Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3100. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 20-Oct-2014 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\mom12\Desktop\3rd Year Lab\Monday 20.10.14\MOM_SCH33_f requency.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; -------------------- [S(CH3)3]+ FREQUENCY -------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0. 1.64423 -0.26545 H -0.89109 2.16976 0.08288 H 0.89109 2.16976 0.08288 H 0. 1.54898 -1.35269 C -1.42395 -0.82212 -0.26545 H -1.43353 -1.85658 0.08288 H -2.32461 -0.31318 0.08288 H -1.34146 -0.77449 -1.35269 C 1.42395 -0.82212 -0.26545 H 2.32461 -0.31318 0.08288 H 1.43353 -1.85658 0.08288 H 1.34146 -0.77449 -1.35269 S 0. 0. 0.52118 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 0.000000 1.644233 -0.265447 2 1 0 -0.891086 2.169761 0.082880 3 1 0 0.891086 2.169761 0.082880 4 1 0 0.000000 1.548983 -1.352685 5 6 0 -1.423948 -0.822117 -0.265447 6 1 0 -1.433525 -1.856584 0.082880 7 1 0 -2.324611 -0.313177 0.082880 8 1 0 -1.341459 -0.774492 -1.352685 9 6 0 1.423948 -0.822117 -0.265447 10 1 0 2.324611 -0.313177 0.082880 11 1 0 1.433525 -1.856584 0.082880 12 1 0 1.341459 -0.774492 -1.352685 13 16 0 0.000000 0.000000 0.521176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091579 0.000000 3 H 1.091579 1.782172 0.000000 4 H 1.091402 1.800068 1.800068 0.000000 5 C 2.847896 3.058857 3.798954 2.971839 0.000000 6 H 3.798953 4.062720 4.649223 3.964054 1.091579 7 H 3.058856 2.867050 4.062719 3.306403 1.091579 8 H 2.971839 3.306404 3.964055 2.682918 1.091402 9 C 2.847896 3.798954 3.058857 2.971839 2.847896 10 H 3.058856 4.062719 2.867050 3.306403 3.798953 11 H 3.798953 4.649223 4.062720 3.964054 3.058857 12 H 2.971839 3.964055 3.306404 2.682918 2.971840 13 S 1.822712 2.386210 2.386210 2.431194 1.822712 6 7 8 9 10 6 H 0.000000 7 H 1.782173 0.000000 8 H 1.800068 1.800068 0.000000 9 C 3.058857 3.798953 2.971840 0.000000 10 H 4.062720 4.649222 3.964054 1.091579 0.000000 11 H 2.867050 4.062720 3.306404 1.091579 1.782173 12 H 3.306404 3.964054 2.682918 1.091402 1.800068 13 S 2.386211 2.386210 2.431194 1.822712 2.386210 11 12 13 11 H 0.000000 12 H 1.800068 0.000000 13 S 2.386211 2.431194 0.000000 Stoichiometry C3H9S(1+) Framework group C3V[C3(S),3SGV(CH),X(H6)] Deg. of freedom 7 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.644233 -0.265447 2 1 0 -0.891086 2.169761 0.082880 3 1 0 0.891086 2.169761 0.082880 4 1 0 0.000000 1.548983 -1.352685 5 6 0 -1.423948 -0.822117 -0.265447 6 1 0 -1.433525 -1.856584 0.082880 7 1 0 -2.324611 -0.313177 0.082880 8 1 0 -1.341459 -0.774492 -1.352685 9 6 0 1.423948 -0.822117 -0.265447 10 1 0 2.324611 -0.313177 0.082880 11 1 0 1.433525 -1.856584 0.082880 12 1 0 1.341459 -0.774492 -1.352685 13 16 0 0.000000 0.000000 0.521176 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9067755 5.9067755 3.6661471 Standard basis: 6-31G(d,p) (6D, 7F) There are 64 symmetry adapted cartesian basis functions of A' symmetry. There are 45 symmetry adapted cartesian basis functions of A" symmetry. There are 64 symmetry adapted basis functions of A' symmetry. There are 45 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 185.9351266187 Hartrees. NAtoms= 13 NActive= 13 NUniq= 4 SFac= 4.00D+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= 4.73D-03 NBF= 64 45 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 64 45 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. Initial guess orbital symmetries: Occupied (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) Virtual (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (A2) (E) (E) (A1) (A2) (E) (E) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (A2) (E) (E) (E) (E) (A2) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=27043929. 