Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7296. 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 13-Dec-2017 ****************************************** %chk=H:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.08978 0.78947 0. C -0.94743 0.32994 0.56648 C 0.05923 1.24092 1.10365 C -0.20038 2.66811 0.99596 C -1.42938 3.10021 0.34792 C -2.33982 2.20894 -0.11604 H 1.89467 1.30121 2.25072 H -2.849 0.10788 -0.38378 H -0.74955 -0.73699 0.65828 C 1.26328 0.75977 1.55695 C 0.7678 3.58624 1.3422 H -1.595 4.1746 0.26112 H -3.26849 2.528 -0.58313 H 0.68467 4.63331 1.07164 H 1.55361 3.38505 2.0627 H 1.49923 -0.29517 1.5409 O 2.10609 3.07301 -0.03827 S 2.65051 1.72255 -0.14853 O 3.91741 1.23317 0.28976 Add virtual bond connecting atoms O17 and C11 Dist= 3.76D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3554 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.446 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4601 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.089 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4546 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3736 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.455 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3785 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3559 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0905 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0874 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0831 calculate D2E/DX2 analytically ! ! R14 R(10,16) 1.0811 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0847 calculate D2E/DX2 analytically ! ! R16 R(11,15) 1.0849 calculate D2E/DX2 analytically ! ! R17 R(11,17) 1.99 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4602 calculate D2E/DX2 analytically ! ! R19 R(18,19) 1.4271 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8045 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.4775 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.718 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.5553 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3693 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0649 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5089 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.479 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.639 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.3657 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.6332 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4856 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.624 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.1485 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.2233 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1123 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 118.0467 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8409 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 123.1804 calculate D2E/DX2 analytically ! ! A20 A(3,10,16) 121.885 calculate D2E/DX2 analytically ! ! A21 A(7,10,16) 111.7197 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 121.7679 calculate D2E/DX2 analytically ! ! A23 A(4,11,15) 123.5043 calculate D2E/DX2 analytically ! ! A24 A(4,11,17) 97.2573 calculate D2E/DX2 analytically ! ! A25 A(14,11,15) 113.5892 calculate D2E/DX2 analytically ! ! A26 A(14,11,17) 97.3236 calculate D2E/DX2 analytically ! ! A27 A(15,11,17) 85.7433 calculate D2E/DX2 analytically ! ! A28 A(11,17,18) 122.7938 calculate D2E/DX2 analytically ! ! A29 A(17,18,19) 128.6763 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.2384 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.9795 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -178.8359 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.0539 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.2142 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.6659 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.8574 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.2625 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.6781 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -173.7808 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.5103 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 7.3871 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.83 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -172.6348 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 172.1876 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.3828 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -158.6678 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,16) -0.6182 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) 28.5192 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,16) -173.4312 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 1.8633 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -178.871 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 173.6807 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) -7.0537 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) 166.4048 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,15) -26.5814 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,17) 63.1074 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) -5.2259 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,15) 161.7879 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,17) -108.5233 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.3603 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 178.7642 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.4038 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.4717 calculate D2E/DX2 analytically ! ! D35 D(4,11,17,18) -58.0321 calculate D2E/DX2 analytically ! ! D36 D(14,11,17,18) 178.5005 calculate D2E/DX2 analytically ! ! D37 D(15,11,17,18) 65.2334 calculate D2E/DX2 analytically ! ! D38 D(11,17,18,19) -101.776 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 96 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.089783 0.789474 0.000000 2 6 0 -0.947425 0.329937 0.566479 3 6 0 0.059228 1.240919 1.103645 4 6 0 -0.200383 2.668109 0.995958 5 6 0 -1.429384 3.100210 0.347922 6 6 0 -2.339822 2.208945 -0.116036 7 1 0 1.894674 1.301209 2.250724 8 1 0 -2.848995 0.107879 -0.383783 9 1 0 -0.749551 -0.736988 0.658276 10 6 0 1.263279 0.759770 1.556950 11 6 0 0.767805 3.586237 1.342196 12 1 0 -1.595000 4.174599 0.261120 13 1 0 -3.268486 2.528005 -0.583128 14 1 0 0.684671 4.633310 1.071642 15 1 0 1.553608 3.385050 2.062697 16 1 0 1.499231 -0.295165 1.540901 17 8 0 2.106090 3.073015 -0.038274 18 16 0 2.650506 1.722548 -0.148529 19 8 0 3.917412 1.233175 0.289759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355380 0.000000 3 C 2.457658 1.460064 0.000000 4 C 2.844474 2.491901 1.454602 0.000000 5 C 2.428308 2.820366 2.498809 1.455028 0.000000 6 C 1.445988 2.436240 2.860094 2.454498 1.355916 7 H 4.604729 3.443483 2.165245 2.798592 4.231598 8 H 1.090075 2.137353 3.457453 3.933651 3.391863 9 H 2.135330 1.088995 2.182795 3.465588 3.909294 10 C 3.697026 2.460285 1.373582 2.469570 3.766941 11 C 4.217722 3.761282 2.461606 1.378487 2.460171 12 H 3.431044 3.910757 3.471714 2.180471 1.090539 13 H 2.179878 3.397120 3.946578 3.453462 2.139292 14 H 4.860153 4.630113 3.449713 2.156632 2.709870 15 H 4.926056 4.222268 2.783927 2.174493 3.452510 16 H 4.053620 2.706728 2.150431 3.459284 4.639888 17 O 4.777172 4.148995 2.974928 2.559961 3.556608 18 S 4.833532 3.923737 2.917984 3.214266 4.334734 19 O 6.030524 4.955709 3.943102 4.417464 5.663694 6 7 8 9 10 6 C 0.000000 7 H 4.935230 0.000000 8 H 2.178399 5.555813 0.000000 9 H 3.436138 3.698927 2.491456 0.000000 10 C 4.228632 1.083115 4.593714 2.664467 0.000000 11 C 3.698746 2.704923 5.306526 4.632536 2.877591 12 H 2.135603 4.938899 4.304255 4.999620 4.637887 13 H 1.087378 6.016142 2.464289 4.306541 5.314460 14 H 4.054095 3.735939 5.923224 5.573864 3.946470 15 H 4.613989 2.119923 6.008996 4.926270 2.689269 16 H 4.873842 1.791266 4.772203 2.455861 1.081119 17 O 4.529768 2.902328 5.784831 4.812067 2.933628 18 S 5.014081 2.550534 5.736463 4.273247 2.400000 19 O 6.345847 2.818063 6.892330 5.079162 2.978978 11 12 13 14 15 11 C 0.000000 12 H 2.664159 0.000000 13 H 4.595473 2.494911 0.000000 14 H 1.084653 2.462572 4.774728 0.000000 15 H 1.084935 3.712519 5.566642 1.815322 0.000000 16 H 3.954712 5.584881 5.934047 5.017328 3.717420 17 O 1.990000 3.873137 5.429546 2.384715 2.194694 18 S 3.039763 4.919826 5.989332 3.718314 2.976007 19 O 4.069957 6.248158 7.353615 4.756351 3.655331 16 17 18 19 16 H 0.000000 17 O 3.769179 0.000000 18 S 2.872416 1.460242 0.000000 19 O 3.122303 2.602596 1.427107 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 -2.751912 -1.087910 -0.469279 2 6 0 -1.609554 -1.547447 0.097200 3 6 0 -0.602901 -0.636465 0.634366 4 6 0 -0.862512 0.790725 0.526679 5 6 0 -2.091513 1.222826 -0.121357 6 6 0 -3.001951 0.331561 -0.585315 7 1 0 1.232545 -0.576175 1.781445 8 1 0 -3.511124 -1.769505 -0.853062 9 1 0 -1.411680 -2.614372 0.188997 10 6 0 0.601150 -1.117614 1.087671 11 6 0 0.105676 1.708853 0.872917 12 1 0 -2.257129 2.297215 -0.208159 13 1 0 -3.930615 0.650621 -1.052407 14 1 0 0.022542 2.755926 0.602363 15 1 0 0.891479 1.507666 1.593418 16 1 0 0.837102 -2.172549 1.071622 17 8 0 1.443961 1.195631 -0.507553 18 16 0 1.988377 -0.154836 -0.617808 19 8 0 3.255283 -0.644209 -0.179520 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0215092 0.6904648 0.5922481 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.5212621930 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=1902639. 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) = -0.358884001349E-02 A.U. after 22 cycles NFock= 21 Conv=0.68D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.64D-03 Max=6.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=9.15D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.53D-04 Max=5.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.56D-05 Max=9.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.91D-05 Max=2.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.77D-06 Max=8.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.54D-06 Max=2.72D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.25D-07 Max=6.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=1.71D-07 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.56D-08 Max=3.40D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.12D-09 Max=5.31D-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 -- -1.17019 -1.10102 -1.08227 -1.01631 -0.98991 Alpha occ. eigenvalues -- -0.90368 -0.84762 -0.77486 -0.75129 -0.71705 Alpha occ. eigenvalues -- -0.63530 -0.61205 -0.59151 -0.56666 -0.54733 Alpha occ. eigenvalues -- -0.54126 -0.52915 -0.51798 -0.51257 -0.49646 Alpha occ. eigenvalues -- -0.48066 -0.45689 -0.44812 -0.43501 -0.42985 Alpha occ. eigenvalues -- -0.39891 -0.37711 -0.34531 -0.30977 Alpha virt. eigenvalues -- -0.03491 -0.01808 0.02022 0.03120 0.04170 Alpha virt. eigenvalues -- 0.08900 0.09973 0.14133 0.14260 0.15975 Alpha virt. eigenvalues -- 0.16825 0.18084 0.18640 0.19131 0.20428 Alpha virt. eigenvalues -- 0.20626 0.20905 0.21164 0.21455 0.22170 Alpha virt. eigenvalues -- 0.22361 0.22501 0.23760 0.27329 0.28293 Alpha virt. eigenvalues -- 0.28849 0.29447 0.32524 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.054371 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.261602 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.791193 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.166853 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.062682 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.227296 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.823958 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859744 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.840008 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.550506 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.061271 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858668 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846009 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.853494 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.856148 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.824876 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.627517 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.808847 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.624956 Mulliken charges: 1 1 C -0.054371 2 C -0.261602 3 C 0.208807 4 C -0.166853 5 C -0.062682 6 C -0.227296 7 H 0.176042 8 H 0.140256 9 H 0.159992 10 C -0.550506 11 C -0.061271 12 H 0.141332 13 H 0.153991 14 H 0.146506 15 H 0.143852 16 H 0.175124 17 O -0.627517 18 S 1.191153 19 O -0.624956 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.085884 2 C -0.101610 3 C 0.208807 4 C -0.166853 5 C 0.078650 6 C -0.073305 10 C -0.199340 11 C 0.229087 17 O -0.627517 18 S 1.191153 19 O -0.624956 APT charges: 1 1 C -0.054371 2 C -0.261602 3 C 0.208807 4 C -0.166853 5 C -0.062682 6 C -0.227296 7 H 0.176042 8 H 0.140256 9 H 0.159992 10 C -0.550506 11 C -0.061271 12 H 0.141332 13 H 0.153991 14 H 0.146506 15 H 0.143852 16 H 0.175124 17 O -0.627517 18 S 1.191153 19 O -0.624956 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.085884 2 C -0.101610 3 C 0.208807 4 C -0.166853 5 C 0.078650 6 C -0.073305 10 C -0.199340 11 C 0.229087 17 O -0.627517 18 S 1.191153 19 O -0.624956 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4670 Y= 0.7384 Z= -0.5375 Tot= 2.6307 N-N= 3.375212621930D+02 E-N=-6.035645483674D+02 KE=-3.431296178485D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 131.064 -15.583 107.048 16.694 -1.769 38.969 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 0.000006313 0.000000870 0.000000262 2 6 -0.000016697 0.000018596 -0.000010595 3 6 -0.000022958 0.000016390 -0.000000439 4 6 0.000027148 -0.000054092 -0.000006591 5 6 -0.000015329 -0.000003670 -0.000012626 6 6 0.000004172 0.000004232 0.000003113 7 1 -0.000003305 -0.000019564 -0.000014499 8 1 0.000003749 -0.000004057 0.000001885 9 1 -0.000003000 -0.000006821 0.000006833 10 6 0.003203122 0.002212482 -0.003902154 11 6 0.001175722 -0.000428765 -0.001154431 12 1 -0.000005808 0.000000404 -0.000000896 13 1 0.000005638 0.000004695 -0.000000300 14 1 0.000002822 -0.000001245 -0.000003610 15 1 -0.000013448 0.000010541 -0.000017758 16 1 -0.000019241 0.000008481 0.000017322 17 8 -0.001184512 0.000443895 0.001205673 18 16 -0.003177334 -0.002203472 0.003892139 19 8 0.000032945 0.000001100 -0.000003330 ------------------------------------------------------------------- Cartesian Forces: Max 0.003902154 RMS 0.001079661 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014916413 RMS 0.003006392 Search for a saddle point. Step number 1 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.09416 0.00727 0.00867 0.00933 0.01126 Eigenvalues --- 0.01625 0.01983 0.02267 0.02294 0.02440 Eigenvalues --- 0.02569 0.02802 0.03045 0.03269 0.04419 Eigenvalues --- 0.04982 0.06441 0.07069 0.07865 0.08484 Eigenvalues --- 0.10264 0.10718 0.10942 0.10997 0.11189 Eigenvalues --- 0.11217 0.14215 0.14858 0.15047 0.16491 Eigenvalues --- 0.20083 0.23435 0.25779 0.26254 0.26368 Eigenvalues --- 0.26633 0.27392 0.27496 0.27968 0.28063 Eigenvalues --- 0.29278 0.40619 0.41609 0.42374 0.45525 Eigenvalues --- 0.49588 