09653 D16 0.07081 0.00012 0.00000 0.01431 0.01434 0.08516 D17 0.26591 0.00004 0.00000 0.05305 0.05321 0.31912 D18 2.38882 0.00024 0.00000 0.05837 0.05860 2.44742 D19 -1.76933 0.00009 0.00000 0.05874 0.05866 -1.71067 D20 -2.89464 -0.00006 0.00000 0.04098 0.04120 -2.85344 D21 -0.77173 0.00014 0.00000 0.04629 0.04658 -0.72515 D22 1.35331 -0.00001 0.00000 0.04666 0.04665 1.39996 D23 0.00211 0.00002 0.00000 -0.00141 -0.00140 0.00071 D24 -3.13593 -0.00003 0.00000 -0.00268 -0.00266 -3.13860 D25 3.09875 0.00006 0.00000 0.00282 0.00274 3.10149 D26 -0.03930 0.00001 0.00000 0.00155 0.00148 -0.03781 D27 -1.25196 -0.00005 0.00000 -0.02838 -0.02834 -1.28030 D28 0.87544 -0.00012 0.00000 -0.02771 -0.02786 0.84758 D29 2.86089 0.00001 0.00000 -0.02743 -0.02750 2.83339 D30 1.93403 -0.00009 0.00000 -0.03241 -0.03232 1.90171 D31 -2.22175 -0.00016 0.00000 -0.03174 -0.03184 -2.25359 D32 -0.23630 -0.00003 0.00000 -0.03146 -0.03148 -0.26778 D33 -0.00994 -0.00007 0.00000 -0.00341 -0.00344 -0.01338 D34 3.13707 -0.00004 0.00000 -0.00283 -0.00283 3.13423 D35 3.12811 -0.00002 0.00000 -0.00215 -0.00219 3.12592 D36 -0.00807 0.00001 0.00000 -0.00156 -0.00158 -0.00965 D37 0.52657 -0.00021 0.00000 -0.08738 -0.08739 0.43917 D38 2.51284 -0.00031 0.00000 -0.09029 -0.09045 2.42238 D39 2.70066 0.00001 0.00000 -0.08339 -0.08336 2.61730 D40 -1.59626 -0.00009 0.00000 -0.08631 -0.08642 -1.68268 D41 -1.61273 -0.00003 0.00000 -0.08658 -0.08638 -1.69911 D42 0.37354 -0.00013 0.00000 -0.08950 -0.08944 0.28410 D43 -1.06444 0.00002 0.00000 -0.03618 -0.03585 -1.10029 D44 1.09296 0.00000 0.00000 -0.03566 -0.03558 1.05738 D45 3.11511 -0.00005 0.00000 -0.03540 -0.03523 3.07988 D46 0.36431 0.00011 0.00000 0.08421 0.08405 0.44836 D47 -1.53853 0.00032 0.00000 0.08851 0.08867 -1.44986 Item Value Threshold Converged? Maximum Force 0.000320 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.254795 0.001800 NO RMS Displacement 0.042093 0.001200 NO Predicted change in Energy=-8.835770D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.346030 -0.192072 0.015610 2 6 0 -0.055195 -0.693722 0.188953 3 6 0 1.025625 0.183415 0.381461 4 6 0 0.795683 1.573201 0.377030 5 6 0 -0.502264 2.068766 0.199399 6 6 0 -1.572621 1.188947 0.027022 7 1 0 2.489207 -1.408054 0.319567 8 1 0 -2.179937 -0.878060 -0.127673 9 1 0 0.111717 -1.769177 0.182798 10 6 0 2.387813 -0.350378 0.625864 11 6 0 1.964606 2.507145 0.512472 12 1 0 -0.677964 3.143973 0.193430 13 1 0 -2.581138 1.576844 -0.103931 14 1 0 2.374902 2.528445 1.540333 15 16 0 3.707863 0.599598 -0.238368 16 8 0 2.986500 2.106367 -0.408558 17 8 0 4.775378 0.675438 0.761798 18 1 0 2.606178 -0.350055 1.717060 19 1 0 1.737827 3.544320 0.192907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395692 0.000000 3 C 2.428906 1.405205 0.000000 4 C 2.798883 2.428643 1.408687 0.000000 5 C 2.420146 2.798449 2.433545 1.400645 0.000000 6 C 1.399531 2.423478 2.808488 2.424669 1.396230 7 H 4.034854 2.645999 2.163025 3.429170 4.588205 8 H 1.089271 2.156099 3.414905 3.888152 3.406662 9 H 2.154121 1.088348 2.165020 3.417167 3.886780 10 C 3.786694 2.505406 1.483315 2.509373 3.792977 11 C 4.300344 3.798659 2.509695 1.502324 2.525003 12 H 3.406923 3.887899 3.420888 2.161636 1.089484 13 H 2.160751 3.409053 3.896921 3.410903 2.157710 14 H 4.855031 4.256050 2.943246 2.181673 3.207412 15 S 5.121824 4.001985 2.784205 3.131678 4.480543 16 O 4.922759 4.177251 2.857780 2.387696 3.541540 17 O 6.227439 5.053432 3.800972 4.097803 5.487363 18 H 4.305791 3.088061 2.136951 2.961838 4.220948 19 H 4.847910 4.601733 3.440707 2.192452 2.682408 6 7 8 9 10 6 C 0.000000 7 H 4.829953 0.000000 8 H 2.159927 4.720363 0.000000 9 H 3.407603 2.408646 2.478339 0.000000 10 C 4.291056 1.105793 4.659464 2.718438 0.000000 11 C 3.805953 3.954896 5.389494 4.672132 2.890917 12 H 2.156438 5.546876 4.305320 4.976219 4.668670 13 H 1.088449 5.898930 2.487585 4.304595 5.379336 14 H 4.434783 4.123028 5.927317 5.043259 3.020603 15 S 5.319894 2.413934 6.071402 4.326747 1.841707 16 O 4.670864 3.623344 5.973088 4.861473 2.732042 17 O 6.410980 3.124593 7.181986 5.297274 2.602161 18 H 4.763099 1.756710 5.156425 3.254258 1.112830 19 H 4.066247 5.010651 5.916849 5.556761 3.972229 11 12 13 14 15 11 C 0.000000 12 H 2.736881 0.000000 13 H 4.680727 2.483221 0.000000 14 H 1.106930 3.393084 5.307682 0.000000 15 S 2.690993 5.088789 6.365895 2.942959 0.000000 16 O 1.432895 3.855816 5.601053 2.085756 1.679191 17 O 3.364186 6.012956 7.461926 3.130820 1.464810 18 H 3.166424 5.031428 5.825564 2.893179 2.437057 19 H 1.108730 2.448740 4.755265 1.803725 3.569093 16 17 18 19 16 O 0.000000 17 O 2.572425 0.000000 18 H 3.270613 2.582555 0.000000 19 H 1.997161 4.216732 4.271210 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.994646 -0.934529 -0.168234 2 6 0 -1.721465 -1.491380 -0.038303 3 6 0 -0.604805 -0.664516 0.171385 4 6 0 -0.781188 0.731922 0.228371 5 6 0 -2.061777 1.283146 0.094030 6 6 0 -3.167766 0.452366 -0.095840 7 1 0 0.795345 -2.306107 0.018291 8 1 0 -3.856477 -1.581934 -0.325158 9 1 0 -1.596141 -2.571165 -0.091782 10 6 0 0.739557 -1.259134 0.369733 11 6 0 0.424777 1.614569 0.381861 12 1 0 -2.196084 2.363523 0.135540 13 1 0 -4.162575 0.883209 -0.193048 14 1 0 0.851836 1.577240 1.402410 15 16 0 2.081283 -0.324262 -0.477421 16 8 0 1.415774 1.214477 -0.572623 17 8 0 3.166650 -0.330787 0.506249 18 1 0 0.975049 -1.312817 1.456035 19 1 0 0.233001 2.672054 0.109411 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4258208 0.6888856 0.5676150 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 341.1145086746 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\cp2215\Transition Structures Lab\Method 3 Xylylene SO2\Attempt 2 SO2_exo\CP2215_SO2_exo_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000174 0.000783 0.001227 Ang= 0.17 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) = -0.789636079232E-01 A.U. after 17 cycles NFock= 16 Conv=0.52D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001714 0.000038870 -0.000000112 2 6 -0.000002322 0.000004876 0.000011706 3 6 -0.000027519 -0.000008777 0.000078643 4 6 -0.000024188 0.000060065 0.000006435 5 6 0.000003395 -0.000005928 0.000009090 6 6 0.000013999 -0.000034070 -0.000001586 7 1 -0.000027459 0.000011094 -0.000031675 8 1 0.000001329 0.000002764 0.000000266 9 1 0.000001390 0.000004385 -0.000000898 10 6 0.000023157 -0.000176420 -0.000050403 11 6 -0.000058429 0.000027003 -0.000069739 12 1 0.000000833 -0.000004075 0.000001355 13 1 0.000002138 -0.000002313 0.000001872 14 1 0.000005202 0.000012156 0.000009516 15 16 0.000042952 -0.000114581 0.000083740 16 8 0.000034279 0.000164791 -0.000016837 17 8 0.000016737 0.000058132 -0.000007050 18 1 -0.000008871 -0.000015490 -0.000010390 19 1 0.000001663 -0.000022482 -0.000013932 ------------------------------------------------------------------- Cartesian Forces: Max 0.000176420 RMS 0.000044971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000143292 RMS 0.000028976 Search for a local minimum. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -9.18D-05 DEPred=-8.84D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.96D-01 DXNew= 5.0454D-01 8.8751D-01 Trust test= 1.04D+00 RLast= 2.96D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Eigenvalues --- 0.00136 0.00604 0.00699 0.01168 0.01234 Eigenvalues --- 0.01784 0.01842 0.02262 0.02703 0.02778 Eigenvalues --- 0.03002 0.03316 0.03772 0.04059 0.04466 Eigenvalues --- 0.06124 0.06913 0.08202 0.08295 0.08904 Eigenvalues --- 0.09098 0.10927 0.11013 0.11081 0.11724 Eigenvalues --- 0.14203 0.14450 0.15182 0.15620 0.16169 Eigenvalues --- 0.16407 0.19265 0.21152 0.24652 0.25112 Eigenvalues --- 0.25251 0.25816 0.26359 0.26454 0.27380 Eigenvalues --- 0.27919 0.28119 0.33567 0.38446 0.40318 Eigenvalues --- 0.48209 0.49158 0.52680 0.53128 0.53581 Eigenvalues --- 0.68696 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-4.56499804D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.17341 -0.17341 Iteration 1 RMS(Cart)= 0.00889643 RMS(Int)= 0.00007177 Iteration 2 RMS(Cart)= 0.00005978 RMS(Int)= 0.00005385 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005385 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63748 -0.00001 -0.00010 -0.00008 -0.00018 2.63730 R2 2.64473 -0.00004 0.00004 -0.00008 -0.00002 2.64471 R3 2.05842 0.00000 -0.00001 0.00000 -0.00001 2.05841 R4 2.65545 -0.00002 0.00023 0.00013 0.00035 2.65580 R5 2.05668 0.00000 0.00001 0.00002 0.00003 2.05671 R6 2.66203 0.00009 -0.00016 -0.00005 -0.00022 2.66182 R7 2.80306 0.00005 0.00020 0.00021 0.00040 2.80346 R8 2.64683 -0.00002 0.00016 0.00012 0.00027 2.64710 R9 2.83898 0.00002 -0.00005 -0.00006 -0.00008 2.83890 R10 2.63849 -0.00001 -0.00012 -0.00007 -0.00019 2.63831 R11 2.05883 0.00000 0.00001 0.00001 0.00002 2.05885 R12 2.05687 0.00000 -0.00003 0.00001 -0.00002 2.05685 R13 2.08965 0.00000 0.00007 0.00009 0.00016 2.08980 R14 3.48032 0.00006 -0.00034 -0.00001 -0.00038 3.47994 R15 2.10294 -0.00001 0.00027 -0.00011 0.00016 2.10310 R16 2.09179 0.00001 0.00006 0.00011 0.00017 2.09197 R17 2.70778 0.00002 0.00008 -0.00025 -0.00014 2.70763 R18 2.09520 -0.00002 0.00001 0.00003 0.00004 2.09524 R19 3.17321 0.00014 -0.00078 0.00073 -0.00006 3.17315 R20 2.76809 0.00001 0.00029 -0.00005 0.00025 2.76834 A1 2.09833 0.00001 -0.00006 -0.00008 -0.00014 2.09819 A2 2.09212 0.00000 0.00005 0.00004 0.00009 2.09221 A3 2.09274 -0.00001 0.00002 0.00004 0.00005 2.09279 A4 2.09905 0.00000 0.00025 0.00021 0.00043 2.09948 A5 2.09014 0.00000 -0.00014 -0.00008 -0.00021 2.08993 A6 2.09396 0.00000 -0.00011 -0.00012 -0.00022 2.09374 A7 2.08271 -0.00002 -0.00027 -0.00012 -0.00037 2.08235 A8 2.09935 -0.00002 -0.00113 -0.00111 -0.00214 2.09721 A9 2.10071 0.00003 0.00136 0.00126 0.00249 2.10320 A10 2.09523 -0.00001 0.00002 -0.00012 -0.00009 2.09515 A11 2.07834 0.00003 0.00092 0.00089 0.00171 2.08005 A12 2.10890 -0.00002 -0.00092 -0.00075 -0.00159 2.10731 A13 2.09798 0.00000 0.00017 0.00019 0.00035 2.09833 A14 2.09360 0.00000 -0.00012 -0.00010 -0.00021 2.09340 A15 2.09160 0.00000 -0.00006 -0.00010 -0.00014 2.09146 A16 2.09289 0.00001 -0.00013 -0.00006 -0.00019 2.09270 A17 2.09520 -0.00001 0.00005 0.00003 0.00007 2.09527 A18 2.09508 0.00000 0.00009 0.00004 0.00012 2.09520 A19 1.96359 0.00002 -0.00067 -0.00077 -0.00138 1.96221 A20 1.97717 -0.00004 0.00295 0.00043 0.00317 1.98034 A21 1.91948 -0.00002 -0.00117 0.00006 -0.00106 1.91842 A22 1.87304 0.00004 -0.00059 -0.00050 -0.00099 1.87205 A23 1.82750 0.00001 0.00019 0.00046 0.00061 1.82811 A24 1.89583 -0.00001 -0.00092 0.00034 -0.00054 1.89529 A25 1.96501 -0.00001 0.00002 -0.00022 -0.00021 1.96480 A26 1.89977 0.00002 -0.00005 0.00110 0.00097 1.90074 A27 1.97840 0.00001 -0.00014 -0.00030 -0.00039 1.97801 A28 1.91548 -0.00001 0.00008 -0.00023 -0.00013 1.91535 A29 1.90229 0.00000 -0.00004 0.00002 -0.00003 1.90226 A30 1.79492 0.00000 0.00014 -0.00037 -0.00019 1.79473 A31 1.77471 0.00006 0.00039 0.00126 0.00133 1.77604 A32 1.80149 0.00005 -0.00076 0.00097 0.00026 1.80175 A33 1.91327 -0.00003 -0.00039 -0.00078 -0.00110 1.91217 A34 2.08541 -0.00003 -0.00128 0.00038 -0.00109 2.08432 D1 0.00439 0.00000 0.00025 -0.00026 -0.00001 0.00439 D2 3.13727 0.00000 -0.00015 0.00012 -0.00003 3.13724 D3 -3.13575 0.00000 0.00041 -0.00037 0.00004 -3.13570 D4 -0.00287 0.00000 0.00001 0.00001 0.00002 -0.00286 D5 0.01086 0.00000 0.00060 -0.00053 0.00007 0.01093 D6 -3.13676 0.00000 0.00049 -0.00035 0.00014 -3.13662 D7 -3.13219 0.00000 0.00043 -0.00041 0.00002 -3.13216 D8 0.00338 0.00000 0.00033 -0.00024 0.00009 0.00347 D9 -0.01694 -0.00001 -0.00108 0.00093 -0.00015 -0.01709 D10 3.09401 0.00000 -0.00312 0.00240 -0.00071 3.09330 D11 3.13340 -0.00001 -0.00068 0.00056 -0.00013 3.13327 D12 -0.03885 0.00001 -0.00272 0.00203 -0.00068 -0.03953 D13 0.01438 0.00001 0.00107 -0.00084 0.00025 0.01463 D14 -3.08711 0.00002 0.00041 -0.00112 -0.00070 -3.08781 D15 -3.09653 0.00000 0.00315 -0.00226 0.00088 -3.09565 D16 0.08516 0.00001 0.00249 -0.00255 -0.00006 0.08510 D17 0.31912 0.00001 0.00923 0.00460 0.01387 0.33298 D18 2.44742 0.00006 0.01016 0.00368 0.01389 2.46131 D19 -1.71067 0.00001 0.01017 0.00447 0.01462 -1.69604 D20 -2.85344 0.00002 0.00714 0.00606 0.01326 -2.84019 D21 -0.72515 0.00007 0.00808 0.00514 0.01328 -0.71187 D22 1.39996 0.00002 0.00809 0.00593 0.01401 1.41397 D23 0.00071 0.00000 -0.00024 0.00006 -0.00018 0.00052 D24 -3.13860 0.00000 -0.00046 0.00021 -0.00025 -3.13885 D25 3.10149 -0.00001 0.00048 0.00039 0.00085 3.10234 D26 -0.03781 -0.00001 0.00026 0.00054 0.00078 -0.03703 D27 -1.28030 -0.00001 -0.00492 -0.00151 -0.00642 -1.28673 D28 0.84758 -0.00002 -0.00483 -0.00118 -0.00604 0.84153 D29 2.83339 -0.00001 -0.00477 -0.00112 -0.00590 2.82749 D30 1.90171 0.00000 -0.00561 -0.00182 -0.00741 1.89430 D31 -2.25359 -0.00001 -0.00552 -0.00149 -0.00703 -2.26062 D32 -0.26778 0.00000 -0.00546 -0.00142 -0.00688 -0.27466 D33 -0.01338 0.00000 -0.00060 0.00062 0.00002 -0.01336 D34 3.13423 0.00000 -0.00049 0.00045 -0.00005 3.13419 D35 3.12592 -0.00001 -0.00038 0.00048 0.00009 3.12601 D36 -0.00965 0.00000 -0.00027 0.00030 0.00002 -0.00963 D37 0.43917 -0.00007 -0.01516 -0.00327 -0.01843 0.42074 D38 2.42238 -0.00006 -0.01569 -0.00335 -0.01907 2.40331 D39 2.61730 -0.00004 -0.01446 -0.00433 -0.01879 2.59851 D40 -1.68268 -0.00003 -0.01499 -0.00441 -0.01942 -1.70210 D41 -1.69911 -0.00002 -0.01498 -0.00389 -0.01882 -1.71794 D42 0.28410 -0.00001 -0.01551 -0.00397 -0.01946 0.26463 D43 -1.10029 0.00004 -0.00622 0.00316 -0.00299 -1.10328 D44 1.05738 0.00003 -0.00617 0.00346 -0.00269 1.05469 D45 3.07988 0.00003 -0.00611 0.00319 -0.00288 3.07700 D46 0.44836 0.00002 0.01458 -0.00060 0.01395 0.46231 D47 -1.44986 -0.00006 0.01538 -0.00198 0.01343 -1.43643 Item Value Threshold Converged? Maximum Force 0.000143 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.048946 0.001800 NO RMS Displacement 0.008895 0.001200 NO Predicted change in Energy=-3.359827D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.346410 -0.191697 0.019756 2 6 0 -0.055233 -0.693443 0.189468 3 6 0 1.026810 0.183247 0.378470 4 6 0 0.797211 1.572973 0.373967 5 6 0 -0.501340 2.068689 0.200077 6 6 0 -1.572561 1.189380 0.031303 7 1 0 2.488486 -1.408289 0.300321 8 1 0 -2.180907 -0.877534 -0.120734 9 1 0 0.111266 -1.768978 0.183254 10 6 0 2.388314 -0.354294 0.619732 11 6 0 1.965027 2.508678 0.506323 12 1 0 -0.676708 3.143962 0.194299 13 1 0 -2.581331 1.577585 -0.096672 14 1 0 2.373296 2.535933 1.534948 15 16 0 3.714857 0.601761 -0.227255 16 8 0 2.989506 2.105050 -0.410463 17 8 0 4.767887 0.685743 0.787699 18 1 0 2.602629 -0.367692 1.711734 19 1 0 1.737352 3.543870 0.180946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395597 0.000000 3 C 2.429286 1.405391 0.000000 4 C 2.799042 2.428445 1.408572 0.000000 5 C 2.419918 2.797945 2.433507 1.400788 0.000000 6 C 1.399518 2.423288 2.808835 2.424949 1.396131 7 H 4.033020 2.644580 2.162312 3.428376 4.586773 8 H 1.089263 2.156062 3.415246 3.888303 3.406478 9 H 2.153919 1.088363 2.165066 3.416947 3.886290 10 C 3.786103 2.504211 1.483527 2.511248 3.794345 11 C 4.300510 3.799399 2.510822 1.502283 2.523954 12 H 3.406698 3.887407 3.420779 2.161649 1.089496 13 H 2.160774 3.408903 3.897258 3.411168 2.157685 14 H 4.855099 4.258749 2.947134 2.181561 3.203705 15 S 5.129037 4.008091 2.787052 3.133270 4.484507 16 O 4.925475 4.178746 2.857957 2.388429 3.544021 17 O 6.224490 5.051982 3.796792 4.089574 5.479287 18 H 4.299846 3.080201 2.136430 2.969063 4.225598 19 H 4.846652 4.600898 3.440592 2.192158 2.681094 6 7 8 9 10 6 C 0.000000 7 H 4.828287 0.000000 8 H 2.159939 4.718286 0.000000 9 H 3.407381 2.407276 2.478132 0.000000 10 C 4.291586 1.105877 4.658310 2.716025 0.000000 11 C 3.805354 3.957155 5.389657 4.673237 2.896315 12 H 2.156272 5.545511 4.305148 4.975742 4.670455 13 H 1.088439 5.897126 2.487676 4.304407 5.379848 14 H 4.432148 4.134544 5.927377 5.047386 3.031708 15 S 5.326250 2.413011 6.079449 4.332989 1.841506 16 O 4.673977 3.619363 5.976029 4.862598 2.733332 17 O 6.405237 3.133397 7.180169 5.298597 2.602356 18 H 4.762408 1.757258 5.147824 3.241410 1.112915 19 H 4.064669 5.010223 5.915453 5.556124 3.976426 11 12 13 14 15 11 C 0.000000 12 H 2.734905 0.000000 13 H 4.679734 2.483101 0.000000 14 H 1.107020 3.386674 5.303672 0.000000 15 S 2.690051 5.091791 6.372697 2.940436 0.000000 16 O 1.432819 3.858263 5.604544 2.085665 1.679160 17 O 3.355337 6.003214 7.455770 3.116994 1.464942 18 H 3.183246 5.038688 5.824764 2.918028 2.436508 19 H 1.108751 2.446996 4.753354 1.803797 3.568356 16 17 18 19 16 O 0.000000 17 O 2.571510 0.000000 18 H 3.281440 2.579130 0.000000 19 H 1.996962 4.209654 4.288629 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.997343 -0.931837 -0.163550 2 6 0 -1.724221 -1.490125 -0.040408 3 6 0 -0.605215 -0.665060 0.165062 4 6 0 -0.779749 0.731393 0.224500 5 6 0 -2.060550 1.284128 0.097069 6 6 0 -3.168492 0.455149 -0.088516 7 1 0 0.790813 -2.307096 -0.009337 8 1 0 -3.860637 -1.578073 -0.317162 9 1 0 -1.600497 -2.570010 -0.095881 10 6 0 0.738013 -1.264920 0.356786 11 6 0 0.426285 1.614517 0.374260 12 1 0 -2.193356 2.364617 0.140724 13 1 0 -4.163225 0.887334 -0.180274 14 1 0 0.853344 1.581125 1.395044 15 16 0 2.086202 -0.324984 -0.473906 16 8 0 1.417724 1.211819 -0.578553 17 8 0 3.159420 -0.326120 0.523218 18 1 0 0.970807 -1.334145 1.442877 19 1 0 0.234015 2.670936 0.097960 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4256634 0.6886361 0.5673860 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 341.1054506672 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\cp2215\Transition Structures Lab\Method 3 Xylylene SO2\Attempt 2 SO2_exo\CP2215_SO2_exo_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000070 0.000184 0.000287 Ang= -0.04 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) = -0.789676061846E-01 A.U. after 14 cycles NFock= 13 Conv=0.62D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001208 0.000010825 -0.000001656 2 6 -0.000000749 0.000000570 0.000001574 3 6 -0.000014711 -0.000007831 0.000031352 4 6 -0.000003255 0.000021963 0.000003643 5 6 -0.000001627 -0.000001288 -0.000001082 6 6 0.000005969 -0.000009162 -0.000002114 7 1 -0.000006222 0.000001746 -0.000006134 8 1 0.000000285 0.000000826 -0.000000007 9 1 0.000000381 0.000001154 0.000000572 10 6 0.000010636 -0.000052042 -0.000023944 11 6 -0.000009874 0.000006456 -0.000021812 12 1 -0.000000124 -0.000001071 0.000000230 13 1 0.000000398 -0.000000553 0.000000025 14 1 0.000002133 0.000004405 0.000001253 15 16 0.000007767 -0.000016968 0.000034976 16 8 0.000000419 0.000041503 -0.000001587 17 8 0.000007680 0.000006550 -0.000008194 18 1 -0.000000489 -0.000000892 -0.000003679 19 1 0.000000175 -0.000006191 -0.000003417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052042 RMS 0.000013025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036881 RMS 0.000008132 Search for a local minimum. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.00D-06 DEPred=-3.36D-06 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 6.34D-02 DXNew= 8.4853D-01 1.9020D-01 Trust test= 1.19D+00 RLast= 6.34D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00116 0.00591 0.00698 0.01168 0.01234 Eigenvalues --- 0.01777 0.01829 0.02262 0.02703 0.02778 Eigenvalues --- 0.03003 0.03316 0.03765 0.04067 0.04466 Eigenvalues --- 0.06103 0.06911 0.08204 0.08295 0.08904 Eigenvalues --- 0.09097 0.10927 0.11012 0.11081 0.11657 Eigenvalues --- 0.14193 0.14425 0.15182 0.15620 0.16166 Eigenvalues --- 0.16406 0.19262 0.21135 0.24585 0.25112 Eigenvalues --- 0.25251 0.25816 0.26359 0.26454 0.27378 Eigenvalues --- 0.27918 0.28119 0.33567 0.38440 0.40319 Eigenvalues --- 0.48208 0.49091 0.52679 0.53124 0.53581 Eigenvalues --- 0.68696 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.53352088D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.34037 -0.35941 0.01904 Iteration 1 RMS(Cart)= 0.00228240 RMS(Int)= 0.00000399 Iteration 2 RMS(Cart)= 0.00000391 RMS(Int)= 0.00000258 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000258 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63730 0.00000 -0.00005 0.00000 -0.00005 2.63724 R2 2.64471 -0.00001 -0.00001 0.00000 -0.00002 2.64469 R3 2.05841 0.00000 0.00000 0.00000 0.00000 2.05841 R4 2.65580 0.00000 0.00009 0.00000 0.00009 2.65590 R5 2.05671 0.00000 0.00001 0.00000 0.00001 2.05672 R6 2.66182 0.00003 -0.00006 0.00002 -0.00004 2.66178 R7 2.80346 0.00002 0.00011 0.00001 0.00013 2.80359 R8 2.64710 0.00000 0.00007 0.00001 0.00008 2.64719 R9 2.83890 0.00000 -0.00002 0.00000 -0.00002 2.83888 R10 2.63831 0.00000 -0.00005 -0.00001 -0.00006 2.63825 R11 2.05885 0.00000 0.00001 0.00000 0.00001 2.05886 R12 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R13 2.08980 0.00000 0.00005 -0.00001 0.00004 2.08984 R14 3.47994 0.00001 -0.00009 0.00000 -0.00009 3.47985 R15 2.10310 0.00000 0.00003 0.00001 0.00003 2.10314 R16 2.09197 0.00000 0.00005 -0.00001 0.00004 2.09201 R17 2.70763 0.00000 -0.00006 -0.00003 -0.00008 2.70755 R18 2.09524 0.00000 0.00001 0.00000 0.00002 2.09525 R19 3.17315 0.00004 0.00007 -0.00007 -0.00001 3.17315 R20 2.76834 0.00000 0.00005 -0.00002 0.00004 2.76838 A1 2.09819 0.00000 -0.00004 0.00000 -0.00004 2.09815 A2 2.09221 0.00000 0.00003 0.00000 0.00003 2.09224 A3 2.09279 0.00000 0.00002 0.00000 0.00001 2.09280 A4 2.09948 0.00000 0.00012 0.00000 0.00012 2.09960 A5 2.08993 0.00000 -0.00006 0.00000 -0.00005 2.08987 A6 2.09374 0.00000 -0.00006 0.00000 -0.00006 2.09368 A7 2.08235 0.00000 -0.00009 0.00000 -0.00009 2.08226 A8 2.09721 0.00000 -0.00060 0.00000 -0.00060 2.09661 A9 2.10320 0.00001 0.00070 0.00000 0.00070 2.10390 A10 2.09515 -0.00001 -0.00003 -0.00001 -0.00004 2.09510 A11 2.08005 0.00001 0.00048 0.00003 0.00052 2.08057 A12 2.10731 0.00000 -0.00044 -0.00002 -0.00047 2.10684 A13 2.09833 0.00000 0.00010 0.00000 0.00010 2.09843 A14 2.09340 0.00000 -0.00006 0.00000 -0.00006 2.09334 A15 2.09146 0.00000 -0.00004 0.00000 -0.00005 2.09141 A16 2.09270 0.00000 -0.00005 0.00000 -0.00005 2.09265 A17 2.09527 0.00000 0.00002 0.00000 0.00002 2.09528 A18 2.09520 0.00000 0.00003 0.00000 0.00003 2.09523 A19 1.96221 0.00000 -0.00040 0.00003 -0.00037 1.96185 A20 1.98034 -0.00001 0.00076 0.00005 0.00082 1.98116 A21 1.91842 0.00000 -0.00023 -0.00002 -0.00026 1.91816 A22 1.87205 0.00001 -0.00027 0.00003 -0.00025 1.87180 A23 1.82811 0.00000 0.00019 0.00000 0.00019 1.82830 A24 1.89529 0.00000 -0.00008 -0.00010 -0.00018 1.89511 A25 1.96480 0.00000 -0.00007 0.00003 -0.00004 1.96476 A26 1.90074 0.00000 0.00034 -0.00002 0.00032 1.90106 A27 1.97801 0.00000 -0.00012 -0.00001 -0.00014 1.97787 A28 1.91535 0.00000 -0.00005 0.00000 -0.00005 1.91530 A29 1.90226 0.00000 -0.00001 -0.00002 -0.00002 1.90224 A30 1.79473 0.00000 -0.00008 0.00001 -0.00007 1.79466 A31 1.77604 0.00002 0.00041 0.00000 0.00042 1.77646 A32 1.80175 0.00002 0.00017 -0.00004 0.00013 1.80188 A33 1.91217 0.00000 -0.00033 0.00021 -0.00013 1.91204 A34 2.08432 0.00000 -0.00023 0.00003 -0.00019 2.08413 D1 0.00439 0.00000 -0.00003 0.00000 -0.00003 0.00436 D2 3.13724 0.00000 0.00001 0.00000 0.00000 3.13724 D3 -3.13570 0.00000 -0.00003 0.00000 -0.00003 -3.13574 D4 -0.00286 0.00000 0.00001 -0.00001 -0.00001 -0.00286 D5 0.01093 0.00000 -0.00004 -0.00002 -0.00006 0.01088 D6 -3.13662 0.00000 -0.00001 -0.00002 -0.00003 -3.13665 D7 -3.13216 0.00000 -0.00004 -0.00001 -0.00005 -3.13221 D8 0.00347 0.00000 -0.00001 -0.00002 -0.00002 0.00345 D9 -0.01709 0.00000 0.00007 0.00002 0.00009 -0.01700 D10 3.09330 0.00001 0.00010 0.00016 0.00026 3.09356 D11 3.13327 0.00000 0.00003 0.00003 0.00006 3.13332 D12 -0.03953 0.00001 0.00007 0.00017 0.00023 -0.03930 D13 0.01463 0.00000 -0.00003 -0.00003 -0.00007 0.01456 D14 -3.08781 0.00001 -0.00028 0.00005 -0.00024 -3.08804 D15 -3.09565 -0.00001 -0.00005 -0.00017 -0.00022 -3.09587 D16 0.08510 0.00000 -0.00029 -0.00009 -0.00039 0.08471 D17 0.33298 0.00000 0.00371 -0.00005 0.00366 0.33664 D18 2.46131 0.00001 0.00361 0.00006 0.00367 2.46497 D19 -1.69604 0.00000 0.00386 -0.00005 0.00381 -1.69223 D20 -2.84019 0.00001 0.00373 0.00009 0.00382 -2.83637 D21 -0.71187 0.00002 0.00363 0.00020 0.00383 -0.70804 D22 1.41397 0.00001 0.00388 0.00010 0.00398 1.41794 D23 0.00052 0.00000 -0.00004 0.00002 -0.00002 0.00051 D24 -3.13885 0.00000 -0.00004 0.00002 -0.00002 -3.13886 D25 3.10234 -0.00001 0.00024 -0.00006 0.00018 3.10252 D26 -0.03703 0.00000 0.00024 -0.00006 0.00018 -0.03686 D27 -1.28673 0.00000 -0.00165 -0.00003 -0.00168 -1.28840 D28 0.84153 -0.00001 -0.00153 -0.00002 -0.00155 0.83999 D29 2.82749 -0.00001 -0.00148 -0.00003 -0.00151 2.82598 D30 1.89430 0.00000 -0.00191 0.00005 -0.00186 1.89245 D31 -2.26062 0.00000 -0.00179 0.00006 -0.00173 -2.26235 D32 -0.27466 0.00000 -0.00174 0.00005 -0.00169 -0.27635 D33 -0.01336 0.00000 0.00007 0.00000 0.00008 -0.01329 D34 3.13419 0.00000 0.00004 0.00001 0.00005 3.13424 D35 3.12601 0.00000 0.00007 0.00000 0.00008 3.12609 D36 -0.00963 0.00000 0.00004 0.00001 0.00005 -0.00957 D37 0.42074 -0.00002 -0.00461 -0.00019 -0.00480 0.41594 D38 2.40331 -0.00001 -0.00477 0.00002 -0.00475 2.39856 D39 2.59851 -0.00001 -0.00481 -0.00009 -0.00490 2.59361 D40 -1.70210 0.00000 -0.00497 0.00012 -0.00485 -1.70695 D41 -1.71794 -0.00001 -0.00476 -0.00013 -0.00489 -1.72283 D42 0.26463 0.00000 -0.00492 0.00008 -0.00484 0.25980 D43 -1.10328 0.00001 -0.00033 -0.00005 -0.00038 -1.10367 D44 1.05469 0.00001 -0.00024 -0.00002 -0.00026 1.05443 D45 3.07700 0.00001 -0.00031 -0.00003 -0.00034 3.07666 D46 0.46231 0.00001 0.00315 0.00015 0.00330 0.46561 D47 -1.43643 -0.00002 0.00288 0.00013 0.00301 -1.43342 