Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5292. 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 16-Dec-2014 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jls12\3rd Yr Labs\3rdyearlab\Project\Onium\JLS_SCH33_F REQ.chk Default route: MaxDisk=10GB ----------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ----------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -0.07156 -1.64268 0.26541 H -0.98533 -2.12839 -0.08195 H 0.7951 -2.20694 -0.08394 H -0.06618 -1.54768 1.35266 C -1.38686 0.8833 0.26543 H -1.35119 1.9173 -0.08258 H -2.30878 0.41425 -0.08328 H -1.30686 0.83181 1.35268 C 1.45842 0.75935 0.26544 H 2.33603 0.21155 -0.0828 H 1.51315 1.79237 -0.083 H 1.37392 0.71547 1.35268 S 0.00001 0.00003 -0.52114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.071563 -1.642683 0.265411 2 1 0 -0.985334 -2.128394 -0.081948 3 1 0 0.795103 -2.206936 -0.083940 4 1 0 -0.066181 -1.547675 1.352659 5 6 0 -1.386860 0.883301 0.265434 6 1 0 -1.351192 1.917304 -0.082584 7 1 0 -2.308775 0.414252 -0.083280 8 1 0 -1.306859 0.831805 1.352677 9 6 0 1.458420 0.759348 0.265440 10 1 0 2.336034 0.211552 -0.082804 11 1 0 1.513151 1.792369 -0.083002 12 1 0 1.373916 0.715471 1.352676 13 16 0 0.000010 0.000028 -0.521135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091582 0.000000 3 H 1.091576 1.782170 0.000000 4 H 1.091404 1.800048 1.800070 0.000000 5 C 2.847912 3.058137 3.799025 2.972523 0.000000 6 H 3.798955 4.062207 4.649295 3.964499 1.091582 7 H 3.059033 2.866452 4.062596 3.307613 1.091575 8 H 2.971733 3.305194 3.964349 2.683506 1.091398 9 C 2.847912 3.798903 3.059558 2.971331 2.847979 10 H 3.058752 4.062860 2.867674 3.305461 3.799007 11 H 3.798986 4.649173 4.063254 3.963749 3.059065 12 H 2.971943 3.963808 3.307469 2.682482 2.971893 13 S 1.822711 2.386204 2.386211 2.431228 1.822710 6 7 8 9 10 6 H 0.000000 7 H 1.782170 0.000000 8 H 1.800069 1.800044 0.000000 9 C 3.058742 3.799007 2.972222 0.000000 10 H 4.062662 4.649230 3.964340 1.091586 0.000000 11 H 2.867066 4.062798 3.307010 1.091577 1.782167 12 H 3.306144 3.964204 2.683298 1.091397 1.800058 13 S 2.386215 2.386166 2.431241 1.822698 2.386186 11 12 13 11 H 0.000000 12 H 1.800074 0.000000 13 S 2.386219 2.431182 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.071187 1.642699 0.265411 2 1 0 0.984847 2.128619 -0.081948 3 1 0 -0.795608 2.206754 -0.083940 4 1 0 0.065827 1.547690 1.352659 5 6 0 1.387062 -0.882984 0.265434 6 1 0 1.351631 -1.916995 -0.082584 7 1 0 2.308870 -0.413724 -0.083280 8 1 0 1.307049 -0.831506 1.352677 9 6 0 -1.458246 -0.759682 0.265440 10 1 0 -2.335985 -0.212087 -0.082804 11 1 0 -1.512741 -1.792715 -0.083002 12 1 0 -1.373752 -0.715785 1.352676 13 16 0 -0.000010 -0.000028 -0.521135 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9069105 5.9066242 3.6660471 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9347414660 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 4.30D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18962804. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.683274360 A.U. after 12 cycles NFock= 12 Conv=0.17D-08 -V/T= 2.0050 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 109 NBasis= 109 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 109 NOA= 21 NOB= 21 NVA= 88 NVB= 88 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 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=1111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=18909053. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 4.40D-15 2.38D-09 XBig12= 3.65D+01 2.69D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 4.40D-15 2.38D-09 XBig12= 2.24D+00 7.25D-01. 39 vectors produced by pass 2 Test12= 4.40D-15 2.38D-09 XBig12= 6.29D-02 6.44D-02. 39 vectors produced by pass 3 Test12= 4.40D-15 2.38D-09 XBig12= 1.11D-04 2.00D-03. 39 vectors produced by pass 4 Test12= 4.40D-15 2.38D-09 XBig12= 1.02D-07 6.93D-05. 7 vectors produced by pass 5 Test12= 4.40D-15 2.38D-09 XBig12= 5.33D-11 1.60D-06. 