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) = -517.683272988 A.U. after 11 cycles NFock= 11 Conv=0.88D-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 symmetry-blocked form, NReq=26993532. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 1.23D-14 6.67D-09 XBig12= 3.65D+01 2.76D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 1.23D-14 6.67D-09 XBig12= 4.49D+00 7.16D-01. 15 vectors produced by pass 2 Test12= 1.23D-14 6.67D-09 XBig12= 2.07D-01 1.17D-01. 15 vectors produced by pass 3 Test12= 1.23D-14 6.67D-09 XBig12= 1.96D-03 1.52D-02. 15 vectors produced by pass 4 Test12= 1.23D-14 6.67D-09 XBig12= 9.07D-06 5.60D-04. 15 vectors produced by pass 5 Test12= 1.23D-14 6.67D-09 XBig12= 3.34D-08 3.32D-05. 4 vectors produced by pass 6 Test12= 1.23D-14 6.67D-09 XBig12= 4.34D-11 1.15D-06. 3 vectors produced by pass 7 Test12= 1.23D-14 6.67D-09 XBig12= 5.20D-14 3.97D-08. InvSVY: IOpt=1 It= 1 EMax= 1.45D-15 Solved reduced A of dimension 97 with 15 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 (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) Virtual (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A2) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) The electronic state is 1-A1. Alpha occ. eigenvalues -- -89.16708 -10.41827 -10.41827 -10.41826 -8.22560 Alpha occ. eigenvalues -- -6.18821 -6.18821 -6.18209 -1.06904 -0.92091 Alpha occ. eigenvalues -- -0.92091 -0.81207 -0.66851 -0.66214 -0.66214 Alpha occ. eigenvalues -- -0.62220 -0.62220 -0.60269 -0.58061 -0.58061 Alpha occ. eigenvalues -- -0.51512 Alpha virt. eigenvalues -- -0.17627 -0.17627 -0.13431 -0.09932 -0.05808 Alpha virt. eigenvalues -- -0.05808 -0.05752 -0.02776 -0.02776 -0.00493 Alpha virt. eigenvalues -- -0.00493 0.01358 0.16086 0.17615 0.17615 Alpha virt. eigenvalues -- 0.23368 0.23368 0.25271 0.37266 0.39644 Alpha virt. eigenvalues -- 0.39644 0.45544 0.48794 0.48794 0.56395 Alpha virt. eigenvalues -- 0.58597 0.59308 0.59308 0.65039 0.65039 Alpha virt. eigenvalues -- 0.65520 0.66938 0.71069 0.71069 0.71731 Alpha virt. eigenvalues -- 0.71731 0.71840 0.80387 0.80387 1.09276 Alpha virt. eigenvalues -- 1.10798 1.10798 1.21618 1.24092 1.24092 Alpha virt. eigenvalues -- 1.31729 1.31729 1.39902 1.74933 1.81891 Alpha virt. eigenvalues -- 1.81891 1.82559 1.82575 1.84392 1.84392 Alpha virt. eigenvalues -- 1.87309 1.87309 1.89732 1.91310 1.91310 Alpha virt. eigenvalues -- 2.14998 2.14998 2.15225 2.15333 2.16387 Alpha virt. eigenvalues -- 2.16387 2.38461 2.42225 2.42225 2.59526 Alpha virt. eigenvalues -- 2.59526 2.62131 2.63302 2.63885 2.63885 Alpha virt. eigenvalues -- 2.93729 2.99011 2.99011 3.18694 3.20245 Alpha virt. eigenvalues -- 3.20245 3.21843 3.22614 3.22614 3.70235 Alpha virt. eigenvalues -- 4.20638 4.23992 4.23992 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.162893 0.381889 0.381889 0.376167 -0.030101 0.002098 2 H 0.381889 