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.011989 0.001800 NO RMS Displacement 0.002282 0.001200 NO Predicted change in Energy=-1.875987D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.346498 -0.191604 0.020887 2 6 0 -0.055263 -0.693369 0.189880 3 6 0 1.027098 0.183211 0.377935 4 6 0 0.797603 1.572933 0.373305 5 6 0 -0.501085 2.068668 0.200155 6 6 0 -1.572508 1.189489 0.032234 7 1 0 2.488263 -1.408305 0.294989 8 1 0 -2.181140 -0.877408 -0.118891 9 1 0 0.111115 -1.768927 0.183822 10 6 0 2.388467 -0.355368 0.618056 11 6 0 1.965062 2.509173 0.504890 12 1 0 -0.676366 3.143959 0.194292 13 1 0 -2.581314 1.577775 -0.095204 14 1 0 2.372718 2.538092 1.533736 15 16 0 3.716567 0.602418 -0.224419 16 8 0 2.990340 2.104909 -0.410654 17 8 0 4.766098 0.688040 0.794043 18 1 0 2.601917 -0.372551 1.710192 19 1 0 1.737076 3.543806 0.177925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395569 0.000000 3 C 2.429388 1.405440 0.000000 4 C 2.799100 2.428405 1.408552 0.000000 5 C 2.419854 2.797805 2.433495 1.400830 0.000000 6 C 1.399510 2.423229 2.808924 2.425033 1.396102 7 H 4.032479 2.644184 2.162130 3.428155 4.586343 8 H 1.089262 2.156052 3.415338 3.888359 3.406426 9 H 2.153865 1.088368 2.165074 3.416899 3.886154 10 C 3.785947 2.503877 1.483594 2.511791 3.794747 11 C 4.300568 3.799635 2.511175 1.502272 2.523646 12 H 3.406630 3.887271 3.420752 2.161655 1.089499 13 H 2.160775 3.408856 3.897346 3.411247 2.157676 14 H 4.855154 4.259505 2.948226 2.181541 3.202740 15 S 5.130816 4.009665 2.787796 3.133611 4.485391 16 O 4.926293 4.179318 2.858166 2.388657 3.544636 17 O 6.223775 5.051616 3.795803 4.087665 5.477413 18 H 4.298427 3.078130 2.136313 2.971149 4.227101 19 H 4.846275 4.600682 3.440593 2.192059 2.680651 6 7 8 9 10 6 C 0.000000 7 H 4.827778 0.000000 8 H 2.159939 4.717677 0.000000 9 H 3.407315 2.406915 2.478079 0.000000 10 C 4.291747 1.105897 4.657996 2.715334 0.000000 11 C 3.805176 3.957832 5.389714 4.673580 2.897874 12 H 2.156220 5.545099 4.305092 4.975610 4.670981 13 H 1.088437 5.896570 2.487694 4.304352 5.380009 14 H 4.431483 4.137861 5.927431 5.048518 3.034934 15 S 5.327742 2.412783 6.081444 4.334653 1.841458 16 O 4.674796 3.618381 5.976917 4.863121 2.733762 17 O 6.403884 3.135642 7.179707 5.298860 2.602460 18 H 4.762493 1.757414 5.145683 3.237864 1.112932 19 H 4.064158 5.010129 5.915036 5.555981 3.977635 11 12 13 14 15 11 C 0.000000 12 H 2.734331 0.000000 13 H 4.679439 2.483056 0.000000 14 H 1.107044 3.384981 5.302649 0.000000 15 S 2.689865 5.092407 6.374270 2.940046 0.000000 16 O 1.432775 3.858797 5.605417 2.085607 1.679157 17 O 3.353496 6.000971 7.454317 3.114178 1.464961 18 H 3.187895 5.040926 5.824870 2.924980 2.436335 19 H 1.108760 2.446395 4.752722 1.803809 3.568197 16 17 18 19 16 O 0.000000 17 O 2.571406 0.000000 18 H 3.284306 2.578344 0.000000 19 H 1.996878 4.208322 4.293442 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998008 -0.931199 -0.162360 2 6 0 -1.724924 -1.489840 -0.040738 3 6 0 -0.605329 -0.665217 0.163628 4 6 0 -0.779394 0.731251 0.223607 5 6 0 -2.060239 1.284346 0.097720 6 6 0 -3.168647 0.455816 -0.086863 7 1 0 0.789623 -2.307269 -0.016865 8 1 0 -3.861659 -1.577151 -0.315147 9 1 0 -1.601608 -2.569757 -0.096567 10 6 0 0.737639 -1.266468 0.353322 11 6 0 0.426573 1.614599 0.372466 12 1 0 -2.192674 2.364867 0.141806 13 1 0 -4.163337 0.888342 -0.177458 14 1 0 0.853534 1.582344 1.393353 15 16 0 2.087396 -0.325040 -0.473019 16 8 0 1.418287 1.211341 -0.579759 17 8 0 3.157688 -0.325242 0.527274 18 1 0 0.969886 -1.339960 1.439267 19 1 0 0.234078 2.670705 0.095096 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254818 0.6885758 0.5673152 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 341.1008563973 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\cp2215\Transition Structures Lab\Method 3 Xylylene SO2\Attempt 2 SO2_exo\CP2215_SO2_exo_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000043 0.000046 0.000070 Ang= -0.01 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) = -0.789678062752E-01 A.U. after 12 cycles NFock= 11 Conv=0.95D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000039 -0.000000111 -0.000000030 2 6 -0.000000020 -0.000000035 0.000000151 3 6 -0.000000463 -0.000000311 0.000000058 4 6 0.000000251 0.000000319 -0.000000445 5 6 -0.000000194 0.000000063 0.000000002 6 6 0.000000046 0.000000146 0.000000021 7 1 0.000000131 0.000000008 0.000000016 8 1 -0.000000015 -0.000000005 -0.000000004 9 1 -0.000000012 -0.000000023 0.000000024 10 6 0.000000434 0.000000671 -0.000000570 11 6 0.000000759 0.000000197 0.000000052 12 1 -0.000000035 0.000000020 -0.000000021 13 1 -0.000000016 0.000000015 -0.000000017 14 1 -0.000000197 0.000000078 -0.000000156 15 16 0.000000324 0.000001105 0.000000290 16 8 -0.000000935 -0.000001803 0.000000611 17 8 -0.000000311 -0.000000305 -0.000000141 18 1 0.000000252 -0.000000201 0.000000094 19 1 0.000000040 0.000000173 0.000000066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001803 RMS 0.000000391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000990 RMS 0.000000223 Search for a local minimum. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.00D-07 DEPred=-1.88D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 1.63D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00108 0.00587 0.00684 0.01163 0.01234 Eigenvalues --- 0.01761 0.01817 0.02262 0.02703 0.02778 Eigenvalues --- 0.02999 0.03315 0.03763 0.04068 0.04465 Eigenvalues --- 0.06100 0.06909 0.08201 0.08295 0.08904 Eigenvalues --- 0.09097 0.10927 0.11011 0.11081 0.11593 Eigenvalues --- 0.14192 0.14424 0.15181 0.15619 0.16164 Eigenvalues --- 0.16396 0.19261 0.21118 0.24523 0.25112 Eigenvalues --- 0.25251 0.25817 0.26359 0.26453 0.27374 Eigenvalues --- 0.27916 0.28118 0.33568 0.38433 0.40316 Eigenvalues --- 0.48207 0.49036 0.52679 0.53122 0.53581 Eigenvalues --- 0.68695 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.48747002D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.03902 -0.05277 0.01516 -0.00140 Iteration 1 RMS(Cart)= 0.00002598 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63724 0.00000 0.00000 0.00000 0.00000 2.63724 R2 2.64469 0.00000 0.00000 0.00000 0.00000 2.64469 R3 2.05841 0.00000 0.00000 0.00000 0.00000 2.05841 R4 2.65590 0.00000 0.00000 0.00000 0.00000 2.65590 R5 2.05672 0.00000 0.00000 0.00000 0.00000 2.05672 R6 2.66178 0.00000 0.00000 0.00000 0.00000 2.66178 R7 2.80359 0.00000 0.00000 0.00000 0.00000 2.80359 R8 2.64719 0.00000 0.00000 0.00000 0.00000 2.64719 R9 2.83888 0.00000 0.00000 0.00000 0.00000 2.83888 R10 2.63825 0.00000 0.00000 0.00000 0.00000 2.63825 R11 2.05886 0.00000 0.00000 0.00000 0.00000 2.05886 R12 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R13 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 R14 3.47985 0.00000 0.00000 0.00000 0.00000 3.47985 R15 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 R16 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 R17 2.70755 0.00000 0.00000 0.00000 0.00000 2.70755 R18 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 R19 3.17315 0.00000 -0.00001 -0.00001 -0.00001 3.17313 R20 2.76838 0.00000 0.00000 0.00000 0.00000 2.76838 A1 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A2 2.09224 0.00000 0.00000 0.00000 0.00000 2.09224 A3 2.09280 0.00000 0.00000 0.00000 0.00000 2.09280 A4 2.09960 0.00000 0.00000 0.00000 0.00000 2.09960 A5 2.08987 0.00000 0.00000 0.00000 0.00000 2.08987 A6 2.09368 0.00000 0.00000 0.00000 0.00000 2.09368 A7 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A8 2.09661 0.00000 0.00000 0.00000 0.00000 2.09660 A9 2.10390 0.00000 0.00000 0.00000 0.00001 2.10391 A10 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A11 2.08057 0.00000 0.00000 0.00000 0.00000 2.08057 A12 2.10684 0.00000 0.00000 0.00000 0.00000 2.10684 A13 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A14 2.09334 0.00000 0.00000 0.00000 0.00000 2.09334 A15 2.09141 0.00000 0.00000 0.00000 0.00000 2.09141 A16 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A17 2.09528 0.00000 0.00000 0.00000 0.00000 2.09528 A18 2.09523 0.00000 0.00000 0.00000 0.00000 2.09523 A19 1.96185 0.00000 0.00000 0.00000 0.00000 1.96185 A20 1.98116 0.00000 0.00001 0.00000 0.00001 1.98117 A21 1.91816 0.00000 -0.00001 0.00000 0.00000 1.91816 A22 1.87180 0.00000 0.00000 0.00000 0.00000 1.87180 A23 1.82830 0.00000 0.00000 0.00000 0.00000 1.82829 A24 1.89511 0.00000 -0.00001 0.00000 0.00000 1.89511 A25 1.96476 0.00000 0.00000 0.00000 0.00000 1.96476 A26 1.90106 0.00000 0.00000 0.00000 -0.00001 1.90105 A27 1.97787 0.00000 0.00000 0.00000 0.00000 1.97787 A28 1.91530 0.00000 0.00000 0.00000 0.00000 1.91530 A29 1.90224 0.00000 0.00000 0.00000 0.00000 1.90223 A30 1.79466 0.00000 0.00000 0.00000 0.00000 1.79466 A31 1.77646 0.00000 0.00000 0.00000 0.00000 1.77646 A32 1.80188 0.00000 0.00000 0.00000 0.00000 1.80188 A33 1.91204 0.00000 0.00001 0.00000 0.00001 1.91205 A34 2.08413 0.00000 0.00000 0.00001 0.00000 2.08413 D1 0.00436 0.00000 0.00000 0.00000 0.00000 0.00436 D2 3.13724 0.00000 0.00000 0.00000 0.00000 3.13724 D3 -3.13574 0.00000 0.00000 0.00000 0.00000 -3.13574 D4 -0.00286 0.00000 0.00000 0.00000 0.00000 -0.00286 D5 0.01088 0.00000 0.00000 0.00000 0.00000 0.01087 D6 -3.13665 0.00000 0.00000 0.00000 0.00000 -3.13665 D7 -3.13221 0.00000 0.00000 0.00000 0.00000 -3.13221 D8 0.00345 0.00000 0.00000 0.00000 0.00000 0.00345 D9 -0.01700 0.00000 0.00000 0.00001 0.00000 -0.01700 D10 3.09356 0.00000 -0.00001 0.00001 0.00000 3.09356 D11 3.13332 0.00000 0.00000 0.00000 0.00000 3.13333 D12 -0.03930 0.00000 0.00000 0.00001 0.00000 -0.03930 D13 0.01456 0.00000 0.00000 -0.00001 0.00000 0.01456 D14 -3.08804 0.00000 0.00000 -0.00001 -0.00001 -3.08805 D15 -3.09587 0.00000 0.00000 -0.00001 0.00000 -3.09587 D16 0.08471 0.00000 0.00001 -0.00001 -0.00001 0.08471 D17 0.33664 0.00000 0.00003 0.00001 0.00004 0.33668 D18 2.46497 0.00000 0.00003 0.00001 0.00004 2.46502 D19 -1.69223 0.00000 0.00003 0.00002 0.00005 -1.69218 D20 -2.83637 0.00000 0.00002 0.00001 0.00004 -2.83633 D21 -0.70804 0.00000 0.00003 0.00001 0.00004 -0.70800 D22 1.41794 0.00000 0.00003 0.00002 0.00004 1.41799 D23 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D24 -3.13886 0.00000 0.00000 0.00000 0.00000 -3.13886 D25 3.10252 0.00000 0.00000 0.00001 0.00000 3.10252 D26 -0.03686 0.00000 0.00000 0.00001 0.00000 -0.03685 D27 -1.28840 0.00000 -0.00002 0.00000 -0.00001 -1.28842 D28 0.83999 0.00000 -0.00002 0.00000 -0.00001 0.83998 D29 2.82598 0.00000 -0.00002 0.00000 -0.00001 2.82597 D30 1.89245 0.00000 -0.00002 0.00000 -0.00002 1.89243 D31 -2.26235 0.00000 -0.00002 0.00000 -0.00002 -2.26236 D32 -0.27635 0.00000 -0.00002 0.00000 -0.00002 -0.27637 D33 -0.01329 0.00000 0.00000 0.00000 0.00000 -0.01328 D34 3.13424 0.00000 0.00000 0.00000 0.00000 3.13424 D35 3.12609 0.00000 0.00000 0.00000 0.00000 3.12609 D36 -0.00957 0.00000 0.00000 0.00000 0.00000 -0.00957 D37 0.41594 0.00000 -0.00006 -0.00001 -0.00006 0.41588 D38 2.39856 0.00000 -0.00005 0.00000 -0.00005 2.39851 D39 2.59361 0.00000 -0.00005 -0.00001 -0.00006 2.59355 D40 -1.70695 0.00000 -0.00004 -0.00001 -0.00005 -1.70700 D41 -1.72283 0.00000 -0.00005 -0.00001 -0.00007 -1.72289 D42 0.25980 0.00000 -0.00005 -0.00001 -0.00006 0.25974 D43 -1.10367 0.00000 -0.00002 -0.00001 -0.00003 -1.10370 D44 1.05443 0.00000 -0.00002 -0.00001 -0.00003 1.05440 D45 3.07666 0.00000 -0.00002 -0.00001 -0.00003 3.07663 D46 0.46561 0.00000 0.00006 0.00001 0.00006 0.46567 D47 -1.43342 0.00000 0.00006 0.00001 0.00006 -1.43336 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000150 0.001800 YES RMS Displacement 0.000026 0.001200 YES Predicted change in Energy=-5.509070D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3995 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4054 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4086 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4836 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4008 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5023 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3961 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1059 -DE/DX = 0.0 ! ! R14 R(10,15) 1.8415 -DE/DX = 0.0 ! ! R15 R(10,18) 1.1129 -DE/DX = 0.0 ! ! R16 R(11,14) 1.107 -DE/DX = 0.0 ! ! R17 R(11,16) 1.4328 -DE/DX = 0.0 ! ! R18 R(11,19) 1.1088 -DE/DX = 0.0 ! ! R19 R(15,16) 1.6792 -DE/DX = 0.0 ! ! R20 R(15,17) 1.465 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.215 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.8764 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.9085 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2983 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.7408 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.959 