3 vectors produced by pass 6 Test12= 4.40D-15 2.38D-09 XBig12= 2.79D-14 3.62D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 205 with 42 vectors. Isotropic polarizability for W= 0.000000 47.91 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) 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) (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) (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) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -89.16708 -10.41827 -10.41827 -10.41826 -8.22560 Alpha occ. eigenvalues -- -6.18821 -6.18821 -6.18209 -1.06904 -0.92092 Alpha occ. eigenvalues -- -0.92091 -0.81207 -0.66851 -0.66215 -0.66214 Alpha occ. eigenvalues -- -0.62221 -0.62220 -0.60269 -0.58061 -0.58061 Alpha occ. eigenvalues -- -0.51512 Alpha virt. eigenvalues -- -0.17627 -0.17626 -0.13431 -0.09933 -0.05808 Alpha virt. eigenvalues -- -0.05807 -0.05751 -0.02778 -0.02774 -0.00498 Alpha virt. eigenvalues -- -0.00489 0.01358 0.16087 0.17615 0.17616 Alpha virt. eigenvalues -- 0.23367 0.23369 0.25269 0.37266 0.39645 Alpha virt. eigenvalues -- 0.39645 0.45544 0.48791 0.48797 0.56395 Alpha virt. eigenvalues -- 0.58595 0.59305 0.59314 0.65038 0.65039 Alpha virt. eigenvalues -- 0.65521 0.66938 0.71067 0.71071 0.71729 Alpha virt. eigenvalues -- 0.71732 0.71841 0.80387 0.80387 1.09277 Alpha virt. eigenvalues -- 1.10794 1.10798 1.21618 1.24091 1.24093 Alpha virt. eigenvalues -- 1.31730 1.31730 1.39903 1.74934 1.81890 Alpha virt. eigenvalues -- 1.81892 1.82559 1.82575 1.84391 1.84393 Alpha virt. eigenvalues -- 1.87309 1.87309 1.89732 1.91310 1.91311 Alpha virt. eigenvalues -- 2.14996 2.14998 2.15223 2.15333 2.16387 Alpha virt. eigenvalues -- 2.16388 2.38462 2.42225 2.42227 2.59525 Alpha virt. eigenvalues -- 2.59527 2.62131 2.63302 2.63884 2.63885 Alpha virt. eigenvalues -- 2.93729 2.99010 2.99010 3.18695 3.20244 Alpha virt. eigenvalues -- 3.20246 3.21844 3.22613 3.22614 3.70235 Alpha virt. eigenvalues -- 4.20637 4.23992 4.23992 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.162895 0.381884 0.381894 0.376167 -0.030102 0.002098 2 H 0.381884 0.462100 -0.014791 -0.018450 -0.000576 0.000001 3 H 0.381894 -0.014791 0.462060 -0.018455 0.002099 -0.000052 4 H 0.376167 -0.018450 -0.018455 0.492236 -0.004093 0.000005 5 C -0.030102 -0.000576 0.002099 -0.004093 5.162888 0.381889 6 H 0.002098 0.000001 -0.000052 0.000005 0.381889 0.462082 7 H -0.000573 0.001496 0.000001 -0.000282 0.381890 -0.014791 8 H -0.004097 -0.000283 0.000005 0.004018 0.376167 -0.018450 9 C -0.030098 0.002098 -0.000568 -0.004104 -0.030098 -0.000573 10 H -0.000571 0.000001 0.001491 -0.000283 0.002098 0.000001 11 H 0.002098 -0.000052 0.000000 0.000005 -0.000573 0.001494 12 H -0.004101 0.000005 -0.000282 0.004026 -0.004098 -0.000283 13 S 0.250598 -0.030583 -0.030590 -0.032210 0.250596 -0.030585 7 8 9 10 11 12 1 C -0.000573 -0.004097 -0.030098 -0.000571 0.002098 -0.004101 2 H 0.001496 -0.000283 0.002098 0.000001 -0.000052 0.000005 3 H 0.000001 0.000005 -0.000568 0.001491 0.000000 -0.000282 4 H -0.000282 0.004018 -0.004104 -0.000283 0.000005 0.004026 5 C 0.381890 0.376167 -0.030098 0.002098 -0.000573 -0.004098 6 H -0.014791 -0.018450 -0.000573 0.000001 0.001494 -0.000283 7 H 0.462080 -0.018454 0.002098 -0.000052 0.000001 0.000005 8 H -0.018454 0.492234 -0.004096 0.000005 -0.000282 0.004020 9 C 0.002098 -0.004096 5.162887 0.381889 0.381890 0.376168 10 H -0.000052 0.000005 0.381889 0.462086 -0.014792 -0.018452 11 H 0.000001 -0.000282 0.381890 -0.014792 0.462072 -0.018451 12 H 0.000005 0.004020 0.376168 -0.018452 -0.018451 0.492236 13 S -0.030589 -0.032210 0.250593 -0.030588 -0.030585 -0.032211 13 1 C 0.250598 2 H -0.030583 3 H -0.030590 4 H -0.032210 5 C 0.250596 6 H -0.030585 7 H -0.030589 8 H -0.032210 9 C 0.250593 10 H -0.030588 11 H -0.030585 12 H -0.032211 13 S 14.971382 Mulliken charges: 1 1 C -0.488092 2 H 0.217150 3 H 0.217189 4 H 0.201421 5 C -0.488087 6 H 0.217165 7 H 0.217171 8 H 0.201425 9 C -0.488085 10 H 0.217169 11 H 0.217175 12 H 0.201419 13 S 0.556982 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.147668 5 C 0.147673 9 C 0.147676 13 S 0.556982 APT charges: 1 1 C -0.005593 2 H 0.082578 3 H 0.082600 4 H 0.044481 5 C -0.005612 6 H 0.082593 7 H 0.082583 8 H 0.044494 9 C -0.005605 10 H 0.082596 11 H 0.082598 12 H 0.044482 13 S 0.387805 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.204066 5 C 0.204058 9 C 0.204071 13 S 0.387805 Electronic spatial extent (au): = 413.9864 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.9653 Tot= 0.9653 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.8888 YY= -22.8892 ZZ= -30.6372 XY= 0.0001 XZ= 0.0002 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5829 YY= 2.5826 ZZ= -5.1655 XY= 0.0001 XZ= 0.0002 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.3866 YYY= 2.9823 ZZZ= 5.4641 XYY= 0.3884 XXY= -2.9834 XXZ= -0.7836 XZZ= -0.0020 YZZ= 0.0008 YYZ= -0.7834 XYZ= 0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -194.2287 YYYY= -194.2159 ZZZZ= -76.3823 XXXY= 0.0062 XXXZ= -0.3356 YYYX= -0.0028 YYYZ= 2.5598 ZZZX= -0.0022 ZZZY= 0.0010 XXYY= -64.7421 XXZZ= -50.5193 YYZZ= -50.5191 XXYZ= -2.5613 YYXZ= 0.3416 ZZXY= -0.0041 N-N= 1.859347414660D+02 E-N=-1.583493629587D+03 KE= 5.151292201567D+02 Exact polarizability: 52.244 0.000 52.244 0.000 0.000 39.244 Approx