0.61608 0.63628 0.66731 0.70686 Eigenvalues --- 0.85256 Eigenvectors required to have negative eigenvalues: R17 D19 D17 R18 D26 1 -0.70474 0.29916 0.25152 0.22519 -0.17872 R7 A29 R9 D27 R6 1 0.16511 -0.16323 0.14712 -0.14202 -0.14106 RFO step: Lambda0=1.519905300D-03 Lambda=-1.85808796D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03019382 RMS(Int)= 0.00048752 Iteration 2 RMS(Cart)= 0.00069894 RMS(Int)= 0.00022406 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00022406 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56130 0.00039 0.00000 -0.00213 -0.00213 2.55917 R2 2.73252 0.00067 0.00000 0.00379 0.00379 2.73631 R3 2.05994 0.00000 0.00000 0.00017 0.00017 2.06012 R4 2.75912 -0.00024 0.00000 0.00194 0.00194 2.76106 R5 2.05790 0.00001 0.00000 0.00052 0.00052 2.05842 R6 2.74880 -0.00258 0.00000 0.00870 0.00870 2.75750 R7 2.59569 0.00073 0.00000 -0.00264 -0.00264 2.59305 R8 2.74960 -0.00037 0.00000 0.00731 0.00731 2.75691 R9 2.60496 -0.00269 0.00000 -0.01547 -0.01547 2.58949 R10 2.56231 0.00027 0.00000 -0.00341 -0.00341 2.55890 R11 2.06082 0.00000 0.00000 0.00020 0.00020 2.06102 R12 2.05485 0.00000 0.00000 0.00058 0.00058 2.05542 R13 2.04679 -0.00002 0.00000 0.00390 0.00390 2.05069 R14 2.04302 -0.00001 0.00000 0.00276 0.00276 2.04578 R15 2.04970 0.00000 0.00000 -0.00207 -0.00207 2.04763 R16 2.05023 -0.00002 0.00000 -0.00238 -0.00238 2.04785 R17 3.76056 -0.00599 0.00000 0.15953 0.15953 3.92009 R18 2.75946 0.00057 0.00000 -0.01238 -0.01238 2.74708 R19 2.69684 0.00003 0.00000 0.00196 0.00196 2.69880 A1 2.10844 0.00011 0.00000 0.00027 0.00026 2.10870 A2 2.12018 -0.00006 0.00000 0.00097 0.00097 2.12115 A3 2.05457 -0.00005 0.00000 -0.00123 -0.00123 2.05334 A4 2.12154 -0.00076 0.00000 0.00105 0.00105 2.12259 A5 2.11829 0.00040 0.00000 0.00013 0.00013 2.11842 A6 2.04317 0.00037 0.00000 -0.00117 -0.00117 2.04200 A7 2.05092 0.00040 0.00000 0.00011 0.00011 2.05103 A8 2.10276 0.00278 0.00000 -0.00018 -0.00018 2.10257 A9 2.12300 -0.00337 0.00000 -0.00026 -0.00027 2.12274 A10 2.06587 0.00129 0.00000 -0.00377 -0.00377 2.06210 A11 2.10545 -0.00723 0.00000 0.00503 0.00502 2.11047 A12 2.10287 0.00575 0.00000 -0.00051 -0.00052 2.10235 A13 2.12274 -0.00108 0.00000 0.00122 0.00122 2.12396 A14 2.04463 0.00054 0.00000 -0.00274 -0.00274 2.04189 A15 2.11575 0.00053 0.00000 0.00153 0.00153 2.11727 A16 2.09635 0.00000 0.00000 0.00118 0.00117 2.09753 A17 2.06030 0.00001 0.00000 -0.00188 -0.00187 2.05843 A18 2.12653 -0.00001 0.00000 0.00070 0.00070 2.12723 A19 2.14990 0.00002 0.00000 -0.00353 -0.00359 2.14631 A20 2.12729 -0.00002 0.00000 -0.00104 -0.00110 2.12620 A21 1.94988 0.00000 0.00000 -0.00192 -0.00198 1.94789 A22 2.12525 0.00159 0.00000 0.00623 0.00576 2.13101 A23 2.15556 -0.00059 0.00000 0.00984 0.00844 2.16400 A24 1.69746 -0.01163 0.00000 -0.02768 -0.02742 1.67004 A25 1.98251 -0.00030 0.00000 -0.00281 -0.00319 1.97932 A26 1.69862 0.00901 0.00000 0.02449 0.02456 1.72318 A27 1.49650 0.00022 0.00000 -0.05814 -0.05793 1.43857 A28 2.14316 -0.01492 0.00000 -0.01396 -0.01396 2.12920 A29 2.24582 -0.00002 0.00000 0.00031 0.00031 2.24614 D1 0.02161 0.00059 0.00000 -0.00109 -0.00109 0.02052 D2 -3.14124 0.00112 0.00000 -0.00029 -0.00029 -3.14153 D3 -3.12128 -0.00011 0.00000 -0.00089 -0.00089 -3.12216 D4 -0.00094 0.00042 0.00000 -0.00009 -0.00009 -0.00103 D5 -0.00374 -0.00045 0.00000 -0.00122 -0.00122 -0.00496 D6 3.13576 -0.00057 0.00000 -0.00111 -0.00112 3.13465 D7 3.13910 0.00022 0.00000 -0.00142 -0.00142 3.13769 D8 -0.00458 0.00010 0.00000 -0.00131 -0.00132 -0.00590 D9 -0.01183 0.00033 0.00000 0.00208 0.00208 -0.00976 D10 -3.03305 0.00233 0.00000 0.00517 0.00517 -3.02788 D11 -3.13305 -0.00018 0.00000 0.00130 0.00130 -3.13175 D12 0.12893 0.00181 0.00000 0.00439 0.00439 0.13332 D13 -0.01449 -0.00137 0.00000 -0.00078 -0.00078 -0.01527 D14 -3.01305 -0.00039 0.00000 -0.00660 -0.00661 -3.01965 D15 3.00524 -0.00293 0.00000 -0.00390 -0.00390 3.00134 D16 0.00668 -0.00196 0.00000 -0.00972 -0.00973 -0.00304 D17 -2.76928 -0.00090 0.00000 -0.00017 -0.00018 -2.76945 D18 -0.01079 -0.00092 0.00000 -0.02187 -0.02186 -0.03265 D19 0.49775 0.00090 0.00000 0.00303 0.00301 0.50077 D20 -3.02695 0.00088 0.00000 -0.01867 -0.01867 -3.04561 D21 0.03252 0.00154 0.00000 -0.00147 -0.00146 0.03106 D22 -3.12189 0.00102 0.00000 -0.00045 -0.00045 -3.12233 D23 3.03130 -0.00054 0.00000 0.00481 0.00480 3.03610 D24 -0.12311 -0.00106 0.00000 0.00583 0.00582 -0.11729 D25 2.90431 -0.00447 0.00000 -0.01206 -0.01212 2.89219 D26 -0.46393 -0.00056 0.00000 0.06223 0.06236 -0.40157 D27 1.10143 -0.00806 0.00000 -0.02495 -0.02500 1.07643 D28 -0.09121 -0.00308 0.00000 -0.01775 -0.01782 -0.10903 D29 2.82373 0.00083 0.00000 0.05654 0.05666 2.88039 D30 -1.89409 -0.00666 0.00000 -0.03064 -0.03070 -1.92479 D31 -0.02374 -0.00062 0.00000 0.00245 0.00245 -0.02130 D32 3.12002 -0.00049 0.00000 0.00234 0.00234 3.12237 D33 3.13119 -0.00008 0.00000 0.00142 0.00142 3.13260 D34 -0.00823 0.00005 0.00000 0.00132 0.00131 -0.00692 D35 -1.01285 0.00084 0.00000 0.01487 0.01398 -0.99888 D36 3.11542 -0.00018 0.00000 0.00919 0.00908 3.12450 D37 1.13854 0.00033 0.00000 0.01892 0.01993 1.15847 D38 -1.77633 -0.00003 0.00000 -0.03299 -0.03299 -1.80931 Item Value Threshold Converged? Maximum Force 0.014916 0.000450 NO RMS Force 0.003006 0.000300 NO Maximum Displacement 0.136709 0.001800 NO RMS Displacement 0.030502 0.001200 NO Predicted change in Energy=-1.823650D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.078508 0.789656 -0.007444 2 6 0 -0.933130 0.337433 0.556122 3 6 0 0.066056 1.253618 1.101114 4 6 0 -0.207682 2.683765 1.006074 5 6 0 -1.445236 3.106164 0.359222 6 6 0 -2.343280 2.209330 -0.112824 7 1 0 1.901275 1.324629 2.244940 8 1 0 -2.831254 0.104347 -0.397554 9 1 0 -0.724662 -0.728404 0.640010 10 6 0 1.274988 0.780434 1.545490 11 6 0 0.739488 3.607256 1.363507 12 1 0 -1.622016 4.179610 0.281995 13 1 0 -3.274978 2.520689 -0.579783 14 1 0 0.653768 4.653479 1.094874 15 1 0 1.558868 3.402913 2.042631 16 1 0 1.513414 -0.275514 1.535099 17 8 0 2.135684 3.030488 -0.058184 18 16 0 2.640898 1.669506 -0.133720 19 8 0 3.903976 1.160832 0.296949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354253 0.000000 3 C 2.458315 1.461090 0.000000 4 C 2.848659 2.496799 1.459208 0.000000 5 C 2.429338 2.822568 2.503265 1.458896 0.000000 6 C 1.447993 2.437214 2.862155 2.457194 1.354113 7 H 4.604140 3.443911 2.163657 2.798167 4.234258 8 H 1.090166 2.136984 3.458502 3.937855 3.391852 9 H 2.134620 1.089268 2.183177 3.470471 3.911775 10 C 3.695622 2.459855 1.372184 2.472236 3.770394 11 C 4.214199 3.760487 2.462107 1.370301 2.456156 12 H 3.432776 3.913059 3.475913 2.182243 1.090643 13 H 2.180731 3.397225 3.948847 3.456854 2.138332 14 H 4.858968 4.629985 3.450290 2.151687 2.709463 15 H 4.925689 4.221011 2.781081 2.170788 3.456380 16 H 4.051657 2.705491 2.149752 3.464011 4.644571 17 O 4.773187 4.128867 2.963883 2.596965 3.605959 18 S 4.802382 3.876078 2.885757 3.231449 4.359297 19 O 6.001711 4.913527 3.922361 4.441612 5.692298 6 7 8 9 10 6 C 0.000000 7 H 4.935382 0.000000 8 H 2.179483 5.555961 0.000000 9 H 3.437582 3.699499 2.491535 0.000000 10 C 4.228902 1.085179 4.592792 2.663661 0.000000 11 C 3.692859 2.708700 5.303009 4.633048 2.882845 12 H 2.134973 4.941422 4.304860 5.002202 4.641492 13 H 1.087683 6.016911 2.463495 4.306810 5.314834 14 H 4.051506 3.736331 5.921767 5.574195 3.948348 15 H 4.614909 2.115995 6.009011 4.924392 2.684238 16 H 4.874853 1.792978 4.770281 2.452606 1.082581 17 O 4.553944 2.875636 5.774768 4.774759 2.894013 18 S 5.013370 2.514758 5.697700 4.204240 2.340066 19 O 6.347871 2.798626 6.852869 5.011107 2.935155 11 12 13 14 15 11 C 0.000000 12 H 2.659691 0.000000 13 H 4.590527 2.495388 0.000000 14 H 1.083557 2.462624 4.773711 0.000000 15 H 1.083673 3.717676 5.569689 1.811454 0.000000 16 H 3.962866 5.590109 5.934658 5.022725 3.713554 17 O 2.074423 3.944174 5.459598 2.481878 2.210167 18 S 3.100310 4.964461 5.993419 3.789753 2.985296 19 O 4.139628 6.296811 7.359025 4.837264 3.684273 16 17 18 19 16 H 0.000000 17 O 3.722287 0.000000 18 S 2.799872 1.453691 0.000000 19 O 3.051375 2.597805 1.428142 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 -2.718223 -1.139733 -0.449129 2 6 0 -1.563646 -1.555296 0.123812 3 6 0 -0.582375 -0.606475 0.644993 4 6 0 -0.884489 0.815226 0.515450 5 6 0 -2.130701 1.197120 -0.139905 6 6 0 -3.011174 0.271424 -0.588765 7 1 0 1.252009 -0.471236 1.784362 8 1 0 -3.457553 -1.849132 -0.821428 9 1 0 -1.334019 -2.614431 0.233405 10 6 0 0.636063 -1.044639 1.099209 11 6 0 0.044478 1.765740 0.849018 12 1 0 -2.328790 2.264650 -0.243065 13 1 0 -3.949241 0.552781 -1.061970 14 1 0 -0.062186 2.803191 0.555055 15 1 0 0.868301 1.594302 1.531859 16 1 0 0.895368 -2.095598 1.114270 17 8 0 1.450673 1.182190 -0.559993 18 16 0 1.982708 -0.169960 -0.602963 19 8 0 3.255973 -0.642861 -0.161655 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0166864 0.6916016 0.5924805 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4411084513 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999872 0.014822 0.000077 -0.006091 Ang= 1.84 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.372267903714E-02 A.U. after 16 cycles NFock= 15 Conv=0.37D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000139945 0.000201861 -0.000072743 2 6 0.000214008 0.000054151 0.000166171 3 6 -0.000689145 0.000246263 -0.000056465 4 6 -0.000857980 -0.000829071 -0.000457248 5 6 0.000251094 0.000032524 0.000227680 6 6 -0.000095150 -0.000264472 -0.000046642 7 1 -0.000123356 -0.000036699 0.000268645 8 1 0.000003401 -0.000001619 -0.000000448 9 1 -0.000006291 0.000002267 0.000001544 10 6 0.000597247 0.000034191 -0.000180620 11 6 0.001078886 0.000167222 -0.000502725 12 1 -0.000000651 -0.000003026 -0.000005202 13 1 0.000009667 0.000001215 -0.000007460 14 1 -0.000152038 0.000236675 0.000243035 15 1 0.000097923 0.000023585 0.000122251 16 1 -0.000095164 -0.000107928 0.000155173 17 8 -0.000370620 0.001048786 0.000362084 18 16 0.000158400 -0.000794934 -0.000244416 19 8 0.000119713 -0.000010993 0.000027386 ------------------------------------------------------------------- Cartesian Forces: Max 0.001078886 RMS 0.000343945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001098146 RMS 0.000212573 Search for a saddle point. Step number 2 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.09316 0.00725 0.00863 0.00929 0.01126 Eigenvalues --- 0.01638 0.01947 0.02274 0.02291 0.02495 Eigenvalues --- 0.02596 0.02784 0.03047 0.03256 0.04419 Eigenvalues --- 0.04979 0.06439 0.07074 0.07861 0.08487 Eigenvalues --- 0.10265 0.10722 0.10944 0.11046 0.11201 Eigenvalues --- 0.11224 0.14214 0.14858 0.15047 0.16491 Eigenvalues --- 0.20096 0.23421 0.25777 0.26254 0.26367 Eigenvalues --- 0.26631 0.27392 0.27496 0.27969 0.28063 Eigenvalues --- 0.29264 0.40618 0.41615 0.42370 0.45525 Eigenvalues --- 0.49625 0.61638 0.63628 0.66754 0.70690 Eigenvalues --- 0.85577 Eigenvectors required to have negative eigenvalues: R17 D19 D17 R18 D26 1 -0.70131 0.30210 0.25236 0.22181 -0.18038 R7 A29 D27 R9 R6 1 0.16450 -0.16366 -0.14754 0.14346 -0.14004 RFO step: Lambda0=3.460653649D-06 Lambda=-1.69991231D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00447841 RMS(Int)= 0.00001276 Iteration 2 RMS(Cart)= 0.00001697 RMS(Int)= 0.00000191 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55917 0.00012 0.00000 0.00008 0.00008 2.55924 R2 2.73631 -0.00019 0.00000 -0.00007 -0.00007 2.73624 R3 2.06012 0.00000 0.00000 -0.00001 -0.00001 2.06011 R4 2.76106 -0.00016 0.00000 -0.00007 -0.00007 2.76099 R5 2.05842 0.00000 0.00000 -0.00004 -0.00004 2.05838 R6 2.75750 -0.00022 0.00000 0.00006 0.00006 2.75756 R7 2.59305 0.00045 0.00000 -0.00045 -0.00045 2.59261 R8 2.75691 -0.00020 0.00000 -0.00052 -0.00052 2.75639 R9 2.58949 0.00110 0.00000 0.00079 0.00079 2.59029 R10 2.55890 0.00015 0.00000 0.00020 0.00020 2.55910 R11 2.06102 0.00000 0.00000 -0.00002 -0.00002 2.06100 R12 2.05542 0.00000 0.00000 -0.00004 -0.00004 2.05538 R13 2.05069 0.00008 0.00000 -0.00018 -0.00018 2.05051 R14 2.04578 0.00008 0.00000 0.00003 0.00003 2.04582 R15 2.04763 0.00018 0.00000 0.00041 0.00041 2.04804 R16 2.04785 0.00015 0.00000 0.00057 0.00057 2.04842 R17 3.92009 -0.00023 0.00000 0.00109 0.00109 3.92118 R18 2.74708 0.00086 0.00000 0.00088 0.00088 2.74796 R19 2.69880 0.00012 0.00000 -0.00045 -0.00045 2.69834 A1 2.10870 -0.00004 0.00000 0.00011 0.00011 2.10881 A2 2.12115 0.00002 0.00000 -0.00010 -0.00010 2.12105 A3 2.05334 0.00002 0.00000 -0.00001 -0.00001 2.05333 A4 2.12259 0.00000 0.00000 -0.00016 -0.00016 2.12244 A5 2.11842 -0.00001 0.00000 0.00004 0.00004 2.11845 A6 2.04200 0.00000 0.00000 0.00012 0.00012 2.04213 A7 2.05103 0.00004 0.00000 -0.00007 -0.00006 2.05096 A8 2.10257 0.00000 0.00000 0.00062 0.00062 2.10319 A9 2.12274 -0.00003 0.00000 -0.00038 -0.00038 2.12235 A10 2.06210 0.00003 0.00000 0.00031 0.00031 2.06241 A11 2.11047 0.00006 0.00000 -0.00051 -0.00051 2.10996 A12 2.10235 -0.00007 0.00000 0.00066 0.00066 2.10300 A13 2.12396 0.00001 0.00000 -0.00019 -0.00019 2.12377 A14 2.04189 0.00000 0.00000 0.00021 0.00021 2.04210 A15 2.11727 -0.00001 0.00000 -0.00001 -0.00001 2.11726 A16 2.09753 -0.00004 0.00000 0.00003 0.00003 2.09756 A17 2.05843 0.00002 0.00000 0.00004 0.00004 2.05847 A18 2.12723 0.00002 0.00000 -0.00007 -0.00007 2.12716 A19 2.14631 -0.00010 0.00000 0.00018 0.00018 2.14649 A20 2.12620 -0.00007 0.00000 0.00001 0.00001 2.12620 A21 1.94789 0.00003 0.00000 0.00002 0.00002 1.94792 A22 2.13101 0.00000 0.00000 0.00056 0.00055 2.13155 A23 2.16400 -0.00001 0.00000 0.00011 0.00011 2.16411 A24 1.67004 0.00056 0.00000 0.00318 0.00318 1.67322 A25 1.97932 -0.00004 0.00000 -0.00130 -0.00130 1.97801 A26 1.72318 -0.00025 0.00000 0.00427 0.00427 1.72745 A27 1.43857 -0.00001 0.00000 -0.00336 -0.00336 1.43521 A28 2.12920 0.00038 0.00000 -0.00135 -0.00135 2.12784 A29 2.24614 -0.00008 0.00000 0.00036 0.00036 2.24650 D1 0.02052 -0.00004 0.00000 -0.00038 -0.00038 0.02014 D2 -3.14153 -0.00007 0.00000 -0.00032 -0.00032 3.14133 D3 -3.12216 0.00000 0.00000 -0.00016 -0.00016 -3.12232 D4 -0.00103 -0.00003 0.00000 -0.00010 -0.00010 -0.00113 D5 -0.00496 0.00003 0.00000 0.00007 0.00007 -0.00489 D6 3.13465 0.00003 0.00000 0.00009 0.00009 3.13474 D7 3.13769 -0.00001 0.00000 -0.00014 -0.00014 3.13754 D8 -0.00590 -0.00001 0.00000 -0.00012 -0.00012 -0.00602 D9 -0.00976 -0.00003 0.00000 -0.00020 -0.00020 -0.00996 D10 -3.02788 -0.00014 0.00000 -0.00171 -0.00171 -3.02958 D11 -3.13175 0.00001 0.00000 -0.00026 -0.00026 -3.13201 D12 0.13332 -0.00010 0.00000 -0.00176 -0.00176 0.13156 D13 -0.01527 0.00009 0.00000 0.00105 0.00105 -0.01422 D14 -3.01965 -0.00002 0.00000 -0.00283 -0.00283 -3.02248 D15 3.00134 0.00021 0.00000 0.00264 0.00264 3.00398 D16 -0.00304 0.00010 0.00000 -0.00124 -0.00124 -0.00428 D17 -2.76945 0.00030 0.00000 -0.00189 -0.00189 -2.77134 D18 -0.03265 -0.00011 0.00000 -0.00124 -0.00124 -0.03389 D19 0.50077 0.00018 0.00000 -0.00348 -0.00348 0.49729 D20 -3.04561 -0.00023 0.00000 -0.00284 -0.00284 -3.04845 D21 0.03106 -0.00010 0.00000 -0.00140 -0.00140 0.02966 D22 -3.12233 -0.00006 0.00000 -0.00075 -0.00075 -3.12308 D23 3.03610 0.00002 0.00000 0.00237 0.00237 3.03847 D24 -0.11729 0.00006 0.00000 0.00302 0.00302 -0.11427 D25 2.89219 0.00045 0.00000 0.01167 0.01167 2.90387 D26 -0.40157 0.00002 0.00000 0.00615 0.00615 -0.39542 D27 1.07643 0.00037 0.00000 0.00422 0.00422 1.08066 