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3045 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.1267 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.5446 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0405 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.2079 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.7133 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2313 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.9397 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.8289 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9002 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.051 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.0479 -DE/DX = 0.0 ! ! A19 A(3,10,7) 112.4057 -DE/DX = 0.0 ! ! A20 A(3,10,15) 113.512 -DE/DX = 0.0 ! ! A21 A(3,10,18) 109.9026 -DE/DX = 0.0 ! ! A22 A(7,10,15) 107.2464 -DE/DX = 0.0 ! ! A23 A(7,10,18) 104.7537 -DE/DX = 0.0 ! ! A24 A(15,10,18) 108.5821 -DE/DX = 0.0 ! ! A25 A(4,11,14) 112.5725 -DE/DX = 0.0 ! ! A26 A(4,11,16) 108.9226 -DE/DX = 0.0 ! ! A27 A(4,11,19) 113.3237 -DE/DX = 0.0 ! ! A28 A(14,11,16) 109.7384 -DE/DX = 0.0 ! ! A29 A(14,11,19) 108.9901 -DE/DX = 0.0 ! ! A30 A(16,11,19) 102.8263 -DE/DX = 0.0 ! ! A31 A(10,15,16) 101.7837 -DE/DX = 0.0 ! ! A32 A(10,15,17) 103.2403 -DE/DX = 0.0 ! ! A33 A(16,15,17) 109.5517 -DE/DX = 0.0 ! ! A34 A(11,16,15) 119.412 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.2498 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.7505 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.6646 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.1639 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.6231 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.7167 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.4624 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.1978 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.9742 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 177.248 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.5262 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -2.2516 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8344 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -176.9317 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -177.3802 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 4.8537 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 19.2882 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) 141.2326 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) -96.9577 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -162.5119 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) -40.5676 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) 81.2422 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.0291 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.8437 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 177.7611 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -2.1117 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -73.8202 -DE/DX = 0.0 ! ! D28 D(3,4,11,16) 48.1277 -DE/DX = 0.0 ! ! D29 D(3,4,11,19) 161.9169 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 108.4292 -DE/DX = 0.0 ! ! D31 D(5,4,11,16) -129.6229 -DE/DX = 0.0 ! ! D32 D(5,4,11,19) -15.8338 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.7612 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 179.5785 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.1116 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.5486 -DE/DX = 0.0 ! ! D37 D(3,10,15,16) 23.8318 -DE/DX = 0.0 ! ! D38 D(3,10,15,17) 137.4276 -DE/DX = 0.0 ! ! D39 D(7,10,15,16) 148.603 -DE/DX = 0.0 ! ! D40 D(7,10,15,17) -97.8011 -DE/DX = 0.0 ! ! D41 D(18,10,15,16) -98.7107 -DE/DX = 0.0 ! ! D42 D(18,10,15,17) 14.8852 -DE/DX = 0.0 ! ! D43 D(4,11,16,15) -63.2355 -DE/DX = 0.0 ! ! D44 D(14,11,16,15) 60.4145 -DE/DX = 0.0 ! ! D45 D(19,11,16,15) 176.2798 -DE/DX = 0.0 ! ! D46 D(10,15,16,11) 26.6773 -DE/DX = 0.0 ! ! D47 D(17,15,16,11) -82.1289 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.346498 -0.191604 0.020887 2 6 0 -0.055263 -0.693369 0.189880 3 6 0 1.027098 0.183211 0.377935 4 6 0 0.797603 1.572933 0.373305 5 6 0 -0.501085 2.068668 0.200155 6 6 0 -1.572508 1.189489 0.032234 7 1 0 2.488263 -1.408305 0.294989 8 1 0 -2.181140 -0.877408 -0.118891 9 1 0 0.111115 -1.768927 0.183822 10 6 0 2.388467 -0.355368 0.618056 11 6 0 1.965062 2.509173 0.504890 12 1 0 -0.676366 3.143959 0.194292 13 1 0 -2.581314 1.577775 -0.095204 14 1 0 2.372718 2.538092 1.533736 15 16 0 3.716567 0.602418 -0.224419 16 8 0 2.990340 2.104909 -0.410654 17 8 0 4.766098 0.688040 0.794043 18 1 0 2.601917 -0.372551 1.710192 19 1 0 1.737076 3.543806 0.177925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395569 0.000000 3 C 2.429388 1.405440 0.000000 4 C 2.799100 2.428405 1.408552 0.000000 5 C 2.419854 2.797805 2.433495 1.400830 0.000000 6 C 1.399510 2.423229 2.808924 2.425033 1.396102 7 H 4.032479 2.644184 2.162130 3.428155 4.586343 8 H 1.089262 2.156052 3.415338 3.888359 3.406426 9 H 2.153865 1.088368 2.165074 3.416899 3.886154 10 C 3.785947 2.503877 1.483594 2.511791 3.794747 11 C 4.300568 3.799635 2.511175 1.502272 2.523646 12 H 3.406630 3.887271 3.420752 2.161655 1.089499 13 H 2.160775 3.408856 3.897346 3.411247 2.157676 14 H 4.855154 4.259505 2.948226 2.181541 3.202740 15 S 5.130816 4.009665 2.787796 3.133611 4.485391 16 O 4.926293 4.179318 2.858166 2.388657 3.544636 17 O 6.223775 5.051616 3.795803 4.087665 5.477413 18 H 4.298427 3.078130 2.136313 2.971149 4.227101 19 H 4.846275 4.600682 3.440593 2.192059 2.680651 6 7 8 9 10 6 C 0.000000 7 H 4.827778 0.000000 8 H 2.159939 4.717677 0.000000 9 H 3.407315 2.406915 2.478079 0.000000 10 C 4.291747 1.105897 4.657996 2.715334 0.000000 11 C 3.805176 3.957832 5.389714 4.673580 2.897874 12 H 2.156220 5.545099 4.305092 4.975610 4.670981 13 H 1.088437 5.896570 2.487694 4.304352 5.380009 14 H 4.431483 4.137861 5.927431 5.048518 3.034934 15 S 5.327742 2.412783 6.081444 4.334653 1.841458 16 O 4.674796 3.618381 5.976917 4.863121 2.733762 17 O 6.403884 3.135642 7.179707 5.298860 2.602460 18 H 4.762493 1.757414 5.145683 3.237864 1.112932 19 H 4.064158 5.010129 5.915036 5.555981 3.977635 11 12 13 14 15 11 C 0.000000 12 H 2.734331 0.000000 13 H 4.679439 2.483056 0.000000 14 H 1.107044 3.384981 5.302649 0.000000 15 S 2.689865 5.092407 6.374270 2.940046 0.000000 16 O 1.432775 3.858797 5.605417 2.085607 1.679157 17 O 3.353496 6.000971 7.454317 3.114178 1.464961 18 H 3.187895 5.040926 5.824870 2.924980 2.436335 19 H 1.108760 2.446395 4.752722 1.803809 3.568197 16 17 18 19 16 O 0.000000 17 O 2.571406 0.000000 18 H 3.284306 2.578344 0.000000 19 H 1.996878 4.208322 4.293442 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998008 -0.931199 -0.162360 2 6 0 -1.724924 -1.489840 -0.040738 3 6 0 -0.605329 -0.665217 0.163628 4 6 0 -0.779394 0.731251 0.223607 5 6 0 -2.060239 1.284346 0.097720 6 6 0 -3.168647 0.455816 -0.086863 7 1 0 0.789623 -2.307269 -0.016865 8 1 0 -3.861659 -1.577151 -0.315147 9 1 0 -1.601608 -2.569757 -0.096567 10 6 0 0.737639 -1.266468 0.353322 11 6 0 0.426573 1.614599 0.372466 12 1 0 -2.192674 2.364867 0.141806 13 1 0 -4.163337 0.888342 -0.177458 14 1 0 0.853534 1.582344 1.393353 15 16 0 2.087396 -0.325040 -0.473019 16 8 0 1.418287 1.211341 -0.579759 17 8 0 3.157688 -0.325242 0.527274 18 1 0 0.969886 -1.339960 1.439267 19 1 0 0.234078 2.670705 0.095096 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254818 0.6885758 0.5673152 ********************************************************************** 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 -- -1.16076 -1.11125 -1.07100 -1.00381 -0.98288 Alpha occ. eigenvalues -- -0.91673 -0.87001 -0.80693 -0.78787 -0.71640 Alpha occ. eigenvalues -- -0.65332 -0.62093 -0.60932 -0.58625 -0.56340 Alpha occ. eigenvalues -- -0.54422 -0.53561 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47522 -0.46836 -0.45467 -0.44917 -0.40690 Alpha occ. eigenvalues -- -0.39929 -0.36565 -0.35815 -0.32692 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01079 0.03006 0.04474 Alpha virt. eigenvalues -- 0.08389 0.11189 0.12387 0.13384 0.15743 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17405 0.17635 0.18299 Alpha virt. eigenvalues -- 0.19064 0.19571 0.19953 0.20469 0.20768 Alpha virt. eigenvalues -- 0.20974 0.21365 0.21553 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22960 0.23362 0.26549 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111163 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207565 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904299 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.100457 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125088 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166732 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.811362 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854124 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846410 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.611928 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.020728 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851094 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 S 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.849140 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861600 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.779663 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.558797 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.703584 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.790846 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.845418 Mulliken charges: 1 1 C -0.111163 2 C -0.207565 3 C 0.095701 4 C -0.100457 5 C -0.125088 6 C -0.166732 7 H 0.188638 8 H 0.145876 9 H 0.153590 10 C -0.611928 11 C -0.020728 12 H 0.148906 13 H 0.150860 14 H 0.138400 15 S 1.220337 16 O -0.558797 17 O -0.703584 18 H 0.209154 19 H 0.154582 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034713 2 C -0.053975 3 C 0.095701 4 C -0.100457 5 C 0.023818 6 C -0.015873 10 C -0.214137 11 C 0.272254 15 S 1.220337 16 O -0.558797 17 O -0.703584 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9709 Y= -0.9223 Z= -0.8325 Tot= 4.1608 N-N= 3.411008563973D+02 E-N=-6.104192675111D+02 KE=-3.436849894970D+01 1|1| IMPERIAL COLLEGE-CHWS-294|FOpt|RPM6|ZDO|C8H8O2S1|CP2215|20-Mar-20 18|0||# opt=(calcfc,noeigen) freq pm6 geom=connectivity integral=grid= ultrafine||Title Card Required||0,1|C,-1.3464981346,-0.1916039939,0.02 08868173|C,-0.0552633857,-0.6933689655,0.1898799192|C,1.0270977998,0.1 832105277,0.3779351828|C,0.7976034743,1.5729329943,0.3733046619|C,-0.5 01084818,2.0686682552,0.2001546276|C,-1.5725077972,1.1894893963,0.0322 34487|H,2.488263236,-1.4083049675,0.2949893457|H,-2.1811398495,-0.8774 075152,-0.1188907615|H,0.111115347,-1.7689273411,0.1838222017|C,2.3884 670755,-0.3553676335,0.618056134|C,1.9650618408,2.5091734981,0.5048895 037|H,-0.6763658231,3.1439592057,0.194292281|H,-2.581313707,1.57777502 67,-0.0952041905|H,2.3727182099,2.5380918596,1.5337363811|S,3.71656667 66,0.6024180893,-0.2244189029|O,2.9903396083,2.1049088812,-0.410653853 2|O,4.7660977856,0.6880402139,0.7940430513|H,2.6019171776,-0.372550941 3,1.7101920343|H,1.7370761237,3.5438062599,0.1779250795||Version=EM64W -G09RevD.01|State=1-A|HF=-0.0789678|RMSD=9.504e-009|RMSF=3.911e-007|Di pole=-1.54018,-0.4385588,-0.3393759|PG=C01 [X(C8H8O2S1)]||@ MEMORIES ARE LIKE AN ENGLISH GRAMMER LESSON - PRESENT TENSE, AND PAST PERFECT. Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 20 10:42:17 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Method 3 Xylylene SO2\Attempt 2 SO2_exo\CP2215_SO2_exo_product.