polarizability: 72.308 0.000 72.306 0.001 0.000 57.981 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 --- -3.4031 -0.0020 -0.0019 0.0042 3.1503 6.2657 Low frequencies --- 161.7729 199.2764 200.1996 Diagonal vibrational polarizability: 0.9117367 0.9118689 0.9924427 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 -- 161.7725 199.2751 200.1994 Red. masses -- 1.0178 1.0382 1.0383 Frc consts -- 0.0157 0.0243 0.0245 IR Inten -- 0.0000 0.0592 0.0586 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 0.00 0.00 -0.03 0.01 0.00 -0.03 2 1 0.15 -0.12 0.26 -0.17 0.13 -0.29 0.18 -0.15 0.23 3 1 0.16 0.11 -0.26 -0.18 -0.12 0.20 0.20 0.12 -0.30 4 1 -0.34 0.02 0.00 0.31 0.02 -0.03 -0.33 0.04 -0.02 5 6 0.01 0.01 0.00 0.00 0.00 0.04 0.01 0.01 -0.01 6 1 -0.18 -0.07 0.26 0.10 0.03 -0.06 0.28 0.11 -0.36 7 1 0.01 -0.19 -0.26 0.00 0.10 0.17 -0.02 0.30 0.33 8 1 0.18 0.29 0.00 -0.11 -0.10 0.03 -0.22 -0.36 -0.01 9 6 0.01 -0.02 0.00 0.00 0.01 -0.01 0.00 0.00 0.04 10 1 0.03 0.19 0.27 0.04 0.30 0.33 0.00 0.06 0.13 11 1 -0.18 0.09 -0.27 -0.27 0.14 -0.36 -0.06 0.03 -0.02 12 1 0.16 -0.31 0.00 0.19 -0.39 -0.01 0.08 -0.06 0.03 13 16 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 -0.01 0.00 4 5 6 A A A Frequencies -- 255.5237 255.8003 285.5959 Red. masses -- 2.5385 2.5386 2.8100 Frc consts -- 0.0977 0.0979 0.1350 IR Inten -- 0.0822 0.0840 0.0191 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.10 -0.05 0.18 -0.09 0.04 0.00 0.13 -0.10 2 1 0.20 -0.07 -0.16 0.25 -0.25 -0.02 0.00 0.04 -0.24 3 1 0.21 0.21 -0.02 0.27 0.11 0.16 0.00 0.04 -0.25 4 1 0.23 0.16 -0.04 0.29 -0.14 0.03 0.02 0.40 -0.08 5 6 -0.15 -0.01 0.05 0.08 0.21 0.02 0.11 -0.07 -0.10 6 1 -0.22 -0.01 0.06 0.32 0.17 0.15 0.04 -0.02 -0.25 7 1 -0.07 -0.11 0.14 -0.05 0.40 -0.06 0.03 -0.02 -0.25 8 1 -0.24 -0.01 0.05 0.12 0.33 0.02 0.34 -0.22 -0.08 9 6 0.09 -0.22 -0.01 -0.13 -0.03 -0.06 -0.12 -0.06 -0.10 10 1 -0.06 -0.41 0.09 -0.08 0.01 -0.12 -0.04 -0.02 -0.25 11 1 0.35 -0.20 -0.13 -0.13 -0.02 -0.09 -0.04 -0.02 -0.24 12 1 0.14 -0.33 -0.01 -0.21 -0.05 -0.05 -0.36 -0.18 -0.08 13 16 -0.05 0.08 0.00 -0.07 -0.05 0.00 0.00 0.00 0.17 7 8 9 A A A Frequencies -- 623.7018 704.0157 704.0487 Red. masses -- 4.9188 6.1168 6.1114 Frc consts -- 1.1274 1.7862 1.7848 IR Inten -- 2.3472 1.1454 1.1476 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.29 0.11 -0.04 -0.25 -0.11 -0.01 0.31 0.14 2 1 0.04 0.28 0.16 0.00 -0.35 -0.16 0.07 0.11 0.07 3 1 -0.01 0.28 0.16 0.06 -0.04 -0.03 0.01 0.36 0.17 4 1 0.00 0.09 0.09 0.04 -0.16 -0.10 0.05 0.20 0.13 5 6 0.24 -0.16 0.11 0.33 -0.21 0.18 0.03 -0.06 0.03 6 1 0.23 -0.17 0.16 0.21 -0.19 0.14 0.23 -0.10 0.10 7 1 0.25 -0.13 0.16 0.30 -0.15 0.17 -0.10 0.12 -0.06 8 1 0.08 -0.05 0.09 0.21 -0.14 0.17 0.06 0.03 0.02 9 6 -0.26 -0.13 0.11 0.11 0.10 -0.07 0.33 0.16 -0.17 10 1 -0.26 -0.11 0.16 -0.04 -0.08 0.02 0.33 0.15 -0.17 11 1 -0.24 -0.15 0.16 0.28 0.11 -0.13 0.16 0.15 -0.12 12 1 -0.08 -0.04 0.09 0.11 -0.01 -0.06 0.20 0.13 -0.16 13 16 0.00 0.00 -0.16 -0.19 0.16 0.00 -0.16 -0.19 0.00 10 11 12 A A A Frequencies -- 917.7941 958.0962 958.2427 Red. masses -- 1.1572 1.1709 1.1710 Frc consts -- 0.5743 0.6333 0.6335 IR Inten -- 0.0000 1.0999 1.1056 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.00 -0.01 -0.03 0.08 -0.03 0.01 -0.02 2 1 -0.08 0.36 0.12 -0.05 -0.21 -0.29 0.05 -0.13 0.00 3 1 -0.11 -0.35 -0.12 0.06 -0.13 -0.26 0.04 0.21 0.13 4 1 -0.17 0.01 0.00 0.05 0.55 0.14 0.09 -0.14 -0.03 5 6 -0.04 -0.06 0.00 -0.01 -0.03 -0.02 -0.03 0.01 0.08 6 1 0.35 -0.11 0.12 0.20 -0.09 0.14 -0.07 0.12 -0.25 7 1 -0.25 0.27 -0.12 -0.07 0.11 0.01 -0.21 0.08 -0.29 8 1 0.09 0.15 0.00 -0.08 0.16 -0.04 0.48 -0.27 0.13 9 6 -0.03 0.06 0.00 -0.01 -0.03 -0.06 -0.03 0.01 -0.06 10 1 -0.27 -0.25 0.12 -0.03 0.06 0.15 -0.22 -0.11 0.25 11 1 0.36 0.08 -0.12 -0.22 -0.12 0.25 0.03 -0.07 0.16 12 1 0.08 -0.16 0.00 0.32 0.24 -0.10 0.39 0.13 -0.10 13 16 0.00 0.00 0.00 0.01 0.02 0.00 0.02 -0.01 0.00 13 14 15 A A A Frequencies -- 1071.2467 1071.3637 1076.3552 Red. masses -- 1.3302 1.3299 1.3692 Frc consts -- 0.8994 0.8994 0.9346 IR Inten -- 11.2846 11.2652 11.9225 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 0.04 0.10 -0.01 0.02 0.00 -0.03 0.08 2 1 0.02 -0.30 -0.16 -0.09 0.37 0.07 -0.06 -0.13 -0.22 3 1 0.08 0.17 -0.02 -0.10 -0.43 -0.17 0.05 -0.13 -0.22 4 1 0.13 0.20 0.06 -0.21 0.13 0.04 0.02 0.42 0.12 5 6 0.04 0.04 -0.04 0.05 0.09 0.02 -0.03 0.02 0.08 6 1 -0.18 0.03 0.02 -0.42 0.17 -0.17 -0.08 0.12 -0.22 7 1 0.23 -0.18 0.16 0.26 -0.29 0.07 -0.14 0.02 -0.22 8 1 -0.23 0.01 -0.06 -0.02 -0.24 0.04 0.36 -0.22 0.12 9 6 -0.05 0.10 0.00 -0.01 0.00 -0.05 0.03 0.01 0.08 10 1 -0.36 -0.31 0.14 -0.08 -0.01 0.10 0.14 0.01 -0.22 11 