D28 -0.10903 0.00032 0.00000 0.00773 0.00773 -0.10130 D29 2.88039 -0.00010 0.00000 0.00221 0.00221 2.88260 D30 -1.92479 0.00025 0.00000 0.00029 0.00028 -1.92451 D31 -0.02130 0.00004 0.00000 0.00084 0.00084 -0.02045 D32 3.12237 0.00004 0.00000 0.00082 0.00082 3.12319 D33 3.13260 0.00000 0.00000 0.00016 0.00016 3.13276 D34 -0.00692 0.00000 0.00000 0.00014 0.00014 -0.00678 D35 -0.99888 0.00012 0.00000 0.00665 0.00666 -0.99222 D36 3.12450 0.00004 0.00000 0.00433 0.00432 3.12881 D37 1.15847 0.00005 0.00000 0.00636 0.00636 1.16484 D38 -1.80931 -0.00004 0.00000 -0.00765 -0.00765 -1.81697 Item Value Threshold Converged? Maximum Force 0.001098 0.000450 NO RMS Force 0.000213 0.000300 YES Maximum Displacement 0.020242 0.001800 NO RMS Displacement 0.004486 0.001200 NO Predicted change in Energy=-6.769212D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.079008 0.789054 -0.007422 2 6 0 -0.934229 0.336549 0.557230 3 6 0 0.065367 1.252724 1.101384 4 6 0 -0.207254 2.682960 1.003995 5 6 0 -1.444422 3.105608 0.357189 6 6 0 -2.342842 2.208745 -0.114391 7 1 0 1.899499 1.326103 2.246436 8 1 0 -2.832058 0.103821 -0.397068 9 1 0 -0.726671 -0.729329 0.642551 10 6 0 1.273010 0.779888 1.548894 11 6 0 0.739976 3.606042 1.363930 12 1 0 -1.620604 4.179064 0.278883 13 1 0 -3.274099 2.520235 -0.582089 14 1 0 0.651446 4.654329 1.103497 15 1 0 1.560293 3.399896 2.041858 16 1 0 1.510182 -0.276395 1.542859 17 8 0 2.141416 3.036831 -0.056485 18 16 0 2.642681 1.674294 -0.138969 19 8 0 3.904986 1.159811 0.286237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354294 0.000000 3 C 2.458208 1.461052 0.000000 4 C 2.848387 2.496745 1.459240 0.000000 5 C 2.429416 2.822764 2.503291 1.458620 0.000000 6 C 1.447955 2.437290 2.862089 2.456910 1.354219 7 H 4.604000 3.444220 2.163462 2.796985 4.232930 8 H 1.090162 2.136961 3.458382 3.937580 3.391926 9 H 2.134659 1.089246 2.183206 3.470469 3.911949 10 C 3.695704 2.460051 1.371948 2.471797 3.770089 11 C 4.214582 3.760759 2.462140 1.370721 2.456736 12 H 3.432823 3.913247 3.475985 2.182126 1.090633 13 H 2.180705 3.397282 3.948759 3.456542 2.138370 14 H 4.861056 4.632061 3.451725 2.152570 2.710751 15 H 4.925501 4.220291 2.780223 2.171492 3.457315 16 H 4.052263 2.705977 2.149557 3.463776 4.644722 17 O 4.781934 4.138570 2.972150 2.601171 3.610275 18 S 4.805758 3.881822 2.891149 3.232012 4.358812 19 O 6.002656 4.916218 3.926292 4.443610 5.692743 6 7 8 9 10 6 C 0.000000 7 H 4.934574 0.000000 8 H 2.179437 5.556053 0.000000 9 H 3.437623 3.700543 2.491506 0.000000 10 C 4.228775 1.085083 4.592975 2.664192 0.000000 11 C 3.693459 2.705815 5.303404 4.633237 2.881923 12 H 2.135052 4.939815 4.304897 5.002369 4.641156 13 H 1.087662 6.016031 2.463471 4.306832 5.314706 14 H 4.053380 3.733769 5.923986 5.576329 3.949178 15 H 4.615486 2.111286 6.008762 4.923288 2.681415 16 H 4.875263 1.792927 4.771051 2.453409 1.082599 17 O 4.560444 2.878986 5.783942 4.785242 2.902613 18 S 5.014148 2.522641 5.701383 4.211973 2.350498 19 O 6.347922 2.809272 6.853450 5.014784 2.943796 11 12 13 14 15 11 C 0.000000 12 H 2.660455 0.000000 13 H 4.591162 2.495402 0.000000 14 H 1.083775 2.463346 4.775506 0.000000 15 H 1.083976 3.719313 5.570480 1.811112 0.000000 16 H 3.962140 5.590221 5.935140 5.024192 3.710341 17 O 2.074998 3.945880 5.465431 2.486336 2.207389 18 S 3.100104 4.962265 5.993352 3.793329 2.984171 19 O 4.142796 6.296673 7.358261 4.844078 3.687516 16 17 18 19 16 H 0.000000 17 O 3.732804 0.000000 18 S 2.813590 1.454159 0.000000 19 O 3.062168 2.598238 1.427903 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 -2.720410 -1.137018 -0.452023 2 6 0 -1.567748 -1.554985 0.123117 3 6 0 -0.585429 -0.608035 0.645619 4 6 0 -0.884287 0.814257 0.514664 5 6 0 -2.128736 1.198750 -0.141907 6 6 0 -3.010284 0.274671 -0.592309 7 1 0 1.246529 -0.474031 1.788660 8 1 0 -3.460545 -1.844961 -0.825481 9 1 0 -1.340643 -2.614564 0.233450 10 6 0 0.630513 -1.047917 1.104128 11 6 0 0.045629 1.762821 0.852836 12 1 0 -2.324613 2.266645 -0.245404 13 1 0 -3.946908 0.557893 -1.067206 14 1 0 -0.062065 2.802895 0.567854 15 1 0 0.869299 1.587789 1.535431 16 1 0 0.887090 -2.099505 1.122905 17 8 0 1.457945 1.186315 -0.553799 18 16 0 1.984243 -0.168322 -0.604254 19 8 0 3.255614 -0.649349 -0.167063 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0122376 0.6907542 0.5919458 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3227833579 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000827 0.000285 0.000543 Ang= -0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.372740290260E-02 A.U. after 15 cycles NFock= 14 Conv=0.21D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004510 0.000005741 0.000000037 2 6 0.000003717 -0.000002549 -0.000000351 3 6 0.000050105 0.000012737 -0.000027483 4 6 -0.000042986 0.000016495 0.000016357 5 6 0.000008100 -0.000009058 0.000008225 6 6 0.000000181 -0.000009429 -0.000001759 7 1 0.000008571 -0.000013035 -0.000043066 8 1 0.000000658 0.000000056 -0.000000034 9 1 0.000001112 0.000000012 -0.000001281 10 6 0.000046116 0.000052101 -0.000033996 11 6 0.000114306 0.000001298 -0.000065896 12 1 -0.000000680 -0.000000569 -0.000000163 13 1 -0.000000234 0.000000473 0.000000676 14 1 -0.000042377 -0.000000333 -0.000008826 15 1 -0.000023035 0.000002257 0.000011659 16 1 0.000026385 0.000037815 -0.000042386 17 8 -0.000019740 -0.000018000 0.000086678 18 16 -0.000098103 -0.000076984 0.000099507 19 8 -0.000027585 0.000000973 0.000002101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114306 RMS 0.000035694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000494315 RMS 0.000113701 Search for a saddle point. Step number 3 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.08380 0.00304 0.00766 0.00904 0.01123 Eigenvalues --- 0.01628 0.01683 0.02207 0.02282 0.02405 Eigenvalues --- 0.02638 0.02763 0.03046 0.03247 0.04427 Eigenvalues --- 0.04979 0.06477 0.07072 0.07859 0.08499 Eigenvalues --- 0.10272 0.10727 0.10946 0.11127 0.11212 Eigenvalues --- 0.11359 0.14218 0.14858 0.15044 0.16491 Eigenvalues --- 0.20137 0.23461 0.25778 0.26254 0.26365 Eigenvalues --- 0.26627 0.27393 0.27495 0.27975 0.28063 Eigenvalues --- 0.29186 0.40618 0.41625 0.42384 0.45522 Eigenvalues --- 0.49677 0.61774 0.63628 0.66778 0.70707 Eigenvalues --- 0.86384 Eigenvectors required to have negative eigenvalues: R17 D19 D17 R18 A29 1 -0.71761 0.29632 0.25222 0.22435 -0.16729 R7 D26 R9 R6 A26 1 0.16242 -0.14674 0.14375 -0.14003 0.13976 RFO step: Lambda0=1.878958523D-06 Lambda=-3.91486431D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00373763 RMS(Int)= 0.00001120 Iteration 2 RMS(Cart)= 0.00001699 RMS(Int)= 0.00000113 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55924 0.00002 0.00000 -0.00004 -0.00004 2.55920 R2 2.73624 0.00002 0.00000 0.00006 0.00006 2.73630 R3 2.06011 0.00000 0.00000 0.00001 0.00001 2.06011 R4 2.76099 -0.00001 0.00000 0.00001 0.00001 2.76100 R5 2.05838 0.00000 0.00000 0.00002 0.00002 2.05840 R6 2.75756 -0.00010 0.00000 0.00021 0.00021 2.75778 R7 2.59261 0.00001 0.00000 -0.00005 -0.00005 2.59255 R8 2.75639 -0.00003 0.00000 0.00018 0.00018 2.75657 R9 2.59029 -0.00009 0.00000 -0.00044 -0.00044 2.58985 R10 2.55910 0.00001 0.00000 -0.00008 -0.00008 2.55903 R11 2.06100 0.00000 0.00000 0.00002 0.00002 2.06102 R12 2.05538 0.00000 0.00000 0.00003 0.00003 2.05541 R13 2.05051 -0.00003 0.00000 0.00006 0.00006 2.05057 R14 2.04582 -0.00003 0.00000 0.00001 0.00001 2.04583 R15 2.04804 0.00001 0.00000 0.00002 0.00002 2.04805 R16 2.04842 -0.00001 0.00000 -0.00012 -0.00012 2.04830 R17 3.92118 -0.00020 0.00000 0.00679 0.00679 3.92797 R18 2.74796 0.00002 0.00000 -0.00035 -0.00035 2.74762 R19 2.69834 -0.00002 0.00000 -0.00005 -0.00005 2.69830 A1 2.10881 0.00000 0.00000 -0.00003 -0.00003 2.10877 A2 2.12105 0.00000 0.00000 0.00003 0.00003 2.12108 A3 2.05333 0.00000 0.00000 0.00000 0.00000 2.05333 A4 2.12244 -0.00003 0.00000 -0.00001 -0.00001 2.12243 A5 2.11845 0.00002 0.00000 0.00001 0.00001 2.11846 A6 2.04213 0.00001 0.00000 0.00000 0.00000 2.04213 A7 2.05096 0.00001 0.00000 0.00012 0.00012 2.05109 A8 2.10319 0.00010 0.00000 -0.00010 -0.00010 2.10309 A9 2.12235 -0.00012 0.00000 -0.00002 -0.00002 2.12233 A10 2.06241 0.00005 0.00000 -0.00023 -0.00023 2.06219 A11 2.10996 -0.00030 0.00000 0.00039 0.00039 2.11034 A12 2.10300 0.00024 0.00000 0.00002 0.00001 2.10302 A13 2.12377 -0.00004 0.00000 0.00008 0.00008 2.12385 A14 2.04210 0.00002 0.00000 -0.00005 -0.00005 2.04206 A15 2.11726 0.00002 0.00000 -0.00003 -0.00003 2.11723 A16 2.09756 0.00000 0.00000 0.00006 0.00006 2.09761 A17 2.05847 0.00000 0.00000 -0.00004 -0.00004 2.05843 A18 2.12716 0.00000 0.00000 -0.00002 -0.00002 2.12714 A19 2.14649 0.00002 0.00000 0.00009 0.00009 2.14659 A20 2.12620 0.00002 0.00000 0.00016 0.00016 2.12637 A21 1.94792 -0.00001 0.00000 -0.00009 -0.00009 1.94783 A22 2.13155 0.00005 0.00000 -0.00070 -0.00070 2.13085 A23 2.16411 -0.00005 0.00000 0.00084 0.00084 2.16495 A24 1.67322 -0.00045 0.00000 -0.00032 -0.00032 1.67290 A25 1.97801 0.00001 0.00000 -0.00002 -0.00002 1.97799 A26 1.72745 0.00037 0.00000 0.00469 0.00469 1.73213 A27 1.43521 0.00002 0.00000 -0.00502 -0.00502 1.43020 A28 2.12784 -0.00049 0.00000 0.00048 0.00048 2.12832 A29 2.24650 0.00002 0.00000 0.00065 0.00065 2.24716 D1 0.02014 0.00002 0.00000 0.00024 0.00024 0.02038 D2 3.14133 0.00004 0.00000 0.00045 0.00045 -3.14141 D3 -3.12232 0.00000 0.00000 0.00006 0.00006 -3.12226 D4 -0.00113 0.00002 0.00000 0.00027 0.00027 -0.00086 D5 -0.00489 -0.00002 0.00000 -0.00030 -0.00030 -0.00518 D6 3.13474 -0.00002 0.00000 -0.00045 -0.00045 3.13429 D7 3.13754 0.00001 0.00000 -0.00012 -0.00012 3.13742 D8 -0.00602 0.00000 0.00000 -0.00028 -0.00028 -0.00630 D9 -0.00996 0.00001 0.00000 0.00008 0.00008 -0.00988 D10 -3.02958 0.00009 0.00000 0.00004 0.00004 -3.02955 D11 -3.13201 -0.00001 0.00000 -0.00012 -0.00012 -3.13212 D12 0.13156 0.00007 0.00000 -0.00016 -0.00016 0.13139 D13 -0.01422 -0.00005 0.00000 -0.00034 -0.00034 -0.01456 D14 -3.02248 -0.00001 0.00000 -0.00186 -0.00186 -3.02434 D15 3.00398 -0.00011 0.00000 -0.00030 -0.00030 3.00368 D16 -0.00428 -0.00007 0.00000 -0.00182 -0.00182 -0.00610 D17 -2.77134 -0.00006 0.00000 -0.00079 -0.00079 -2.77213 D18 -0.03389 0.00001 0.00000 -0.00030 -0.00030 -0.03419 D19 0.49729 0.00001 0.00000 -0.00085 -0.00085 0.49644 D20 -3.04845 0.00008 0.00000 -0.00035 -0.00035 -3.04880 D21 0.02966 0.00006 0.00000 0.00029 0.00029 0.02995 D22 -3.12308 0.00004 0.00000 0.00054 0.00054 -3.12254 D23 3.03847 -0.00003 0.00000 0.00184 0.00184 3.04031 D24 -0.11427 -0.00005 0.00000 0.00208 0.00208 -0.11219 D25 2.90387 -0.00017 0.00000 0.00296 0.00296 2.90683 D26 -0.39542 -0.00004 0.00000 0.00393 0.00393 -0.39149 D27 1.08066 -0.00032 0.00000 -0.00231 -0.00231 1.07835 D28 -0.10130 -0.00011 0.00000 0.00143 0.00142 -0.09987 D29 2.88260 0.00002 0.00000 0.00239 0.00239 2.88500 D30 -1.92451 -0.00026 0.00000 -0.00384 -0.00384 -1.92835 D31 -0.02045 -0.00003 0.00000 0.00002 0.00002 -0.02044 D32 3.12319 -0.00002 0.00000 0.00018 0.00018 3.12337 D33 3.13276 -0.00001 0.00000 -0.00024 -0.00024 3.13253 D34 -0.00678 0.00000 0.00000 -0.00008 -0.00008 -0.00686 D35 -0.99222 0.00005 0.00000 0.00927 0.00927 -0.98295 D36 3.12881 0.00003 0.00000 0.00900 0.00900 3.13781 D37 1.16484 0.00005 0.00000 0.00999 0.00999 1.17483 D38 -1.81697 0.00003 0.00000 -0.01106 -0.01106 -1.82803 Item Value Threshold Converged? Maximum Force 0.000494 0.000450 NO RMS Force 0.000114 0.000300 YES Maximum Displacement 0.020460 0.001800 NO RMS Displacement 0.003732 0.001200 NO Predicted change in Energy=-1.018359D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.078003 0.788770 -0.007655 2 6 0 -0.932965 0.337055 0.557053 3 6 0 0.065988 1.253929 1.101229 4 6 0 -0.207514 2.684120 1.003953 5 6 0 -1.444895 3.105802 0.356711 6 6 0 -2.342616 2.208327 -0.114922 7 1 0 1.900456 1.328650 2.245762 8 1 0 -2.830620 0.103042 -0.397278 9 1 0 -0.724598 -0.728688 0.642245 10 6 0 1.273887 0.781816 1.548729 11 6 0 0.737894 3.607971 1.365816 12 1 0 -1.621650 4.179141 0.277949 13 1 0 -3.273884 2.519184 -0.583054 14 1 0 0.646696 4.656561 1.107498 15 1 0 1.559457 3.402399 2.042307 16 1 0 1.511755 -0.274320 1.542981 17 8 0 2.146408 3.036139 -0.051799 18 16 0 2.640239 1.671351 -0.138576 19 8 0 3.901635 1.148984 0.279570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354273 0.000000 3 C 2.458189 1.461058 0.000000 4 C 2.848584 2.496940 1.459353 0.000000 5 C 2.429450 2.822794 2.503299 1.458715 0.000000 6 C 1.447988 2.437278 2.862040 2.457014 1.354179 7 H 4.604074 3.444310 2.163518 2.796949 4.232984 8 H 1.090166 2.136962 3.458382 3.937778 3.391947 9 H 2.134655 1.089258 2.183223 3.470657 3.911990 10 C 3.695612 2.459965 1.371921 2.471859 3.770092 11 C 4.214689 3.760952 2.462311 1.370490 2.456631 12 H 3.432848 3.913286 3.476029 2.182189 1.090643 13 H 2.180721 3.397268 3.948724 3.456648 2.138335 14 H 4.860798 4.632110 3.451835 2.151958 2.709850 15 H 4.925903 4.220720 2.780648 2.171703 3.457649 16 H 4.052283 2.706009 2.149635 3.463928 4.644808 17 O 4.785213 4.139842 2.972186 2.603744 3.615134 18 S 4.801864 3.877116 2.887581 3.231218 4.357898 19 O 5.997360 4.910150 3.924070 4.445950 5.693897 6 7 8 9 10 6 C 0.000000 7 H 4.934604 0.000000 8 H 2.179473 5.556155 0.000000 9 H 3.437636 3.700650 2.491527 0.000000 10 C 4.228683 1.085113 4.592892 2.664072 0.000000 11 C 3.693390 2.705764 5.303520 4.633470 2.882342 12 H 2.135004 4.939921 4.304895 5.002419 4.641210 13 H 1.087676 6.016091 2.463481 4.306841 5.314617 14 H 4.052671 3.733972 5.923733 5.576541 3.949898 15 H 4.615801 2.111424 6.009169 4.923714 2.681907 16 H 4.875280 1.792903 4.771082 2.453376 1.082607 17 O 4.565150 2.873116 5.787333 4.785216 2.899129 18 S 5.011760 2.519879 5.697088 4.206185 2.346314 19 O 6.345746 2.811211 6.846559 5.005918 2.941196 11 12 13 14 15 11 C 0.000000 12 H 2.660290 0.000000 13 H 4.591069 2.495327 0.000000 14 H 1.083784 2.462006 4.774651 0.000000 15 H 1.083912 3.719641 5.570796 1.811056 0.000000 16 H 3.962629 5.590335 5.935151 5.025093 3.710777 17 O 2.078590 3.951386 5.470744 2.493767 2.205434 18 S 3.103645 4.962479 5.991095 3.799789 2.986783 19 O 4.151602 6.299883 7.355925 4.856252 3.697420 16 17 18 19 16 H 0.000000 17 O 3.728973 0.000000 18 S 2.808335 1.453976 0.000000 19 O 3.055082 2.598457 1.427877 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 -2.717305 -1.141762 -0.449619 2 6 0 -1.563874 -1.555505 0.126982 3 6 0 -0.583824 -0.604866 0.647057 4 6 0 -0.885772 0.816522 0.512172 5 6 0 -2.130868 1.196236 -0.146162 6 6 0 -3.010145 0.268914 -0.594210 7 1 0 1.247970 -0.463446 1.789573 8 1 0 -3.455795 -1.852397 -0.821224 9 1 0 -1.334320 -2.614264 0.240196 10 6 0 0.632946 -1.040820 1.107037 11 6 0 0.040736 1.768275 0.849804 12 1 0 -2.328972 2.263387 -0.253142 13 1 0 -3.947103 0.548687 -1.070525 14 1 0 -0.071207 2.807683 0.563996 15 1 0 0.865759 1.597012 1.531618 16 1 0 0.891868 -2.091776 1.129096 17 8 0 1.461401 1.187659 -0.552028 18 16 0 1.982457 -0.168794 -0.602811 19 8 0 3.253738 -0.654677 -0.170843 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0102495 0.6912394 0.5920959 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3238776820 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001350 0.000027 -0.000396 Ang= 0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.372646311388E-02 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005445 -0.000005532 -0.000005154 2 6 -0.000001204 0.000000813 -0.000000639 3 6 -0.000014432 -0.000002544 -0.000024710 4 6 -0.000026280 -0.000001956 0.000095572 5 6 -0.000004994 0.000002734 -0.000015942 6 6 0.000002415 0.000008854 -0.000003177 7 1 -0.000019553 -0.000000170 0.000052244 8 1 -0.000000329 0.000000120 -0.000000225 9 1 -0.000003558 -0.000000496 0.000007218 10 6 -0.000023291 -0.000035281 0.000027268 11 6 -0.000013667 0.000014289 0.000033075 12 1 -0.000003588 0.000000263 0.000008928 13 1 -0.000002645 -0.000000584 0.000004499 14 1 0.000068950 -0.000008487 -0.000070167 15 1 -0.000032947 -0.000015224 0.000037109 16 1 -0.000012869 -0.000028198 0.000009776 17 8 -0.000057245 0.000000078 -0.000053965 18 16 0.000130502 0.000079011 -0.000136232 19 8 0.000009289 -0.000007689 0.000034521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136232 RMS 0.000037766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000447421 RMS 0.000092363 Search for a saddle point. Step number 4 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.09593 0.00606 0.00776 0.00903 0.01123 Eigenvalues --- 0.01630 0.01943 0.02262 0.02278 0.02445 Eigenvalues --- 0.02568 0.02783 0.03044 0.03261 0.04423 Eigenvalues --- 0.04983 0.06477 0.07079 0.07889 0.08505 Eigenvalues --- 0.10275 0.10728 0.10946 0.11134 0.11213 Eigenvalues --- 0.11400 0.14218 0.14858 0.15046 0.16491 Eigenvalues --- 0.20151 0.23711 0.25806 0.26254 0.26370 Eigenvalues --- 0.26641 0.27398 0.27496 0.27981 0.28064 Eigenvalues --- 0.29286 0.40624 0.41628 0.42434 0.45529 Eigenvalues --- 0.49694 0.61882 0.63628 0.66784 0.70720 Eigenvalues --- 0.86802 Eigenvectors required to have negative eigenvalues: R17 D19 D17 R18 D26 1 0.73341 -0.27462 -0.23153 -0.22221 0.16723 R7 A29 R9 R6 D29 1 -0.16005 0.15924 -0.14333 0.13913 0.13394 RFO step: Lambda0=8.647974854D-07 Lambda=-3.54866771D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00235241 RMS(Int)= 0.00000497 Iteration 2 RMS(Cart)= 0.00000779 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55920 -0.00001 0.00000 -0.00002 -0.00002 2.55918 R2 2.73630 -0.00001 0.00000 0.00001 0.00001 2.73631 R3 2.06011 0.00000 0.00000 -0.00001 -0.00001 2.06011 R4 2.76100 0.00001 0.00000 0.00007 0.00007 2.76107 R5 2.05840 0.00000 0.00000 -0.00001 -0.00001 2.05839 R6 2.75778 0.00008 0.00000 0.00002 0.00002 2.75780 R7 2.59255 0.00000 0.00000 -0.00009 -0.00009 2.59247 R8 2.75657 0.00002 0.00000 -0.00002 -0.00002 2.75655 R9 2.58985 0.00007 0.00000 0.00012 0.00012 2.58997 R10 2.55903 -0.00001 0.00000 0.00000 0.00000 2.55903 R11 2.06102 0.00000 0.00000 -0.00001 -0.00001 2.06101 R12 2.05541 0.00000 0.00000 -0.00001 -0.00001 2.05540 R13 2.05057 0.00002 0.00000 -0.00006 -0.00006 2.05051 R14 2.04583 0.00002 0.00000 -0.00002 -0.00002 2.04581 R15 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R16 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R17 3.92797 0.00014 0.00000 -0.00256 -0.00256 3.92541 R18 2.74762 -0.00001 0.00000 -0.00004 -0.00004 2.74758 R19 2.69830 0.00002 0.00000 0.00001 0.00001 2.69831 A1 2.10877 0.00000 0.00000 0.00001 0.00001 2.10878 A2 2.12108 0.00000 0.00000 0.00001 0.00001 2.12109 A3 2.05333 0.00000 0.00000 -0.00001 -0.00001 2.05332 A4 2.12243 0.00002 0.00000 0.00006 0.00006 2.12248 A5 2.11846 -0.00001 0.00000 -0.00001 -0.00001 2.11845 A6 2.04213 -0.00001 0.00000 -0.00005 -0.00005 2.04208 A7 2.05109 -0.00001 0.00000 -0.00011 -0.00011 2.05098 A8 2.10309 -0.00008 0.00000 -0.00007 -0.00007 2.10302 A9 2.12233 0.00010 0.00000 0.00019 0.00019 2.12252 A10 2.06219 -0.00004 0.00000 0.00007 0.00007 2.06226 A11 2.11034 0.00021 0.00000 -0.00020 -0.00020 2.11015 A12 2.10302 -0.00017 0.00000 -0.00004 -0.00004 2.10298 A13 2.12385 0.00003 0.00000 0.00001 0.00001 2.12386 A14 2.04206 -0.00002 0.00000 -0.00003 -0.00003 2.04203 A15 2.11723 -0.00001 0.00000 0.00001 0.00001 2.11724 A16 2.09761 0.00000 0.00000 -0.00003 -0.00003 2.09758 A17 2.05843 0.00000 0.00000 0.00001 0.00001 2.05844 A18 2.12714 0.00000 0.00000 0.00003 0.00003 2.12716 A19 2.14659 -0.00002 0.00000 0.00001 0.00001 2.14659 A20 2.12637 -0.00002 0.00000 -0.00003 -0.00003 2.12634 A21 1.94783 0.00001 0.00000 0.00012 0.00012 1.94795 A22 2.13085 -0.00003 0.00000 0.00034 0.00034 2.13119 A23 2.16495 0.00001 0.00000 -0.00057 -0.00057 2.16439 A24 1.67290 0.00037 0.00000 0.00011 0.00011 1.67301 A25 1.97799 0.00001 0.00000 0.00025 0.00025 1.97824 A26 1.73213 -0.00034 0.00000 -0.00331 -0.00331 1.72882 A27 1.43020 0.00001 0.00000 0.00294 0.00294 1.43314 A28 2.12832 0.00045 0.00000 -0.00003 -0.00003 2.12829 A29 2.24716 -0.00002 0.00000 -0.00027 -0.00027 2.24688 D1 0.02038 -0.00002 0.00000 -0.00023 -0.00023 0.02014 D2 -3.14141 -0.00003 0.00000 -0.00043 -0.00043 3.14135 D3 -3.12226 0.00000 0.00000 -0.00006 -0.00006 -3.12233 D4 -0.00086 -0.00001 0.00000 -0.00026 -0.00026 -0.00112 D5 -0.00518 0.00001 0.00000 0.00031 0.00031 -0.00488 D6 3.13429 0.00002 0.00000 0.00048 0.00048 3.13477 D7 3.13742 -0.00001 0.00000 0.00014 0.00014 3.13756 D8 -0.00630 0.00000 0.00000 0.00032 0.00032 -0.00598 D9 -0.00988 -0.00001 0.00000 -0.00011 -0.00011 -0.00999 D10 -3.02955 -0.00006 0.00000 -0.00015 -0.00015 -3.02970 D11 -3.13212 0.00001 0.00000 0.00008 0.00008 -3.13205 D12 0.13139 -0.00005 0.00000 0.00004 0.00004 0.13143 D13 -0.01456 0.00003 0.00000 0.00038 0.00038 -0.01418 D14 -3.02434 0.00003 0.00000 0.00180 0.00180 -3.02254 D15 3.00368 0.00008 0.00000 0.00040 0.00040 3.00408 D16 -0.00610 0.00007 0.00000 0.00182 0.00182 -0.00428 D17 -2.77213 0.00007 0.00000 0.00021 0.00021 -2.77192 D18 -0.03419 0.00001 0.00000 0.00055 0.00055 -0.03363 D19 0.49644 0.00002 0.00000 0.00020 0.00020 0.49664 D20 -3.04880 -0.00004 0.00000 0.00053 0.00053 -3.04826 D21 0.02995 -0.00004 0.00000 -0.00032 -0.00032 0.02963 D22 -3.12254 -0.00003 0.00000 -0.00059 -0.00059 -3.12313 D23 3.04031 0.00000 0.00000 -0.00174 -0.00174 3.03856 D24 -0.11219 0.00001 0.00000 -0.00201 -0.00201 -0.11420 D25 2.90683 0.00006 0.00000 -0.00326 -0.00326 2.90357 D26 -0.39149 -0.00003 0.00000 -0.00302 -0.00302 -0.39450 D27 1.07835 0.00023 0.00000 0.00059 0.00059 1.07894 D28 -0.09987 0.00005 0.00000 -0.00181 -0.00181 -0.10169 D29 2.88500 -0.00004 0.00000 -0.00157 -0.00157 2.88342 D30 -1.92835 0.00022 0.00000 0.00203 0.00203 -1.92632 D31 -0.02044 0.00001 0.00000 -0.00002 -0.00002 -0.02045 D32 3.12337 0.00001 0.00000 -0.00020 -0.00020 3.12317 D33 3.13253 0.00000 0.00000 0.00026 0.00026 3.13279 D34 -0.00686 0.00000 0.00000 0.00008 0.00008 -0.00678 D35 -0.98295 -0.00004 0.00000 -0.00580 -0.00580 -0.98875 D36 3.13781 -0.00002 0.00000 -0.00542 -0.00542 3.13239 D37 1.17483 -0.00006 0.00000 -0.00630 -0.00630 1.16853 D38 -1.82803 0.00006 0.00000 0.00786 0.00786 -1.82018 Item Value Threshold Converged? Maximum Force 0.000447 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.011285 0.001800 NO RMS Displacement 0.002354 0.001200 NO Predicted change in Energy=-1.341941D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.078443 0.788992 -0.007731 2 6 0 -0.933518 0.336895 0.556876 3 6 0 0.065675 1.253377 1.101378 4 6 0 -0.207544 2.683649 1.004341 5 6 0 -1.444976 3.105770 0.357507 6 6 0 -2.342915 2.208630 -0.114344 7 1 0 1.899898 1.327051 2.246246 8 1 0 -2.831158 0.103531 -0.397624 9 1 0 -0.725456 -0.728916 0.641926 10 6 0 1.273307 0.780724 1.548884 11 6 0 0.738969 3.607103 1.364573 12 1 0 -1.621689 4.179165 0.279472 13 1 0 -3.274307 2.519793 -0.582010 14 1 0 0.649651 4.655280 1.103937 15 1 0 1.559821 3.401357 2.041877 16 1 0 1.510946 -0.275449 1.542431 17 8 0 2.143587 3.035788 -0.055129 18 16 0 2.642118 1.672537 -0.138803 19 8 0 3.903702 1.154956 0.284712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354262 0.000000 3 C 2.458255 1.461098 0.000000 4 C 2.848557 2.496902 1.459365 0.000000 5 C 2.429432 2.822765 2.503352 1.458704 0.000000 6 C 1.447994 2.437279 2.862131 2.457012 1.354178 7 H 4.604032 3.444216 2.163452 2.797141 4.233126 8 H 1.090162 2.136953 3.458438 3.937749 3.391926 9 H 2.134636 1.089255 2.183224 3.470617 3.911958 10 C 3.695585 2.459906 1.371874 2.471957 3.770182 11 C 4.214591 3.760831 2.462240 1.370555 2.456650 12 H 3.432839 3.913256 3.476055 2.182156 1.090639 13 H 2.180725 3.397263 3.948808 3.456645 2.138344 14 H 4.860708 4.631862 3.451663 2.152215 2.710277 15 H 4.925678 4.220532 2.780437 2.171443 3.457351 16 H 4.052129 2.705861 2.149568 3.463959 4.644799 17 O 4.782873 4.138495 2.971905 2.602747 3.612886 18 S 4.804324 3.879830 2.889949 3.232600 4.359451 19 O 6.000459 4.913450 3.925186 4.444897 5.693797 6 7 8 9 10 6 C 0.000000 7 H 4.934676 0.000000 8 H 2.179466 5.556072 0.000000 9 H 3.437629 3.700450 2.491508 0.000000 10 C 4.228747 1.085081 4.592833 2.663953 0.000000 11 C 3.693363 2.706242 5.303410 4.633338 2.882344 12 H 2.135009 4.940073 4.304888 5.002386 4.641315 13 H 1.087669 6.016150 2.463473 4.306828 5.314683 14 H 4.052870 3.734313 5.923608 5.576194 3.949570 15 H 4.615542 2.111910 6.008953 4.923567 2.681948 16 H 4.875223 1.792943 4.770881 2.453169 1.082597 17 O 4.562499 2.876715 5.784766 4.784380 2.900958 18 S 5.013836 2.521648 5.699607 4.209166 2.348885 19 O 6.347417 2.809353 6.850505 5.010557 2.942305 11 12 13 14 15 11 C 0.000000 12 H 2.660339 0.000000 13 H 4.591058 2.495359 0.000000 14 H 1.083782 2.462806 4.774952 0.000000 15 H 1.083914 3.719282 5.570523 1.811205 0.000000 16 H 3.962549 5.590353 5.935088 5.024559 3.710894 17 O 2.077235 3.949249 5.467854 2.489584 2.207228 18 S 3.102365 4.963687 5.993193 3.796193 2.985892 19 O 4.146645 6.298874 7.357839 4.848942 3.691575 16 17 18 19 16 H 0.000000 17 O 3.730512 0.000000 18 S 2.810827 1.453956 0.000000 19 O 3.058300 2.598274 1.427882 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 -2.718814 -1.139453 -0.451081 2 6 0 -1.565686 -1.555266 0.124612 3 6 0 -0.584628 -0.606482 0.646284 4 6 0 -0.885309 0.815414 0.513819 5 6 0 -2.130305 1.197444 -0.143338 6 6 0 -3.010539 0.271745 -0.592855 7 1 0 1.247231 -0.469118 1.789064 8 1 0 -3.457974 -1.848747 -0.823905 9 1 0 -1.337169 -2.614433 0.236058 10 6 0 0.631653 -1.044532 1.105425 11 6 0 0.043042 1.765586 0.851102 12 1 0 -2.327630 2.264970 -0.247958 13 1 0 -3.947509 0.553211 -1.068134 14 1 0 -0.066322 2.805066 0.564566 15 1 0 0.867350 1.592546 1.533336 16 1 0 0.889605 -2.095764 1.125159 17 8 0 1.459157 1.186457 -0.553937 18 16 0 1.983912 -0.168585 -0.603778 19 8 0 3.255012 -0.651096 -0.167505 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0114789 0.6908682 0.5919505 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3185897710 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000674 -0.000005 0.000156 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.372779072455E-02 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003257 0.000004579 -0.000001329 2 6 0.000004386 0.000000662 0.000002677 3 6 -0.000010688 0.000006641 -0.000006732 4 6 -0.000019226 -0.000019984 -0.000001471 5 6 0.000006502 0.000001726 0.000005719 6 6 -0.000001605 -0.000006363 -0.000001390 7 1 -0.000001193 -0.000001547 -0.000001191 8 1 0.000000134 0.000000015 -0.000000107 9 1 0.000000057 0.000000073 -0.000000254 10 6 0.000015937 0.000006722 -0.000002549 11 6 0.000036700 0.000002386 -0.000028001 12 1 -0.000000219 -0.000000114 0.000000194 13 1 0.000000111 0.000000009 0.000000028 14 1 -0.000004015 0.000003201 0.000005496 15 1 -0.000002571 -0.000000705 0.000006619 16 1 0.000000596 0.000001909 -0.000001505 17 8 -0.000017425 0.000027509 0.000014737 18 16 -0.000003330 -0.000026328 0.000007398 19 8 -0.000000895 -0.000000393 0.000001661 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036700 RMS 0.000010052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048238 RMS 0.000010230 Search for a saddle point. Step number 5 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.08940 0.00542 0.00752 0.00894 0.01120 Eigenvalues --- 0.01638 0.01883 0.02247 0.02279 0.02446 Eigenvalues --- 0.02590 0.02774 0.03044 0.03247 0.04401 Eigenvalues --- 0.04981 0.06471 0.07069 0.07884 0.08505 Eigenvalues --- 0.10277 0.10728 0.10946 0.11139 0.11213 Eigenvalues --- 0.11463 0.14217 0.14858 0.15046 0.16491 Eigenvalues --- 0.20161 0.23731 0.25808 0.26254 0.26369 Eigenvalues --- 0.26641 0.27398 0.27495 0.27985 0.28064 Eigenvalues --- 0.29277 0.40626 0.41631 0.42442 0.45529 Eigenvalues --- 0.49710 0.61938 0.63628 0.66790 0.70727 Eigenvalues --- 0.87136 Eigenvectors required to have negative eigenvalues: R17 D19 D17 R18 A29 1 0.72514 -0.28059 -0.23822 -0.22162 0.16548 D26 R7 R9 R6 A28 1 0.15995 -0.15922 -0.14187 0.13765 0.13196 RFO step: Lambda0=3.617989266D-08 Lambda=-2.23564424D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015703 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55918 0.00000 0.00000 -0.00001 -0.00001 2.55917 R2 2.73631 0.00000 0.00000 0.00001 0.00001 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76107 0.00000 0.00000 0.00002 0.00002 2.76109 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75780 -0.00002 0.00000 0.00003 0.00003 2.75783 R7 2.59247 0.00001 0.00000 -0.00005 -0.00005 2.59242 R8 2.75655 -0.00001 0.00000 0.00001 0.00001 2.75657 R9 2.58997 0.00001 0.00000 -0.00003 -0.00003 2.58994 R10 2.55903 0.00000 0.00000 -0.00001 -0.00001 2.55902 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.05051 0.00000 0.00000 -0.00002 -0.00002 2.05049 R14 2.04581 0.00000 0.00000 -0.00001 -0.00001 2.04581 R15 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R16 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R17 3.92541 -0.00003 0.00000 0.00042 0.00042 3.92583 R18 2.74758 0.00002 0.00000 -0.00004 -0.00004 2.74754 R19 2.69831 0.00000 0.00000 -0.00003 -0.00003 2.69828 A1 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05332 0.00000 0.00000 -0.00001 -0.00001 2.05331 A4 2.12248 0.00000 0.00000 0.00000 0.00000 2.12249 A5 2.11845 0.00000 0.00000 0.00000 0.00000 2.11846 A6 2.04208 0.00000 0.00000 -0.00001 -0.00001 2.04207 A7 2.05098 0.00000 0.00000 0.00000 0.00000 2.05098 A8 2.10302 0.00001 0.00000 0.00000 0.00000 2.10302 A9 2.12252 -0.00002 0.00000 0.00001 0.00001 2.12253 A10 2.06226 0.00001 0.00000 -0.00001 -0.00001 2.06225 A11 2.11015 -0.00003 0.00000 0.00002 0.00002 2.11016 A12 2.10298 0.00002 0.00000 0.00000 0.00000 2.10298 A13 2.12386 0.00000 0.00000 0.00000 0.00000 2.12387 A14 2.04203 0.00000 0.00000 -0.00001 -0.00001 2.04202 A15 2.11724 0.00000 0.00000 0.00000 0.00000 2.11724 A16 2.09758 0.00000 0.00000 0.00001 0.00001 2.09759 A17 2.05844 0.00000 0.00000 -0.00001 -0.00001 2.05843 A18 2.12716 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.14659 0.00000 0.00000 0.00004 0.00004 2.14663 A20 2.12634 0.00000 0.00000 0.00003 0.00003 2.12637 A21 1.94795 0.00000 0.00000 0.00002 0.00002 1.94797 A22 2.13119 0.00001 0.00000 0.00001 0.00001 2.13120 A23 2.16439 -0.00001 0.00000 0.00000 0.00000 2.16438 A24 1.67301 -0.00003 0.00000 0.00008 0.00008 1.67309 A25 1.97824 0.00000 0.00000 -0.00001 -0.00001 1.97824 A26 1.72882 0.00003 0.00000 0.00012 0.00012 1.72894 A27 1.43314 0.00000 0.00000 -0.00020 -0.00020 1.43294 A28 2.12829 -0.00005 0.00000 -0.00001 -0.00001 2.12828 A29 2.24688 0.00000 0.00000 0.00008 0.00008 2.24696 D1 0.02014 0.00000 0.00000 -0.00001 -0.00001 0.02014 D2 3.14135 0.00000 0.00000 -0.00001 -0.00001 3.14134 D3 -3.12233 0.00000 0.00000 0.00000 0.00000 -3.12233 D4 -0.00112 0.00000 0.00000 0.00000 0.00000 -0.00112 D5 -0.00488 0.00000 0.00000 0.00002 0.00002 -0.00486 D6 3.13477 0.00000 0.00000 0.00002 0.00002 3.13479 D7 3.13756 0.00000 0.00000 0.00001 0.00001 3.13757 D8 -0.00598 0.00000 