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.3464981346,-0.1916039939,0.0208868173 C,0,-0.0552633857,-0.6933689655,0.1898799192 C,0,1.0270977998,0.1832105277,0.3779351828 C,0,0.7976034743,1.5729329943,0.3733046619 C,0,-0.501084818,2.0686682552,0.2001546276 C,0,-1.5725077972,1.1894893963,0.032234487 H,0,2.488263236,-1.4083049675,0.2949893457 H,0,-2.1811398495,-0.8774075152,-0.1188907615 H,0,0.111115347,-1.7689273411,0.1838222017 C,0,2.3884670755,-0.3553676335,0.618056134 C,0,1.9650618408,2.5091734981,0.5048895037 H,0,-0.6763658231,3.1439592057,0.194292281 H,0,-2.581313707,1.5777750267,-0.0952041905 H,0,2.3727182099,2.5380918596,1.5337363811 S,0,3.7165666766,0.6024180893,-0.2244189029 O,0,2.9903396083,2.1049088812,-0.4106538532 O,0,4.7660977856,0.6880402139,0.7940430513 H,0,2.6019171776,-0.3725509413,1.7101920343 H,0,1.7370761237,3.5438062599,0.1779250795 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3995 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0893 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4054 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0884 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4086 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4836 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4008 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.5023 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3961 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0884 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.1059 calculate D2E/DX2 analytically ! ! R14 R(10,15) 1.8415 calculate D2E/DX2 analytically ! ! R15 R(10,18) 1.1129 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.107 calculate D2E/DX2 analytically ! ! R17 R(11,16) 1.4328 calculate D2E/DX2 analytically ! ! R18 R(11,19) 1.1088 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.6792 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.465 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.215 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 119.8764 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 119.9085 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.2983 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.7408 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.959 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.3045 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.1267 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 120.5446 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.0405 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 119.2079 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.7133 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.2313 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.9397 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.8289 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.9002 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 120.051 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.0479 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 112.4057 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 113.512 calculate D2E/DX2 analytically ! ! A21 A(3,10,18) 109.9026 calculate D2E/DX2 analytically ! ! A22 A(7,10,15) 107.2464 calculate D2E/DX2 analytically ! ! A23 A(7,10,18) 104.7537 calculate D2E/DX2 analytically ! ! A24 A(15,10,18) 108.5821 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 112.5725 calculate D2E/DX2 analytically ! ! A26 A(4,11,16) 108.9226 calculate D2E/DX2 analytically ! ! A27 A(4,11,19) 113.3237 calculate D2E/DX2 analytically ! ! A28 A(14,11,16) 109.7384 calculate D2E/DX2 analytically ! ! A29 A(14,11,19) 108.9901 calculate D2E/DX2 analytically ! ! A30 A(16,11,19) 102.8263 calculate D2E/DX2 analytically ! ! A31 A(10,15,16) 101.7837 calculate D2E/DX2 analytically ! ! A32 A(10,15,17) 103.2403 calculate D2E/DX2 analytically ! ! A33 A(16,15,17) 109.5517 calculate D2E/DX2 analytically ! ! A34 A(11,16,15) 119.412 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.2498 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.7505 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.6646 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.1639 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.6231 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.7167 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.4624 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.1978 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.9742 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 177.248 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.5262 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -2.2516 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.8344 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -176.9317 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -177.3802 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 4.8537 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 19.2882 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) 141.2326 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,18) -96.9577 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -162.5119 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,15) -40.5676 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,18) 81.2422 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.0291 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.8437 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 177.7611 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -2.1117 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -73.8202 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,16) 48.1277 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,19) 161.9169 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 108.4292 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,16) -129.6229 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,19) -15.8338 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.7612 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) 179.5785 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) 179.1116 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) -0.5486 calculate D2E/DX2 analytically ! ! D37 D(3,10,15,16) 23.8318 calculate D2E/DX2 analytically ! ! D38 D(3,10,15,17) 137.4276 calculate D2E/DX2 analytically ! ! D39 D(7,10,15,16) 148.603 calculate D2E/DX2 analytically ! ! D40 D(7,10,15,17) -97.8011 calculate D2E/DX2 analytically ! ! D41 D(18,10,15,16) -98.7107 calculate D2E/DX2 analytically ! ! D42 D(18,10,15,17) 14.8852 calculate D2E/DX2 analytically ! ! D43 D(4,11,16,15) -63.2355 calculate D2E/DX2 analytically ! ! D44 D(14,11,16,15) 60.4145 calculate D2E/DX2 analytically ! ! D45 D(19,11,16,15) 176.2798 calculate D2E/DX2 analytically ! ! D46 D(10,15,16,11) 26.6773 calculate D2E/DX2 analytically ! ! D47 D(17,15,16,11) -82.1289 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.346498 -0.191604 0.020887 2 6 0 -0.055263 -0.693369 0.189880 3 6 0 1.027098 0.183211 0.377935 4 6 0 0.797603 1.572933 0.373305 5 6 0 -0.501085 2.068668 0.200155 6 6 0 -1.572508 1.189489 0.032234 7 1 0 2.488263 -1.408305 0.294989 8 1 0 -2.181140 -0.877408 -0.118891 9 1 0 0.111115 -1.768927 0.183822 10 6 0 2.388467 -0.355368 0.618056 11 6 0 1.965062 2.509173 0.504890 12 1 0 -0.676366 3.143959 0.194292 13 1 0 -2.581314 1.577775 -0.095204 14 1 0 2.372718 2.538092 1.533736 15 16 0 3.716567 0.602418 -0.224419 16 8 0 2.990340 2.104909 -0.410654 17 8 0 4.766098 0.688040 0.794043 18 1 0 2.601917 -0.372551 1.710192 19 1 0 1.737076 3.543806 0.177925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395569 0.000000 3 C 2.429388 1.405440 0.000000 4 C 2.799100 2.428405 1.408552 0.000000 5 C 2.419854 2.797805 2.433495 1.400830 0.000000 6 C 1.399510 2.423229 2.808924 2.425033 1.396102 7 H 4.032479 2.644184 2.162130 3.428155 4.586343 8 H 1.089262 2.156052 3.415338 3.888359 3.406426 9 H 2.153865 1.088368 2.165074 3.416899 3.886154 10 C 3.785947 2.503877 1.483594 2.511791 3.794747 11 C 4.300568 3.799635 2.511175 1.502272 2.523646 12 H 3.406630 3.887271 3.420752 2.161655 1.089499 13 H 2.160775 3.408856 3.897346 3.411247 2.157676 14 H 4.855154 4.259505 2.948226 2.181541 3.202740 15 S 5.130816 4.009665 2.787796 3.133611 4.485391 16 O 4.926293 4.179318 2.858166 2.388657 3.544636 17 O 6.223775 5.051616 3.795803 4.087665 5.477413 18 H 4.298427 3.078130 2.136313 2.971149 4.227101 19 H 4.846275 4.600682 3.440593 2.192059 2.680651 6 7 8 9 10 6 C 0.000000 7 H 4.827778 0.000000 8 H 2.159939 4.717677 0.000000 9 H 3.407315 2.406915 2.478079 0.000000 10 C 4.291747 1.105897 4.657996 2.715334 0.000000 11 C 3.805176 3.957832 5.389714 4.673580 2.897874 12 H 2.156220 5.545099 4.305092 4.975610 4.670981 13 H 1.088437 5.896570 2.487694 4.304352 5.380009 14 H 4.431483 4.137861 5.927431 5.048518 3.034934 15 S 5.327742 2.412783 6.081444 4.334653 1.841458 16 O 4.674796 3.618381 5.976917 4.863121 2.733762 17 O 6.403884 3.135642 7.179707 5.298860 2.602460 18 H 4.762493 1.757414 5.145683 3.237864 1.112932 19 H 4.064158 5.010129 5.915036 5.555981 3.977635 11 12 13 14 15 11 C 0.000000 12 H 2.734331 0.000000 13 H 4.679439 2.483056 0.000000 14 H 1.107044 3.384981 5.302649 0.000000 15 S 2.689865 5.092407 6.374270 2.940046 0.000000 16 O 1.432775 3.858797 5.605417 2.085607 1.679157 17 O 3.353496 6.000971 7.454317 3.114178 1.464961 18 H 3.187895 5.040926 5.824870 2.924980 2.436335 19 H 1.108760 2.446395 4.752722 1.803809 3.568197 16 17 18 19 16 O 0.000000 17 O 2.571406 0.000000 18 H 3.284306 2.578344 0.000000 19 H 1.996878 4.208322 4.293442 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998008 -0.931199 -0.162360 2 6 0 -1.724924 -1.489840 -0.040738 3 6 0 -0.605329 -0.665217 0.163628 4 6 0 -0.779394 0.731251 0.223607 5 6 0 -2.060239 1.284346 0.097720 6 6 0 -3.168647 0.455816 -0.086863 7 1 0 0.789623 -2.307269 -0.016865 8 1 0 -3.861659 -1.577151 -0.315147 9 1 0 -1.601608 -2.569757 -0.096567 10 6 0 0.737639 -1.266468 0.353322 11 6 0 0.426573 1.614599 0.372466 12 1 0 -2.192674 2.364867 0.141806 13 1 0 -4.163337 0.888342 -0.177458 14 1 0 0.853534 1.582344 1.393353 15 16 0 2.087396 -0.325040 -0.473019 16 8 0 1.418287 1.211341 -0.579759 17 8 0 3.157688 -0.325242 0.527274 18 1 0 0.969886 -1.339960 1.439267 19 1 0 0.234078 2.670705 0.095096 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254818 0.6885758 0.5673152 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 341.1008563973 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\cp2215\Transition Structures Lab\Method 3 Xylylene SO2\Attempt 2 SO2_exo\CP2215_SO2_exo_product.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) = -0.789678062765E-01 A.U. after 2 cycles NFock= 1 Conv=0.15D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.77D-01 Max=3.08D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.94D-02 Max=4.86D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.04D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.29D-03 Max=3.16D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.13D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.13D-04 Max=2.66D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.89D-05 Max=8.55D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.44D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.64D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.56D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.77D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.00D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.19D-08 Max=1.71D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.01D-09 Max=3.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 94.48 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 -- -1.16076 -1.11125 -1.07100 -1.00381 -0.98288 Alpha occ. eigenvalues -- -0.91673 -0.87001 -0.80693 -0.78787 -0.71640 Alpha occ. eigenvalues -- -0.65332 -0.62093 -0.60932 -0.58625 -0.56340 Alpha occ. eigenvalues -- -0.54422 -0.53561 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47522 -0.46836 -0.45467 -0.44917 -0.40690 Alpha occ. eigenvalues -- -0.39929 -0.36565 -0.35815 -0.32692 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01079 0.03006 0.04474 Alpha virt. eigenvalues -- 0.08389 0.11189 0.12387 0.13384 0.15743 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17405 0.17635 0.18299 Alpha virt. eigenvalues -- 0.19064 0.19571 0.19953 0.20469 0.20768 Alpha virt. eigenvalues -- 0.20974 0.21365 0.21553 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22960 0.23362 0.26549 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111163 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207565 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904299 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.100457 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125088 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166732 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.811362 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854124 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846410 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.611928 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.020728 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851094 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 S 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.849140 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861600 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.779663 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.558797 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.703584 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.790846 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.845418 Mulliken charges: 