Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/106923/Gau-23606.inp" -scrdir="/home/scan-user-1/run/106923/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 23607. 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: ES64L-G09RevD.01 24-Apr-2013 6-Mar-2015 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.9019950.cx1b/rwf ----------------------------------------------------------------- # 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; ----------------------- kyh12_S(CH3)3_frequency ----------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 S 0. 0. -0.52124 C 0. 1.64405 0.26539 H 0.89104 2.16905 -0.08241 H -0.89104 2.16905 -0.08241 H 0. 1.54822 1.35245 C -1.42379 -0.82203 0.26539 H -2.32397 -0.31287 -0.08241 H -1.43294 -1.85619 -0.08241 H -1.3408 -0.77411 1.35245 C 1.42379 -0.82203 0.26539 H 1.3408 -0.77411 1.35245 H 1.43294 -1.85619 -0.08241 H 2.32397 -0.31287 -0.08241 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 16 0 0.000000 0.000000 -0.521241 2 6 0 0.000000 1.644050 0.265388 3 1 0 0.891036 2.169055 -0.082412 4 1 0 -0.891036 2.169055 -0.082412 5 1 0 0.000000 1.548223 1.352452 6 6 0 -1.423789 -0.822025 0.265388 7 1 0 -2.323975 -0.312867 -0.082412 8 1 0 -1.432938 -1.856188 -0.082412 9 1 0 -1.340801 -0.774112 1.352452 10 6 0 1.423789 -0.822025 0.265388 11 1 0 1.340801 -0.774112 1.352452 12 1 0 1.432938 -1.856188 -0.082412 13 1 0 2.323975 -0.312867 -0.082412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822549 0.000000 3 H 2.385648 1.091119 0.000000 4 H 2.385648 1.091119 1.782073 0.000000 5 H 2.430580 1.091280 1.799503 1.799503 0.000000 6 C 1.822549 2.847579 3.798150 3.057998 2.971020 7 H 2.385648 3.057998 4.061556 2.865877 3.305049 8 H 2.385648 3.798150 4.647950 4.061556 3.962595 9 H 2.430580 2.971020 3.962595 3.305049 2.681601 10 C 1.822549 2.847579 3.057998 3.798150 2.971020 11 H 2.430580 2.971020 3.305049 3.962595 2.681601 12 H 2.385648 3.798150 4.061556 4.647950 3.962595 13 H 2.385648 3.057998 2.865877 4.061556 3.305049 6 7 8 9 10 6 C 0.000000 7 H 1.091119 0.000000 8 H 1.091119 1.782073 0.000000 9 H 1.091280 1.799503 1.799503 0.000000 10 C 2.847579 3.798150 3.057998 2.971020 0.000000 11 H 2.971020 3.962595 3.305049 2.681601 1.091280 12 H 3.057998 4.061556 2.865877 3.305049 1.091119 13 H 3.798150 4.647950 4.061556 3.962595 1.091119 11 12 13 11 H 0.000000 12 H 1.799503 0.000000 13 H 1.799503 1.782073 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 16 0 0.000000 0.000000 0.521241 2 6 0 0.000000 1.644050 -0.265388 3 1 0 -0.891036 2.169055 0.082412 4 1 0 0.891036 2.169055 0.082412 5 1 0 0.000000 1.548223 -1.352452 6 6 0 1.423789 -0.822025 -0.265388 7 1 0 2.323975 -0.312867 0.082412 8 1 0 1.432938 -1.856188 0.082412 9 1 0 1.340801 -0.774112 -1.352452 10 6 0 -1.423789 -0.822025 -0.265388 11 1 0 -1.340801 -0.774112 -1.352452 12 1 0 -1.432938 -1.856188 0.082412 13 1 0 -2.323975 -0.312867 0.082412 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9085322 5.9085322 3.6674195 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 185.9675177726 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) = -517.683271895 A.U. after 11 cycles NFock= 11 Conv=0.92D-08 -V/T= 2.0049 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= 4.48D+00 7.16D-01. 