0.462079 -0.014791 -0.018452 -0.000572 0.000001 3 H 0.381889 -0.014791 0.462079 -0.018452 0.002098 -0.000052 4 H 0.376167 -0.018452 -0.018452 0.492240 -0.004099 0.000005 5 C -0.030101 -0.000572 0.002098 -0.004099 5.162893 0.381889 6 H 0.002098 0.000001 -0.000052 0.000005 0.381889 0.462079 7 H -0.000572 0.001494 0.000001 -0.000283 0.381889 -0.014791 8 H -0.004099 -0.000283 0.000005 0.004022 0.376167 -0.018452 9 C -0.030101 0.002098 -0.000572 -0.004099 -0.030101 -0.000572 10 H -0.000572 0.000001 0.001494 -0.000283 0.002098 0.000001 11 H 0.002098 -0.000052 0.000001 0.000005 -0.000572 0.001494 12 H -0.004099 0.000005 -0.000283 0.004022 -0.004099 -0.000283 13 S 0.250594 -0.030586 -0.030586 -0.032212 0.250594 -0.030586 7 8 9 10 11 12 1 C -0.000572 -0.004099 -0.030101 -0.000572 0.002098 -0.004099 2 H 0.001494 -0.000283 0.002098 0.000001 -0.000052 0.000005 3 H 0.000001 0.000005 -0.000572 0.001494 0.000001 -0.000283 4 H -0.000283 0.004022 -0.004099 -0.000283 0.000005 0.004022 5 C 0.381889 0.376167 -0.030101 0.002098 -0.000572 -0.004099 6 H -0.014791 -0.018452 -0.000572 0.000001 0.001494 -0.000283 7 H 0.462079 -0.018452 0.002098 -0.000052 0.000001 0.000005 8 H -0.018452 0.492240 -0.004099 0.000005 -0.000283 0.004022 9 C 0.002098 -0.004099 5.162893 0.381889 0.381889 0.376167 10 H -0.000052 0.000005 0.381889 0.462079 -0.014791 -0.018452 11 H 0.000001 -0.000283 0.381889 -0.014791 0.462079 -0.018452 12 H 0.000005 0.004022 0.376167 -0.018452 -0.018452 0.492240 13 S -0.030586 -0.032212 0.250594 -0.030586 -0.030586 -0.032212 13 1 C 0.250594 2 H -0.030586 3 H -0.030586 4 H -0.032212 5 C 0.250594 6 H -0.030586 7 H -0.030586 8 H -0.032212 9 C 0.250594 10 H -0.030586 11 H -0.030586 12 H -0.032212 13 S 14.971382 Mulliken charges: 1 1 C -0.488086 2 H 0.217170 3 H 0.217170 4 H 0.201417 5 C -0.488086 6 H 0.217170 7 H 0.217170 8 H 0.201417 9 C -0.488086 10 H 0.217170 11 H 0.217170 12 H 0.201417 13 S 0.556989 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.147670 5 C 0.147670 9 C 0.147670 13 S 0.556989 APT charges: 1 1 C -0.005585 2 H 0.082590 3 H 0.082590 4 H 0.044480 5 C -0.005587 6 H 0.082592 7 H 0.082592 8 H 0.044481 9 C -0.005587 10 H 0.082592 11 H 0.082592 12 H 0.044481 13 S 0.387768 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.204075 5 C 0.204077 9 C 0.204077 13 S 0.387768 Electronic spatial extent (au): = 413.9814 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= -22.8893 YY= -22.8893 ZZ= -30.6372 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5826 YY= 2.5826 ZZ= -5.1653 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 3.0079 ZZZ= -5.4637 XYY= 0.0000 XXY= -3.0079 XXZ= 0.7836 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.7836 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -194.2187 YYYY= -194.2187 ZZZZ= -76.3866 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -2.5830 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -64.7396 XXZZ= -50.5199 YYZZ= -50.5199 XXYZ= 2.5830 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.859351266187D+02 E-N=-1.583494378926D+03 KE= 5.151292179921D+02 Symmetry A' KE= 4.359999537552D+02 Symmetry A" KE= 7.912926423682D+01 Exact polarizability: 52.243 0.000 52.244 0.000 0.000 39.244 Approx polarizability: 72.307 0.000 72.307 0.000 0.000 57.982 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -7.0062 -6.7036 -6.6999 0.0007 0.0020 0.0103 Low frequencies --- 161.8721 199.5756 199.5756 Diagonal vibrational polarizability: 0.9117510 0.9117529 0.9924700 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 A2 E E Frequencies -- 161.8720 199.5755 199.5756 Red. masses -- 1.0177 1.0382 1.0382 Frc consts -- 0.0157 0.0244 0.0244 IR Inten -- 0.0000 0.0590 0.0590 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.04 2 1 -0.15 -0.12 -0.26 -0.26 -0.18 -0.36 0.00 0.01 -0.05 3 1 -0.15 0.12 0.26 -0.26 0.18 0.36 0.00 0.00 -0.06 4 1 0.35 0.00 0.00 0.44 0.00 0.00 0.00 -0.04 -0.04 5 6 -0.01 0.02 0.00 -0.01 0.00 0.03 0.00 -0.01 0.02 6 1 0.18 -0.08 -0.26 -0.14 0.07 0.23 0.25 -0.11 -0.29 7 1 -0.02 -0.19 0.26 0.02 0.16 -0.13 -0.02 -0.27 0.34 8 1 -0.17 0.30 0.00 0.08 -0.21 0.03 -0.21 0.33 0.02 9 6 -0.01 -0.02 0.00 -0.01 0.00 -0.03 0.00 -0.01 0.02 10 1 -0.02 0.19 -0.26 0.02 -0.16 0.13 0.02 -0.27 0.34 11 1 0.18 0.08 0.26 -0.14 -0.07 -0.23 -0.25 -0.11 -0.28 12 1 -0.17 -0.30 0.00 0.08 0.21 -0.03 0.21 0.32 0.02 13 16 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 4 5 6 E E A1 Frequencies -- 255.4152 255.4153 284.7672 Red. masses -- 2.5384 2.5384 2.8082 Frc consts -- 0.0976 0.0976 0.1342 IR Inten -- 0.0825 0.0825 0.0191 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.13 0.06 0.24 0.00 0.00 0.00 0.13 0.10 2 1 0.00 0.10 0.11 0.34 0.23 -0.11 0.00 0.04 0.25 3 1 0.00 0.10 0.11 0.34 -0.23 0.11 0.00 0.04 0.25 4 1 0.00 0.21 0.05 0.37 0.00 0.00 0.00 0.41 0.08 5 6 0.16 -0.15 -0.03 -0.04 -0.16 0.05 -0.11 -0.06 0.10 6 1 0.36 -0.13 0.04 0.11 -0.13 0.15 -0.04 -0.02 0.25 7 1 0.01 -0.33 -0.15 -0.09 -0.25 0.04 -0.03 -0.02 0.25 8 1 0.25 -0.22 -0.03 -0.07 -0.25 0.05 -0.35 -0.20 0.08 9 6 -0.16 -0.15 -0.03 -0.04 0.16 -0.05 0.11 -0.06 0.10 10 1 -0.01 -0.33 -0.15 -0.09 0.24 -0.04 0.03 -0.02 0.25 11 1 -0.36 -0.13 0.04 0.11 0.13 -0.15 0.04 -0.02 0.25 12 1 -0.25 -0.22 -0.03 -0.07 0.25 -0.05 0.35 -0.20 0.08 13 16 0.00 0.09 0.00 -0.09 0.00 0.00 0.00 0.00 -0.17 7 8 9 A1 E E Frequencies -- 623.6766 704.0098 704.0101 Red. masses -- 4.9193 6.1169 6.1169 Frc consts -- 1.1274 1.7862 1.7862 IR Inten -- 2.3472 1.1458 1.1458 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.29 -0.11 -0.04 0.00 0.00 0.00 0.40 -0.18 2 1 -0.02 0.28 -0.16 0.05 0.20 -0.08 -0.04 0.31 -0.16 3 1 0.02 0.28 -0.16 0.05 -0.20 0.08 0.04 0.31 -0.16 4 1 0.00 0.09 -0.09 0.06 0.00 0.00 0.00 0.25 -0.17 5 6 -0.25 -0.14 -0.11 0.29 0.19 0.15 0.19 0.07 0.09 6 1 -0.23 -0.16 -0.16 0.31 0.19 0.18 -0.05 0.04 0.01 7 1 -0.26 -0.12 -0.16 0.17 0.03 0.09 0.27 0.18 0.15 8 1 -0.08 -0.05 -0.09 0.21 0.08 0.14 0.08 0.11 0.08 9 6 0.25 -0.14 -0.11 0.29 -0.19 -0.15 -0.19 0.07 0.09 10 1 0.26 -0.12 -0.16 0.17 -0.03 -0.10 -0.27 0.18 0.15 11 1 0.23 -0.16 -0.16 0.31 -0.19 -0.18 0.05 0.04 0.01 12 1 0.08 -0.05 -0.09 0.21 -0.08 -0.14 -0.08 0.11 0.08 13 16 0.00 0.00 0.16 -0.25 0.00 0.00 0.00 -0.25 0.00 10 11 12 A2 E E Frequencies -- 917.8717 958.1541 958.1541 Red. masses -- 1.1572 1.1709 1.1709 Frc consts -- 0.5744 0.6334 0.6334 IR Inten -- 0.0000 1.1022 1.1021 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.00 0.00 -0.03 -0.08 0.03 0.00 0.00 2 1 0.10 0.35 -0.12 0.06 -0.18 0.28 -0.04 -0.17 0.06 3 1 0.10 -0.35 0.12 -0.06 -0.17 0.28 -0.04 0.18 -0.07 4 1 0.17 0.00 0.00 0.00 0.57 -0.14 -0.10 -0.01 0.00 5 6 0.03 -0.06 0.00 0.00 -0.03 0.04 0.03 0.00 -0.07 6 1 -0.35 -0.09 -0.12 -0.21 -0.11 -0.20 0.02 0.10 0.21 7 1 0.26 0.26 0.12 0.02 0.09 -0.08 0.22 0.10 0.28 8 1 -0.09 0.15 0.00 0.20 0.21 0.07 -0.45 -0.21 -0.12 9 6 0.03 0.06 0.00 0.00 -0.03 0.04 0.03 0.00 0.07 10 1 0.26 -0.26 -0.12 -0.02 0.09 -0.09 0.22 -0.10 -0.28 11 1 -0.35 0.09 0.12 0.21 -0.11 -0.20 0.02 -0.09 -0.21 12 1 -0.09 -0.15 0.00 -0.21 0.22 0.07 -0.45 0.20 0.12 13 16 0.00 0.00 0.00 0.00 0.02 0.00 -0.02 0.00 0.00 13 14 15 E E A1 Frequencies -- 1071.2830 1071.2831 1076.2827 Red. masses -- 1.3301 1.3301 1.3695 Frc consts -- 0.8994 0.8994 0.9347 IR Inten -- 11.2747 11.2748 11.9106 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.00 0.00 0.00 -0.01 -0.05 0.00 0.03 0.08 2 1 -0.11 -0.47 0.14 0.02 -0.07 0.10 -0.06 0.13 -0.22 3 1 -0.11 0.47 -0.14 -0.02 -0.07 0.10 0.06 0.13 -0.22 4 1 -0.24 0.00 0.00 0.00 0.23 -0.07 0.00 -0.42 0.12 5 6 0.02 -0.05 0.04 -0.05 0.09 0.02 -0.03 -0.02 0.08 6 1 -0.27 -0.12 -0.16 0.37 0.10 0.07 -0.08 -0.11 -0.22 7 1 0.11 0.15 -0.02 -0.34 -0.29 -0.17 -0.14 -0.01 -0.22 8 1 0.11 0.21 0.06 0.21 -0.13 0.04 0.36 0.21 0.12 9 6 0.02 0.05 -0.04 0.05 0.09 0.02 0.03 -0.02 0.08 10 1 0.11 -0.15 0.02 0.34 -0.29 -0.17 0.14 -0.01 -0.22 11 1 -0.27 0.12 0.16 -0.37 0.10 0.07 0.08 -0.11 -0.22 12 1 0.11 -0.21 -0.06 -0.21 -0.13 0.04 -0.36 0.21 0.12 13 16 -0.04 0.00 0.00 0.00 -0.04 0.00 0.00 0.00 -0.06 16 17 18 E E A1 Frequencies -- 1371.0350 1371.0350 1407.9638 Red. masses -- 1.1458 1.1458 1.1500 Frc consts -- 1.2690 1.2690 1.3432 IR Inten -- 0.4965 0.4964 1.7700 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.08 0.04 0.00 -0.06 0.03 2 1 0.00 0.00 -0.01 0.16 0.38 -0.24 0.11 0.27 -0.17 3 1 0.00 0.00 0.01 -0.16 0.38 -0.24 -0.11 0.27 -0.17 4 1 -0.02 0.00 0.00 0.00 0.45 -0.02 0.00 0.31 -0.01 5 6 0.06 0.03 0.03 -0.03 -0.02 -0.02 0.05 0.03 0.03 6 1 -0.36 -0.05 -0.20 0.20 0.03 0.13 -0.29 -0.04 -0.17 7 1 -0.22 -0.28 -0.21 0.13 0.16 0.11 -0.18 -0.23 -0.17 8 1 -0.34 -0.18 -0.02 0.18 0.13 0.01 -0.27 -0.16 -0.01 9 6 0.06 -0.03 -0.03 0.03 -0.02 -0.02 -0.05 0.03 0.03 10 1 -0.22 0.28 0.21 -0.13 0.16 0.11 0.18 -0.23 -0.17 11 1 -0.36 0.05 0.20 -0.20 0.03 0.13 0.29 -0.04 -0.17 12 1 -0.34 0.18 0.02 -0.18 0.13 0.01 0.27 -0.16 -0.01 13 16 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 19 20 21 A2 E E Frequencies -- 1451.6716 1464.3513 1464.3513 Red. masses -- 1.0515 1.0480 1.0480 Frc consts -- 1.3056 1.3240 1.3240 IR Inten -- 0.0000 10.0950 10.0947 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.00 0.00 -0.02 -0.05 0.00 0.00 0.00 2 1 0.04 -0.06 0.27 0.31 0.27 0.33 0.01 -0.01 0.05 3 1 0.04 0.06 -0.27 -0.31 0.27 0.33 0.00 0.02 -0.04 4 1 0.42 0.00 0.00 0.00 -0.31 0.00 0.07 0.00 0.00 5 6 0.02 -0.03 0.00 -0.01 0.00 0.02 0.01 0.01 -0.04 6 1 0.04 0.07 0.27 0.19 -0.08 -0.20 -0.34 0.11 0.26 7 1 -0.07 0.00 -0.27 0.06 0.21 -0.13 -0.06 -0.35 0.31 8 1 -0.21 0.37 0.00 -0.11 -0.13 0.00 0.25 0.11 0.00 9 6 0.02 0.03 0.00 0.01 0.00 0.02 0.01 -0.01 0.04 10 1 -0.07 0.00 0.27 -0.05 0.20 -0.13 -0.06 0.35 -0.31 11 1 0.04 -0.07 -0.27 -0.19 -0.07 -0.20 -0.34 -0.11 -0.27 12 1 -0.21 -0.37 0.00 0.11 -0.13 0.00 0.25 -0.11 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 E E A1 Frequencies -- 1472.6507 1472.6507 1484.8082 Red. masses -- 1.0449 1.0449 1.0432 Frc consts -- 1.3351 1.3351 1.3550 IR Inten -- 24.9079 24.9080 42.0874 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.03 2 1 0.05 -0.11 0.38 -0.03 -0.02 -0.05 -0.22 -0.20 -0.23 3 1 0.05 0.11 -0.38 0.03 -0.02 -0.05 0.22 -0.20 -0.23 4 1 0.58 0.00 0.00 0.00 0.04 0.01 0.00 0.24 0.00 5 6 -0.01 0.02 0.01 -0.02 0.03 0.00 -0.01 0.00 0.03 6 1 -0.01 -0.07 -0.23 -0.07 -0.08 -0.30 0.28 -0.09 -0.23 7 1 0.06 0.03 0.15 0.10 -0.01 0.35 0.06 0.29 -0.23 8 1 0.12 -0.27 0.00 0.27 -0.43 0.00 -0.20 -0.12 0.00 9 6 -0.01 -0.02 -0.01 0.02 0.03 0.00 0.01 0.00 0.03 10 1 0.06 -0.03 -0.15 -0.10 -0.01 0.35 -0.06 0.29 -0.23 11 1 -0.01 0.07 0.23 0.07 -0.08 -0.31 -0.28 -0.09 -0.23 12 1 0.11 0.27 0.00 -0.27 -0.43 0.00 0.20 -0.12 0.00 13 16 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 25 26 27 A1 E E Frequencies -- 3073.5632 3074.6746 3074.6746 Red. masses -- 1.0286 1.0285 1.0285 Frc consts -- 5.7252 5.7289 5.7289 IR Inten -- 0.3998 3.0836 3.0840 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 0.03 -0.02 2 1 0.26 -0.15 -0.11 -0.01 0.01 0.00 0.38 -0.21 -0.15 3 1 -0.26 -0.15 -0.11 0.02 0.01 0.01 -0.38 -0.21 -0.15 4 1 0.00 0.04 0.35 0.00 0.00 -0.02 0.00 0.06 0.49 5 6 -0.02 -0.01 -0.01 0.02 0.01 0.01 0.02 0.01 0.01 6 1 0.00 0.30 -0.11 0.00 -0.37 0.13 0.00 -0.23 0.08 7 1 0.26 -0.15 -0.11 -0.31 0.18 0.13 -0.20 0.12 0.08 8 1 -0.03 -0.02 0.35 0.04 0.02 -0.42 0.03 0.02 -0.26 9 6 0.02 -0.01 -0.01 0.02 -0.01 -0.01 -0.01 0.01 0.01 10 1 -0.26 -0.15 -0.11 -0.33 -0.19 -0.13 0.18 0.10 0.07 11 1 0.00 0.30 -0.11 0.00 0.39 -0.13 0.00 -0.19 0.07 12 1 0.03 -0.02 0.35 0.04 -0.02 0.44 -0.02 0.01 -0.23 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A2 E E Frequencies -- 3183.5061 3184.5923 3184.5923 Red. masses -- 1.1062 1.1083 1.1083 Frc consts -- 6.6051 6.6226 6.6226 IR Inten -- 0.0000 8.3370 8.3364 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 0.00 2 1 0.33 -0.20 -0.13 -0.02 0.01 0.01 0.47 -0.28 -0.19 3 1 0.33 0.20 0.13 -0.02 -0.01 -0.01 0.47 0.28 0.19 4 1 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 5 6 0.03 -0.05 0.00 -0.03 0.06 0.00 -0.02 0.04 0.00 6 1 0.01 0.38 -0.13 -0.01 -0.46 0.16 0.00 -0.29 0.10 7 1 -0.33 0.19 0.13 0.40 -0.22 -0.16 0.26 -0.14 -0.10 8 1 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.01 9 6 0.03 0.05 0.00 0.03 0.06 0.00 -0.02 -0.03 0.00 10 1 -0.33 -0.19 -0.13 -0.42 -0.24 -0.17 0.22 0.12 0.09 11 1 0.01 -0.38 0.13 0.01 -0.48 0.17 0.00 0.25 -0.09 12 1 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 -0.01 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A1 E E Frequencies -- 3186.4851 3187.3720 3187.3720 Red. masses -- 1.1105 1.1104 1.1104 Frc consts -- 6.6436 6.6464 6.6464 IR Inten -- 3.0694 1.9532 1.9535 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.05 0.00 -0.03 -0.07 0.00 0.00 0.00 2 1 -0.21 0.12 0.08 -0.29 0.16 0.10 -0.01 0.00 0.00 3 1 0.21 0.12 0.08 0.29 0.16 0.10 -0.01 -0.01 0.00 4 1 0.00 0.04 0.45 0.00 0.07 0.64 0.00 0.00 0.00 5 6 0.02 0.01 -0.05 -0.01 -0.01 0.04 0.02 0.01 -0.06 6 1 0.00 -0.24 0.08 0.00 0.17 -0.05 0.00 -0.29 0.09 7 1 -0.21 0.12 0.08 0.14 -0.08 -0.05 -0.25 0.15 0.09 8 1 -0.04 -0.02 0.45 0.03 0.02 -0.32 -0.05 -0.03 0.56 9 6 -0.02 0.01 -0.05 0.01 -0.01 0.04 0.02 -0.01 0.06 10 1 0.21 0.12 0.08 -0.14 -0.08 -0.05 -0.25 -0.15 -0.09 11 1 0.00 -0.24 0.08 0.00 0.18 -0.05 0.00 0.29 -0.09 12 1 0.04 -0.02 0.45 -0.03 0.02 -0.32 -0.05 0.03 -0.55 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 -- 305.53746 305.53746 492.27190 X -0.56716 0.82361 