1 1 C -0.111163 2 C -0.207565 3 C 0.095701 4 C -0.100457 5 C -0.125088 6 C -0.166732 7 H 0.188638 8 H 0.145876 9 H 0.153590 10 C -0.611928 11 C -0.020728 12 H 0.148906 13 H 0.150860 14 H 0.138400 15 S 1.220337 16 O -0.558797 17 O -0.703584 18 H 0.209154 19 H 0.154582 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034713 2 C -0.053975 3 C 0.095701 4 C -0.100457 5 C 0.023818 6 C -0.015873 10 C -0.214137 11 C 0.272254 15 S 1.220337 16 O -0.558797 17 O -0.703584 APT charges: 1 1 C -0.104363 2 C -0.271615 3 C 0.210353 4 C -0.146045 5 C -0.105647 6 C -0.263752 7 H 0.214069 8 H 0.181976 9 H 0.180916 10 C -0.820984 11 C 0.101588 12 H 0.173435 13 H 0.194150 14 H 0.108381 15 S 1.587639 16 O -0.760368 17 O -0.817154 18 H 0.207803 19 H 0.129594 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.077613 2 C -0.090699 3 C 0.210353 4 C -0.146045 5 C 0.067788 6 C -0.069602 10 C -0.399112 11 C 0.339563 15 S 1.587639 16 O -0.760368 17 O -0.817154 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9709 Y= -0.9223 Z= -0.8325 Tot= 4.1608 N-N= 3.411008563973D+02 E-N=-6.104192674959D+02 KE=-3.436849894980D+01 Exact polarizability: 142.013 -3.483 102.856 8.204 -0.303 38.574 Approx polarizability: 106.386 -5.825 95.495 10.284 -0.280 30.852 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 --- -1.0763 -0.6277 -0.0722 0.7518 1.0426 1.1632 Low frequencies --- 46.1097 115.6945 147.1239 Diagonal vibrational polarizability: 36.8336497 35.4101763 54.2275746 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 -- 46.1097 115.6945 147.1239 Red. masses -- 5.4267 4.9233 3.6119 Frc consts -- 0.0068 0.0388 0.0461 IR Inten -- 4.5097 3.4713 5.3374 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.11 -0.06 -0.05 0.21 0.00 0.04 0.03 2 6 -0.03 0.01 -0.05 -0.04 -0.02 0.16 -0.04 -0.02 0.16 3 6 0.00 -0.02 -0.13 -0.02 0.00 -0.06 0.00 -0.06 0.09 4 6 0.02 -0.02 -0.06 -0.02 0.00 -0.14 0.04 -0.05 0.08 5 6 0.01 0.00 0.10 -0.02 -0.01 -0.20 0.09 0.01 -0.10 6 6 -0.02 0.02 0.19 -0.04 -0.03 -0.03 0.07 0.06 -0.17 7 1 -0.05 -0.01 -0.49 -0.02 0.05 -0.36 -0.03 -0.03 -0.27 8 1 -0.06 0.04 0.17 -0.08 -0.07 0.42 -0.03 0.07 0.05 9 1 -0.05 0.01 -0.12 -0.05 -0.03 0.31 -0.10 -0.03 0.28 10 6 -0.01 -0.09 -0.25 -0.01 -0.01 -0.18 0.01 -0.09 -0.09 11 6 0.02 -0.01 -0.14 -0.06 0.03 0.01 0.07 -0.10 0.16 12 1 0.03 0.00 0.16 -0.02 0.00 -0.36 0.15 0.02 -0.19 13 1 -0.02 0.04 0.32 -0.04 -0.04 -0.06 0.11 0.11 -0.36 14 1 0.05 0.05 -0.15 -0.23 0.03 0.08 0.17 -0.32 0.11 15 16 0.09 0.01 0.04 0.04 0.08 -0.01 -0.02 0.02 -0.05 16 8 0.01 -0.05 -0.15 0.13 0.12 0.19 -0.08 -0.01 -0.04 17 8 -0.14 0.12 0.29 0.03 -0.20 0.00 -0.09 0.17 0.02 18 1 -0.06 -0.34 -0.25 0.00 -0.20 -0.19 0.10 -0.26 -0.12 19 1 0.01 -0.02 -0.20 -0.06 0.03 0.00 0.09 -0.04 0.39 4 5 6 A A A Frequencies -- 236.6932 270.8179 296.5278 Red. masses -- 3.8998 4.8834 5.1605 Frc consts -- 0.1287 0.2110 0.2673 IR Inten -- 13.4638 3.1957 19.9495 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.03 -0.12 -0.09 0.06 -0.08 0.01 0.02 -0.05 2 6 0.07 0.00 0.13 -0.12 0.03 0.10 -0.02 -0.04 0.01 3 6 0.04 0.05 0.15 -0.05 -0.03 0.05 0.02 -0.09 0.02 4 6 0.02 0.04 0.14 -0.08 -0.03 0.06 0.11 -0.08 -0.03 5 6 -0.01 -0.01 0.13 -0.08 0.00 0.10 0.11 -0.05 0.05 6 6 0.05 -0.04 -0.11 -0.09 0.06 -0.09 0.08 0.02 0.03 7 1 -0.05 0.04 -0.27 -0.07 0.04 -0.41 -0.04 -0.14 -0.10 8 1 0.13 -0.05 -0.31 -0.08 0.07 -0.20 -0.01 0.07 -0.13 9 1 0.10 0.00 0.24 -0.17 0.02 0.20 -0.07 -0.05 0.03 10 6 0.02 -0.02 -0.08 -0.01 -0.06 -0.10 -0.03 -0.17 0.01 11 6 -0.02 0.13 -0.09 -0.09 0.00 -0.07 -0.03 0.12 -0.13 12 1 -0.07 -0.03 0.23 -0.05 0.00 0.21 0.15 -0.04 0.10 13 1 0.05 -0.06 -0.29 -0.06 0.09 -0.22 0.10 0.07 0.06 14 1 0.05 0.37 -0.12 -0.13 0.21 -0.06 -0.17 0.49 -0.05 15 16 -0.02 0.05 -0.03 0.12 -0.01 0.08 -0.15 -0.06 0.01 16 8 -0.04 0.02 -0.07 -0.04 -0.10 0.04 0.21 0.13 0.16 17 8 -0.11 -0.21 0.07 0.29 0.10 -0.12 -0.07 0.19 -0.08 18 1 0.15 -0.24 -0.12 -0.04 -0.37 -0.13 -0.03 -0.29 0.00 19 1 -0.11 0.06 -0.31 -0.12 -0.06 -0.29 -0.19 0.02 -0.46 7 8 9 A A A Frequencies -- 341.1175 351.3942 431.1285 Red. masses -- 3.8789 4.5253 3.4633 Frc consts -- 0.2659 0.3292 0.3793 IR Inten -- 7.6010 13.1027 39.4175 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.06 0.07 0.01 0.07 0.08 0.01 -0.06 -0.07 2 6 0.16 0.08 -0.07 0.00 -0.02 -0.15 0.00 -0.03 0.08 3 6 0.06 0.18 0.01 0.04 -0.11 0.04 -0.04 0.05 -0.07 4 6 -0.03 0.16 0.05 0.06 -0.11 0.06 0.05 0.07 -0.14 5 6 -0.07 0.05 -0.10 0.14 0.00 -0.15 0.01 -0.01 0.05 6 6 0.00 -0.07 0.01 0.07 0.07 0.07 0.04 -0.07 0.03 7 1 -0.23 0.00 -0.38 0.11 -0.05 -0.15 -0.09 0.06 -0.27 8 1 0.15 -0.15 0.19 -0.04 0.11 0.19 0.02 -0.05 -0.17 9 1 0.29 0.10 -0.20 -0.05 -0.01 -0.42 0.03 -0.04 0.30 10 6 -0.03 -0.08 -0.09 0.03 -0.12 0.05 -0.10 -0.02 0.00 11 6 0.01 0.11 0.07 -0.08 0.06 -0.02 0.13 -0.03 0.01 12 1 -0.16 0.05 -0.26 0.26 0.03 -0.40 -0.08 -0.03 0.21 13 1 -0.04 -0.17 0.02 0.08 0.12 0.16 0.02 -0.07 0.12 14 1 0.01 0.12 0.07 0.01 0.23 -0.06 0.18 -0.41 -0.01 15 16 -0.05 -0.11 0.03 -0.06 0.11 0.11 -0.09 0.03 0.13 16 8 -0.08 -0.11 0.07 -0.19 0.00 -0.09 0.03 0.10 -0.15 17 8 0.02 0.07 -0.05 0.08 -0.11 -0.05 0.08 -0.03 -0.06 18 1 -0.06 -0.42 -0.12 0.03 -0.30 0.03 -0.23 -0.31 0.00 19 1 0.13 0.10 -0.01 -0.23 0.01 -0.12 0.20 0.08 0.41 10 11 12 A A A Frequencies -- 445.6615 468.6268 558.3085 Red. masses -- 3.0384 3.5949 4.0355 Frc consts -- 0.3556 0.4651 0.7411 IR Inten -- 9.9248 0.2464 5.8630 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 -0.13 -0.14 -0.10 0.14 -0.03 -0.09 -0.10 2 6 -0.04 0.03 -0.02 -0.08 -0.01 -0.14 -0.09 -0.15 0.06 3 6 -0.06 0.01 0.26 -0.10 0.02 0.02 -0.15 0.01 -0.09 4 6 -0.02 0.02 0.06 0.05 0.03 0.22 0.08 0.04 0.07 5 6 -0.03 -0.03 -0.15 0.01 -0.08 0.04 0.13 0.05 -0.07 6 6 -0.08 -0.04 0.16 0.01 -0.07 -0.14 0.19 -0.07 0.11 7 1 -0.11 0.07 -0.21 -0.07 0.07 -0.02 -0.07 0.09 0.07 8 1 0.00 -0.02 -0.42 -0.19 -0.10 0.43 -0.11 0.07 -0.28 9 1 0.01 0.04 -0.21 0.03 0.02 -0.43 -0.04 -0.15 0.26 10 6 -0.02 0.00 0.01 -0.09 0.06 -0.01 -0.12 0.15 -0.10 11 6 0.06 -0.04 -0.02 0.13 0.03 -0.01 0.03 0.11 0.06 12 1 -0.01 -0.01 -0.49 -0.05 -0.08 -0.04 0.08 0.04 -0.24 13 1 -0.11 -0.05 0.42 0.08 0.02 -0.45 0.18 -0.02 0.30 14 1 0.08 -0.11 -0.03 0.27 0.15 -0.07 0.05 0.36 0.05 15 16 0.04 0.01 -0.03 0.01 0.00 0.02 0.02 0.01 -0.01 16 8 0.10 0.04 -0.03 0.11 0.07 -0.08 -0.08 -0.13 0.07 17 8 0.00 0.01 0.01 0.03 0.01 -0.01 0.02 0.02 0.00 18 1 0.17 -0.21 -0.05 -0.11 0.06 0.00 -0.20 0.34 -0.05 19 1 0.07 -0.02 0.05 0.03 0.00 -0.08 0.02 0.04 -0.22 13 14 15 A A A Frequencies -- 578.4882 643.4426 692.1960 Red. masses -- 5.4960 7.7073 4.5215 Frc consts -- 1.0836 1.8801 1.2764 IR Inten -- 5.6336 72.2018 23.6721 Atom AN X Y Z X Y Z X Y Z 1 6 -0.22 -0.02 -0.08 -0.05 -0.03 0.03 0.09 0.08 -0.03 2 6 -0.08 0.25 0.06 0.00 0.06 -0.05 0.06 0.02 0.08 3 6 0.14 0.02 -0.13 0.00 0.02 0.10 0.08 -0.01 -0.21 4 6 0.18 0.03 -0.01 0.05 0.04 -0.16 -0.06 -0.06 0.28 5 6 0.05 -0.28 -0.05 0.00 -0.03 0.05 -0.05 -0.04 -0.06 6 6 -0.17 -0.06 0.01 0.00 -0.03 -0.05 -0.14 0.04 0.05 7 1 0.11 -0.16 0.24 0.03 0.09 -0.17 0.25 0.04 0.05 8 1 -0.11 -0.15 -0.10 -0.04 -0.07 0.17 0.16 -0.01 -0.18 9 1 -0.11 0.22 0.33 0.05 0.07 -0.15 -0.03 0.00 0.30 10 6 0.09 -0.11 0.04 -0.02 -0.01 0.08 0.08 0.10 -0.11 11 6 0.09 0.19 0.11 0.13 -0.11 -0.06 0.06 -0.14 -0.04 12 1 0.01 -0.27 0.00 -0.06 -0.05 0.32 0.07 0.00 -0.50 13 1 -0.09 0.15 0.20 0.01 0.01 -0.08 -0.16 -0.02 0.03 14 1 0.15 0.26 0.07 0.00 -0.09 0.00 0.21 0.08 -0.10 15 16 0.02 0.00 -0.02 -0.09 0.25 -0.01 -0.10 0.03 0.07 16 8 -0.09 -0.02 0.01 0.13 -0.44 0.12 0.12 -0.06 -0.03 17 8 -0.01 -0.01 0.01 -0.07 0.02 -0.05 -0.01 0.00 -0.03 18 1 0.04 0.10 0.06 0.12 -0.20 0.01 -0.14 0.22 -0.03 19 1 0.09 0.17 0.03 0.46 -0.12 -0.31 -0.07 -0.20 -0.21 16 17 18 A A A Frequencies -- 742.8468 798.4101 831.0035 Red. masses -- 4.8003 1.2224 5.2348 Frc consts -- 1.5607 0.4591 2.1299 IR Inten -- 26.7461 49.9961 8.1587 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.03 -0.02 -0.01 0.06 -0.22 -0.17 -0.06 2 6 -0.01 0.04 -0.01 0.00 0.01 0.05 -0.05 0.27 -0.01 3 6 0.01 -0.03 0.14 0.01 0.00 -0.02 0.10 0.08 -0.06 4 6 0.07 -0.06 -0.14 0.00 0.01 -0.04 -0.07 -0.02 0.08 5 6 0.08 -0.12 0.03 0.00 0.00 0.05 0.06 0.15 0.03 6 6 -0.01 0.01 -0.01 0.01 -0.01 0.06 0.27 -0.12 0.04 7 1 0.20 0.39 -0.39 0.01 -0.11 0.18 0.07 0.05 -0.12 8 1 -0.02 0.01 -0.08 0.06 0.03 -0.54 -0.23 -0.13 0.05 9 1 0.01 0.06 -0.35 0.06 0.04 -0.40 0.12 0.25 0.28 10 6 0.20 0.37 -0.16 -0.01 -0.05 -0.03 0.11 0.00 0.05 11 6 -0.02 0.00 -0.01 -0.01 0.01 -0.02 -0.14 -0.19 -0.09 12 1 0.14 -0.11 0.14 0.03 0.02 -0.34 -0.02 0.14 -0.22 13 1 0.07 0.15 -0.11 0.08 0.04 -0.55 0.31 0.02 0.02 14 1 -0.13 -0.08 0.04 -0.05 -0.10 0.01 -0.20 -0.20 -0.05 15 16 -0.09 -0.10 0.06 0.00 0.01 0.01 -0.01 -0.01 0.00 16 8 -0.06 -0.01 0.02 -0.01 -0.01 0.01 0.01 0.03 0.01 17 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 18 1 0.25 0.05 -0.16 -0.04 0.15 0.00 0.09 -0.19 0.03 19 1 -0.02 0.02 0.08 0.07 0.05 0.08 -0.21 -0.18 -0.04 19 20 21 A A A Frequencies -- 862.7688 881.2924 902.3494 Red. masses -- 1.7942 2.9493 1.4700 Frc consts -- 0.7869 1.3496 0.7052 IR Inten -- 82.8207 5.0236 11.7131 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.02 -0.09 -0.02 -0.02 0.03 0.02 -0.06 2 6 0.01 -0.01 -0.03 -0.06 -0.14 -0.06 0.03 0.01 -0.09 3 6 0.00 0.03 -0.08 0.01 -0.10 -0.04 -0.02 0.00 0.07 4 6 0.02 -0.03 -0.01 -0.06 0.07 0.00 0.02 0.00 -0.02 5 6 0.02 -0.07 0.03 -0.08 0.16 0.04 0.02 -0.05 0.10 6 6 -0.03 0.02 0.05 -0.02 -0.01 0.03 -0.01 0.00 0.04 7 1 -0.07 0.29 -0.49 0.42 0.06 -0.17 -0.11 -0.07 0.13 8 1 0.05 0.03 -0.15 -0.18 0.09 0.04 -0.01 -0.03 0.41 9 1 -0.01 -0.02 0.19 -0.23 -0.17 0.21 -0.06 -0.03 0.54 10 6 -0.05 0.09 0.17 0.22 -0.02 0.06 -0.04 -0.01 -0.06 11 6 -0.01 -0.02 0.02 0.08 0.15 0.02 -0.03 0.02 -0.04 12 1 0.11 -0.04 -0.25 -0.18 0.15 -0.27 0.11 -0.01 -0.53 13 1 0.03 0.07 -0.35 -0.03 -0.07 -0.20 0.04 0.05 -0.24 14 1 -0.03 0.07 0.03 0.10 0.00 0.01 -0.09 -0.18 0.00 15 16 0.03 -0.01 -0.04 -0.02 -0.02 0.00 0.00 0.00 0.01 16 8 -0.01 0.00 0.01 0.02 -0.02 -0.01 -0.01 -0.01 0.01 17 8 -0.04 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 18 1 -0.21 -0.51 0.11 0.24 -0.27 0.02 0.08 0.19 -0.05 19 1 -0.08 -0.05 -0.07 0.30 0.19 0.10 0.09 0.07 0.13 22 23 24 A A A Frequencies -- 949.1308 971.6022 984.8588 Red. masses -- 1.5611 1.7184 1.7034 Frc consts -- 0.8286 0.9558 0.9735 IR Inten -- 8.7942 6.7434 0.6981 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.05 0.01 -0.01 -0.09 0.02 0.02 -0.14 2 6 0.00 0.02 -0.11 -0.02 0.00 0.08 -0.01 -0.01 0.08 3 6 0.00 0.01 0.05 0.00 0.01 0.00 0.00 -0.01 -0.02 4 6 0.01 -0.01 -0.04 0.01 -0.01 -0.11 -0.01 0.00 0.05 5 6 -0.02 0.04 -0.08 -0.05 0.04 0.09 0.02 0.00 -0.10 6 6 -0.01 0.00 0.09 -0.01 0.01 0.00 -0.01 -0.01 0.15 7 1 -0.08 -0.05 0.08 0.01 -0.01 0.02 0.04 0.01 -0.02 8 1 0.03 0.00 -0.24 -0.05 -0.05 0.43 -0.07 -0.03 0.55 9 1 -0.03 -0.02 0.47 0.07 0.03 -0.35 0.02 0.02 -0.28 10 6 0.01 -0.01 -0.03 0.01 -0.01 0.00 0.00 0.00 0.01 11 6 0.05 -0.06 0.07 0.08 -0.08 0.10 -0.03 0.02 -0.03 12 1 -0.08 0.01 0.37 0.01 0.06 -0.40 -0.04 -0.03 0.40 13 1 0.03 -0.02 -0.46 -0.04 -0.07 -0.03 0.08 0.06 -0.57 14 1 0.13 0.33 0.02 0.13 0.46 0.05 -0.03 -0.14 -0.02 15 16 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 0.02 -0.02 -0.02 0.03 -0.02 0.01 -0.01 0.01 17 8 0.02 0.00 0.01 0.01 0.00 0.01 -0.01 0.00 0.00 18 1 0.17 0.11 -0.05 0.01 0.00 0.00 -0.07 -0.03 0.02 19 1 -0.20 -0.16 -0.24 -0.24 -0.21 -0.33 0.07 0.06 0.10 25 26 27 A A A Frequencies -- 1048.1814 1068.0018 1084.6725 Red. masses -- 1.8450 6.4766 2.4136 Frc consts -- 1.1943 4.3525 1.6731 IR Inten -- 78.9861 151.1319 78.7153 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 0.01 0.03 -0.11 -0.01 0.02 -0.03 0.00 2 6 0.08 0.04 -0.01 -0.11 -0.03 -0.02 -0.03 0.05 -0.01 3 6 -0.05 -0.08 0.06 0.08 0.10 0.02 0.02 0.00 0.06 4 6 -0.04 0.06 -0.01 0.07 -0.11 -0.02 0.02 -0.06 -0.04 5 6 0.06 0.02 0.00 -0.12 0.01 -0.01 -0.04 0.01 0.01 6 6 -0.02 -0.07 -0.01 0.03 0.11 0.01 0.03 0.03 0.01 7 1 0.60 0.03 -0.04 -0.20 -0.03 0.10 0.52 0.04 -0.06 8 1 0.13 -0.15 0.00 -0.19 0.19 0.00 0.00 0.00 0.01 9 1 -0.09 0.02 0.08 0.21 0.00 0.05 0.11 0.05 0.07 10 6 -0.01 -0.02 -0.03 0.04 0.01 -0.03 -0.03 -0.01 -0.03 11 6 0.06 -0.04 -0.02 -0.03 0.06 0.01 -0.16 0.10 0.13 12 1 -0.15 -0.01 0.02 0.24 0.06 0.00 0.08 0.03 -0.01 13 1 0.03 0.05 0.00 -0.11 -0.21 -0.03 -0.03 -0.11 -0.02 14 1 -0.09 0.09 0.04 0.29 -0.03 -0.12 0.21 0.01 -0.04 15 16 0.05 -0.01 0.03 0.15 0.00 0.15 -0.03 0.00 -0.03 16 8 -0.04 0.03 0.02 0.04 -0.04 -0.01 0.13 -0.08 -0.09 17 8 -0.08 0.00 -0.07 -0.33 0.00 -0.29 0.05 0.00 0.05 18 1 -0.65 0.06 0.12 0.10 0.11 -0.03 -0.59 0.06 0.11 19 1 0.10 -0.04 -0.15 -0.36 0.05 0.34 -0.33 0.05 0.23 28 29 30 A A A Frequencies -- 1104.0147 1131.4029 1150.4780 Red. masses -- 2.5052 1.3013 1.4232 Frc consts -- 1.7991 0.9814 1.1099 IR Inten -- 7.1170 20.6045 