15 vectors produced by pass 2 Test12= 1.23D-14 6.67D-09 XBig12= 2.06D-01 1.16D-01. 15 vectors produced by pass 3 Test12= 1.23D-14 6.67D-09 XBig12= 1.96D-03 1.53D-02. 15 vectors produced by pass 4 Test12= 1.23D-14 6.67D-09 XBig12= 9.09D-06 5.60D-04. 15 vectors produced by pass 5 Test12= 1.23D-14 6.67D-09 XBig12= 3.34D-08 3.32D-05. 6 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= 4.89D-14 3.92D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 99 with 15 vectors. Isotropic polarizability for W= 0.000000 47.88 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) (A2) (A1) (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 -- -89.16705 -10.41820 -10.41820 -10.41819 -8.22559 Alpha occ. eigenvalues -- -6.18819 -6.18819 -6.18208 -1.06916 -0.92105 Alpha occ. eigenvalues -- -0.92105 -0.81214 -0.66859 -0.66229 -0.66229 Alpha occ. eigenvalues -- -0.62227 -0.62227 -0.60292 -0.58069 -0.58069 Alpha occ. eigenvalues -- -0.51511 Alpha virt. eigenvalues -- -0.17624 -0.17624 -0.13429 -0.09925 -0.05794 Alpha virt. eigenvalues -- -0.05794 -0.05757 -0.02767 -0.02767 -0.00490 Alpha virt. eigenvalues -- -0.00490 0.01378 0.16084 0.17617 0.17617 Alpha virt. eigenvalues -- 0.23360 0.23360 0.25277 0.37266 0.39642 Alpha virt. eigenvalues -- 0.39642 0.45519 0.48776 0.48776 0.56405 Alpha virt. eigenvalues -- 0.58607 0.59294 0.59294 0.65060 0.65060 Alpha virt. eigenvalues -- 0.65519 0.66960 0.71073 0.71073 0.71758 Alpha virt. eigenvalues -- 0.71758 0.71862 0.80419 0.80419 1.09273 Alpha virt. eigenvalues -- 1.10825 1.10825 1.21604 1.24104 1.24104 Alpha virt. eigenvalues -- 1.31717 1.31717 1.39918 1.74955 1.81919 Alpha virt. eigenvalues -- 1.81919 1.82581 1.82593 1.84407 1.84407 Alpha virt. eigenvalues -- 1.87324 1.87324 1.89777 1.91344 1.91344 Alpha virt. eigenvalues -- 2.15042 2.15042 2.15289 2.15354 2.16444 Alpha virt. eigenvalues -- 2.16444 2.38478 2.42229 2.42229 2.59594 Alpha virt. eigenvalues -- 2.59594 2.62191 2.63379 2.63955 2.63955 Alpha virt. eigenvalues -- 2.93835 2.99113 2.99113 3.18744 3.20299 Alpha virt. eigenvalues -- 3.20299 3.21903 3.22676 3.22676 3.70243 Alpha virt. eigenvalues -- 4.20654 4.24002 4.24002 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 14.971755 0.250611 -0.030621 -0.030621 -0.032239 0.250611 2 C 0.250611 5.162627 0.381989 0.381989 0.376178 -0.030111 3 H -0.030621 0.381989 0.461962 -0.014746 -0.018468 0.002101 4 H -0.030621 0.381989 -0.014746 0.461962 -0.018468 -0.000572 5 H -0.032239 0.376178 -0.018468 -0.018468 0.492341 -0.004108 6 C 0.250611 -0.030111 0.002101 -0.000572 -0.004108 5.162627 7 H -0.030621 -0.000572 0.000001 0.001498 -0.000284 0.381989 8 H -0.030621 0.002101 -0.000053 0.000001 0.000005 0.381989 9 H -0.032239 -0.004108 0.000005 -0.000284 0.004034 0.376178 10 C 0.250611 -0.030111 -0.000572 0.002101 -0.004108 -0.030111 11 H -0.032239 -0.004108 -0.000284 0.000005 0.004034 -0.004108 12 H -0.030621 0.002101 0.000001 -0.000053 0.000005 -0.000572 13 H -0.030621 -0.000572 0.001498 0.000001 -0.000284 0.002101 7 8 9 10 11 12 1 S -0.030621 -0.030621 -0.032239 0.250611 -0.032239 -0.030621 2 C -0.000572 0.002101 -0.004108 -0.030111 -0.004108 0.002101 3 H 0.000001 -0.000053 0.000005 -0.000572 -0.000284 0.000001 4 H 0.001498 0.000001 -0.000284 0.002101 0.000005 -0.000053 5 H -0.000284 0.000005 0.004034 -0.004108 0.004034 0.000005 6 C 0.381989 0.381989 0.376178 -0.030111 -0.004108 -0.000572 7 H 0.461962 -0.014746 -0.018468 0.002101 0.000005 0.000001 8 H -0.014746 0.461962 -0.018468 -0.000572 -0.000284 0.001498 9 H -0.018468 -0.018468 0.492341 -0.004108 0.004034 -0.000284 10 C 0.002101 -0.000572 -0.004108 5.162627 0.376178 0.381989 11 H 0.000005 -0.000284 0.004034 0.376178 0.492341 -0.018468 12 H 0.000001 0.001498 -0.000284 0.381989 -0.018468 0.461962 13 H -0.000053 0.000001 0.000005 0.381989 -0.018468 -0.014746 13 1 S -0.030621 2 C -0.000572 3 H 0.001498 4 H 0.000001 5 H -0.000284 6 C 0.002101 7 H -0.000053 8 H 0.000001 9 H 0.000005 10 C 0.381989 11 H -0.018468 12 H -0.014746 13 H 0.461962 Mulliken charges: 1 1 S 0.556851 2 C -0.488015 3 H 0.217186 4 H 0.217186 5 H 0.201360 6 C -0.488015 7 H 0.217186 8 H 0.217186 9 H 0.201360 10 C -0.488015 11 H 0.201360 12 H 0.217186 13 H 0.217186 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.556851 2 C 0.147716 6 C 0.147716 10 C 0.147716 APT charges: 1 1 S 0.387706 2 C -0.005682 3 H 0.082664 4 H 0.082664 5 H 0.044449 6 C -0.005684 7 H 0.082665 8 H 0.082666 9 H 0.044450 10 C -0.005684 11 H 0.044450 12 H 0.082666 13 H 0.082665 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.387706 2 C 0.204096 6 C 0.204098 10 C 0.204098 Electronic spatial extent (au): = 413.8495 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.9663 Tot= 0.9663 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.8925 YY= -22.8925 ZZ= -30.6389 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5822 YY= 2.5822 ZZ= -5.1643 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 2.9932 ZZZ= -5.4588 XYY= 0.0000 XXY= -2.9932 XXZ= 0.7790 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.7790 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -194.1578 YYYY= -194.1578 ZZZZ= -76.3931 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -2.5811 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -64.7193 XXZZ= -50.5087 YYZZ= -50.5087 XXYZ= 2.5811 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.859675177726D+02 E-N=-1.583561399511D+03 KE= 5.151342638662D+02 Symmetry A' KE= 4.360024741482D+02 Symmetry A" KE= 7.913178971807D+01 Exact polarizability: 52.209 0.000 52.210 0.000 0.000 39.230 Approx polarizability: 72.263 0.000 72.263 0.000 0.000 57.960 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 --- -18.2638 -18.2625 -16.5084 -0.0043 -0.0038 0.0027 Low frequencies --- 153.3109 192.8953 192.8953 Diagonal vibrational polarizability: 0.9151226 0.9151247 0.9949216 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 -- 153.2946 192.8780 192.8780 Red. masses -- 1.0178 1.0383 1.0383 Frc consts -- 0.0141 0.0228 0.0228 IR Inten -- 0.0000 0.0597 0.0597 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 