1 0.46 0.12 -0.14 -0.05 -0.05 0.10 0.09 0.11 -0.22 12 1 0.11 -0.22 0.00 0.21 0.10 -0.07 -0.37 -0.19 0.12 13 16 0.02 -0.04 0.00 -0.04 -0.02 0.00 0.00 0.00 -0.06 16 17 18 A A A Frequencies -- 1370.9986 1371.0669 1408.0791 Red. masses -- 1.1459 1.1458 1.1500 Frc consts -- 1.2691 1.2691 1.3434 IR Inten -- 0.5021 0.4953 1.7545 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 -0.03 0.00 0.04 0.02 0.00 -0.06 -0.03 2 1 -0.12 0.34 0.22 0.07 -0.19 -0.11 -0.10 0.28 0.17 3 1 0.15 0.33 0.20 -0.08 -0.18 -0.13 0.12 0.27 0.17 4 1 0.03 0.39 0.02 0.01 -0.22 -0.01 0.01 0.31 0.01 5 6 0.00 0.00 0.00 -0.07 0.04 -0.04 -0.05 0.03 -0.03 6 1 -0.01 0.00 -0.02 0.41 -0.07 0.24 0.29 -0.05 0.17 7 1 -0.01 0.01 0.01 0.24 -0.34 0.24 0.17 -0.24 0.17 8 1 0.01 0.02 0.00 0.38 -0.24 0.02 0.26 -0.17 0.01 9 6 -0.06 -0.03 0.03 -0.04 -0.02 0.02 0.05 0.03 -0.03 10 1 0.23 0.27 -0.20 0.14 0.16 -0.13 -0.19 -0.22 0.17 11 1 0.35 0.03 -0.21 0.21 0.02 -0.11 -0.29 -0.03 0.17 12 1 0.33 0.19 -0.02 0.21 0.09 -0.01 -0.28 -0.15 0.01 13 16 -0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 1451.6795 1464.3080 1464.3736 Red. masses -- 1.0515 1.0480 1.0480 Frc consts -- 1.3056 1.3239 1.3241 IR Inten -- 0.0008 9.9201 10.0676 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.00 0.00 -0.01 0.04 0.00 0.01 -0.03 2 1 0.04 0.06 0.27 -0.25 0.23 -0.29 0.16 -0.18 0.15 3 1 0.04 -0.07 -0.27 0.26 0.22 -0.24 -0.19 -0.14 0.23 4 1 0.42 -0.02 0.00 -0.05 -0.25 0.00 -0.05 0.18 0.00 5 6 0.02 0.03 0.00 0.00 0.00 0.00 -0.01 0.01 0.05 6 1 0.03 -0.07 0.27 0.04 0.00 0.02 0.39 0.11 -0.33 7 1 -0.07 0.00 -0.27 -0.01 -0.03 -0.07 0.07 -0.41 -0.33 8 1 -0.23 -0.36 0.00 -0.06 -0.04 0.00 -0.26 0.17 0.00 9 6 0.02 -0.03 0.00 -0.01 0.00 -0.04 0.00 -0.01 -0.02 10 1 -0.08 0.00 0.27 0.10 0.36 0.28 0.03 0.17 0.18 11 1 0.04 0.07 -0.27 0.35 -0.14 0.32 0.17 -0.05 0.10 12 1 -0.20 0.38 0.00 -0.24 -0.16 0.00 -0.15 -0.01 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 1472.6159 1472.8039 1484.8692 Red. masses -- 1.0449 1.0449 1.0432 Frc consts -- 1.3350 1.3354 1.3551 IR Inten -- 24.9347 25.0797 42.0909 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.01 -0.04 0.00 0.01 0.00 0.01 -0.03 2 1 -0.06 -0.04 -0.25 0.03 0.10 0.29 0.21 -0.21 0.23 3 1 0.00 0.07 0.16 0.06 -0.08 -0.35 -0.23 -0.19 0.23 4 1 -0.32 -0.02 0.00 0.49 -0.04 0.00 0.01 0.23 0.00 5 6 -0.01 -0.02 -0.01 -0.02 -0.03 0.00 0.01 0.00 -0.03 6 1 -0.05 0.03 -0.13 -0.04 0.10 -0.36 -0.29 -0.08 0.23 7 1 0.06 0.02 0.22 0.10 -0.03 0.31 -0.05 0.29 0.23 8 1 0.17 0.21 0.00 0.26 0.45 0.00 0.20 -0.13 0.00 9 6 0.02 -0.04 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.03 10 1 -0.12 0.00 0.38 -0.01 0.04 0.07 0.08 0.28 0.23 11 1 0.07 0.10 -0.38 0.03 -0.02 0.03 0.28 -0.10 0.23 12 1 -0.27 0.51 0.00 -0.05 0.01 -0.01 -0.21 -0.11 0.00 13 16 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 25 26 27 A A A Frequencies -- 3073.6128 3074.6988 3074.7989 Red. masses -- 1.0286 1.0285 1.0285 Frc consts -- 5.7254 5.7290 5.7293 IR Inten -- 0.4063 3.0824 3.0882 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.00 -0.03 -0.01 0.00 -0.02 -0.01 2 1 -0.26 -0.14 0.10 0.30 0.16 -0.12 0.24 0.12 -0.09 3 1 0.25 -0.16 0.10 -0.30 0.19 -0.12 -0.22 0.14 -0.09 4 1 0.00 0.04 -0.35 0.00 -0.04 0.39 0.00 -0.03 0.30 5 6 0.02 -0.01 0.01 0.00 0.00 0.00 0.03 -0.02 0.02 6 1 0.01 0.29 0.10 0.00 -0.09 -0.03 0.02 0.43 0.15 7 1 -0.26 -0.14 0.10 0.07 0.04 -0.03 -0.38 -0.20 0.15 8 1 0.03 -0.02 -0.34 -0.01 0.01 0.09 0.05 -0.03 -0.49 9 6 -0.02 -0.01 0.01 -0.03 -0.01 0.01 0.01 0.01 -0.01 10 1 0.27 -0.17 0.11 0.33 -0.21 0.14 -0.12 0.08 -0.05 11 1 0.01 0.32 0.11 0.01 0.39 0.14 -0.01 -0.15 -0.05 12 1 -0.03 -0.02 -0.38 -0.04 -0.02 -0.45 0.02 0.01 0.16 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 3183.5075 3184.5730 3184.5892 Red. masses -- 1.1062 1.1083 1.1083 Frc consts -- 6.6051 6.6224 6.6225 IR Inten -- 0.0035 8.3680 8.3416 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.00 -0.05 0.00 0.00 -0.06 0.00 0.00 2 1 -0.34 -0.18 0.13 0.32 0.17 -0.13 0.36 0.20 -0.14 3 1 -0.32 0.21 -0.13 0.30 -0.20 0.12 0.34 -0.22 0.14 4 1 0.01 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 5 6 -0.03 -0.05 0.00 0.01 0.02 0.00 -0.04 -0.06 0.00 6 1 0.01 0.38 0.13 0.00 -0.19 -0.07 0.02 0.52 0.18 7 1 0.33 0.17 -0.13 -0.17 -0.09 0.07 0.46 0.23 -0.18 8 1 0.00 -0.01 0.01 0.00 0.00 0.01 -0.01 -0.01 0.01 9 6 -0.03 0.05 0.00 -0.04 0.07 0.00 0.01 -0.01 0.00 10 1 0.34 -0.21 0.14 0.45 -0.28 0.19 -0.08 0.05 -0.03 11 1 -0.02 -0.39 -0.14 -0.03 -0.52 -0.18 0.01 0.09 0.03 12 1 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.00 -0.02 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 3186.5457 3187.4081 3187.5439 Red. masses -- 