8.3908 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.11 0.01 0.01 0.03 0.00 0.08 0.06 0.01 2 6 0.08 0.03 0.03 0.01 0.01 0.00 -0.06 0.04 -0.01 3 6 -0.02 -0.11 -0.05 -0.01 -0.01 0.00 0.02 0.03 0.01 4 6 -0.07 0.07 -0.02 0.01 0.02 -0.02 0.03 0.01 0.01 5 6 0.09 0.00 0.02 0.01 0.00 0.00 -0.05 -0.08 -0.01 6 6 0.02 -0.12 -0.01 0.01 -0.02 0.00 0.09 -0.03 0.01 7 1 -0.33 0.01 -0.03 0.00 0.01 -0.01 0.03 -0.01 0.03 8 1 0.15 -0.12 0.00 0.03 -0.01 0.00 -0.27 0.51 0.00 9 1 -0.43 -0.02 -0.11 -0.13 0.00 -0.02 -0.40 0.00 -0.04 10 6 -0.04 0.03 0.02 0.00 0.00 0.01 0.01 0.00 -0.01 11 6 -0.12 0.04 0.12 0.03 -0.01 -0.09 0.01 -0.02 0.00 12 1 -0.39 -0.06 -0.07 -0.18 -0.02 -0.03 -0.46 -0.13 -0.06 13 1 0.12 0.14 0.02 -0.01 -0.05 -0.01 -0.08 -0.41 -0.03 14 1 0.09 0.10 0.01 0.68 -0.01 -0.34 -0.15 -0.03 0.07 15 16 0.02 0.00 0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 16 8 0.10 -0.04 -0.09 -0.04 -0.01 0.09 -0.01 0.01 0.00 17 8 -0.05 0.00 -0.05 0.02 0.00 0.02 0.00 0.00 0.00 18 1 0.50 0.01 -0.11 -0.04 -0.03 0.01 -0.12 -0.02 0.03 19 1 -0.21 -0.02 0.04 -0.48 0.01 0.34 0.07 -0.02 -0.08 31 32 33 A A A Frequencies -- 1156.8484 1199.9519 1236.7672 Red. masses -- 1.4209 1.1320 1.2292 Frc consts -- 1.1204 0.9603 1.1077 IR Inten -- 9.1010 54.9112 25.8540 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 -0.01 -0.01 0.00 -0.03 0.05 0.00 2 6 0.03 -0.09 0.00 0.01 -0.01 -0.01 0.04 0.01 0.01 3 6 -0.02 0.07 0.01 0.02 0.00 0.02 -0.06 -0.02 -0.02 4 6 0.00 0.09 0.00 -0.01 -0.01 0.00 -0.01 0.04 0.00 5 6 0.01 -0.07 0.00 0.00 0.01 0.00 0.07 0.00 0.01 6 6 -0.01 0.02 0.00 0.00 0.00 0.00 -0.03 -0.04 -0.01 7 1 0.14 -0.05 0.10 -0.34 -0.19 0.56 0.26 -0.07 0.26 8 1 -0.29 0.37 -0.01 0.04 -0.08 0.00 -0.20 0.28 -0.01 9 1 0.40 -0.04 0.05 -0.20 -0.03 0.00 0.37 0.05 0.04 10 6 0.05 -0.03 0.00 0.06 0.06 -0.04 -0.03 0.02 -0.01 11 6 -0.04 -0.05 0.01 0.00 0.01 0.01 -0.03 -0.01 0.01 12 1 -0.32 -0.10 -0.05 0.05 0.01 0.01 0.30 0.02 0.04 13 1 0.23 0.59 0.07 0.03 0.08 0.01 -0.22 -0.50 -0.06 14 1 0.03 0.00 -0.02 0.00 -0.02 0.01 0.06 0.00 -0.03 15 16 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 16 8 0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 -0.08 0.01 -0.37 -0.57 0.02 0.26 -0.33 -0.09 19 1 -0.15 -0.07 -0.03 -0.01 -0.01 -0.03 -0.03 -0.01 -0.02 34 35 36 A A A Frequencies -- 1245.9259 1265.1644 1268.5977 Red. masses -- 1.2916 1.2156 1.1293 Frc consts -- 1.1813 1.1464 1.0708 IR Inten -- 29.8671 18.2456 26.2042 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.00 0.04 -0.02 0.00 0.02 -0.01 0.00 2 6 -0.08 -0.01 -0.01 -0.02 0.02 0.00 -0.01 0.02 0.00 3 6 -0.06 0.05 -0.02 0.01 0.02 0.00 0.01 -0.01 0.00 4 6 0.08 0.02 0.02 -0.03 -0.02 -0.02 -0.01 -0.02 -0.01 5 6 -0.01 -0.01 0.00 -0.04 -0.03 0.00 -0.03 -0.01 0.00 6 6 0.01 0.05 0.00 0.04 0.00 0.01 0.02 0.00 0.00 7 1 0.45 -0.04 0.21 0.28 -0.01 0.09 0.14 -0.01 0.10 8 1 0.34 -0.42 0.01 0.05 -0.03 0.00 0.02 -0.01 0.00 9 1 -0.07 -0.01 -0.01 -0.17 0.00 -0.03 0.01 0.02 0.00 10 6 -0.02 0.00 0.00 -0.05 0.01 -0.01 -0.04 0.02 -0.01 11 6 0.01 -0.01 -0.02 -0.05 0.01 0.04 -0.04 -0.06 -0.03 12 1 -0.29 -0.04 -0.04 0.13 -0.01 0.00 -0.04 -0.02 0.00 13 1 0.00 0.00 0.00 0.12 0.20 0.02 0.07 0.12 0.02 14 1 -0.27 -0.11 0.10 0.50 -0.27 -0.21 0.06 0.67 -0.03 15 16 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 16 8 0.00 -0.01 0.00 -0.02 0.03 0.02 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 0.31 -0.26 -0.09 0.18 -0.11 -0.06 0.10 -0.13 -0.04 19 1 -0.27 -0.05 0.05 0.40 -0.03 -0.47 0.45 0.17 0.48 37 38 39 A A A Frequencies -- 1272.8730 1294.1339 1354.1130 Red. masses -- 1.8486 1.5701 4.1433 Frc consts -- 1.7647 1.5493 4.4762 IR Inten -- 24.4516 39.6061 5.3406 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 -0.02 0.03 0.00 -0.12 -0.15 -0.02 2 6 0.00 0.06 0.00 -0.05 -0.03 -0.01 0.14 -0.09 0.01 3 6 0.04 -0.12 0.00 -0.05 0.00 0.00 0.25 -0.04 0.04 4 6 -0.05 -0.16 -0.01 0.09 0.03 0.00 0.20 0.03 0.02 5 6 -0.02 0.04 0.00 0.06 0.01 0.01 0.08 0.15 0.02 6 6 0.02 0.01 0.00 -0.01 0.05 0.00 -0.16 0.09 -0.01 7 1 -0.07 0.00 0.10 -0.30 -0.01 -0.08 0.16 0.05 0.03 8 1 -0.01 0.04 0.00 0.21 -0.28 0.01 -0.34 0.17 -0.03 9 1 0.65 0.12 0.09 0.34 0.01 0.04 -0.44 -0.15 -0.07 10 6 -0.09 0.06 -0.01 0.10 -0.02 0.01 -0.20 0.07 -0.02 11 6 0.09 0.09 0.00 -0.12 -0.05 0.02 -0.09 -0.06 -0.02 12 1 -0.63 -0.05 -0.08 -0.39 -0.04 -0.05 -0.47 0.08 -0.05 13 1 0.05 0.08 0.01 -0.17 -0.33 -0.04 -0.23 -0.09 -0.03 14 1 -0.01 -0.14 0.02 0.27 0.01 -0.13 -0.01 -0.09 -0.03 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 16 8 -0.01 0.00 0.01 0.00 0.02 0.00 -0.02 0.01 0.01 17 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 18 1 0.05 -0.14 -0.04 -0.19 0.09 0.07 0.05 -0.03 -0.05 19 1 0.04 0.03 -0.08 0.40 0.02 -0.16 0.07 -0.03 -0.07 40 41 42 A A A Frequencies -- 1490.1800 1532.3170 1638.7743 Red. masses -- 4.9344 5.0438 10.4080 Frc consts -- 6.4560 6.9776 16.4685 IR Inten -- 14.7289 38.8909 4.0129 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 -0.13 0.02 0.01 0.19 0.01 -0.06 0.33 0.01 2 6 -0.04 0.18 0.01 -0.21 -0.07 -0.03 -0.13 -0.19 -0.03 3 6 -0.23 -0.11 -0.04 0.25 -0.20 0.03 0.13 0.47 0.05 4 6 0.26 -0.04 0.03 0.16 0.23 0.03 0.04 -0.38 -0.02 5 6 -0.03 0.18 0.01 -0.21 0.02 -0.02 0.15 0.21 0.03 6 6 -0.19 -0.17 -0.03 0.06 -0.18 -0.01 -0.16 -0.45 -0.05 7 1 -0.12 -0.01 0.00 -0.13 0.03 -0.03 0.23 0.01 0.04 8 1 -0.23 0.47 0.00 0.20 -0.13 0.02 0.11 -0.02 0.01 9 1 -0.04 0.15 0.00 0.49 0.01 0.06 0.02 -0.08 0.00 10 6 0.08 0.00 0.01 -0.09 0.06 -0.01 -0.01 -0.03 -0.01 11 6 -0.07 -0.02 -0.01 -0.04 -0.06 -0.02 0.00 0.03 0.00 12 1 0.04 0.16 0.01 0.46 0.10 0.06 -0.10 0.09 0.00 13 1 0.13 0.52 0.05 0.16 0.15 0.03 0.06 0.12 0.02 14 1 -0.02 -0.08 0.00 -0.08 -0.06 0.03 0.04 0.00 -0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.04 0.00 -0.08 0.01 0.02 0.03 0.04 -0.01 19 1 0.07 0.01 -0.04 -0.15 -0.05 -0.03 0.17 0.03 0.02 43 44 45 A A A Frequencies -- 1649.9123 2652.9711 2655.3276 Red. masses -- 10.9562 1.0843 1.0856 Frc consts -- 17.5725 4.4962 4.5099 IR Inten -- 16.7965 66.9594 88.4975 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 -0.23 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.47 0.03 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.25 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.37 0.20 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.47 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.22 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 -0.02 -0.04 0.51 0.15 -0.02 0.23 0.07 8 1 -0.01 0.13 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.14 0.06 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 -0.03 0.01 -0.01 -0.01 -0.04 -0.07 0.00 -0.02 -0.03 11 6 0.03 0.00 0.01 0.01 -0.02 0.03 -0.03 0.04 -0.06 12 1 -0.13 -0.04 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 13 1 -0.08 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.02 0.07 -0.02 -0.13 -0.01 -0.31 0.28 0.01 0.68 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.04 0.02 0.03 0.16 -0.08 0.71 0.07 -0.03 0.32 19 1 -0.12 -0.02 0.01 -0.04 0.23 -0.04 0.09 -0.52 0.10 46 47 48 A A A Frequencies -- 2719.9791 2734.2830 2747.4207 Red. masses -- 1.0459 1.0503 1.0696 Frc consts -- 4.5588 4.6264 4.7569 IR Inten -- 60.5094 89.7774 13.9956 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 0.03 0.03 0.01 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.03 0.00 3 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 4 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 0.00 7 1 0.00 0.06 0.02 -0.04 0.74 0.27 0.00 0.05 0.02 8 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.45 -0.33 -0.08 9 1 0.00 0.00 0.00 0.01 -0.12 -0.01 -0.04 0.34 0.02 10 6 0.00 0.00 0.00 0.01 -0.06 0.02 0.00 0.00 0.00 11 6 -0.01 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 -0.06 0.00 0.00 0.01 0.00 -0.07 0.52 0.02 13 1 0.00 0.00 0.00 -0.02 0.01 0.00 0.48 -0.21 0.04 14 1 0.22 -0.03 0.54 -0.02 0.00 -0.04 0.01 0.00 0.02 15 16 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 -0.04 -0.12 0.03 -0.57 -0.01 0.00 -0.03 19 1 -0.15 0.76 -0.19 0.01 -0.05 0.01 -0.01 0.03 -0.01 49 50 51 A A A Frequencies -- 2752.0918 2757.7803 2766.7498 Red. masses -- 1.0703 1.0717 1.0791 Frc consts -- 4.7761 4.8023 4.8670 IR Inten -- 64.7346 213.2442 135.8800 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 -0.01 -0.01 -0.01 0.00 -0.03 -0.03 -0.01 2 6 -0.01 0.02 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.05 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 6 6 -0.01 0.00 0.00 0.04 -0.02 0.00 -0.04 0.02 0.00 7 1 0.00 -0.04 -0.01 0.00 0.06 0.02 0.00 0.06 0.02 8 1 0.48 0.36 0.09 0.15 0.11 0.03 0.41 0.31 0.07 9 1 0.04 -0.32 -0.02 -0.08 0.71 0.04 -0.06 0.48 0.03 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.09 0.69 0.03 -0.04 0.31 0.01 0.04 -0.35 -0.01 13 1 0.15 -0.07 0.01 -0.53 0.23 -0.05 0.54 -0.24 0.05 14 1 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 15 16 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.00 0.02 -0.01 0.00 -0.03 -0.01 0.00 -0.04 19 1 0.00 0.03 -0.01 0.00 0.01 0.00 0.01 -0.03 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 744.075352620.976863181.19664 X 0.99998 0.00026 0.00617 Y -0.00032 0.99996 0.00942 Z -0.00617 -0.00942 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11640 0.03305 0.02723 Rotational constants (GHZ): 2.42548 0.68858 0.56732 Zero-point vibrational energy 356047.6 (Joules/Mol) 85.09741 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 66.34 166.46 211.68 340.55 389.65 (Kelvin) 426.64 490.79 505.58 620.30 641.21 674.25 803.28 832.31 925.77 995.91 1068.79 1148.73 1195.63 1241.33 1267.98 1298.28 1365.59 1397.92 1416.99 1508.10 1536.61 1560.60 1588.43 1627.83 1655.28 1664.44 1726.46 1779.43 1792.61 1820.29 1825.23 1831.38 1861.97 1948.26 2144.03 2204.66 2357.83 2373.85 3817.03 3820.42 3913.44 3934.02 3952.92 3959.64 3967.83 3980.73 Zero-point correction= 0.135611 (Hartree/Particle) Thermal correction to Energy= 0.145000 Thermal correction to Enthalpy= 0.145944 Thermal correction to Gibbs Free Energy= 0.100422 Sum of electronic and zero-point Energies= 0.056644 Sum of electronic and thermal Energies= 0.066032 Sum of electronic and thermal Enthalpies= 0.066977 Sum of electronic and thermal Free Energies= 0.021454 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.989 36.541 95.810 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.207 Vibrational 89.212 30.580 24.338 Vibration 1 0.595 1.979 4.978 Vibration 2 0.608 1.936 3.171 Vibration 3 0.617 1.906 2.709 Vibration 4 0.656 1.785 1.828 Vibration 5 0.675 1.727 1.591 Vibration 6 0.690 1.680 1.436 Vibration 7 0.721 1.593 1.207 Vibration 8 0.728 1.572 1.160 Vibration 9 0.792 1.402 0.855 Vibration 10 0.805 1.370 0.809 Vibration 11 0.826 1.320 0.741 Vibration 12 0.914 1.122 0.527 Vibration 13 0.935 1.078 0.488 Q Log10(Q) Ln(Q) Total Bot 0.644535D-46 -46.190753 -106.358140 Total V=0 0.153465D+17 16.186010 37.269665 Vib (Bot) 0.844405D-60 -60.073449 -138.324229 Vib (Bot) 1 0.448492D+01 0.651754 1.500720 Vib (Bot) 2 0.176809D+01 0.247503 0.569898 Vib (Bot) 3 0.137935D+01 0.139675 0.321615 Vib (Bot) 4 0.829659D+00 -0.081101 -0.186741 Vib (Bot) 5 0.713324D+00 -0.146713 -0.337820 Vib (Bot) 6 0.642593D+00 -0.192064 -0.442243 Vib (Bot) 7 0.543958D+00 -0.264434 -0.608882 Vib (Bot) 8 0.524574D+00 -0.280193 -0.645168 Vib (Bot) 9 0.403790D+00 -0.393845 -0.906861 Vib (Bot) 10 0.386144D+00 -0.413250 -0.951544 Vib (Bot) 11 0.360349D+00 -0.443277 -1.020682 Vib (Bot) 12 0.278839D+00 -0.554646 -1.277119 Vib (Bot) 13 0.263813D+00 -0.578704 -1.332514 Vib (V=0) 0.201055D+03 2.303314 5.303577 Vib (V=0) 1 0.501270D+01 0.700072 1.611975 Vib (V=0) 2 0.233742D+01 0.368738 0.849050 Vib (V=0) 3 0.196718D+01 0.293844 0.676601 Vib (V=0) 4 0.146868D+01 0.166926 0.384361 Vib (V=0) 5 0.137111D+01 0.137072 0.315620 Vib (V=0) 6 0.131420D+01 0.118662 0.273230 Vib (V=0) 7 0.123884D+01 0.093017 0.214179 Vib (V=0) 8 0.122469D+01 0.088027 0.202689 Vib (V=0) 9 0.114269D+01 0.057927 0.133382 Vib (V=0) 10 0.113175D+01 0.053750 0.123765 Vib (V=0) 11 0.111632D+01 0.047789 0.110038 Vib (V=0) 12 0.107250D+01 0.030396 0.069988 Vib (V=0) 13 0.106533D+01 0.027484 0.063284 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.891624D+06 5.950182 13.700800 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000033 -0.000000120 -0.000000029 2 6 -0.000000030 -0.000000036 0.000000150 3 6 -0.000000459 -0.000000301 0.000000057 4 6 0.000000257 0.000000311 -0.000000446 5 6 -0.000000204 0.000000062 0.000000000 6 6 0.000000050 0.000000156 0.000000023 7 1 0.000000131 0.000000007 0.000000016 8 1 -0.000000015 -0.000000005 -0.000000003 9 1 -0.000000012 -0.000000023 0.000000024 10 6 0.000000434 0.000000671 -0.000000569 11 6 0.000000761 0.000000197 0.000000051 12 1 -0.000000035 0.000000020 -0.000000021 13 1 -0.000000016 