2 6 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.04 3 1 -0.15 -0.12 -0.26 0.26 0.19 0.36 0.00 -0.01 0.06 4 1 -0.15 0.12 0.26 0.26 -0.19 -0.36 0.00 -0.01 0.05 5 1 0.35 0.00 0.00 -0.44 0.00 0.00 0.00 0.04 0.04 6 6 -0.01 -0.02 0.00 0.01 0.00 0.03 0.00 0.01 -0.02 7 1 -0.02 0.19 -0.26 -0.02 0.16 -0.13 -0.02 0.27 -0.34 8 1 0.18 0.08 0.26 0.14 0.07 0.23 0.25 0.11 0.28 9 1 -0.17 -0.30 0.00 -0.08 -0.21 0.03 -0.21 -0.32 -0.02 10 6 -0.01 0.02 0.00 0.01 0.00 -0.03 0.00 0.01 -0.02 11 1 -0.17 0.30 0.00 -0.08 0.21 -0.03 0.21 -0.32 -0.02 12 1 0.18 -0.08 -0.26 0.14 -0.07 -0.23 -0.25 0.11 0.28 13 1 -0.02 -0.19 0.26 -0.02 -0.16 0.13 0.02 0.27 -0.34 4 5 6 E E A1 Frequencies -- 254.7316 254.7317 284.0802 Red. masses -- 2.5343 2.5343 2.8043 Frc consts -- 0.0969 0.0969 0.1333 IR Inten -- 0.0824 0.0824 0.0196 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.09 0.00 -0.09 0.00 0.00 0.00 0.00 0.17 2 6 0.00 0.13 0.06 0.24 0.00 0.00 0.00 -0.13 -0.10 3 1 0.00 0.10 0.11 0.33 0.23 -0.12 0.00 -0.04 -0.25 4 1 0.00 0.10 0.11 0.33 -0.23 0.12 0.00 -0.04 -0.25 5 1 0.00 0.21 0.05 0.37 0.00 0.00 0.00 -0.41 -0.08 6 6 -0.16 -0.15 -0.03 -0.04 0.16 -0.05 -0.11 0.06 -0.10 7 1 -0.01 -0.33 -0.15 -0.09 0.24 -0.04 -0.03 0.02 -0.25 8 1 -0.36 -0.12 0.05 0.11 0.13 -0.15 -0.04 0.02 -0.25 9 1 -0.25 -0.22 -0.03 -0.07 0.25 -0.05 -0.35 0.20 -0.08 10 6 0.16 -0.15 -0.03 -0.04 -0.16 0.05 0.11 0.06 -0.10 11 1 0.25 -0.22 -0.03 -0.07 -0.25 0.05 0.35 0.20 -0.08 12 1 0.36 -0.12 0.05 0.11 -0.13 0.15 0.04 0.02 -0.25 13 1 0.01 -0.33 -0.15 -0.09 -0.24 0.04 0.03 0.02 -0.25 7 8 9 A1 E E Frequencies -- 623.9575 704.2689 704.2692 Red. masses -- 4.9196 6.1138 6.1138 Frc consts -- 1.1285 1.7867 1.7867 IR Inten -- 2.3502 1.1516 1.1515 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.16 0.25 0.00 0.00 0.00 0.25 0.00 2 6 0.00 0.29 -0.11 0.04 0.00 0.00 0.00 -0.40 0.18 3 1 -0.02 0.28 -0.16 -0.05 -0.20 0.08 0.04 -0.31 0.16 4 1 0.02 0.28 -0.16 -0.05 0.20 -0.08 -0.04 -0.31 0.16 5 1 0.00 0.09 -0.09 -0.06 0.00 0.00 0.00 -0.25 0.17 6 6 0.25 -0.14 -0.11 -0.29 0.19 0.15 0.19 -0.07 -0.09 7 1 0.26 -0.12 -0.16 -0.17 0.03 0.09 0.27 -0.18 -0.15 8 1 0.23 -0.16 -0.16 -0.31 0.19 0.18 -0.05 -0.04 -0.01 9 1 0.08 -0.05 -0.09 -0.21 0.08 0.14 0.08 -0.11 -0.08 10 6 -0.25 -0.14 -0.11 -0.29 -0.19 -0.15 -0.19 -0.07 -0.09 11 1 -0.08 -0.05 -0.09 -0.21 -0.08 -0.14 -0.08 -0.11 -0.08 12 1 -0.23 -0.16 -0.16 -0.31 -0.19 -0.18 0.05 -0.04 -0.01 13 1 -0.26 -0.12 -0.16 -0.17 -0.03 -0.09 -0.27 -0.18 -0.15 10 11 12 A2 E E Frequencies -- 916.6419 957.1655 957.1655 Red. masses -- 1.1569 1.1711 1.1711 Frc consts -- 0.5727 0.6322 0.6322 IR Inten -- 0.0000 1.1003 1.1001 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 -0.02 0.00 -0.02 0.00 0.00 2 6 -0.07 0.00 0.00 0.00 0.03 0.08 0.03 0.00 0.00 3 1 0.10 0.35 -0.12 -0.06 0.18 -0.28 -0.04 -0.17 0.07 4 1 0.10 -0.35 0.12 0.06 0.18 -0.28 -0.04 0.17 -0.07 5 1 0.17 0.00 0.00 0.00 -0.57 0.14 -0.10 0.00 0.00 6 6 0.03 0.06 0.00 0.00 0.03 -0.04 0.03 0.00 0.07 7 1 0.26 -0.26 -0.12 0.02 -0.09 0.08 0.22 -0.10 -0.28 8 1 -0.35 0.09 0.12 -0.21 0.11 0.20 0.02 -0.09 -0.21 9 1 -0.09 -0.15 0.00 0.21 -0.21 -0.07 -0.45 0.20 0.12 10 6 0.03 -0.06 0.00 0.00 0.03 -0.04 0.03 0.00 -0.07 11 1 -0.09 0.15 0.00 -0.20 -0.21 -0.07 -0.45 -0.21 -0.12 12 1 -0.35 -0.09 -0.12 0.21 0.11 0.20 0.02 0.09 0.21 13 1 0.26 0.26 0.12 -0.02 -0.09 0.08 0.22 0.10 0.28 13 14 15 E E A1 Frequencies -- 1070.5393 1070.5394 1075.5902 Red. masses -- 1.3312 1.3312 1.3709 Frc consts -- 0.8989 0.8989 0.9344 IR Inten -- 11.2257 11.2259 11.9755 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 0.00 0.00 0.00 0.04 0.00 0.00 0.00 0.06 2 6 -0.12 0.00 0.00 0.00 0.01 0.05 0.00 -0.03 -0.08 3 1 0.11 0.47 -0.14 -0.02 0.07 -0.10 0.06 -0.13 0.22 4 1 0.11 -0.47 0.14 0.02 0.07 -0.10 -0.06 -0.13 0.22 5 1 0.24 0.00 0.00 0.00 -0.23 0.07 0.00 0.42 -0.12 6 6 -0.02 -0.05 0.04 -0.05 -0.09 -0.02 -0.03 0.02 -0.08 7 1 -0.11 0.15 -0.02 -0.34 0.29 0.17 -0.14 0.01 0.22 8 1 0.27 -0.12 -0.16 0.37 -0.10 -0.07 -0.08 0.11 0.22 9 1 -0.11 0.21 0.06 0.21 0.13 -0.04 0.36 -0.21 -0.12 10 6 -0.02 0.05 -0.04 0.05 -0.09 -0.02 0.03 0.02 -0.08 11 1 -0.11 -0.21 -0.06 -0.21 0.13 -0.04 -0.36 -0.21 -0.12 12 1 0.27 0.12 0.16 -0.37 -0.10 -0.07 0.08 0.11 0.22 13 1 -0.11 -0.15 0.02 0.34 0.29 0.17 0.14 0.01 0.22 16 17 18 E E A1 Frequencies -- 1370.2299 1370.2299 1407.1726 Red. masses -- 1.1457 1.1457 1.1499 Frc consts -- 1.2673 1.2673 1.3415 IR Inten -- 0.5022 0.5021 1.7576 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.08 0.04 0.00 -0.06 0.03 3 1 0.00 0.00 -0.01 0.16 0.38 -0.24 0.11 0.27 -0.17 4 1 0.00 0.00 0.01 -0.16 0.38 -0.24 -0.11 0.27 -0.17 5 1 -0.02 0.00 0.00 0.00 0.45 -0.02 0.00 0.31 -0.01 6 6 0.06 -0.03 -0.03 0.03 -0.02 -0.02 -0.05 0.03 0.03 7 1 -0.22 0.28 0.21 -0.13 0.16 0.11 0.18 -0.23 -0.17 8 1 -0.36 0.05 0.20 -0.20 0.03 0.13 0.29 -0.04 -0.17 9 1 -0.34 0.18 0.02 -0.18 0.13 0.01 0.27 -0.16 -0.01 10 6 0.06 0.03 0.03 -0.03 -0.02 -0.02 0.05 0.03 0.03 11 1 -0.34 -0.18 -0.02 0.18 0.13 0.01 -0.27 -0.16 -0.01 12 1 -0.36 -0.05 -0.20 0.20 0.03 0.13 -0.29 -0.04 -0.17 13 1 -0.22 -0.28 -0.21 0.13 0.16 0.11 -0.18 -0.23 -0.17 19 20 21 A2 E E Frequencies -- 1451.4988 1463.6972 1463.6972 Red. masses -- 1.0516 1.0479 1.0479 Frc consts -- 1.3053 1.3228 1.3228 IR Inten -- 0.0000 10.2748 10.2746 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.04 0.00 0.00 0.00 -0.02 -0.05 0.00 0.00 0.00 3 1 0.04 -0.06 0.27 0.31 0.27 0.33 -0.01 0.01 -0.04 4 1 0.04 0.06 -0.27 -0.31 0.27 0.33 -0.01 -0.01 0.04 5 1 0.42 0.00 0.00 0.00 -0.32 0.00 -0.06 0.00 0.00 6 6 0.02 0.03 0.00 0.01 0.00 0.02 -0.01 0.01 -0.04 7 1 -0.07 0.00 0.27 -0.05 0.20 -0.13 0.06 -0.35 0.30 8 1 0.03 -0.07 -0.27 -0.19 -0.08 -0.20 0.34 0.11 0.26 9 1 -0.21 -0.37 0.00 0.11 -0.13 0.00 -0.25 0.11 0.00 10 6 0.02 -0.03 0.00 -0.01 0.00 0.02 -0.01 -0.01 0.04 11 1 -0.21 0.37 0.00 -0.11 -0.13 0.00 -0.25 -0.11 0.00 12 1 0.03 0.07 0.27 0.19 -0.07 -0.20 0.34 -0.11 -0.27 13 1 -0.07 0.00 -0.27 0.05 0.20 -0.13 0.07 0.35 -0.31 22 23 24 E E A1 Frequencies -- 1472.5157 1472.5157 1484.2087 Red. masses -- 1.0449 1.0449 1.0431 Frc consts -- 1.3349 1.3349 1.3538 IR Inten -- 24.7291 24.7292 42.0945 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 2 6 -0.05 