0.00000 Y 0.82361 0.56716 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 0.28348 0.28348 0.17595 Rotational constants (GHZ): 5.90678 5.90678 3.66615 Zero-point vibrational energy 303484.8 (Joules/Mol) 72.53461 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 232.90 287.14 287.14 367.49 367.49 (Kelvin) 409.72 897.33 1012.91 1012.91 1320.61 1378.57 1378.57 1541.34 1541.34 1548.53 1972.61 1972.61 2025.74 2088.63 2106.87 2106.87 2118.81 2118.81 2136.31 4422.17 4423.77 4423.77 4580.35 4581.91 4581.91 4584.64 4585.91 4585.91 Zero-point correction= 0.115591 (Hartree/Particle) Thermal correction to Energy= 0.122214 Thermal correction to Enthalpy= 0.123158 Thermal correction to Gibbs Free Energy= 0.087288 Sum of electronic and zero-point Energies= -517.567682 Sum of electronic and thermal Energies= -517.561059 Sum of electronic and thermal Enthalpies= -517.560115 Sum of electronic and thermal Free Energies= -517.595985 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 76.691 22.444 75.496 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.941 Rotational 0.889 2.981 23.150 Vibrational 74.913 16.483 13.405 Vibration 1 0.622 1.889 2.528 Vibration 2 0.638 1.840 2.137 Vibration 3 0.638 1.840 2.137 Vibration 4 0.666 1.754 1.693 Vibration 5 0.666 1.754 1.693 Vibration 6 0.683 1.702 1.505 Q Log10(Q) Ln(Q) Total Bot 0.708575D-40 -40.149614 -92.447903 Total V=0 0.104366D+14 13.018559 29.976339 Vib (Bot) 0.104218D-51 -51.982057 -119.693109 Vib (Bot) 1 0.124820D+01 0.096284 0.221702 Vib (Bot) 2 0.999259D+00 -0.000322 -0.000741 Vib (Bot) 3 0.999259D+00 -0.000322 -0.000741 Vib (Bot) 4 0.762157D+00 -0.117955 -0.271602 Vib (Bot) 5 0.762157D+00 -0.117956 -0.271603 Vib (Bot) 6 0.673445D+00 -0.171698 -0.395349 Vib (V=0) 0.153503D+02 1.186116 2.731132 Vib (V=0) 1 0.184462D+01 0.265907 0.612273 Vib (V=0) 2 0.161737D+01 0.208810 0.480802 Vib (V=0) 3 0.161737D+01 0.208810 0.480802 Vib (V=0) 4 0.141153D+01 0.149690 0.344673 Vib (V=0) 5 0.141153D+01 0.149689 0.344673 Vib (V=0) 6 0.133877D+01 0.126705 0.291748 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.265797D+08 7.424551 17.095660 Rotational 0.255795D+05 4.407892 10.149547 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 -0.000025784 -0.000013827 2 1 0.000000344 0.000001278 0.000005663 3 1 -0.000000344 0.000001278 0.000005663 4 1 0.000000000 -0.000003457 0.000008327 5 6 0.000022330 0.000012892 -0.000013827 6 1 -0.000001279 -0.000000341 0.000005663 7 1 -0.000000935 -0.000000937 0.000005663 8 1 0.000002994 0.000001728 0.000008327 9 6 -0.000022330 0.000012892 -0.000013827 10 1 0.000000935 -0.000000937 0.000005663 11 1 0.000001279 -0.000000341 0.000005663 12 1 -0.000002994 0.000001728 0.000008327 13 16 0.000000000 0.000000000 -0.000017475 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025784 RMS 0.000009227 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 --- 0.00103 0.00165 0.00165 0.00642 0.00642 Eigenvalues --- 0.00993 0.04580 0.04908 0.04967 0.04967 Eigenvalues --- 0.06155 0.06155 0.10054 0.10103 0.10195 Eigenvalues --- 0.10195 0.10486 0.10486 0.14576 0.14576 Eigenvalues --- 0.17285 0.26007 0.29066 0.29066 0.53292 Eigenvalues --- 0.55083 0.55083 0.74675 0.76428 0.76428 Eigenvalues --- 0.86371 0.88774 0.88774 Angle between quadratic step and forces= 64.20 degrees. ClnCor: largest displacement from symmetrization is 1.12D-09 for atom 11. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 6.28D-16 for atom 6. TrRot= 0.000000 0.000000 0.000003 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 3.10715 -0.00003 0.00000 -0.00018 -0.00018 3.10697 Z1 -0.50162 -0.00001 0.00000 -0.00002 -0.00002 -0.50164 X2 -1.68391 0.00000 0.00000 0.00004 0.00004 -1.68387 Y2 4.10025 0.00000 0.00000 -0.00011 -0.00011 4.10014 Z2 0.15662 0.00001 0.00000 -0.00001 0.00000 0.15662 X3 1.68391 0.00000 0.00000 -0.00004 -0.00004 1.68387 Y3 4.10025 0.00000 0.00000 -0.00011 -0.00011 4.10014 Z3 0.15662 0.00001 0.00000 -0.00001 0.00000 0.15662 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 2.92715 0.00000 0.00000 -0.00028 -0.00028 2.92687 Z4 -2.55620 0.00001 0.00000 0.00001 0.00001 -2.55619 X5 -2.69087 0.00002 0.00000 0.00016 0.00016 -2.69071 Y5 -1.55358 0.00001 0.00000 0.00009 0.00009 -1.55348 Z5 -0.50162 -0.00001 0.00000 -0.00002 -0.00002 -0.50164 X6 -2.70897 0.00000 0.00000 0.00008 0.00008 -2.70889 Y6 -3.50844 0.00000 0.00000 0.00009 0.00009 -3.50835 Z6 0.15662 0.00001 0.00000 -0.00001 0.00000 0.15662 X7 -4.39288 0.00000 0.00000 0.00012 0.00012 -4.39276 Y7 -0.59182 0.00000 0.00000 0.00003 0.00003 -0.59179 Z7 0.15662 0.00001 0.00000 -0.00001 0.00000 0.15662 X8 -2.53499 0.00000 0.00000 0.00024 0.00024 -2.53475 Y8 -1.46358 0.00000 0.00000 0.00014 0.00014 -1.46344 Z8 -2.55620 0.00001 0.00000 0.00001 0.00001 -2.55619 X9 2.69087 -0.00002 0.00000 -0.00016 -0.00016 2.69071 Y9 -1.55358 0.00001 0.00000 0.00009 0.00009 -1.55348 Z9 -0.50162 -0.00001 0.00000 -0.00002 -0.00002 -0.50164 X10 4.39288 0.00000 0.00000 -0.00012 -0.00012 4.39276 Y10 -0.59182 0.00000 0.00000 0.00003 0.00003 -0.59179 Z10 0.15662 0.00001 0.00000 -0.00001 0.00000 0.15662 X11 2.70897 0.00000 0.00000 -0.00008 -0.00008 2.70889 Y11 -3.50844 0.00000 0.00000 0.00009 0.00009 -3.50835 Z11 0.15662 0.00001 0.00000 -0.00001 0.00000 0.15662 X12 2.53499 0.00000 0.00000 -0.00024 -0.00024 2.53475 Y12 -1.46358 0.00000 0.00000 0.00014 0.00014 -1.46344 Z12 -2.55620 0.00001 0.00000 0.00001 0.00001 -2.55619 X13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z13 0.98488 -0.00002 0.00000 0.00004 0.00005 0.98493 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000282 0.001800 YES RMS Displacement 0.000104 0.001200 YES Predicted change in Energy=-8.176597D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-273|Freq|RB3LYP|6-31G(d,p)|C3H9S1(1+)|MOM12 |20-Oct-2014|0||# freq b3lyp/6-31g(d,p) geom=connectivity integral=gri d=ultrafine||[S(CH3)3]+ FREQUENCY||1,1|C,0.,1.644233,-0.265447|H,-0.89 1086,2.169761,0.08288|H,0.891086,2.169761,0.08288|H,0.,1.548983,-1.352 685|C,-1.4239476887,-0.8221167442,-0.265447|H,-1.4335252871,-1.8565838 571,0.08288|H,-2.3246112871,-0.3131776312,0.08288|H,-1.341458769,-0.77 44917442,-1.352685|C,1.4239476887,-0.8221167442,-0.265447|H,2.32461128 71,-0.3131776312,0.08288|H,1.4335252871,-1.8565838571,0.08288|H,1.3414 58769,-0.7744917442,-1.352685|S,0.,-0.0000001628,0.521176||Version=EM6 4W-G09RevD.01|State=1-A1|HF=-517.683273|RMSD=8.753e-009|RMSF=9.227e-00 6|ZeroPoint=0.1155913|Thermal=0.1222143|Dipole=0.,0.,-0.3797764|Dipole Deriv=-0.1616537,0.,0.,0.,0.1651776,-0.1216616,0.,-0.0321769,-0.020279 2,0.0742375,0.0044669,0.0295906,0.0124639,0.0758866,0.0206729,0.023538 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