0.000000015 -0.000000017 14 1 -0.000000198 0.000000078 -0.000000156 15 16 0.000000323 0.000001104 0.000000287 16 8 -0.000000935 -0.000001802 0.000000611 17 8 -0.000000310 -0.000000306 -0.000000139 18 1 0.000000251 -0.000000200 0.000000094 19 1 0.000000040 0.000000173 0.000000066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001802 RMS 0.000000391 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000990 RMS 0.000000223 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00110 0.00604 0.00682 0.01161 0.01233 Eigenvalues --- 0.01781 0.01823 0.02267 0.02699 0.02777 Eigenvalues --- 0.02997 0.03304 0.03746 0.04167 0.04468 Eigenvalues --- 0.06089 0.07070 0.08311 0.08369 0.08940 Eigenvalues --- 0.09099 0.10927 0.11037 0.11093 0.11839 Eigenvalues --- 0.14165 0.14527 0.15188 0.15632 0.16197 Eigenvalues --- 0.16384 0.19371 0.21233 0.24580 0.25087 Eigenvalues --- 0.25230 0.25794 0.26356 0.26460 0.27383 Eigenvalues --- 0.27934 0.28123 0.33877 0.38441 0.40295 Eigenvalues --- 0.48161 0.49196 0.52694 0.53117 0.53611 Eigenvalues --- 0.68712 Angle between quadratic step and forces= 78.22 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00002986 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63724 0.00000 0.00000 0.00000 0.00000 2.63724 R2 2.64469 0.00000 0.00000 0.00000 0.00000 2.64469 R3 2.05841 0.00000 0.00000 0.00000 0.00000 2.05841 R4 2.65590 0.00000 0.00000 0.00000 0.00000 2.65590 R5 2.05672 0.00000 0.00000 0.00000 0.00000 2.05672 R6 2.66178 0.00000 0.00000 0.00000 0.00000 2.66178 R7 2.80359 0.00000 0.00000 0.00000 0.00000 2.80359 R8 2.64719 0.00000 0.00000 0.00000 0.00000 2.64719 R9 2.83888 0.00000 0.00000 0.00000 0.00000 2.83888 R10 2.63825 0.00000 0.00000 0.00000 0.00000 2.63825 R11 2.05886 0.00000 0.00000 0.00000 0.00000 2.05886 R12 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R13 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 R14 3.47985 0.00000 0.00000 0.00000 0.00000 3.47985 R15 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 R16 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 R17 2.70755 0.00000 0.00000 0.00000 0.00000 2.70755 R18 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 R19 3.17315 0.00000 0.00000 -0.00001 -0.00001 3.17314 R20 2.76838 0.00000 0.00000 0.00000 0.00000 2.76838 A1 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A2 2.09224 0.00000 0.00000 0.00000 0.00000 2.09224 A3 2.09280 0.00000 0.00000 0.00000 0.00000 2.09280 A4 2.09960 0.00000 0.00000 0.00000 0.00000 2.09960 A5 2.08987 0.00000 0.00000 0.00000 0.00000 2.08987 A6 2.09368 0.00000 0.00000 0.00000 0.00000 2.09368 A7 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A8 2.09661 0.00000 0.00000 -0.00001 -0.00001 2.09660 A9 2.10390 0.00000 0.00000 0.00001 0.00001 2.10391 A10 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A11 2.08057 0.00000 0.00000 0.00000 0.00000 2.08057 A12 2.10684 0.00000 0.00000 0.00000 0.00000 2.10684 A13 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A14 2.09334 0.00000 0.00000 0.00000 0.00000 2.09334 A15 2.09141 0.00000 0.00000 0.00000 0.00000 2.09141 A16 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A17 2.09528 0.00000 0.00000 0.00000 0.00000 2.09528 A18 2.09523 0.00000 0.00000 0.00000 0.00000 2.09523 A19 1.96185 0.00000 0.00000 0.00000 0.00000 1.96184 A20 1.98116 0.00000 0.00000 0.00001 0.00001 1.98117 A21 1.91816 0.00000 0.00000 0.00000 0.00000 1.91816 A22 1.87180 0.00000 0.00000 0.00000 0.00000 1.87180 A23 1.82830 0.00000 0.00000 0.00000 0.00000 1.82830 A24 1.89511 0.00000 0.00000 0.00000 0.00000 1.89511 A25 1.96476 0.00000 0.00000 0.00000 0.00000 1.96476 A26 1.90106 0.00000 0.00000 0.00000 0.00000 1.90105 A27 1.97787 0.00000 0.00000 0.00000 0.00000 1.97787 A28 1.91530 0.00000 0.00000 0.00000 0.00000 1.91530 A29 1.90224 0.00000 0.00000 0.00000 0.00000 1.90223 A30 1.79466 0.00000 0.00000 0.00000 0.00000 1.79466 A31 1.77646 0.00000 0.00000 0.00000 0.00000 1.77646 A32 1.80188 0.00000 0.00000 0.00000 0.00000 1.80188 A33 1.91204 0.00000 0.00000 0.00001 0.00001 1.91205 A34 2.08413 0.00000 0.00000 0.00000 0.00000 2.08414 D1 0.00436 0.00000 0.00000 0.00000 0.00000 0.00436 D2 3.13724 0.00000 0.00000 0.00000 0.00000 3.13724 D3 -3.13574 0.00000 0.00000 0.00000 0.00000 -3.13574 D4 -0.00286 0.00000 0.00000 0.00000 0.00000 -0.00286 D5 0.01088 0.00000 0.00000 0.00000 0.00000 0.01087 D6 -3.13665 0.00000 0.00000 0.00000 0.00000 -3.13665 D7 -3.13221 0.00000 0.00000 0.00000 0.00000 -3.13221 D8 0.00345 0.00000 0.00000 0.00000 0.00000 0.00345 D9 -0.01700 0.00000 0.00000 0.00000 0.00000 -0.01700 D10 3.09356 0.00000 0.00000 0.00000 0.00000 3.09356 D11 3.13332 0.00000 0.00000 0.00000 0.00000 3.13333 D12 -0.03930 0.00000 0.00000 0.00000 0.00000 -0.03930 D13 0.01456 0.00000 0.00000 0.00000 0.00000 0.01456 D14 -3.08804 0.00000 0.00000 -0.00001 -0.00001 -3.08805 D15 -3.09587 0.00000 0.00000 0.00000 0.00000 -3.09587 D16 0.08471 0.00000 0.00000 -0.00001 -0.00001 0.08471 D17 0.33664 0.00000 0.00000 0.00005 0.00005 0.33669 D18 2.46497 0.00000 0.00000 0.00005 0.00005 2.46502 D19 -1.69223 0.00000 0.00000 0.00005 0.00005 -1.69218 D20 -2.83637 0.00000 0.00000 0.00005 0.00005 -2.83632 D21 -0.70804 0.00000 0.00000 0.00005 0.00005 -0.70799 D22 1.41794 0.00000 0.00000 0.00005 0.00005 1.41800 D23 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D24 -3.13886 0.00000 0.00000 0.00000 0.00000 -3.13886 D25 3.10252 0.00000 0.00000 0.00001 0.00001 3.10252 D26 -0.03686 0.00000 0.00000 0.00001 0.00001 -0.03685 D27 -1.28840 0.00000 0.00000 -0.00002 -0.00002 -1.28842 D28 0.83999 0.00000 0.00000 -0.00002 -0.00002 0.83997 D29 2.82598 0.00000 0.00000 -0.00002 -0.00002 2.82597 D30 1.89245 0.00000 0.00000 -0.00002 -0.00002 1.89243 D31 -2.26235 0.00000 0.00000 -0.00002 -0.00002 -2.26237 D32 -0.27635 0.00000 0.00000 -0.00002 -0.00002 -0.27637 D33 -0.01329 0.00000 0.00000 0.00000 0.00000 -0.01328 D34 3.13424 0.00000 0.00000 0.00000 0.00000 3.13424 D35 3.12609 0.00000 0.00000 0.00000 0.00000 3.12609 D36 -0.00957 0.00000 0.00000 0.00000 0.00000 -0.00957 D37 0.41594 0.00000 0.00000 -0.00007 -0.00007 0.41587 D38 2.39856 0.00000 0.00000 -0.00006 -0.00006 2.39850 D39 2.59361 0.00000 0.00000 -0.00007 -0.00007 2.59354 D40 -1.70695 0.00000 0.00000 -0.00006 -0.00006 -1.70701 D41 -1.72283 0.00000 0.00000 -0.00007 -0.00007 -1.72290 D42 0.25980 0.00000 0.00000 -0.00007 -0.00007 0.25973 D43 -1.10367 0.00000 0.00000 -0.00003 -0.00003 -1.10369 D44 1.05443 0.00000 0.00000 -0.00003 -0.00003 1.05441 D45 3.07666 0.00000 0.00000 -0.00003 -0.00003 3.07664 D46 0.46561 0.00000 0.00000 0.00006 0.00006 0.46567 D47 -1.43342 0.00000 0.00000 0.00006 0.00006 -1.43336 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000167 0.001800 YES RMS Displacement 0.000030 0.001200 YES Predicted change in Energy=-5.331836D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3995 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4054 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4086 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4836 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4008 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5023 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3961 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1059 -DE/DX = 0.0 ! ! R14 R(10,15) 1.8415 -DE/DX = 0.0 ! ! R15 R(10,18) 1.1129 -DE/DX = 0.0 ! ! R16 R(11,14) 1.107 -DE/DX = 0.0 ! ! R17 R(11,16) 1.4328 -DE/DX = 0.0 ! ! R18 R(11,19) 1.1088 -DE/DX = 0.0 ! ! R19 R(15,16) 1.6792 -DE/DX = 0.0 ! ! R20 R(15,17) 1.465 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.215 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.8764 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.9085 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2983 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.7408 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.959 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3045 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.1267 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.5446 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0405 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.2079 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.7133 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2313 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.9397 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.8289 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9002 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.051 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.0479 -DE/DX = 0.0 ! ! A19 A(3,10,7) 112.4057 -DE/DX = 0.0 ! ! A20 A(3,10,15) 113.512 -DE/DX = 0.0 ! ! A21 A(3,10,18) 109.9026 -DE/DX = 0.0 ! ! A22 A(7,10,15) 107.2464 -DE/DX = 0.0 ! ! A23 A(7,10,18) 104.7537 -DE/DX = 0.0 ! ! A24 A(15,10,18) 108.5821 -DE/DX = 0.0 ! ! A25 A(4,11,14) 112.5725 -DE/DX = 0.0 ! ! A26 A(4,11,16) 108.9226 -DE/DX = 0.0 ! ! A27 A(4,11,19) 113.3237 -DE/DX = 0.0 ! ! A28 A(14,11,16) 109.7384 -DE/DX = 0.0 ! ! A29 A(14,11,19) 108.9901 -DE/DX = 0.0 ! ! A30 A(16,11,19) 102.8263 -DE/DX = 0.0 ! ! A31 A(10,15,16) 101.7837 -DE/DX = 0.0 ! ! A32 A(10,15,17) 103.2403 -DE/DX = 0.0 ! ! A33 A(16,15,17) 109.5517 -DE/DX = 0.0 ! ! A34 A(11,16,15) 119.412 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.2498 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.7505 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.6646 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.1639 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.6231 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.7167 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.4624 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.1978 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.9742 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 177.248 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.5262 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -2.2516 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8344 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -176.9317 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -177.3802 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 4.8537 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 19.2882 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) 141.2326 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) -96.9577 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -162.5119 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) -40.5676 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) 81.2422 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.0291 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.8437 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 177.7611 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -2.1117 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -73.8202 -DE/DX = 0.0 ! ! D28 D(3,4,11,16) 48.1277 -DE/DX = 0.0 ! ! D29 D(3,4,11,19) 161.9169 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 108.4292 -DE/DX = 0.0 ! ! D31 D(5,4,11,16) -129.6229 -DE/DX = 0.0 ! ! D32 D(5,4,11,19) -15.8338 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.7612 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 179.5785 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.1116 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.5486 -DE/DX = 0.0 ! ! D37 D(3,10,15,16) 23.8318 -DE/DX = 0.0 ! ! D38 D(3,10,15,17) 137.4276 -DE/DX = 0.0 ! ! D39 D(7,10,15,16) 148.603 -DE/DX = 0.0 ! ! D40 D(7,10,15,17) -97.8011 -DE/DX = 0.0 ! ! D41 D(18,10,15,16) -98.7107 -DE/DX = 0.0 ! ! D42 D(18,10,15,17) 14.8852 -DE/DX = 0.0 ! ! D43 D(4,11,16,15) -63.2355 -DE/DX = 0.0 ! ! D44 D(14,11,16,15) 60.4145 -DE/DX = 0.0 ! ! D45 D(19,11,16,15) 176.2798 -DE/DX = 0.0 ! ! D46 D(10,15,16,11) 26.6773 -DE/DX = 0.0 ! ! D47 D(17,15,16,11) -82.1289 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-294|Freq|RPM6|ZDO|C8H8O2S1|CP2215|20-Mar-20 18|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-1.3464981346,-0.1916039939,0.0208868173|C,- 0.0552633857,-0.6933689655,0.1898799192|C,1.0270977998,0.1832105277,0. 3779351828|C,0.7976034743,1.5729329943,0.3733046619|C,-0.501084818,2.0 686682552,0.2001546276|C,-1.5725077972,1.1894893963,0.032234487|H,2.48 8263236,-1.4083049675,0.2949893457|H,-2.1811398495,-0.8774075152,-0.11 88907615|H,0.111115347,-1.7689273411,0.1838222017|C,2.3884670755,-0.35 53676335,0.618056134|C,1.9650618408,2.5091734981,0.5048895037|H,-0.676 3658231,3.1439592057,0.194292281|H,-2.581313707,1.5777750267,-0.095204 1905|H,2.3727182099,2.5380918596,1.5337363811|S,3.7165666766,0.6024180 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Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 20 10:42:20 2018.