1.1105 1.1104 1.1104 Frc consts -- 6.6438 6.6466 6.6472 IR Inten -- 3.0638 1.9519 1.9132 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.05 0.00 0.03 -0.06 0.00 -0.02 0.04 2 1 -0.21 -0.10 0.07 -0.25 -0.13 0.09 0.16 0.08 -0.06 3 1 0.20 -0.13 0.08 0.24 -0.15 0.09 -0.16 0.10 -0.06 4 1 0.00 -0.04 0.44 0.00 -0.06 0.54 0.00 0.04 -0.36 5 6 0.02 -0.01 -0.05 0.00 0.00 -0.01 0.03 -0.02 -0.07 6 1 0.01 0.22 0.07 0.00 0.04 0.01 0.02 0.34 0.10 7 1 -0.20 -0.11 0.07 -0.05 -0.03 0.02 -0.31 -0.17 0.11 8 1 -0.03 0.02 0.42 -0.01 0.00 0.09 -0.06 0.04 0.66 9 6 -0.02 -0.01 -0.06 0.02 0.01 0.06 0.01 0.01 0.03 10 1 0.21 -0.14 0.08 -0.24 0.16 -0.09 -0.11 0.07 -0.04 11 1 0.01 0.27 0.08 -0.01 -0.30 -0.09 0.00 -0.12 -0.04 12 1 0.04 0.02 0.49 -0.05 -0.03 -0.56 -0.02 -0.01 -0.24 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 16 and mass 31.97207 Molecular mass: 77.04250 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 305.53048 305.54529 492.28533 X 0.99987 0.01598 0.00000 Y -0.01598 0.99987 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.28349 0.28347 0.17594 Rotational constants (GHZ): 5.90691 5.90662 3.66605 Zero-point vibrational energy 303499.2 (Joules/Mol) 72.53805 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 232.75 286.71 288.04 367.64 368.04 (Kelvin) 410.91 897.37 1012.92 1012.97 1320.50 1378.49 1378.70 1541.28 1541.45 1548.63 1972.56 1972.66 2025.91 2088.64 2106.81 2106.90 2118.76 2119.03 2136.39 4422.24 4423.80 4423.94 4580.35 4581.88 4581.91 4584.72 4585.96 4586.16 Zero-point correction= 0.115597 (Hartree/Particle) Thermal correction to Energy= 0.122218 Thermal correction to Enthalpy= 0.123162 Thermal correction to Gibbs Free Energy= 0.086259 Sum of electronic and zero-point Energies= -517.567678 Sum of electronic and thermal Energies= -517.561057 Sum of electronic and thermal Enthalpies= -517.560113 Sum of electronic and thermal Free Energies= -517.597015 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 76.693 22.441 77.669 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.941 Rotational 0.889 2.981 25.333 Vibrational 74.915 16.480 13.395 Vibration 1 0.622 1.889 2.529 Vibration 2 0.637 1.841 2.140 Vibration 3 0.638 1.840 2.131 Vibration 4 0.666 1.753 1.692 Vibration 5 0.666 1.753 1.690 Vibration 6 0.683 1.700 1.500 Q Log10(Q) Ln(Q) Total Bot 0.210733D-39 -39.676268 -91.357984 Total V=0 0.312197D+14 13.494428 31.072069 Vib (Bot) 0.103314D-51 -51.985839 -119.701818 Vib (Bot) 1 0.124901D+01 0.096565 0.222348 Vib (Bot) 2 0.100088D+01 0.000382 0.000880 Vib (Bot) 3 0.995908D+00 -0.001781 -0.004100 Vib (Bot) 4 0.761793D+00 -0.118163 -0.272080 Vib (Bot) 5 0.760868D+00 -0.118691 -0.273296 Vib (Bot) 6 0.671192D+00 -0.173153 -0.398699 Vib (V=0) 0.153059D+02 1.184858 2.728235 Vib (V=0) 1 0.184537D+01 0.266083 0.612679 Vib (V=0) 2 0.161882D+01 0.209199 0.481698 Vib (V=0) 3 0.161438D+01 0.208005 0.478948 Vib (V=0) 4 0.141122D+01 0.149596 0.344457 Vib (V=0) 5 0.141045D+01 0.149358 0.343909 Vib (V=0) 6 0.133696D+01 0.126118 0.290397 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.265797D+08 7.424551 17.095660 Rotational 0.767397D+05 4.885020 11.248174 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007618 0.000022082 0.000014063 2 1 0.000002466 -0.000001342 -0.000009001 3 1 0.000003684 0.000000447 -0.000005003 4 1 0.000001228 0.000006295 -0.000010953 5 6 0.000023630 -0.000012195 0.000015486 6 1 -0.000000297 -0.000000736 -0.000005520 7 1 -0.000003679 -0.000000054 -0.000007179 8 1 0.000008985 0.000004682 -0.000010180 9 6 -0.000013753 -0.000018654 0.000013742 10 1 -0.000002640 0.000001482 -0.000003947 11 1 -0.000001904 0.000001446 -0.000006057 12 1 -0.000004678 -0.000000469 -0.000000468 13 16 -0.000005423 -0.000002983 0.000015017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023630 RMS 0.000009283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00102 0.00165 0.00166 0.00643 0.00644 Eigenvalues --- 0.00999 0.04579 0.04908 0.04966 0.04969 Eigenvalues --- 0.06154 0.06155 0.10055 0.10104 0.10195 Eigenvalues --- 0.10196 0.10485 0.10486 0.14575 0.14576 Eigenvalues --- 0.17285 0.26016 0.29068 0.29072 0.53294 Eigenvalues --- 0.55083 0.55092 0.74676 0.76429 0.76430 Eigenvalues --- 0.86373 0.88775 0.88776 Angle between quadratic step and forces= 79.72 degrees. Linear search not attempted -- first point. TrRot= -0.000026 -0.000003 -0.000012 -0.000007 0.000005 -0.000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.13523 -0.00001 0.00000 -0.00011 -0.00018 -0.13542 Y1 -3.10422 0.00002 0.00000 0.00010 0.00010 -3.10412 Z1 0.50155 0.00001 0.00000 -0.00021 -0.00023 0.50133 X2 -1.86201 0.00000 0.00000 0.00084 0.00075 -1.86126 Y2 -4.02208 0.00000 0.00000 -0.00067 -0.00064 -4.02273 Z2 -0.15486 -0.00001 0.00000 -0.00165 -0.00165 -0.15651 X3 1.50253 0.00000 0.00000 0.00085 0.00076 1.50329 Y3 -4.17050 0.00000 0.00000 0.00077 0.00075 -4.16976 Z3 -0.15862 -0.00001 0.00000 0.00102 0.00100 -0.15762 X4 -0.12506 0.00000 0.00000 -0.00171 -0.00177 -0.12683 Y4 -2.92468 0.00001 0.00000 0.00018 0.00017 -2.92451 Z4 2.55616 -0.00001 0.00000 -0.00025 -0.00026 2.55590 X5 -2.62079 0.00002 0.00000 0.00032 0.00032 -2.62046 Y5 1.66920 -0.00001 0.00000 0.00015 0.00018 1.66938 Z5 0.50160 0.00002 0.00000 0.00017 0.00017 0.50176 X6 -2.55338 0.00000 0.00000 -0.00088 -0.00085 -2.55423 Y6 3.62318 0.00000 0.00000 -0.00041 -0.00037 3.62281 Z6 -0.15606 -0.00001 0.00000 -0.00162 -0.00162 -0.15768 X7 -4.36295 0.00000 0.00000 0.00015 0.00014 -4.36281 Y7 0.78282 0.00000 0.00000 -0.00099 -0.00093 0.78189 Z7 -0.15738 -0.00001 0.00000 0.00209 0.00210 -0.15528 X8 -2.46961 0.00001 0.00000 0.00186 0.00187 -2.46773 Y8 1.57188 0.00000 0.00000 0.00203 0.00206 1.57394 Z8 2.55619 -0.00001 0.00000 0.00011 0.00011 2.55630 X9 2.75601 -0.00001 0.00000 -0.00021 -0.00021 2.75581 Y9 1.43496 -0.00002 0.00000 -0.00028 -0.00033 1.43463 Z9 0.50161 0.00001 0.00000 0.00013 0.00011 0.50172 X10 4.41446 0.00000 0.00000 -0.00014 -0.00016 4.41431 Y10 0.39978 0.00000 0.00000 0.00007 0.00000 0.39978 Z10 -0.15648 0.00000 0.00000 -0.00023 -0.00026 -0.15674 X11 2.85944 0.00000 0.00000 -0.00038 -0.00036 2.85908 Y11 3.38709 0.00000 0.00000 -0.00011 -0.00016 3.38693 Z11 -0.15685 -0.00001 0.00000 0.00057 0.00054 -0.15631 X12 2.59632 0.00000 0.00000 -0.00020 -0.00020 2.59613 Y12 1.35204 0.00000 0.00000 -0.00079 -0.00083 1.35121 Z12 2.55619 0.00000 0.00000 0.00011 0.00008 2.55627 X13 0.00002 -0.00001 0.00000 -0.00010 -0.00013 -0.00011 Y13 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 Z13 -0.98480 0.00002 0.00000 -0.00009 -0.00010 -0.98490 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002096 0.001800 NO RMS Displacement 0.000837 0.001200 YES Predicted change in Energy=-2.742296D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-290|Freq|RB3LYP|6-31G(d,p)|C3H9S1(1+)|JLS12 |16-Dec-2014|0||# freq b3lyp/6-31g(d,p) geom=connectivity integral=gri d=ultrafine||Title Card Required||1,1|C,-0.071563,-1.642683,0.265411|H ,-0.985334,-2.128394,-0.081948|H,0.795103,-2.206936,-0.08394|H,-0.0661 81,-1.547675,1.352659|C,-1.38686,0.883301,0.265434|H,-1.351192,1.91730 4,-0.082584|H,-2.308775,0.414252,-0.08328|H,-1.306859,0.831805,1.35267 7|C,1.45842,0.759348,0.26544|H,2.336034,0.211552,-0.082804|H,1.513151, 1.792369,-0.083002|H,1.373916,0.715471,1.352676|S,0.00001,0.000028,-0. 521135||Version=EM64W-G09RevD.01|State=1-A|HF=-517.6832744|RMSD=1.665e -009|RMSF=9.283e-006|ZeroPoint=0.1155967|Thermal=0.1222176|Dipole=-0.0 000057,-0.0000082,0.3797824|DipoleDeriv=-0.1610611,0.0141399,-0.005298 8,0.0142206,0.1645612,-0.1215411,-0.0012415,-0.0321385,-0.0202782,0.07 34161,-0.0043006,-0.0286388,-0.012318,0.0766175,0.0219455,-0.0212277,0 .0536984,0.0976992,0.0750725,0.0045623,0.0304925,0.0125364,0.0751339,0 .0193601,0.0258096,0.0516474,0.0975937,0.1225587,-0.0058425,-0.0009581 ,-0.0058589,-0.0102746,-0.0201815,-0.0000325,0.0017369,0.0211596,0.070 8344,-0.1481038,-0.1026151,-0.1480938,-0.0673646,0.0653421,-0.02714,0. 0172391,-0.0203069,0.0830668,0.0068322,0.0333341,-0.0011943,0.0670475, 0.0138422,0.0571088,-0.0084677,0.0976657,0.0677261,-0.0083018,0.001531 5,-0.0003318,0.0823978,-0.0360788,0.0318264,-0.0481764,0.0976251,0.027 9733,0.0604233,-0.0170154,0.0604249,0.0843283,0.0108583,0.001483,-0.00 09119,0.0211794,0.0954435,0.1338901,0.1079082,0.1338792,-0.0919754,0.0 561914,0.028538,0.0148527,-0.0202827,0.0686113,0.0095378,-0.0046725,0. 0015228,0.0815268,-0.0357917,-0.0358948,-0.0452272,0.0976512,0.0824782 ,-0.0081825,-0.0319982,-0.000188,0.0676659,0.0167062,-0.0576411,-0.003 4804,0.0976494,0.017913,-0.0546278,0.0179206,-0.0546198,0.0943776,0.00 93435,-0.0015426,-0.0008016,0.021154,0.3759673,-0.0000265,0.0000101,0. 0000207,0.3759581,0.0000038,-0.0000455,0.0000293,0.4114907|Polar=52.24 43379,0.0000205,52.2438742,-0.0004008,-0.0000057,39.2440506|PG=C01 [X( C3H9S1)]|NImag=0||0.58629909,-0.00927396,0.37431852,0.00397995,0.09081 083,0.55102210,-0.24824158,-0.10537265,-0.07769986,0.26058672,-0.10449 122,-0.09728813,-0.04228225,0.11202507,0.10708266,-0.07872308,-0.04086 584,-0.07798548,0.08313986,0.04066018,0.07814368,-0.22834297,0.1168688 4,0.07402010,-0.01773229,0.01443292,0.00886210,0.23939328,0.11599350,- 0.11688929,-0.04923594,-0.01195037,0.01022531,0.00514848,-0.12364280,0 .12792876,0.07517205,-0.04792200,-0.07833260,-0.00832854,0.00587632,0. 