0.00000 0.00002 0.00002 -0.00596 D9 -0.00999 0.00000 0.00000 -0.00003 -0.00003 -0.01001 D10 -3.02970 0.00001 0.00000 -0.00009 -0.00009 -3.02978 D11 -3.13205 0.00000 0.00000 -0.00003 -0.00003 -3.13207 D12 0.13143 0.00000 0.00000 -0.00009 -0.00009 0.13134 D13 -0.01418 0.00000 0.00000 0.00005 0.00005 -0.01413 D14 -3.02254 0.00000 0.00000 0.00002 0.00002 -3.02253 D15 3.00408 -0.00001 0.00000 0.00011 0.00011 3.00419 D16 -0.00428 0.00000 0.00000 0.00008 0.00008 -0.00421 D17 -2.77192 0.00000 0.00000 -0.00025 -0.00025 -2.77217 D18 -0.03363 0.00000 0.00000 0.00006 0.00006 -0.03358 D19 0.49664 0.00000 0.00000 -0.00031 -0.00031 0.49632 D20 -3.04826 0.00000 0.00000 -0.00001 -0.00001 -3.04827 D21 0.02963 0.00000 0.00000 -0.00005 -0.00005 0.02959 D22 -3.12313 0.00000 0.00000 -0.00004 -0.00004 -3.12317 D23 3.03856 0.00000 0.00000 -0.00001 -0.00001 3.03855 D24 -0.11420 0.00000 0.00000 0.00000 0.00000 -0.11420 D25 2.90357 -0.00001 0.00000 0.00014 0.00014 2.90371 D26 -0.39450 -0.00001 0.00000 0.00011 0.00011 -0.39439 D27 1.07894 -0.00002 0.00000 -0.00007 -0.00007 1.07887 D28 -0.10169 0.00000 0.00000 0.00010 0.00010 -0.10158 D29 2.88342 0.00000 0.00000 0.00008 0.00008 2.88350 D30 -1.92632 -0.00002 0.00000 -0.00011 -0.00011 -1.92642 D31 -0.02045 0.00000 0.00000 0.00001 0.00001 -0.02044 D32 3.12317 0.00000 0.00000 0.00000 0.00000 3.12317 D33 3.13279 0.00000 0.00000 0.00001 0.00001 3.13279 D34 -0.00678 0.00000 0.00000 0.00000 0.00000 -0.00678 D35 -0.98875 0.00001 0.00000 0.00041 0.00041 -0.98834 D36 3.13239 0.00000 0.00000 0.00035 0.00035 3.13275 D37 1.16853 0.00000 0.00000 0.00039 0.00039 1.16892 D38 -1.82018 0.00000 0.00000 -0.00035 -0.00035 -1.82053 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000791 0.001800 YES RMS Displacement 0.000157 0.001200 YES Predicted change in Energy= 6.911732D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3719 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3706 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0877 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0851 -DE/DX = 0.0 ! ! R14 R(10,16) 1.0826 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0838 -DE/DX = 0.0 ! ! R16 R(11,15) 1.0839 -DE/DX = 0.0 ! ! R17 R(11,17) 2.0772 -DE/DX = 0.0 ! ! R18 R(17,18) 1.454 -DE/DX = 0.0 ! ! R19 R(18,19) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8242 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5294 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6463 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6094 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3783 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0026 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5124 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4939 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.6114 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1587 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.9025 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.492 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6884 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9994 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.309 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1826 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.9397 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8776 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.9906 -DE/DX = 0.0 ! ! A20 A(3,10,16) 121.8303 -DE/DX = 0.0 ! ! A21 A(7,10,16) 111.6092 -DE/DX = 0.0 ! ! A22 A(4,11,14) 122.1083 -DE/DX = 0.0 ! ! A23 A(4,11,15) 124.0102 -DE/DX = 0.0 ! ! A24 A(4,11,17) 95.8562 -DE/DX = 0.0 ! ! A25 A(14,11,15) 113.345 -DE/DX = 0.0 ! ! A26 A(14,11,17) 99.054 -DE/DX = 0.0 ! ! A27 A(15,11,17) 82.1129 -DE/DX = 0.0 ! ! A28 A(11,17,18) 121.9423 -DE/DX = 0.0 ! ! A29 A(17,18,19) 128.7369 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.1542 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.986 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -178.8961 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0643 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2794 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.6088 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.769 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.3428 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.5723 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -173.5888 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.453 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 7.5305 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8126 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -173.179 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 172.121 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -0.2454 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -158.8193 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) -1.9271 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) 28.4551 -DE/DX = 0.0 ! ! D20 D(4,3,10,16) -174.6527 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.6978 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -178.9422 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 174.0968 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -6.5432 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) 166.3624 -DE/DX = 0.0 ! ! D26 D(3,4,11,15) -22.6034 -DE/DX = 0.0 ! ! D27 D(3,4,11,17) 61.8188 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) -5.8262 -DE/DX = 0.0 ! ! D29 D(5,4,11,15) 165.208 -DE/DX = 0.0 ! ! D30 D(5,4,11,17) -110.3699 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.172 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 178.9443 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.4955 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.3882 -DE/DX = 0.0 ! ! D35 D(4,11,17,18) -56.6511 -DE/DX = 0.0 ! ! D36 D(14,11,17,18) 179.473 -DE/DX = 0.0 ! ! D37 D(15,11,17,18) 66.9519 -DE/DX = 0.0 ! ! D38 D(11,17,18,19) -104.2884 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.078443 0.788992 -0.007731 2 6 0 -0.933518 0.336895 0.556876 3 6 0 0.065675 1.253377 1.101378 4 6 0 -0.207544 2.683649 1.004341 5 6 0 -1.444976 3.105770 0.357507 6 6 0 -2.342915 2.208630 -0.114344 7 1 0 1.899898 1.327051 2.246246 8 1 0 -2.831158 0.103531 -0.397624 9 1 0 -0.725456 -0.728916 0.641926 10 6 0 1.273307 0.780724 1.548884 11 6 0 0.738969 3.607103 1.364573 12 1 0 -1.621689 4.179165 0.279472 13 1 0 -3.274307 2.519793 -0.582010 14 1 0 0.649651 4.655280 1.103937 15 1 0 1.559821 3.401357 2.041877 16 1 0 1.510946 -0.275449 1.542431 17 8 0 2.143587 3.035788 -0.055129 18 16 0 2.642118 1.672537 -0.138803 19 8 0 3.903702 1.154956 0.284712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354262 0.000000 3 C 2.458255 1.461098 0.000000 4 C 2.848557 2.496902 1.459365 0.000000 5 C 2.429432 2.822765 2.503352 1.458704 0.000000 6 C 1.447994 2.437279 2.862131 2.457012 1.354178 7 H 4.604032 3.444216 2.163452 2.797141 4.233126 8 H 1.090162 2.136953 3.458438 3.937749 3.391926 9 H 2.134636 1.089255 2.183224 3.470617 3.911958 10 C 3.695585 2.459906 1.371874 2.471957 3.770182 11 C 4.214591 3.760831 2.462240 1.370555 2.456650 12 H 3.432839 3.913256 3.476055 2.182156 1.090639 13 H 2.180725 3.397263 3.948808 3.456645 2.138344 14 H 4.860708 4.631862 3.451663 2.152215 2.710277 15 H 4.925678 4.220532 2.780437 2.171443 3.457351 16 H 4.052129 2.705861 2.149568 3.463959 4.644799 17 O 4.782873 4.138495 2.971905 2.602747 3.612886 18 S 4.804324 3.879830 2.889949 3.232600 4.359451 19 O 6.000459 4.913450 3.925186 4.444897 5.693797 6 7 8 9 10 6 C 0.000000 7 H 4.934676 0.000000 8 H 2.179466 5.556072 0.000000 9 H 3.437629 3.700450 2.491508 0.000000 10 C 4.228747 1.085081 4.592833 2.663953 0.000000 11 C 3.693363 2.706242 5.303410 4.633338 2.882344 12 H 2.135009 4.940073 4.304888 5.002386 4.641315 13 H 1.087669 6.016150 2.463473 4.306828 5.314683 14 H 4.052870 3.734313 5.923608 5.576194 3.949570 15 H 4.615542 2.111910 6.008953 4.923567 2.681948 16 H 4.875223 1.792943 4.770881 2.453169 1.082597 17 O 4.562499 2.876715 5.784766 4.784380 2.900958 18 S 5.013836 2.521648 5.699607 4.209166 2.348885 19 O 6.347417 2.809353 6.850505 5.010557 2.942305 11 12 13 14 15 11 C 0.000000 12 H 2.660339 0.000000 13 H 4.591058 2.495359 0.000000 14 H 1.083782 2.462806 4.774952 0.000000 15 H 1.083914 3.719282 5.570523 1.811205 0.000000 16 H 3.962549 5.590353 5.935088 5.024559 3.710894 17 O 2.077235 3.949249 5.467854 2.489584 2.207228 18 S 3.102365 4.963687 5.993193 3.796193 2.985892 19 O 4.146645 6.298874 7.357839 4.848942 3.691575 16 17 18 19 16 H 0.000000 17 O 3.730512 0.000000 18 S 2.810827 1.453956 0.000000 19 O 3.058300 2.598274 1.427882 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 -2.718814 -1.139453 -0.451081 2 6 0 -1.565686 -1.555266 0.124612 3 6 0 -0.584628 -0.606482 0.646284 4 6 0 -0.885309 0.815414 0.513819 5 6 0 -2.130305 1.197444 -0.143338 6 6 0 -3.010539 0.271745 -0.592855 7 1 0 1.247231 -0.469118 1.789064 8 1 0 -3.457974 -1.848747 -0.823905 9 1 0 -1.337169 -2.614433 0.236058 10 6 0 0.631653 -1.044532 1.105425 11 6 0 0.043042 1.765586 0.851102 12 1 0 -2.327630 2.264970 -0.247958 13 1 0 -3.947509 0.553211 -1.068134 14 1 0 -0.066322 2.805066 0.564566 15 1 0 0.867350 1.592546 1.533336 16 1 0 0.889605 -2.095764 1.125159 17 8 0 1.459157 1.186457 -0.553937 18 16 0 1.983912 -0.168585 -0.603778 19 8 0 3.255012 -0.651096 -0.167505 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0114789 0.6908682 0.5919505 ********************************************************************** 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 -- -1.16873 -1.10168 -1.08055 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74769 -0.71677 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56142 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48165 -0.45781 -0.44368 -0.43622 -0.42761 Alpha occ. eigenvalues -- -0.40141 -0.38038 -0.34387 -0.31283 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03063 0.04074 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15607 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20568 0.20984 0.21087 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27921 0.28861 Alpha virt. eigenvalues -- 0.29450 0.29985 0.33105 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055081 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259818 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795444 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142628 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069745 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221165 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.821411 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858729 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839411 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.543524 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089035 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856682 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845512 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852235 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852415 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.823305 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.638818 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.801825 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.633215 Mulliken charges: 1 1 C -0.055081 2 C -0.259818 3 C 0.204556 4 C -0.142628 5 C -0.069745 6 C -0.221165 7 H 0.178589 8 H 0.141271 9 H 0.160589 10 C -0.543524 11 C -0.089035 12 H 0.143318 13 H 0.154488 14 H 0.147765 15 H 0.147585 16 H 0.176695 17 O -0.638818 18 S 1.198175 19 O -0.633215 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086190 2 C -0.099230 3 C 0.204556 4 C -0.142628 5 C 0.073573 6 C -0.066677 10 C -0.188240 11 C 0.206315 17 O -0.638818 18 S 1.198175 19 O -0.633215 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8209 Y= 0.5586 Z= -0.3800 Tot= 2.9007 N-N= 3.373185897710D+02 E-N=-6.031539434802D+02 KE=-3.430475715016D+01 1|1| IMPERIAL COLLEGE-CHWS-118|FTS|RPM6|ZDO|C8H8O2S1|MN915|13-Dec-2017 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine||Title Card Required||0,1|C,-2.0784428436,0.7889916472,-0.0 077306339|C,-0.9335175046,0.3368950382,0.5568758966|C,0.0656746487,1.2 533765347,1.1013781892|C,-0.2075439616,2.6836493252,1.0043408467|C,-1. 4449755657,3.1057697397,0.3575071595|C,-2.3429150647,2.2086301517,-0.1 143437843|H,1.8998980654,1.327050528,2.2462455565|H,-2.8311578941,0.10 35312424,-0.397624402|H,-0.7254564583,-0.7289160131,0.6419257222|C,1.2 733070552,0.7807244983,1.548884071|C,0.7389688581,3.6071032609,1.36457 3287|H,-1.6216888422,4.1791647082,0.2794724339|H,-3.2743069441,2.51979 26338,-0.5820098856|H,0.6496512381,4.655279695,1.1039374136|H,1.559820 7878,3.4013566667,2.0418767821|H,1.5109460044,-0.2754489815,1.54243098 31|O,2.1435868091,3.0357880729,-0.0551287222|S,2.6421183065,1.67253702 79,-0.1388034206|O,3.9037018456,1.1549559538,0.2847115074||Version=EM6 4W-G09RevD.01|State=1-A|HF=-0.0037278|RMSD=2.647e-009|RMSF=1.005e-005| Dipole=-1.1053942,0.2447596,-0.1434111|PG=C01 [X(C8H8O2S1)]||@ FAULTILY FAULTLESS, ICILY REGULAR, SPLENDIDLY NULL... MAUDE BY TENNYSON Job cpu time: 0 days 0 hours 2 minutes 18.