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.03 3 1 0.05 -0.11 0.38 -0.03 -0.01 -0.05 -0.22 -0.20 -0.23 4 1 0.05 0.11 -0.38 0.03 -0.01 -0.05 0.22 -0.20 -0.23 5 1 0.58 0.00 0.00 0.00 0.04 0.01 0.00 0.24 0.00 6 6 -0.01 -0.02 -0.01 0.02 0.03 0.00 0.01 0.00 0.03 7 1 0.06 -0.03 -0.15 -0.10 -0.01 0.35 -0.06 0.29 -0.23 8 1 -0.01 0.07 0.23 0.07 -0.08 -0.31 -0.28 -0.09 -0.23 9 1 0.12 0.27 0.00 -0.27 -0.43 0.00 0.20 -0.12 0.00 10 6 -0.01 0.02 0.01 -0.02 0.03 0.00 -0.01 0.00 0.03 11 1 0.12 -0.27 0.00 0.27 -0.43 0.00 -0.20 -0.12 0.00 12 1 -0.01 -0.07 -0.23 -0.07 -0.08 -0.31 0.28 -0.09 -0.23 13 1 0.06 0.03 0.15 0.10 -0.01 0.35 0.06 0.29 -0.23 25 26 27 A1 E E Frequencies -- 3076.3311 3077.4697 3077.4697 Red. masses -- 1.0287 1.0286 1.0286 Frc consts -- 5.7358 5.7396 5.7396 IR Inten -- 0.3804 3.0298 3.0302 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 0.03 -0.02 3 1 -0.26 0.15 0.10 0.01 -0.01 0.00 0.37 -0.21 -0.15 4 1 0.26 0.15 0.10 0.00 0.00 0.00 -0.37 -0.21 -0.15 5 1 0.00 -0.04 -0.36 0.00 0.00 0.01 0.00 0.06 0.50 6 6 -0.02 0.01 0.01 0.02 -0.01 -0.01 -0.01 0.01 0.01 7 1 0.26 0.15 0.10 -0.31 -0.18 -0.13 0.19 0.11 0.08 8 1 0.00 -0.30 0.10 0.00 0.37 -0.13 0.00 -0.22 0.07 9 1 -0.03 0.02 -0.36 0.04 -0.02 0.43 -0.03 0.01 -0.26 10 6 0.02 0.01 0.01 0.02 0.01 0.02 0.01 0.01 0.01 11 1 0.03 0.02 -0.36 0.04 0.02 -0.44 0.02 0.01 -0.24 12 1 0.00 -0.30 0.10 0.00 -0.38 0.13 0.00 -0.20 0.07 13 1 -0.26 0.15 0.10 -0.32 0.19 0.13 -0.18 0.11 0.07 28 29 30 A2 A1 E Frequencies -- 3187.9255 3188.6841 3189.0076 Red. masses -- 1.1062 1.1104 1.1086 Frc consts -- 6.6238 6.6519 6.6424 IR Inten -- 0.0000 3.0772 7.6244 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.05 0.00 0.00 0.00 0.02 0.05 0.00 0.00 -0.01 3 1 -0.33 0.20 0.13 0.21 -0.12 -0.08 -0.02 0.01 0.01 4 1 -0.33 -0.20 -0.13 -0.21 -0.12 -0.08 0.03 0.01 0.01 5 1 0.01 0.00 0.00 0.00 -0.04 -0.44 0.00 0.01 0.07 6 6 -0.03 -0.05 0.00 0.02 -0.01 0.05 0.03 0.06 0.00 7 1 0.33 0.19 0.13 -0.21 -0.13 -0.08 -0.42 -0.24 -0.17 8 1 0.00 0.38 -0.13 0.00 0.24 -0.08 0.01 -0.45 0.16 9 1 0.00 -0.01 0.00 -0.04 0.02 -0.44 0.00 0.01 -0.04 10 6 -0.03 0.05 0.00 -0.02 -0.01 0.05 -0.04 0.06 0.00 11 1 0.00 0.01 0.00 0.04 0.02 -0.44 0.00 0.01 -0.03 12 1 0.00 -0.38 0.13 0.00 0.24 -0.08 -0.01 -0.45 0.16 13 1 0.33 -0.19 -0.13 0.21 -0.13 -0.08 0.42 -0.24 -0.17 31 32 33 E E E Frequencies -- 3189.0076 3189.5418 3189.5418 Red. masses -- 1.1086 1.1101 1.1101 Frc consts -- 6.6424 6.6536 6.6536 IR Inten -- 7.6238 2.7905 2.7908 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.08 0.00 0.00 0.00 0.03 0.07 -0.01 0.00 0.00 3 1 0.46 -0.27 -0.19 0.30 -0.17 -0.11 0.05 -0.03 -0.02 4 1 0.46 0.27 0.19 -0.30 -0.17 -0.11 0.05 0.03 0.02 5 1 -0.01 0.00 0.00 0.00 -0.06 -0.63 0.00 0.00 0.00 6 6 -0.02 -0.04 0.01 -0.01 0.01 -0.04 -0.03 0.01 -0.06 7 1 0.22 0.12 0.09 0.10 0.06 0.04 0.28 0.16 0.10 8 1 0.00 0.30 -0.10 0.00 -0.22 0.07 0.00 -0.27 0.08 9 1 -0.01 0.00 -0.06 0.03 -0.02 0.31 0.05 -0.03 0.55 10 6 -0.02 0.03 -0.01 0.01 0.01 -0.04 -0.03 -0.01 0.06 11 1 -0.01 0.00 0.06 -0.03 -0.02 0.32 0.05 0.03 -0.54 12 1 0.00 -0.29 0.10 0.00 -0.22 0.07 0.00 0.27 -0.08 13 1 0.21 -0.12 -0.09 -0.10 0.06 0.04 0.28 -0.16 -0.10 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 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 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Molecular mass: 77.04250 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 305.44662 305.44662 492.10111 X -0.59615 0.80288 0.00000 Y 0.80288 0.59615 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 0.28356 0.28356 0.17601 Rotational constants (GHZ): 5.90853 5.90853 3.66742 Zero-point vibrational energy 303453.6 (Joules/Mol) 72.52714 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 220.56 277.51 277.51 366.50 366.50 (Kelvin) 408.73 897.73 1013.28 1013.29 1318.84 1377.15 1377.15 1540.27 1540.27 1547.53 1971.45 1971.45 2024.60 2088.38 2105.93 2105.93 2118.62 2118.62 2135.44 4426.15 4427.79 4427.79 4586.71 4587.80 4588.26 4588.26 4589.03 4589.03 Zero-point correction= 0.115579 (Hartree/Particle) Thermal correction to Energy= 0.122242 Thermal correction to Enthalpy= 0.123186 Thermal correction to Gibbs Free Energy= 0.087200 Sum of electronic and zero-point Energies= -517.567693 Sum of electronic and thermal Energies= -517.561030 Sum of electronic and thermal Enthalpies= -517.560086 Sum of electronic and thermal Free Energies= -517.596072 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 76.708 22.482 75.739 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.941 Rotational 0.889 2.981 23.149 Vibrational 74.930 16.521 13.649 Vibration 1 0.619 1.899 2.631 Vibration 2 0.635 1.850 2.200 Vibration 3 0.635 1.850 2.200 Vibration 4 0.665 1.755 1.698 Vibration 5 0.665 1.755 1.698 Vibration 6 0.682 1.703 1.509 Q Log10(Q) Ln(Q) Total Bot 0.777936D-40 -40.109056 -92.354515 Total V=0 0.113148D+14 13.053646 30.057132 Vib (Bot) 0.114474D-51 -51.941295 -119.599251 Vib (Bot) 1 0.132147D+01 0.121057 0.278745 Vib (Bot) 2 0.103656D+01 0.015594 0.035907 Vib (Bot) 3 0.103656D+01 0.015594 0.035907 Vib (Bot) 4 0.764455D+00 -0.116648 -0.268592 Vib (Bot) 5 0.764454D+00 -0.116648 -0.268593 Vib (Bot) 6 0.675322D+00 -0.170489 -0.392566 Vib (V=0) 0.166498D+02 1.221408 2.812396 Vib (V=0) 1 0.191290D+01 0.281692 0.648620 Vib (V=0) 2 0.165085D+01 0.217708 0.501290 Vib (V=0) 3 0.165085D+01 0.217708 0.501290 Vib (V=0) 4 0.141345D+01 0.150280 0.346034 Vib (V=0) 5 0.141345D+01 0.150280 0.346033 Vib (V=0) 6 0.134027D+01 0.127193 0.292874 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.265797D+08 7.424551 17.095660 Rotational 0.255675D+05 4.407688 10.149076 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000000 0.000000000 -0.000121336 2 6 0.000000000 -0.000348235 0.000202588 3 1 0.000200826 0.000197076 -0.000124847 4 1 -0.000200826 0.000197076 -0.000124847 5 1 0.000000000 0.000016344 0.000087552 6 6 0.000301580 0.000174117 0.000202588 7 1 -0.000271086 0.000075382 -0.000124847 8 1 -0.000070260 -0.000272459 -0.000124847 9 1 -0.000014154 -0.000008172 0.000087552 10 6 -0.000301580 0.000174117 0.000202588 11 1 0.000014154 -0.000008172 0.000087552 12 1 0.000070260 -0.000272459 -0.000124847 13 1 0.000271086 0.000075382 -0.000124847 ------------------------------------------------------------------- Cartesian Forces: Max 0.000348235 RMS 0.000167484 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 --- 0.00092 0.00156 0.00156 0.00638 0.00638 Eigenvalues --- 0.00987 0.04569 0.04907 0.04963 0.04963 Eigenvalues --- 0.06150 0.06150 0.10052 0.10095 0.10186 Eigenvalues --- 0.10186 0.10482 0.10482 0.14569 0.14570 Eigenvalues --- 0.17286 0.26022 0.29099 0.29100 0.53349 Eigenvalues --- 0.55141 0.55141 0.74887 0.76529 0.76529 Eigenvalues --- 0.86449 0.88981 0.88981 Angle between quadratic step and forces= 59.49 degrees. ClnCor: largest displacement from symmetrization is 2.88D-09 for atom 8. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.44D-16 for atom 11. TrRot= 0.000000 0.000000 0.000140 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 -0.98500 -0.00012 0.00000 0.00022 0.00036 -0.98464 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 3.10680 -0.00035 0.00000 0.00017 0.00017 3.10697 Z2 0.50151 0.00020 0.00000 0.00027 0.00041 0.50192 X3 1.68381 0.00020 0.00000 0.00005 0.00005 1.68387 Y3 4.09892 0.00020 0.00000 0.00122 0.00122 4.10014 Z3 -0.15574 -0.00012 0.00000 -0.00076 -0.00062 -0.15635 X4 -1.68381 -0.00020 0.00000 -0.00005 -0.00005 -1.68387 Y4 4.09892 0.00020 0.00000 0.00122 0.00122 4.10014 Z4 -0.15574 -0.00012 0.00000 -0.00076 -0.00062 -0.15635 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 2.92572 0.00002 0.00000 0.00117 0.00117 2.92689 Z5 2.55576 0.00009 0.00000 0.00056 0.00070 2.55647 X6 -2.69057 0.00030 0.00000 -0.00015 -0.00015 -2.69072 Y6 -1.55340 0.00017 0.00000 -0.00008 -0.00008 -1.55349 Z6 0.50151 0.00020 0.00000 0.00027 0.00041 0.50192 X7 -4.39168 -0.00027 0.00000 -0.00109 -0.00109 -4.39276 Y7 -0.59123 0.00008 0.00000 -0.00056 -0.00056 -0.59180 Z7 -0.15574 -0.00012 0.00000 -0.00076 -0.00062 -0.15635 X8 -2.70786 -0.00007 0.00000 -0.00103 -0.00103 -2.70889 Y8 -3.50769 -0.00027 0.00000 -0.00066 -0.00066 -3.50834 Z8 -0.15574 -0.00012 0.00000 -0.00076 -0.00062 -0.15635 X9 -2.53375 -0.00001 0.00000 -0.00101 -0.00101 -2.53476 Y9 -1.46286 -0.00001 0.00000 -0.00059 -0.00059 -1.46344 Z9 2.55576 0.00009 0.00000 0.00056 0.00070 2.55647 X10 2.69057 -0.00030 0.00000 0.00015 0.00015 2.69072 Y10 -1.55340 0.00017 0.00000 -0.00008 -0.00008 -1.55349 Z10 0.50151 0.00020 0.00000 0.00027 0.00041 0.50192 X11 2.53375 0.00001 0.00000 0.00101 0.00101 2.53476 Y11 -1.46286 -0.00001 0.00000 -0.00059 -0.00059 -1.46344 Z11 2.55576 0.00009 0.00000 0.00056 0.00070 2.55647 X12 2.70786 0.00007 0.00000 0.00103 0.00103 2.70889 Y12 -3.50769 -0.00027 0.00000 -0.00066 -0.00066 -3.50834 Z12 -0.15574 -0.00012 0.00000 -0.00076 -0.00062 -0.15635 X13 4.39168 0.00027 0.00000 0.00109 0.00109 4.39276 Y13 -0.59123 0.00008 0.00000 -0.00056 -0.00056 -0.59180 Z13 -0.15574 -0.00012 0.00000 -0.00076 -0.00062 -0.15635 Item Value Threshold Converged? Maximum Force 0.000348 0.000450 YES RMS Force 0.000167 0.000300 YES Maximum Displacement 0.001223 0.001800 YES RMS Displacement 0.000671 0.001200 YES Predicted change in Energy=-1.121247D-06 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Fri Mar 6 14:28:27 2015.