00299055,-0.07960313,0.04811385,0.07851152,-0.04915332,0.00014303,-0.0 0165119,0.00235348,-0.00075665,-0.02609951,0.00225615,0.00056258,0.024 73665,0.04489625,0.00014242,-0.04550637,-0.03054447,0.00225961,0.00013 620,-0.01405766,-0.00248234,0.00027962,-0.01629900,0.00038063,0.053010 45,-0.00171268,-0.03177883,-0.32908312,0.00150651,-0.00058335,-0.00574 531,-0.00157073,-0.00044720,-0.00579647,0.00166915,0.03016430,0.346555 45,0.00302713,0.00109881,-0.00052211,0.00049695,-0.00036913,0.00012969 ,-0.00036107,-0.00133086,0.00098140,-0.00029282,-0.00132244,0.00011463 ,0.43528912,0.02278183,-0.01370098,-0.01319340,-0.00007623,0.00170498, -0.00082340,-0.00191233,-0.00551074,0.00335843,-0.00021903,0.00310709, -0.00090670,0.09643970,0.52525551,-0.01108840,0.00713442,0.00713425,0. 00004355,-0.00073394,0.00004038,0.00071619,0.00370817,-0.00225032,-0.0 0119160,0.00013942,0.00127420,0.07668584,-0.04883532,0.55099615,-0.005 34332,0.00215793,0.00345470,0.00002466,0.00002365,0.00018211,0.0007769 1,0.00177262,-0.00098579,-0.00009581,-0.00048128,0.00015464,-0.0441532 8,-0.01318899,0.00218217,0.04843189,0.00156955,-0.00053126,-0.00154076 ,-0.00004523,0.00018381,-0.00001514,-0.00031627,-0.00024129,0.00042302 ,-0.00002637,0.00024565,-0.00010964,-0.01230758,-0.30128217,0.08857694 ,0.01029455,0.31912073,0.00330451,-0.00111929,-0.00224951,0.00003808,0 .00028689,-0.00015138,-0.00021732,-0.00104760,0.00107010,0.00023616,-0 .00005548,0.00012423,0.00391954,0.08875869,-0.07810147,-0.00630503,-0. 09248647,0.07826519,0.00109401,-0.00078535,-0.00057365,0.00006651,0.00 071231,-0.00005666,0.00012203,-0.00004292,0.00025673,-0.00009808,0.000 17749,-0.00006222,-0.24554399,-0.10617364,-0.07950597,0.00217520,0.000 47173,0.00003285,0.26284454,-0.00049772,0.00110132,0.00045438,0.000088 95,-0.00049873,-0.00003785,-0.00011386,0.00008614,-0.00013378,0.000108 94,-0.00016748,0.00006482,-0.10705069,-0.09978557,-0.03946784,-0.02591 154,-0.00968238,-0.01023190,0.11022348,0.10461590,-0.00059943,0.000576 50,0.00003846,-0.00006471,-0.00002305,0.00028961,0.00009184,0.00015775 ,-0.00015054,-0.00010091,-0.00016111,-0.00003988,-0.07893898,-0.041123 67,-0.07822465,0.00926851,0.00428606,0.00299057,0.08131540,0.04486342, 0.07839966,0.00126627,-0.00241296,-0.00056541,-0.00000996,0.00011594,- 0.00019087,-0.00010557,-0.00047579,0.00009013,0.00032717,0.00055462,-0 .00070641,-0.04653051,-0.00166072,-0.02575494,0.00003422,-0.00092187,0 .00085684,0.00159437,0.00284068,-0.02648254,0.05067012,-0.00131179,0.0 0155224,-0.00105609,0.00004671,-0.00025837,0.00000763,-0.00001987,0.00 025461,0.00022401,0.00026317,-0.00023147,0.00065822,-0.00166654,-0.048 10518,0.01654201,0.00210172,0.00247063,0.02962403,-0.00019451,0.000927 55,-0.01329069,-0.00370610,0.04724169,-0.00068063,0.00061383,0.0012762 0,0.00001744,-0.00008910,-0.00003882,-0.00000116,0.00019062,0.00012420 ,0.00013363,-0.00096956,0.00015145,-0.02678532,0.01720478,-0.32909019, -0.00126134,-0.00101920,-0.00576078,0.00039440,0.00157880,-0.00578028, 0.02543257,-0.01631607,0.34658739,0.00084440,-0.00235587,-0.00063259,- 0.00011913,0.00085898,-0.00068399,0.00054228,0.00046730,-0.00019817,-0 .00013384,0.00160268,-0.00019543,-0.01983329,-0.00956922,-0.01115839,0 .00159033,-0.00055660,-0.00077672,-0.00281901,0.00333352,0.00241440,0. 00292063,-0.00163680,-0.00084319,0.41928176,-0.02402514,-0.01145245,-0 .01315925,0.00144883,-0.00575606,0.00341867,0.00017776,0.00164269,-0.0 0080730,0.00050713,0.00295553,-0.00091018,0.01210543,0.00918761,0.0070 4188,-0.00026119,0.00060386,0.00030125,0.00274984,-0.00305422,-0.00252 629,-0.00053933,-0.00011148,0.00035727,-0.08711393,0.54137584,0.011671 27,0.00613384,0.00712703,-0.00039416,0.00375993,-0.00224910,-0.0001076 1,-0.00072471,0.00003572,0.00119540,0.00003436,0.00127864,0.01172288,0 .00604048,0.00713354,-0.00065983,0.00032935,0.00003742,0.00285435,-0.0 0247597,-0.00225012,0.00071920,0.00096185,0.00127366,-0.08066370,-0.04 201221,0.55098631,0.00120048,0.00077526,0.00061379,0.00013399,0.000039 01,-0.00026699,-0.00000823,-0.00076754,0.00004960,-0.00012495,-0.00018 363,0.00006721,-0.00334751,-0.00272328,-0.00306019,0.00015277,-0.00002 859,-0.00010422,-0.00061767,0.00112187,0.00085834,0.00038093,-0.000248 18,-0.00017302,-0.22594513,0.11724415,0.07565927,0.24250892,0.00048090 ,0.00098583,0.00040564,0.00010872,0.00007319,-0.00011056,-0.00012911,- 0.00042542,-0.00004621,-0.00011445,-0.00014448,0.00005825,-0.00330871, -0.00252597,-0.00222032,-0.00009854,0.00005514,-0.00014995,-0.00096775 ,0.00115290,0.00064141,0.00020687,-0.00023057,-0.00007916,0.11812235,- 0.11944525,-0.04620306,-0.12233520,0.12497865,0.00064984,0.00052331,0. 