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 13 19:48:36 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.0784428436,0.7889916472,-0.0077306339 C,0,-0.9335175046,0.3368950382,0.5568758966 C,0,0.0656746487,1.2533765347,1.1013781892 C,0,-0.2075439616,2.6836493252,1.0043408467 C,0,-1.4449755657,3.1057697397,0.3575071595 C,0,-2.3429150647,2.2086301517,-0.1143437843 H,0,1.8998980654,1.327050528,2.2462455565 H,0,-2.8311578941,0.1035312424,-0.397624402 H,0,-0.7254564583,-0.7289160131,0.6419257222 C,0,1.2733070552,0.7807244983,1.548884071 C,0,0.7389688581,3.6071032609,1.364573287 H,0,-1.6216888422,4.1791647082,0.2794724339 H,0,-3.2743069441,2.5197926338,-0.5820098856 H,0,0.6496512381,4.655279695,1.1039374136 H,0,1.5598207878,3.4013566667,2.0418767821 H,0,1.5109460044,-0.2754489815,1.5424309831 O,0,2.1435868091,3.0357880729,-0.0551287222 S,0,2.6421183065,1.6725370279,-0.1388034206 O,0,3.9037018456,1.1549559538,0.2847115074 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0902 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4611 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0893 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4594 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3719 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4587 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3706 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3542 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0877 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0851 calculate D2E/DX2 analytically ! ! R14 R(10,16) 1.0826 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0838 calculate D2E/DX2 analytically ! ! R16 R(11,15) 1.0839 calculate D2E/DX2 analytically ! ! R17 R(11,17) 2.0772 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.454 calculate D2E/DX2 analytically ! ! R19 R(18,19) 1.4279 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8242 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5294 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6463 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6094 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3783 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0026 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5124 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4939 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.6114 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.1587 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.9025 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.492 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6884 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.9994 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.309 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1826 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.9397 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8776 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 122.9906 calculate D2E/DX2 analytically ! ! A20 A(3,10,16) 121.8303 calculate D2E/DX2 analytically ! ! A21 A(7,10,16) 111.6092 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 122.1083 calculate D2E/DX2 analytically ! ! A23 A(4,11,15) 124.0102 calculate D2E/DX2 analytically ! ! A24 A(4,11,17) 95.8562 calculate D2E/DX2 analytically ! ! A25 A(14,11,15) 113.345 calculate D2E/DX2 analytically ! ! A26 A(14,11,17) 99.054 calculate D2E/DX2 analytically ! ! A27 A(15,11,17) 82.1129 calculate D2E/DX2 analytically ! ! A28 A(11,17,18) 121.9423 calculate D2E/DX2 analytically ! ! A29 A(17,18,19) 128.7369 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.1542 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.986 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -178.8961 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.0643 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.2794 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.6088 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.769 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.3428 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.5723 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -173.5888 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.453 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 7.5305 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.8126 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -173.179 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 172.121 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -0.2454 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -158.8193 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,16) -1.9271 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) 28.4551 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,16) -174.6527 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 1.6978 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -178.9422 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 174.0968 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) -6.5432 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) 166.3624 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,15) -22.6034 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,17) 61.8188 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) -5.8262 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,15) 165.208 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,17) -110.3699 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.172 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 178.9443 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.4955 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.3882 calculate D2E/DX2 analytically ! ! D35 D(4,11,17,18) -56.6511 calculate D2E/DX2 analytically ! ! D36 D(14,11,17,18) 179.473 calculate D2E/DX2 analytically ! ! D37 D(15,11,17,18) 66.9519 calculate D2E/DX2 analytically ! ! D38 D(11,17,18,19) -104.2884 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.078443 0.788992 -0.007731 2 6 0 -0.933518 0.336895 0.556876 3 6 0 0.065675 1.253377 1.101378 4 6 0 -0.207544 2.683649 1.004341 5 6 0 -1.444976 3.105770 0.357507 6 6 0 -2.342915 2.208630 -0.114344 7 1 0 1.899898 1.327051 2.246246 8 1 0 -2.831158 0.103531 -0.397624 9 1 0 -0.725456 -0.728916 0.641926 10 6 0 1.273307 0.780724 1.548884 11 6 0 0.738969 3.607103 1.364573 12 1 0 -1.621689 4.179165 0.279472 13 1 0 -3.274307 2.519793 -0.582010 14 1 0 0.649651 4.655280 1.103937 15 1 0 1.559821 3.401357 2.041877 16 1 0 1.510946 -0.275449 1.542431 17 8 0 2.143587 3.035788 -0.055129 18 16 0 2.642118 1.672537 -0.138803 19 8 0 3.903702 1.154956 0.284712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354262 0.000000 3 C 2.458255 1.461098 0.000000 4 C 2.848557 2.496902 1.459365 0.000000 5 C 2.429432 2.822765 2.503352 1.458704 0.000000 6 C 1.447994 2.437279 2.862131 2.457012 1.354178 7 H 4.604032 3.444216 2.163452 2.797141 4.233126 8 H 1.090162 2.136953 3.458438 3.937749 3.391926 9 H 2.134636 1.089255 2.183224 3.470617 3.911958 10 C 3.695585 2.459906 1.371874 2.471957 3.770182 11 C 4.214591 3.760831 2.462240 1.370555 2.456650 12 H 3.432839 3.913256 3.476055 2.182156 1.090639 13 H 2.180725 3.397263 3.948808 3.456645 2.138344 14 H 4.860708 4.631862 3.451663 2.152215 2.710277 15 H 4.925678 4.220532 2.780437 2.171443 3.457351 16 H 4.052129 2.705861 2.149568 3.463959 4.644799 17 O 4.782873 4.138495 2.971905 2.602747 3.612886 18 S 4.804324 3.879830 2.889949 3.232600 4.359451 19 O 6.000459 4.913450 3.925186 4.444897 5.693797 6 7 8 9 10 6 C 0.000000 7 H 4.934676 0.000000 8 H 2.179466 5.556072 0.000000 9 H 3.437629 3.700450 2.491508 0.000000 10 C 4.228747 1.085081 4.592833 2.663953 0.000000 11 C 3.693363 2.706242 5.303410 4.633338 2.882344 12 H 2.135009 4.940073 4.304888 5.002386 4.641315 13 H 1.087669 6.016150 2.463473 4.306828 5.314683 14 H 4.052870 3.734313 5.923608 5.576194 3.949570 15 H 4.615542 2.111910 6.008953 4.923567 2.681948 16 H 4.875223 1.792943 4.770881 2.453169 1.082597 17 O 4.562499 2.876715 5.784766 4.784380 2.900958 18 S 5.013836 2.521648 5.699607 4.209166 2.348885 19 O 6.347417 2.809353 6.850505 5.010557 2.942305 11 12 13 14 15 11 C 0.000000 12 H 2.660339 0.000000 13 H 4.591058 2.495359 0.000000 14 H 1.083782 2.462806 4.774952 0.000000 15 H 1.083914 3.719282 5.570523 1.811205 0.000000 16 H 3.962549 5.590353 5.935088 5.024559 3.710894 17 O 2.077235 3.949249 5.467854 2.489584 2.207228 18 S 3.102365 4.963687 5.993193 3.796193 2.985892 19 O 4.146645 6.298874 7.357839 4.848942 3.691575 16 17 18 19 16 H 0.000000 17 O 3.730512 0.000000 18 S 2.810827 1.453956 0.000000 19 O 3.058300 2.598274 1.427882 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 -2.718814 -1.139453 -0.451081 2 6 0 -1.565686 -1.555266 0.124612 3 6 0 -0.584628 -0.606482 0.646284 4 6 0 -0.885309 0.815414 0.513819 5 6 0 -2.130305 1.197444 -0.143338 6 6 0 -3.010539 0.271745 -0.592855 7 1 0 1.247231 -0.469118 1.789064 8 1 0 -3.457974 -1.848747 -0.823905 9 1 0 -1.337169 -2.614433 0.236058 10 6 0 0.631653 -1.044532 1.105425 11 6 0 0.043042 1.765586 0.851102 12 1 0 -2.327630 2.264970 -0.247958 13 1 0 -3.947509 0.553211 -1.068134 14 1 0 -0.066322 2.805066 0.564566 15 1 0 0.867350 1.592546 1.533336 16 1 0 0.889605 -2.095764 1.125159 17 8 0 1.459157 1.186457 -0.553937 18 16 0 1.983912 -0.168585 -0.603778 19 8 0 3.255012 -0.651096 -0.167505 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0114789 0.6908682 0.5919505 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3185897710 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\TS_ENDO_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.372779072472E-02 A.U. after 2 cycles NFock= 1 Conv=0.40D-09 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.23D-01 Max=4.71D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.13D-02 Max=7.45D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.85D-02 Max=2.65D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.45D-03 Max=6.23D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.60D-03 Max=1.94D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.96D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.57D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.50D-05 Max=4.42D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 59 RMS=1.15D-05 Max=1.02D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.59D-06 Max=2.21D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=5.79D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.03D-07 Max=7.18D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.87D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.88D-09 Max=3.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 108.15 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 -- -1.16873 -1.10168 -1.08055 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74769 -0.71677 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56142 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48165 -0.45781 -0.44368 -0.43622 -0.42761 Alpha occ. eigenvalues -- -0.40141 -0.38038 -0.34387 -0.31283 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03063 0.04074 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15607 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20568 0.20984 0.21087 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27921 0.28861 Alpha virt. eigenvalues -- 0.29450 0.29985 0.33105 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055081 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259818 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795444 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142628 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069745 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221165 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.821411 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858729 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839411 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.543524 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089035 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856682 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845512 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852235 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852415 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.823305 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.638818 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.801825 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.633215 Mulliken charges: 1 1 C -0.055081 2 C -0.259818 3 C 0.204556 4 C -0.142628 5 C -0.069745 6 C -0.221165 7 H 0.178589 8 H 0.141271 9 H 0.160589 10 C -0.543524 11 C -0.089035 12 H 0.143318 13 H 0.154488 14 H 0.147765 15 H 0.147585 16 H 0.176695 17 O -0.638818 18 S 1.198175 19 O -0.633215 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086190 2 C -0.099230 3 C 0.204556 4 C -0.142628 5 C 0.073573 6 C -0.066677 10 C -0.188240 11 C 0.206315 17 O -0.638818 18 S 1.198175 19 O -0.633215 APT charges: 1 1 C 0.118663 2 C -0.407863 3 C 0.489073 4 C -0.430297 5 C 0.039254 6 C -0.439074 7 H 0.186827 8 H 0.172897 9 H 0.183928 10 C -0.885702 11 C 0.039589 12 H 0.161250 13 H 0.201011 14 H 0.185717 15 H 0.129405 16 H 0.227709 17 O -0.536307 18 S 1.399892 19 O -0.835995 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.291560 2 C -0.223935 3 C 0.489073 4 C -0.430297 5 C 0.200504 6 C -0.238063 10 C -0.471166 11 C 0.354710 17 O -0.536307 18 S 1.399892 19 O -0.835995 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8209 Y= 0.5586 Z= -0.3800 Tot= 2.9007 N-N= 3.373185897710D+02 E-N=-6.031539434790D+02 KE=-3.430475715023D+01 Exact polarizability: 159.996 -11.121 117.249 17.438 0.063 47.194 Approx polarizability: 127.287 -14.941 106.598 18.797 -1.833 37.931 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 --- -352.0870 -1.0730 -0.5256 -0.0512 0.2428 0.5336 Low frequencies --- 1.5441 66.1208 96.0374 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2820554 37.4135245 41.2645975 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 -- -352.0869 66.1208 96.0374 Red. masses -- 7.2573 7.5129 5.8481 Frc consts -- 0.5301 0.0194 0.0318 IR Inten -- 33.3963 3.0384 0.9188 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 -0.11 0.05 0.03 -0.22 -0.02 0.22 2 6 0.02 0.02 0.02 -0.04 0.01 -0.14 -0.18 -0.04 0.12 3 6 0.00 0.02 -0.06 -0.01 -0.03 -0.12 -0.06 -0.05 -0.09 4 6 0.02 -0.06 -0.06 -0.01 -0.01 -0.03 -0.02 -0.04 -0.13 5 6 0.05 -0.01 0.01 -0.10 0.03 0.16 0.01 -0.03 -0.17 6 6 0.01 -0.01 0.02 -0.16 0.06 0.21 -0.11 -0.02 0.03 7 1 -0.04 -0.06 0.07 -0.03 -0.11 -0.08 -0.01 -0.09 -0.17 8 1 0.00 0.00 0.03 -0.14 0.08 0.04 -0.34 -0.01 0.43 9 1 0.00 0.02 0.03 0.00 0.01 -0.29 -0.24 -0.04 0.21 10 6 0.20 0.08 -0.27 -0.02 -0.07 -0.13 -0.04 -0.07 -0.15 11 6 0.31 -0.10 -0.29 0.03 -0.04 -0.10 -0.04 -0.05 -0.03 12 1 0.05 -0.01 0.02 -0.12 0.04 0.27 0.11 -0.03 -0.33 13 1 0.00 0.03 0.05 -0.23 0.09 0.38 -0.11 0.00 0.04 14 1 0.39 -0.14 -0.47 0.01 -0.03 -0.07 -0.01 -0.05 -0.02 15 1 -0.02 -0.04 0.14 0.12 -0.06 -0.21 -0.12 -0.07 0.06 16 1 0.14 0.06 -0.26 -0.04 -0.07 -0.18 -0.05 -0.07 -0.18 17 8 -0.23 0.06 0.24 -0.04 -0.11 -0.24 0.18 0.11 0.17 18 16 -0.12 -0.04 0.11 0.13 -0.06 0.00 0.13 0.10 0.00 19 8 -0.02 0.05 0.02 0.12 0.22 0.34 0.09 -0.04 -0.03 4 5 6 A A A Frequencies -- 107.8112 158.3944 218.3427 Red. masses -- 4.9983 13.1302 5.5501 Frc consts -- 0.0342 0.1941 0.1559 IR Inten -- 3.9372 6.9543 38.8900 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 0.04 0.05 -0.05 0.08 0.02 -0.01 0.06 2 6 -0.13 -0.02 0.16 0.07 -0.05 0.03 0.03 0.05 0.09 3 6 -0.03 -0.08 0.08 0.10 -0.04 -0.05 0.05 0.10 -0.06 4 6 0.06 -0.06 0.06 0.11 -0.03 -0.01 -0.09 0.09 0.07 5 6 0.17 0.01 -0.11 0.11 -0.04 -0.02 -0.06 0.03 -0.03 6 6 0.14 0.07 -0.16 0.09 -0.05 0.04 0.03 -0.02 -0.10 7 1 0.06 -0.17 -0.05 0.17 -0.08 -0.15 0.15 0.08 -0.22 8 1 -0.11 0.09 0.08 0.01 -0.05 0.16 0.01 -0.05 0.16 9 1 -0.27 -0.04 0.32 0.07 -0.05 0.05 0.03 0.06 0.21 10 6 -0.03 -0.14 0.02 0.11 -0.04 -0.13 0.18 0.13 -0.32 11 6 0.07 -0.10 0.12 0.07 -0.03 0.05 -0.18 0.11 0.22 12 1 0.29 0.02 -0.22 0.12 -0.04 -0.06 -0.09 0.02 -0.07 13 1 0.24 0.12 -0.33 0.08 -0.04 0.04 0.08 -0.08 -0.25 14 1 0.11 -0.09 0.17 0.04 -0.01 0.14 -0.22 0.13 0.33 15 1 0.06 -0.16 0.12 0.11 -0.06 0.00 -0.12 0.06 0.13 16 1 -0.07 -0.15 -0.02 0.16 -0.04 -0.20 0.17 0.13 -0.37 17 8 -0.16 -0.04 -0.10 0.12 0.22 -0.12 -0.04 -0.13 0.09 18 16 -0.03 0.01 -0.06 -0.11 0.14 -0.18 0.01 -0.13 -0.06 19 8 0.03 0.25 0.04 -0.47 -0.23 0.49 0.04 0.00 0.08 7 8 9 A A A Frequencies -- 239.3031 291.8406 304.0415 Red. masses -- 3.7032 10.5524 10.8718 Frc consts -- 0.1249 0.5295 0.5921 IR Inten -- 8.3082 42.1533 109.5055 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.15 0.03 -0.01 -0.06 0.01 0.02 0.01 2 6 -0.12 0.00 0.18 0.00 0.00 -0.01 0.04 0.02 -0.05 3 6 -0.09 0.00 0.13 -0.05 0.02 0.06 -0.01 0.03 0.03 4 6 -0.08 -0.01 0.12 -0.01 0.02 -0.06 -0.04 0.01 -0.02 5 6 -0.12 -0.01 0.19 -0.03 0.00 -0.01 0.01 0.03 -0.07 6 6 0.03 -0.01 -0.12 -0.05 -0.02 0.06 -0.04 0.02 0.04 7 1 0.06 -0.04 -0.11 -0.02 0.23 -0.03 -0.02 0.30 -0.02 8 1 0.13 -0.01 -0.33 0.10 -0.02 -0.19 0.02 0.02 0.00 9 1 -0.22 0.00 0.38 0.04 0.00 -0.04 0.10 0.03 -0.16 10 6 0.00 0.00 -0.08 -0.09 0.06 0.18 -0.05 0.12 0.18 11 6 0.03 -0.02 -0.14 0.07 -0.05 -0.06 0.05 -0.07 0.01 12 1 -0.24 -0.01 0.42 -0.07 0.00 0.03 0.05 0.03 -0.16 13 1 0.10 0.00 -0.25 -0.12 -0.03 0.18 -0.08 0.00 0.11 