00003836,-0.00007781,0.00016527,-0.00015086,0.00005849,-0.00002919,0.0 0029211,0.00008864,-0.00016821,-0.00003827,-0.00262265,-0.00230458,-0. 00224989,0.00022945,-0.00017611,-0.00015092,-0.00079886,0.00071288,0.0 0106993,-0.00016572,-0.00017672,0.00012439,0.07494909,-0.04780006,-0.0 7813877,-0.07698418,0.05173170,0.07830602,-0.00563055,-0.00171036,-0.0 0356877,0.00064405,-0.00185053,0.00101534,0.00002701,-0.00001236,-0.00 018242,-0.00004951,0.00050839,-0.00016456,0.00165122,0.00017244,0.0006 8221,-0.00070514,0.00036245,-0.00000616,0.00016273,0.00008949,-0.00024 400,-0.00027598,-0.00000716,0.00008699,-0.04389215,-0.00937298,0.00556 737,0.00429678,0.02468743,-0.00886977,0.04870233,-0.00112645,-0.000242 42,-0.00123138,0.00024002,-0.00010797,0.00033434,0.00005920,0.00017971 ,0.00000049,0.00005275,0.00019939,-0.00009642,0.00046000,0.00054017,0. 00026944,-0.00026811,0.00027377,0.00006707,0.00001917,0.00004485,-0.00 015539,-0.00007516,0.00000927,0.00002101,-0.01024384,-0.30147517,0.088 52671,-0.00169680,-0.01180447,0.00508344,0.01339626,0.31878566,-0.0033 9554,-0.00082638,-0.00225023,0.00012716,-0.00106390,0.00106964,-0.0000 1229,0.00028871,-0.00015008,-0.00023905,-0.00003377,0.00012495,0.00080 129,0.00023123,0.00003891,0.00001251,0.00006608,0.00029125,0.00009075, -0.00015841,-0.00015061,-0.00008917,0.00016754,-0.00003853,0.00384495, 0.08886398,-0.07817808,-0.00092284,-0.01017591,0.00298942,-0.00179734, -0.09278524,0.07834388,0.00158897,0.00241244,0.00046669,-0.00005987,0. 00050289,-0.00007020,-0.00002654,-0.00013738,0.00018845,0.00025240,-0. 00060414,0.00077441,0.00308742,0.00025771,-0.00062793,-0.00026688,0.00 009941,0.00010299,0.00038020,-0.00026024,0.00014945,-0.00044472,0.0001 7989,0.00090708,-0.04627932,0.00150905,0.02717951,0.00135048,-0.002870 25,0.02522731,-0.00005529,0.00114245,0.00173332,0.05130863,0.00130888, 0.00123097,-0.00110649,0.00004744,0.00020987,0.00023183,-0.00007249,-0 .00024439,-0.00000637,-0.00029655,-0.00014622,0.00060190,0.00135948,-0 .00027496,0.00101870,0.00003186,-0.00000085,0.00016006,0.00019551,-0.0 0022982,-0.00019029,-0.00011113,0.00053975,0.00027486,0.00150317,-0.04 838246,0.01412912,0.00016369,0.00116212,-0.01555230,-0.00188616,0.0025 6720,0.02957959,0.00335165,0.04656064,0.00073190,0.00055392,0.00126801 ,0.00001757,0.00018915,0.00012476,-0.00002603,-0.00008658,-0.00003892, -0.00023146,-0.00097404,0.00016327,0.00087671,0.00028153,0.00127614,-0 .00008495,0.00002904,-0.00003864,0.00016535,-0.00009411,0.00012419,-0. 00091727,0.00036219,0.00014230,0.02825475,0.01468166,-0.32908507,-0.00 025060,0.00160686,-0.00576865,0.00116861,-0.00112900,-0.00577050,-0.02 680726,-0.01390126,0.34651954,-0.05860863,-0.00154518,0.00267836,0.001 85646,-0.02124325,0.01276220,0.00345902,0.01956403,-0.01217696,-0.0001 3713,-0.00055200,0.00012549,-0.08348939,0.01587175,0.05207745,-0.00262 156,0.00140482,-0.00108153,-0.01936084,0.01602710,0.01233264,-0.009826 96,0.00619946,0.00277254,-0.08615753,-0.01442960,-0.05474396,-0.019980 85,-0.01378225,-0.01168384,-0.00487551,-0.00195948,-0.00015375,-0.0108 3549,-0.00559534,-0.00289731,0.29057842,-0.00155079,-0.09357799,0.0616 7918,0.00117913,-0.01570675,0.00610933,-0.00284964,-0.01728572,0.00721 854,-0.00060517,-0.01373789,0.00328483,0.01589253,-0.06860979,-0.03317 357,0.02382732,-0.01121564,-0.01410730,-0.00638539,0.00548956,0.006945 36,0.00618495,-0.00405866,-0.00176807,-0.01441174,-0.06608844,-0.02849 969,0.00863924,0.00616834,0.00799057,-0.02437690,-0.00896999,-0.014153 54,-0.00558347,-0.00299186,-0.00151937,0.00003993,0.29058485,0.0006902 5,0.01616571,-0.07800347,0.00167489,-0.00616214,0.00366233,-0.00221045 ,-0.00603636,0.00369472,0.00145407,0.03292521,-0.00896913,0.01363708,- 0.00868809,-0.07797706,-0.00618714,0.00163683,0.00367395,-0.00411247,0 .00492557,0.00368365,0.02777358,-0.01770791,-0.00897099,-0.01431101,-0 .00744942,-0.07797120,0.00451384,0.00454130,0.00367712,0.00631250,0.00 109493,0.00367997,-0.02922381,-0.01523935,-0.00891644,-0.00001133,-0.0 0000627,0.23873654||0.00000762,-0.00002208,-0.00001406,-0.00000247,0.0 0000134,0.00000900,-0.00000368,-0.00000045,0.00000500,-0.00000123,-0.0 0000630,0.00001095,-0.00002363,0.00001220,-0.00001549,0.00000030,0.000 00074,0.00000552,0.00000368,0.00000005,0.00000718,-0.00000898,-0.00000 468,0.00001018,0.00001375,0.00001865,-0.00001374,0.00000264,-0.0000014 8,0.00000395,0.00000190,-0.00000145,0.00000606,0.00000468,0.00000047,0 .00000047,0.00000542,0.00000298,-0.00001502|||@ CONFIDENCE: THAT QUIET ASSURED FEELING YOU HAVE JUST BEFORE YOU FALL FLAT ON YOUR FACE. Job cpu time: 0 days 0 hours 2 minutes 7.0 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 16 13:26:21 2014.