14 1 0.06 -0.05 -0.28 0.23 -0.06 -0.18 0.19 -0.07 -0.04 15 1 0.06 0.05 -0.14 -0.05 -0.10 0.09 -0.14 -0.14 0.24 16 1 0.00 0.00 -0.16 -0.11 0.08 0.43 0.03 0.15 0.34 17 8 0.05 0.03 -0.01 0.26 0.00 0.39 -0.46 -0.19 0.20 18 16 0.08 0.04 -0.04 -0.08 -0.16 -0.30 0.25 0.13 -0.20 19 8 0.02 -0.06 0.02 0.00 0.31 0.11 -0.01 -0.22 0.09 10 11 12 A A A Frequencies -- 348.0546 419.6530 436.5778 Red. masses -- 2.7384 2.6537 2.5805 Frc consts -- 0.1955 0.2754 0.2898 IR Inten -- 15.6564 4.4634 8.3236 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.01 0.07 -0.09 -0.06 -0.08 -0.05 0.15 2 6 -0.03 -0.03 0.00 0.03 0.04 0.07 0.08 0.02 -0.13 3 6 -0.05 -0.01 -0.04 -0.06 0.15 0.03 -0.03 0.07 -0.01 4 6 -0.06 -0.02 -0.02 0.00 0.15 -0.06 -0.08 0.07 0.14 5 6 -0.04 0.01 0.00 -0.04 0.01 -0.08 -0.06 -0.01 0.05 6 6 -0.02 -0.01 -0.03 -0.03 -0.10 0.08 0.07 -0.05 -0.13 7 1 -0.14 0.46 0.00 0.06 -0.31 -0.04 -0.08 -0.15 0.11 8 1 -0.04 0.00 0.00 0.20 -0.14 -0.22 -0.21 -0.07 0.48 9 1 -0.04 -0.03 0.03 0.12 0.06 0.14 0.23 0.04 -0.29 10 6 0.03 0.24 0.01 -0.11 -0.08 -0.06 -0.08 -0.03 0.02 11 6 0.10 -0.21 0.11 0.13 -0.01 0.09 0.09 -0.01 -0.03 12 1 -0.05 0.01 0.03 -0.13 -0.02 -0.16 -0.08 -0.02 -0.02 13 1 -0.01 -0.01 -0.05 -0.14 -0.16 0.24 0.24 -0.07 -0.47 14 1 0.28 -0.14 0.30 0.36 0.04 0.22 0.20 -0.02 -0.09 15 1 0.06 -0.48 0.10 0.04 -0.28 0.13 0.11 -0.07 -0.06 16 1 0.21 0.29 0.20 -0.34 -0.14 -0.22 -0.13 -0.04 -0.13 17 8 0.05 0.04 -0.10 -0.01 0.00 -0.03 0.02 0.01 0.00 18 16 0.00 -0.01 0.02 0.00 0.01 0.01 0.01 0.00 -0.01 19 8 0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 13 14 15 A A A Frequencies -- 448.2950 489.4118 558.2202 Red. masses -- 2.8241 4.8026 6.7799 Frc consts -- 0.3344 0.6778 1.2448 IR Inten -- 7.6046 0.5119 1.3806 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 0.12 0.16 0.08 -0.25 -0.04 -0.13 2 6 0.02 0.02 -0.06 0.13 0.14 0.06 -0.12 0.33 -0.05 3 6 -0.09 -0.02 0.22 0.18 0.02 0.08 0.15 0.05 0.05 4 6 -0.10 -0.03 0.19 -0.15 -0.07 -0.10 0.16 0.02 0.06 5 6 0.07 -0.02 -0.14 -0.18 0.06 -0.07 0.03 -0.35 0.02 6 6 -0.07 0.01 0.08 -0.17 0.08 -0.11 -0.24 -0.08 -0.12 7 1 0.05 -0.02 -0.01 0.28 -0.36 0.13 0.15 -0.01 0.10 8 1 0.11 0.02 -0.24 0.18 0.03 0.17 -0.10 -0.22 -0.05 9 1 0.16 0.01 -0.39 0.03 0.11 0.03 -0.13 0.31 0.00 10 6 0.05 0.04 -0.07 0.14 -0.15 0.09 0.15 0.00 0.09 11 6 -0.03 -0.03 -0.02 -0.08 -0.20 -0.04 0.12 0.08 0.09 12 1 0.30 -0.01 -0.52 -0.11 0.08 0.03 0.01 -0.33 0.05 13 1 -0.08 0.03 0.12 -0.18 -0.08 -0.14 -0.18 0.17 -0.07 14 1 0.05 -0.09 -0.29 0.11 -0.16 0.07 0.07 0.09 0.12 15 1 -0.07 0.08 0.05 -0.15 -0.41 0.00 0.14 0.10 0.08 16 1 0.14 0.05 -0.26 -0.03 -0.20 -0.05 0.13 0.00 0.11 17 8 0.04 0.02 -0.04 0.02 0.02 -0.01 0.00 0.01 -0.01 18 16 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 19 8 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 16 17 18 A A A Frequencies -- 707.6108 712.7239 747.5555 Red. masses -- 1.4279 1.7184 1.1256 Frc consts -- 0.4212 0.5143 0.3706 IR Inten -- 21.3321 0.7510 7.5524 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 -0.03 0.00 0.05 0.00 0.00 -0.01 2 6 0.01 0.00 -0.03 0.00 -0.01 0.00 0.00 -0.01 -0.01 3 6 -0.05 -0.01 0.10 -0.07 -0.01 0.16 -0.03 0.00 0.05 4 6 0.05 -0.01 -0.11 0.07 0.00 -0.13 0.02 -0.01 -0.05 5 6 0.01 0.00 0.02 -0.02 0.00 0.03 0.01 0.00 -0.01 6 6 0.03 0.00 -0.04 0.01 0.00 -0.03 0.01 0.00 -0.01 7 1 0.02 -0.03 0.01 0.23 0.07 -0.28 -0.29 -0.19 0.47 8 1 -0.08 0.01 0.14 0.06 0.01 -0.13 -0.05 0.00 0.09 9 1 0.05 -0.01 -0.13 0.23 -0.01 -0.49 -0.04 -0.01 0.08 10 6 0.01 0.01 -0.01 0.02 0.01 -0.05 0.00 0.04 0.04 11 6 -0.03 0.02 0.07 0.01 0.01 -0.02 0.00 0.00 -0.01 12 1 -0.17 0.00 0.37 -0.04 0.00 0.09 -0.05 0.00 0.10 13 1 -0.02 0.01 0.08 0.10 0.00 -0.21 -0.05 0.01 0.10 14 1 0.31 -0.08 -0.43 -0.23 0.11 0.45 -0.15 0.05 0.24 15 1 -0.40 0.08 0.52 0.20 -0.09 -0.27 0.13 -0.04 -0.18 16 1 0.05 0.02 -0.14 -0.10 -0.02 0.15 0.28 0.09 -0.62 17 8 0.01 0.00 -0.03 -0.01 -0.01 0.02 0.00 -0.01 0.01 18 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 813.7935 822.3843 855.4438 Red. masses -- 1.2856 5.2283 2.8848 Frc consts -- 0.5016 2.0834 1.2438 IR Inten -- 51.6610 5.3926 28.7864 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.03 -0.21 -0.22 -0.12 0.04 0.04 0.02 2 6 -0.04 0.01 0.05 -0.09 0.19 -0.07 0.06 0.14 0.04 3 6 0.03 0.00 -0.05 0.09 0.04 0.07 -0.07 0.11 -0.04 4 6 0.01 0.00 -0.05 -0.11 -0.02 -0.04 -0.01 -0.13 -0.02 5 6 -0.03 0.02 0.06 0.03 0.22 -0.01 0.11 -0.10 0.05 6 6 0.00 -0.01 0.07 0.29 -0.09 0.12 0.05 -0.01 0.02 7 1 -0.15 -0.08 0.24 0.34 -0.16 -0.01 -0.10 -0.18 0.15 8 1 0.21 0.00 -0.47 -0.33 -0.12 0.01 0.12 -0.05 0.04 9 1 0.11 0.01 -0.21 0.00 0.21 0.10 0.17 0.16 0.04 10 6 0.01 -0.01 0.03 0.14 -0.01 0.06 -0.11 0.09 -0.04 11 6 -0.02 0.01 0.01 -0.11 -0.10 -0.07 -0.07 -0.12 -0.01 12 1 0.14 0.01 -0.29 -0.14 0.17 0.01 0.18 -0.08 0.14 13 1 0.30 0.00 -0.53 0.19 0.03 0.31 0.08 0.11 0.05 14 1 0.09 -0.01 -0.08 -0.08 -0.06 0.07 -0.50 -0.13 0.03 15 1 -0.15 -0.02 0.17 -0.09 -0.25 -0.12 -0.13 0.14 0.11 16 1 0.11 0.01 -0.15 -0.04 -0.06 0.08 -0.56 -0.04 0.05 17 8 0.00 0.01 -0.01 0.00 0.00 0.01 -0.03 0.12 -0.03 18 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.03 19 8 0.01 0.00 0.00 0.00 0.00 0.00 0.08 -0.04 0.02 22 23 24 A A A Frequencies -- 893.2940 897.8395 945.4802 Red. masses -- 4.4713 1.5983 1.5381 Frc consts -- 2.1022 0.7591 0.8101 IR Inten -- 84.4582 16.0952 6.3000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.00 0.03 0.00 -0.07 -0.03 -0.02 0.01 2 6 -0.06 -0.12 0.03 0.04 -0.04 -0.11 -0.02 -0.10 -0.03 3 6 0.02 -0.05 0.01 -0.04 -0.01 0.08 0.03 0.02 -0.02 4 6 -0.04 0.06 0.05 0.03 0.00 -0.06 0.02 0.00 0.01 5 6 -0.06 0.09 -0.07 -0.04 0.00 0.07 -0.03 0.04 -0.05 6 6 -0.01 0.00 -0.07 -0.04 0.00 0.06 -0.04 0.02 0.00 7 1 -0.14 -0.12 0.31 0.15 -0.07 -0.06 0.46 -0.40 0.05 8 1 -0.08 0.06 -0.08 -0.20 0.03 0.33 -0.02 0.06 -0.18 9 1 0.02 -0.13 -0.33 -0.31 -0.04 0.53 -0.08 -0.09 0.02 10 6 0.10 -0.08 0.04 0.02 0.01 0.00 0.05 0.11 0.05 11 6 0.06 0.11 0.02 0.00 0.03 0.00 0.06 -0.04 0.06 12 1 -0.25 0.07 0.09 0.22 0.00 -0.42 -0.10 0.04 0.12 13 1 -0.21 -0.10 0.25 0.16 0.01 -0.32 -0.01 -0.03 -0.11 14 1 -0.05 0.17 0.30 0.03 0.06 0.10 -0.24 -0.12 -0.20 15 1 -0.05 0.10 0.16 -0.08 -0.04 0.08 0.17 0.38 -0.02 16 1 0.03 -0.09 0.35 -0.10 -0.02 0.02 -0.42 -0.05 -0.18 17 8 -0.10 0.29 -0.03 -0.02 0.05 -0.01 0.01 -0.02 0.00 18 16 -0.01 -0.09 -0.05 0.00 -0.02 -0.01 0.00 0.01 0.00 19 8 0.19 -0.09 0.06 0.04 -0.02 0.01 -0.01 0.01 0.00 25 26 27 A A A Frequencies -- 955.6368 962.5819 985.6943 Red. masses -- 1.5446 1.5123 1.6817 Frc consts -- 0.8311 0.8256 0.9627 IR Inten -- 3.0142 1.4687 3.7787 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 -0.03 0.02 0.07 0.07 0.00 -0.14 2 6 -0.04 -0.08 0.03 0.03 -0.02 -0.07 -0.05 -0.01 0.09 3 6 0.03 0.01 -0.03 0.00 0.00 0.01 0.01 0.00 -0.02 4 6 -0.03 0.01 0.01 -0.03 0.01 0.04 -0.01 0.00 0.02 5 6 0.03 -0.08 0.07 0.09 -0.04 -0.10 0.04 -0.01 -0.07 6 6 0.03 0.02 -0.05 -0.02 0.00 0.07 -0.06 0.00 0.12 7 1 0.26 -0.27 0.07 0.07 -0.01 -0.05 -0.01 -0.05 0.07 8 1 -0.10 0.11 0.01 0.15 0.04 -0.34 -0.30 0.01 0.57 9 1 0.04 -0.08 -0.23 -0.20 -0.02 0.32 0.18 -0.01 -0.38 10 6 0.02 0.08 0.03 0.00 0.01 0.00 0.01 0.01 0.00 11 6 -0.06 0.06 -0.07 -0.04 0.04 -0.05 -0.01 0.01 -0.01 12 1 0.21 -0.06 -0.16 -0.23 -0.03 0.55 -0.13 -0.01 0.27 13 1 -0.10 0.15 0.28 0.18 0.08 -0.28 0.23 0.02 -0.43 14 1 0.34 0.14 0.21 0.20 0.10 0.17 0.04 0.01 0.01 15 1 -0.21 -0.45 0.03 -0.08 -0.31 -0.06 -0.01 -0.05 -0.02 16 1 -0.31 -0.04 -0.12 -0.04 -0.01 0.00 -0.06 -0.01 0.02 17 8 0.01 -0.02 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 18 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 19 8 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 28 29 30 A A A Frequencies -- 1040.5409 1058.0342 1106.3741 Red. masses -- 1.3834 1.2668 1.7929 Frc consts -- 0.8825 0.8355 1.2930 IR Inten -- 122.4417 19.9137 4.0107 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.04 0.16 0.02 2 6 0.01 -0.01 -0.02 0.00 0.00 0.00 -0.03 0.06 -0.01 3 6 -0.02 0.00 0.04 0.00 0.00 -0.01 -0.01 -0.04 -0.01 4 6 0.00 0.00 0.00 -0.01 0.00 0.04 -0.02 0.03 -0.01 5 6 -0.01 0.01 -0.01 -0.01 0.02 -0.01 -0.01 -0.06 0.00 6 6 0.00 -0.01 0.00 -0.01 0.00 0.00 0.10 -0.13 0.05 7 1 -0.43 -0.20 0.55 0.11 0.06 -0.15 0.06 -0.02 -0.02 8 1 -0.01 0.02 -0.03 0.00 -0.01 0.00 -0.07 0.29 -0.03 9 1 -0.07 -0.02 0.07 0.01 0.00 0.01 -0.53 -0.07 -0.28 10 6 0.08 0.01 -0.09 -0.02 -0.01 0.03 0.00 0.02 0.01 11 6 0.01 0.02 -0.01 0.08 -0.01 -0.09 0.01 -0.01 0.01 12 1 -0.04 0.01 0.01 -0.03 0.01 0.02 -0.49 -0.18 -0.27 13 1 -0.01 -0.02 0.00 -0.01 -0.04 -0.02 0.04 -0.34 0.02 14 1 -0.06 0.04 0.11 -0.38 0.10 0.47 -0.05 -0.02 -0.02 15 1 -0.07 0.02 0.10 -0.43 0.16 0.56 0.02 0.05 0.01 16 1 -0.31 -0.08 0.54 0.11 0.02 -0.13 -0.05 0.00 -0.05 17 8 0.03 -0.05 -0.01 0.02 -0.03 -0.02 0.00 0.00 0.00 18 16 0.03 0.02 0.00 0.01 0.00 0.01 0.00 0.00 0.00 19 8 -0.07 0.03 -0.02 -0.04 0.02 -0.01 -0.01 0.00 0.00 31 32 33 A A A Frequencies -- 1166.9206 1178.4944 1194.4440 Red. masses -- 1.3702 11.5276 1.0587 Frc consts -- 1.0993 9.4328 0.8900 IR Inten -- 12.0111 266.8000 1.8214 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 2 6 0.01 -0.07 0.00 0.00 0.01 0.00 -0.02 0.00 -0.01 3 6 0.02 0.08 0.02 -0.01 -0.02 -0.01 0.01 0.04 0.01 4 6 -0.05 0.06 -0.04 0.00 -0.04 -0.01 0.03 -0.03 0.01 5 6 0.01 -0.07 0.01 0.00 0.04 0.00 -0.01 -0.01 -0.01 6 6 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 1 -0.04 0.05 -0.01 0.11 0.12 -0.20 -0.03 0.03 -0.01 8 1 -0.34 0.45 -0.17 0.13 -0.19 0.07 -0.36 0.48 -0.18 9 1 0.29 0.02 0.15 -0.11 -0.02 -0.07 0.24 0.08 0.12 10 6 0.01 -0.05 0.00 -0.01 0.00 0.04 0.00 -0.01 0.00 11 6 0.00 -0.05 0.01 -0.04 0.05 0.06 -0.01 0.00 0.00 12 1 -0.28 -0.13 -0.15 0.18 0.07 0.10 0.27 0.05 0.14 13 1 0.13 0.53 0.07 -0.05 -0.21 -0.03 -0.14 -0.63 -0.08 14 1 -0.16 -0.07 -0.08 0.18 0.02 -0.14 0.03 0.00 0.01 15 1 0.02 0.05 -0.01 0.19 -0.09 -0.24 0.00 -0.04 -0.01 16 1 0.18 0.01 0.07 -0.03 -0.01 -0.25 0.02 0.01 0.00 17 8 0.00 0.01 0.00 -0.11 0.30 0.01 0.00 0.00 0.00 18 16 0.01 -0.01 0.00 0.29 -0.24 0.07 0.00 0.00 0.00 19 8 -0.02 0.01 -0.01 -0.47 0.18 -0.16 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1271.4461 1301.9138 1322.5741 Red. masses -- 1.3234 1.1477 1.2029 Frc consts -- 1.2604 1.1461 1.2397 IR Inten -- 1.0044 27.1139 23.0367 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 0.00 -0.04 0.00 0.02 0.02 0.01 2 6 -0.01 0.03 -0.01 0.03 0.02 0.01 0.02 0.04 0.01 3 6 -0.04 -0.10 -0.03 0.05 -0.03 0.02 -0.03 -0.06 -0.02 4 6 0.06 -0.07 0.04 0.03 -0.04 0.02 -0.04 -0.03 -0.02 5 6 0.00 0.03 0.00 -0.03 0.03 -0.02 -0.04 0.00 -0.02 6 6 -0.01 0.02 0.00 -0.01 0.00 -0.01 0.01 -0.06 0.01 7 1 0.11 -0.13 0.01 -0.33 0.51 -0.10 0.11 -0.16 0.02 8 1 0.05 -0.05 0.03 -0.13 0.15 -0.06 -0.08 0.14 -0.04 9 1 0.60 0.19 0.30 -0.06 -0.01 -0.03 0.07 0.05 0.04 10 6 -0.01 0.03 0.00 0.03 0.00 0.01 -0.02 0.02 0.00 11 6 -0.01 0.03 -0.01 0.00 0.01 -0.01 -0.01 -0.01 -0.01 12 1 -0.57 -0.11 -0.29 -0.12 0.00 -0.06 0.21 0.05 0.11 13 1 -0.03 -0.08 -0.02 0.02 0.16 0.01 0.08 0.23 0.04 14 1 0.10 0.04 0.03 0.15 0.04 0.09 0.52 0.14 0.33 15 1 -0.01 -0.08 -0.01 0.01 0.09 0.01 0.12 0.61 -0.01 16 1 -0.05 0.01 0.00 -0.57 -0.16 -0.36 0.10 0.04 0.07 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1359.6768 1382.1666 1448.0944 Red. masses -- 1.9052 1.9547 6.5199 Frc consts -- 2.0752 2.2001 8.0553 IR Inten -- 7.1988 14.5633 16.7421 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 -0.02 -0.01 0.14 -0.01 0.00 0.19 0.00 2 6 -0.08 -0.09 -0.04 -0.06 -0.01 -0.03 -0.18 -0.15 -0.09 3 6 0.04 0.09 0.03 -0.04 -0.09 -0.02 0.11 0.35 0.06 4 6 -0.08 0.06 -0.05 -0.07 0.07 -0.03 0.25 -0.28 0.12 5 6 0.10 -0.06 0.05 -0.05 -0.02 -0.03 -0.22 0.06 -0.12 6 6 0.03 0.07 0.01 0.04 -0.14 0.02 0.07 -0.18 0.03 7 1 -0.13 0.23 -0.02 -0.04 0.17 -0.03 -0.06 0.04 0.00 8 1 0.28 -0.36 0.14 0.14 -0.09 0.07 0.29 -0.25 0.14 9 1 0.21 0.01 0.11 0.45 0.13 0.22 0.07 -0.02 0.04 10 6 0.06 -0.04 0.02 0.08 -0.02 0.04 -0.05 -0.02 -0.03 11 6 -0.04 -0.07 -0.01 0.06 0.05 0.03 -0.05 0.01 -0.02 12 1 -0.13 -0.09 -0.06 0.48 0.10 0.25 0.02 0.05 0.02 13 1 -0.08 -0.42 -0.04 0.09 0.15 0.05 0.15 0.39 0.08 14 1 0.27 0.03 0.20 -0.29 -0.03 -0.17 0.22 0.02 0.09 15 1 0.06 0.45 -0.02 0.01 -0.20 0.02 -0.02 -0.12 -0.02 16 1 -0.11 -0.07 -0.09 -0.24 -0.10 -0.15 0.22 0.09 0.10 17 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1572.5998 1651.0105 1658.7357 Red. masses -- 8.3325 9.6257 9.8553 Frc consts -- 12.1412 15.4591 15.9762 IR Inten -- 140.4054 98.5965 18.0458 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.04 0.05 -0.05 0.00 -0.02 0.35 -0.24 0.17 2 6 -0.17 0.03 -0.08 -0.03 -0.02 -0.01 -0.32 0.13 -0.16 3 6 0.31 -0.25 0.13 0.44 -0.10 0.19 -0.21 0.05 -0.09 4 6 0.24 0.39 0.09 -0.37 -0.26 -0.15 -0.06 -0.09 -0.02 5 6 -0.15 -0.09 -0.07 -0.04 -0.08 -0.02 -0.25 -0.26 -0.13 6 6 0.07 0.07 0.03 0.10 0.12 0.05 0.20 0.37 0.10 7 1 -0.15 -0.18 0.13 -0.15 -0.14 -0.05 0.10 0.07 0.04 8 1 0.09 -0.02 0.04 0.05 -0.10 0.02 0.19 0.03 0.10 9 1 0.21 0.11 0.09 0.11 0.02 0.05 -0.09 0.16 -0.03 10 6 -0.20 0.14 -0.14 -0.32 0.12 -0.15 0.18 -0.06 0.08 11 6 -0.15 -0.24 -0.11 0.25 0.26 0.11 0.08 0.08 0.03 12 1 0.22 0.01 0.10 -0.07 -0.08 -0.02 -0.01 -0.18 0.00 13 1 0.07 0.08 0.03 0.06 -0.09 0.03 0.17 0.10 0.09 14 1 -0.07 -0.18 0.02 -0.08 0.16 -0.08 0.00 0.05 -0.02 15 1 -0.22 0.06 0.05 0.19 -0.07 0.08 0.06 -0.02 0.03 16 1 -0.14 0.10 0.06 0.00 0.18 0.04 0.00 -0.09 -0.03 17 8 -0.04 0.05 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 18 16 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1734.2545 2707.7595 2709.9095 Red. masses -- 9.6141 1.0962 1.0939 Frc consts -- 17.0367 4.7355 4.7331 IR Inten -- 48.7137 34.7421 63.6945 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 -0.14 0.18 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.39 0.07 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 0.02 0.05 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 0.25 0.17 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.28 -0.28 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 0.01 0.01 0.07 0.06 0.07 0.49 0.40 0.53 8 1 -0.02 0.27 -0.01 0.00 0.00 0.00 0.01 0.01 0.01 9 1 0.04 0.18 0.02 0.00 -0.01 0.00 0.01 -0.05 0.01 10 6 -0.02 0.01 -0.01 0.00 -0.01 -0.01 -0.03 -0.07 -0.04 11 6 0.01 0.02 0.01 0.05 -0.05 0.05 -0.01 0.01 -0.01 12 1 -0.11 0.14 -0.05 0.01 -0.05 0.00 0.00 0.00 0.00 13 1 -0.09 0.25 -0.04 -0.01 0.00 -0.01 0.00 0.00 0.00 14 1 -0.01 0.02 0.00 -0.03 0.59 -0.14 0.00 -0.09 0.02 15 1 0.01 0.01 -0.01 -0.59 0.08 -0.49 0.08 -0.01 0.07 16 1 0.00 0.02 0.00 -0.02 0.08 0.00 -0.16 0.52 -0.03 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2743.8971 2746.8362 2756.4952 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7557 4.7993 IR Inten -- 62.5592 50.1993 71.7919 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.01 -0.04 -0.03 -0.02 -0.02 -0.02 -0.01 2 6 0.01 -0.02 0.00 -0.01 0.02 0.00 0.01 -0.06 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.05 0.00 0.01 -0.05 0.00 0.00 -0.01 0.00 6 6 -0.02 0.01 -0.01 -0.01 -0.01 0.00 0.03 -0.01 0.02 7 1 0.02 0.01 0.02 -0.02 -0.01 -0.02 0.06 0.06 0.07 8 1 -0.35 -0.33 -0.17 0.45 0.43 0.23 0.25 0.23 0.12 9 1 -0.07 0.34 -0.04 0.08 -0.35 0.04 -0.17 0.75 -0.08 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 1 -0.12 0.67 -0.06 -0.11 0.62 -0.06 -0.02 0.11 -0.01 13 1 0.32 -0.09 0.16 0.06 -0.02 0.03 -0.40 0.12 -0.20 14 1 0.00 0.01 0.00 0.00 -0.03 0.01 0.01 -0.08 0.02 15 1 -0.04 0.01 -0.03 -0.04 0.01 -0.04 -0.05 0.01 -0.04 16 1 -0.01 0.02 0.00 0.00 0.00 0.00 0.02 -0.10 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2761.2197 2765.5639 2775.9936 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7463 4.8425 4.7895 IR Inten -- 225.1113 209.5817 111.9059 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 -0.02 -0.01 -0.01 -0.01 -0.01 0.00 2 6 0.00 -0.01 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.01 0.00 6 6 -0.01 0.00 -0.01 -0.05 0.01 -0.03 -0.01 0.00 0.00 7 1 -0.03 -0.03 -0.04 0.09 0.09 0.10 -0.29 -0.28 -0.33 8 1 0.13 0.13 0.07 0.22 0.21 0.11 0.08 0.08 0.04 9 1 -0.04 0.19 -0.02 -0.05 0.25 -0.03 -0.04 0.17 -0.02 10 6 0.00 -0.01 0.00 -0.01 0.01 -0.01 0.04 -0.04 0.03 11 6 -0.03 -0.05 -0.01 0.01 0.01 0.00 0.01 0.01 0.00 12 1 0.01 -0.04 0.00 0.05 -0.30 0.03 0.01 -0.08 0.01 13 1 0.18 -0.05 0.09 0.65 -0.19 0.33 0.11 -0.03 0.05 14 1 -0.07 0.70 -0.19 0.02 -0.21 0.06 0.02 -0.17 0.05 15 1 0.44 -0.10 0.37 -0.13 0.03 -0.11 -0.10 0.02 -0.09 16 1 -0.03 0.11 0.00 0.06 -0.23 0.00 -0.19 0.76 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 16 and mass 31.97207 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.221032612.280003048.80428 X 0.99981 0.00227 0.01922 Y -0.00237 0.99999 0.00493 Z -0.01921 -0.00497 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09654 0.03316 0.02841 Rotational constants (GHZ): 2.01148 0.69087 0.59195 1 imaginary frequencies ignored. Zero-point vibrational energy 346301.5 (Joules/Mol) 82.76806 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.13 138.18 155.12 227.89 314.15 (Kelvin) 344.30 419.89 437.45 500.77 603.79 628.14 645.00 704.15 803.15 1018.09 1025.45 1075.56 1170.87 1183.23 1230.79 1285.25 1291.79 1360.33 1374.95 1384.94 1418.19 1497.10 1522.27 1591.82 1678.94 1695.59 1718.54 1829.33 1873.16 1902.89 1956.27 1988.63 2083.48 2262.62 2375.43 2386.55 2495.20 3895.86 3898.95 3947.85 3952.08 3965.98 3972.77 3979.02 3994.03 Zero-point correction= 0.131899 (Hartree/Particle) Thermal correction to Energy= 0.142126 Thermal correction to Enthalpy= 0.143070 Thermal correction to Gibbs Free Energy= 0.095807 Sum of electronic and zero-point Energies= 0.128172 Sum of electronic and thermal Energies= 0.138398 Sum of electronic and thermal Enthalpies= 0.139342 Sum of electronic and thermal Free Energies= 0.092079 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.185 38.223 99.475 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.348 Vibrational 87.408 32.261 27.862 Vibration 1 0.598 1.970 4.266 Vibration 2 0.603 1.952 3.533 Vibration 3 0.606 1.943 3.308 Vibration 4 0.621 1.893 2.569 Vibration 5 0.646 1.813 1.973 Vibration 6 0.657 1.780 1.808 Vibration 7 0.687 1.689 1.463 Vibration 8 0.695 1.666 1.395 Vibration 9 0.726 1.579 1.175 Vibration 10 0.782 1.428 0.893 Vibration 11 0.797 1.390 0.837 Vibration 12 0.807 1.365 0.801 Vibration 13 0.845 1.274 0.685 Vibration 14 0.914 1.122 0.527 Q Log10(Q) Ln(Q) Total Bot 0.855385D-44 -44.067838 -101.469947 Total V=0 0.399481D+17 16.601496 38.226357 Vib (Bot) 0.104418D-57 -57.981223 -133.506700 Vib (Bot) 1 0.312078D+01 0.494263 1.138083 Vib (Bot) 2 0.213856D+01 0.330122 0.760133 Vib (Bot) 3 0.190060D+01 0.278891 0.642171 Vib (Bot) 4 0.127697D+01 0.106181 0.244490 Vib (Bot) 5 0.906560D+00 -0.042603 -0.098098 Vib (Bot) 6 0.819643D+00 -0.086375 -0.198886 Vib (Bot) 7 0.654607D+00 -0.184019 -0.423720 Vib (Bot) 8 0.624066D+00 -0.204769 -0.471499 Vib (Bot) 9 0.530756D+00 -0.275105 -0.633453 Vib (Bot) 10 0.418527D+00 -0.378277 -0.871015 Vib (Bot) 11 0.397045D+00 -0.401160 -0.923706 Vib (Bot) 12 0.383061D+00 -0.416732 -0.959561 Vib (Bot) 13 0.338960D+00 -0.469851 -1.081873 Vib (Bot) 14 0.278907D+00 -0.554540 -1.276875 Vib (V=0) 0.487653D+03 2.688111 6.189604 Vib (V=0) 1 0.366058D+01 0.563550 1.297621 Vib (V=0) 2 0.269623D+01 0.430758 0.991856 Vib (V=0) 3 0.246527D+01 0.391865 0.902301 Vib (V=0) 4 0.187137D+01 0.272159 0.626670 Vib (V=0) 5 0.153530D+01 0.186194 0.428727 Vib (V=0) 6 0.146011D+01 0.164386 0.378513 Vib (V=0) 7 0.132372D+01 0.121795 0.280444 Vib (V=0) 8 0.129966D+01 0.113830 0.262104 Vib (V=0) 9 0.122918D+01 0.089615 0.206346 Vib (V=0) 10 0.115205D+01 0.061470 0.141540 Vib (V=0) 11 0.113847D+01 0.056322 0.129686 Vib (V=0) 12 0.112987D+01 0.053028 0.122102 Vib (V=0) 13 0.110406D+01 0.042994 0.098998 Vib (V=0) 14 0.107253D+01 0.030409 0.070019 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.956909D+06 5.980871 13.771464 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003257 0.000004580 -0.000001329 2 6 0.000004387 0.000000663 0.000002678 3 6 -0.000010690 0.000006641 -0.000006733 4 6 -0.000019227 -0.000019985 -0.000001472 5 6 0.000006503 0.000001726 0.000005719 6 6 -0.000001605 -0.000006364 -0.000001390 7 1 -0.000001194 -0.000001547 -0.000001191 8 1 0.000000134 0.000000015 -0.000000107 9 1 0.000000057 0.000000073 -0.000000254 10 6 0.000015939 0.000006722 -0.000002550 11 6 0.000036701 0.000002386 -0.000028001 12 1 -0.000000219 -0.000000114 0.000000194 13 1 0.000000111 0.000000009 0.000000029 14 1 -0.000004015 0.000003201 0.000005496 15 1 -0.000002571 -0.000000705 0.000006619 16 1 0.000000597 0.000001909 -0.000001505 17 8 -0.000017425 0.000027510 0.000014737 18 16 -0.000003330 -0.000026329 0.000007399 19 8 -0.000000895 -0.000000393 0.000001661 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036701 RMS 0.000010053 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000048243 RMS 0.000010230 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04928 0.00558 0.00718 0.00865 0.01095 Eigenvalues --- 0.01712 0.01973 0.02251 0.02277 0.02339 Eigenvalues --- 0.02621 0.02789 0.03048 0.03308 0.04260 Eigenvalues --- 0.04718 0.06361 0.07159 0.08028 0.08478 Eigenvalues --- 0.10303 0.10761 0.10943 0.11130 0.11242 Eigenvalues --- 0.11384 0.14280 0.14804 0.14990 0.16466 Eigenvalues --- 0.20333 0.24765 0.26095 0.26240 0.26409 Eigenvalues --- 0.26901 0.27405 0.27554 0.27993 0.28045 Eigenvalues --- 0.31117 0.40352 0.41659 0.43521 0.45664 Eigenvalues --- 0.49730 0.64043 0.64522 0.67268 0.71104 Eigenvalues --- 0.96953 Eigenvectors required to have negative eigenvalues: R17 D19 D17 D26 R18 1 -0.74598 0.32279 0.27504 -0.21010 0.16801 D29 A29 R7 R6 R9 1 -0.16623 -0.15397 0.12909 -0.11378 0.11298 Angle between quadratic step and forces= 99.73 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017688 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55918 0.00000 0.00000 -0.00001 -0.00001 2.55917 R2 2.73631 0.00000 0.00000 0.00002 0.00002 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76107 0.00000 0.00000 0.00002 0.00002 2.76110 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75780 -0.00002 0.00000 0.00005 0.00005 2.75785 R7 2.59247 0.00001 0.00000 -0.00006 -0.00006 2.59240 R8 2.75655 -0.00001 0.00000 0.00002 0.00002 2.75657 R9 2.58997 0.00001 0.00000 -0.00004 -0.00004 2.58993 R10 2.55903 0.00000 0.00000 -0.00001 -0.00001 2.55901 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.05051 0.00000 0.00000 -0.00002 -0.00002 2.05049 R14 2.04581 0.00000 0.00000 -0.00001 -0.00001 2.04580 R15 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R16 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R17 3.92541 -0.00003 0.00000 0.00062 0.00062 3.92602 R18 2.74758 0.00002 0.00000 -0.00005 -0.00005 2.74753 R19 2.69831 0.00000 0.00000 -0.00003 -0.00003 2.69828 A1 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05332 0.00000 0.00000 -0.00001 -0.00001 2.05331 A4 2.12248 0.00000 0.00000 0.00000 0.00000 2.12249 A5 2.11845 0.00000 0.00000 0.00001 0.00001 2.11846 A6 2.04208 0.00000 0.00000 -0.00001 -0.00001 2.04207 A7 2.05098 0.00000 0.00000 0.00000 0.00000 2.05097 A8 2.10302 0.00001 0.00000 0.00001 0.00001 2.10303 A9 2.12252 -0.00002 0.00000 0.00000 0.00000 2.12252 A10 2.06226 0.00001 0.00000 -0.00001 -0.00001 2.06225 A11 2.11015 -0.00003 0.00000 0.00001 0.00001 2.11016 A12 2.10298 0.00002 0.00000 0.00001 0.00001 2.10299 A13 2.12386 0.00000 0.00000 0.00000 0.00000 2.12387 A14 2.04203 0.00000 0.00000 -0.00001 -0.00001 2.04202 A15 2.11724 0.00000 0.00000 0.00000 0.00000 2.11725 A16 2.09758 0.00000 0.00000 0.00001 0.00001 2.09759 A17 2.05844 0.00000 0.00000 -0.00001 -0.00001 2.05843 A18 2.12716 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.14659 0.00000 0.00000 0.00005 0.00005 2.14664 A20 2.12634 0.00000 0.00000 0.00004 0.00004 2.12638 A21 1.94795 0.00000 0.00000 0.00003 0.00003 1.94797 A22 2.13119 0.00001 0.00000 0.00002 0.00002 2.13122 A23 2.16439 -0.00001 0.00000 -0.00001 -0.00001 2.16438 A24 1.67301 -0.00003 0.00000 0.00004 0.00004 1.67305 A25 1.97824 0.00000 0.00000 -0.00002 -0.00002 1.97823 A26 1.72882 0.00003 0.00000 0.00021 0.00021 1.72903 A27 1.43314 0.00000 0.00000 -0.00025 -0.00025 1.43289 A28 2.12829 -0.00005 0.00000 -0.00006 -0.00006 2.12823 A29 2.24688 0.00000 0.00000 0.00009 0.00009 2.24697 D1 0.02014 0.00000 0.00000 -0.00002 -0.00002 0.02013 D2 3.14135 0.00000 0.00000 -0.00001 -0.00001 3.14134 D3 -3.12233 0.00000 0.00000 -0.00001 -0.00001 -3.12234 D4 -0.00112 0.00000 0.00000 -0.00001 -0.00001 -0.00113 D5 -0.00488 0.00000 0.00000 0.00003 0.00003 -0.00484 D6 3.13477 0.00000 0.00000 0.00004 0.00004 3.13481 D7 3.13756 0.00000 0.00000 0.00003 0.00003 3.13759 D8 -0.00598 0.00000 0.00000 0.00004 0.00004 -0.00595 D9 -0.00999 0.00000 0.00000 -0.00006 -0.00006 -0.01004 D10 -3.02970 0.00001 0.00000 -0.00013 -0.00013 -3.02983 D11 -3.13205 0.00000 0.00000 -0.00006 -0.00006 -3.13211 D12 0.13143 0.00000 0.00000 -0.00014 -0.00014 0.13130 D13 -0.01418 0.00000 0.00000 0.00011 0.00011 -0.01407 D14 -3.02254 0.00000 0.00000 0.00005 0.00005 -3.02249 D15 3.00408 -0.00001 0.00000 0.00019 0.00019 3.00427 D16 -0.00428 0.00000 0.00000 0.00013 0.00013 -0.00415 D17 -2.77192 0.00000 0.00000 -0.00033 -0.00033 -2.77225 D18 -0.03363 0.00000 0.00000 0.00005 0.00005 -0.03359 D19 0.49664 0.00000 0.00000 -0.00041 -0.00041 0.49622 D20 -3.04826 0.00000 0.00000 -0.00003 -0.00003 -3.04830 D21 0.02963 0.00000 0.00000 -0.00010 -0.00010 0.02953 D22 -3.12313 0.00000 0.00000 -0.00009 -0.00009 -3.12322 D23 3.03856 0.00000 0.00000 -0.00004 -0.00004 3.03852 D24 -0.11420 0.00000 0.00000 -0.00003 -0.00003 -0.11423 D25 2.90357 -0.00001 0.00000 0.00023 0.00023 2.90380 D26 -0.39450 -0.00001 0.00000 0.00022 0.00022 -0.39428 D27 1.07894 -0.00002 0.00000 -0.00005 -0.00005 1.07889 D28 -0.10169 0.00000 0.00000 0.00017 0.00017 -0.10151 D29 2.88342 0.00000 0.00000 0.00017 0.00017 2.88359 D30 -1.92632 -0.00002 0.00000 -0.00011 -0.00011 -1.92643 D31 -0.02045 0.00000 0.00000 0.00003 0.00003 -0.02043 D32 3.12317 0.00000 0.00000 0.00002 0.00002 3.12319 D33 3.13279 0.00000 0.00000 0.00001 0.00001 3.13280 D34 -0.00678 0.00000 0.00000 0.00001 0.00001 -0.00677 D35 -0.98875 0.00001 0.00000 0.00029 0.00029 -0.98846 D36 3.13239 0.00000 0.00000 0.00021 0.00021 3.13261 D37 1.16853 0.00000 0.00000 0.00027 0.00027 1.16881 D38 -1.82018 0.00000 0.00000 -0.00024 -0.00024 -1.82041 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000825 0.001800 YES RMS Displacement 0.000177 0.001200 YES Predicted change in Energy= 9.416058D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3719 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3706 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0877 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0851 -DE/DX = 0.0 ! ! R14 R(10,16) 1.0826 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0838 -DE/DX = 0.0 ! ! R16 R(11,15) 1.0839 -DE/DX = 0.0 ! ! R17 R(11,17) 2.0772 -DE/DX = 0.0 ! ! R18 R(17,18) 1.454 -DE/DX = 0.0 ! ! R19 R(18,19) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8242 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5294 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6463 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6094 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3783 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0026 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5124 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4939 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.6114 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1587 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.9025 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.492 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6884 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9994 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.309 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1826 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.9397 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8776 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.9906 -DE/DX = 0.0 ! ! A20 A(3,10,16) 121.8303 -DE/DX = 0.0 ! ! A21 A(7,10,16) 111.6092 -DE/DX = 0.0 ! ! A22 A(4,11,14) 122.1083 -DE/DX = 0.0 ! ! A23 A(4,11,15) 124.0102 -DE/DX = 0.0 ! ! A24 A(4,11,17) 95.8562 -DE/DX = 0.0 ! ! A25 A(14,11,15) 113.345 -DE/DX = 0.0 ! ! A26 A(14,11,17) 99.054 -DE/DX = 0.0 ! ! A27 A(15,11,17) 82.1129 -DE/DX = 0.0 ! ! A28 A(11,17,18) 121.9423 -DE/DX = 0.0 ! ! A29 A(17,18,19) 128.7369 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.1542 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.986 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -178.8961 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0643 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2794 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.6088 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.769 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.3428 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.5723 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -173.5888 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.453 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 7.5305 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8126 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -173.179 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 172.121 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -0.2454 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -158.8193 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) -1.9271 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) 28.4551 -DE/DX = 0.0 ! ! D20 D(4,3,10,16) -174.6527 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.6978 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -178.9422 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 174.0968 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -6.5432 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) 166.3624 -DE/DX = 0.0 ! ! D26 D(3,4,11,15) -22.6034 -DE/DX = 0.0 ! ! D27 D(3,4,11,17) 61.8188 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) -5.8262 -DE/DX = 0.0 ! ! D29 D(5,4,11,15) 165.208 -DE/DX = 0.0 ! ! D30 D(5,4,11,17) -110.3699 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.172 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 178.9443 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.4955 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.3882 -DE/DX = 0.0 ! ! D35 D(4,11,17,18) -56.6511 -DE/DX = 0.0 ! ! D36 D(14,11,17,18) 179.473 -DE/DX = 0.0 ! ! D37 D(15,11,17,18) 66.9519 -DE/DX = 0.0 ! ! 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IT FLOURISHETH IN EVERY SOIL. MARTIN FARQUHAR TUPPER Job cpu time: 0 days 0 hours 0 minutes 37.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 13 19:49:14 2017.