Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/69812/Gau-14926.inp -scrdir=/home/scan-user-1/run/69812/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 14927. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 22-Jan-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3676947.cx1b/rwf ----------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity ----------------------------------------- 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=-5/1,2,3; 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+ Freq ------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: S -0.00013 0.00015 -0.52082 C 0.92079 1.36255 0.26537 H 1.95285 1.29875 -0.08425 H 0.47611 2.29672 -0.08261 H 0.8686 1.28343 1.35266 C 0.71998 -1.47852 0.2652 H 0.68084 -1.39253 1.35249 H 0.14732 -2.34064 -0.0816 H 1.7504 -1.56174 -0.08527 C -1.64058 0.11584 0.26537 H -2.10285 1.04055 -0.08494 H -2.22628 -0.73746 -0.08151 H -1.5461 0.1113 1.35261 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 -0.000126 0.000151 -0.520823 2 6 0 0.920790 1.362545 0.265366 3 1 0 1.952849 1.298753 -0.084245 4 1 0 0.476105 2.296720 -0.082608 5 1 0 0.868596 1.283434 1.352657 6 6 0 0.719979 -1.478516 0.265196 7 1 0 0.680835 -1.392532 1.352485 8 1 0 0.147320 -2.340635 -0.081603 9 1 0 1.750400 -1.561743 -0.085270 10 6 0 -1.640580 0.115837 0.265368 11 1 0 -2.102847 1.040554 -0.084936 12 1 0 -2.226280 -0.737459 -0.081505 13 1 0 -1.546099 0.111295 1.352605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822717 0.000000 3 H 2.385598 1.091532 0.000000 4 H 2.386013 1.091565 1.782334 0.000000 5 H 2.431341 1.091414 1.800146 1.800218 0.000000 6 C 1.822864 2.848149 3.058644 3.799059 2.972041 7 H 2.431575 2.971507 3.305333 3.963835 2.682545 8 H 2.386196 3.798972 4.062645 4.648996 3.963738 9 H 2.386118 3.059846 2.867651 4.063443 3.307604 10 C 1.822792 2.848666 3.799244 3.059035 2.973457 11 H 2.386183 3.060845 4.063907 2.868615 3.309855 12 H 2.385965 3.799261 4.648794 4.063143 3.964730 13 H 2.431485 2.972079 3.964496 3.305333 2.684150 6 7 8 9 10 6 C 0.000000 7 H 1.091386 0.000000 8 H 1.091539 1.800041 0.000000 9 H 1.091568 1.799928 1.782288 0.000000 10 C 2.848544 2.974217 3.057978 3.799469 0.000000 11 H 3.799560 3.966733 4.061490 4.649673 1.091561 12 H 3.057746 3.307078 2.864289 4.061212 1.091549 13 H 2.974066 2.687142 3.307050 3.966541 1.091344 11 12 13 11 H 0.000000 12 H 1.782296 0.000000 13 H 1.800004 1.799917 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 16 0 0.000126 -0.000151 -0.520823 2 6 0 -0.921377 -1.362148 0.265366 3 1 0 -1.953408 -1.297912 -0.084245 4 1 0 -0.477094 -2.296515 -0.082608 5 1 0 -0.869149 -1.283060 1.352657 6 6 0 -0.719342 1.478826 0.265196 7 1 0 -0.680235 1.392825 1.352485 8 1 0 -0.146312 2.340698 -0.081603 9 1 0 -1.749727 1.562497 -0.085270 10 6 0 1.640530 -0.116544 0.265368 11 1 0 2.102399 -1.041460 -0.084936 12 1 0 2.226597 0.736500 -0.081505 13 1 0 1.546051 -0.111961 1.352605 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9071965 5.9051745 3.6649251 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9250378707 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess 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 of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=19065846. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.683271459 A.U. after 11 cycles Convg = 0.4569D-08 -V/T = 2.0050 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 doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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=18796819. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=5. 39 vectors produced by pass 0 Test12= 4.40D-15 2.38D-09 XBig12= 3.65D+01 2.76D+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 6.39D-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 6.91D-05. 10 vectors produced by pass 5 Test12= 4.40D-15 2.38D-09 XBig12= 5.33D-11 1.61D-06. 3 vectors produced by pass 6 Test12= 4.40D-15 2.38D-09 XBig12= 2.65D-14 3.45D-08. Inverted reduced A of dimension 208 with in-core refinement. Isotropic polarizability for W= 0.000000 47.91 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 -- -89.16705 -10.41828 -10.41827 -10.41825 -8.22557 Alpha occ. eigenvalues -- -6.18818 -6.18818 -6.18206 -1.06899 -0.92094 Alpha occ. eigenvalues -- -0.92090 -0.81205 -0.66845 -0.66216 -0.66214 Alpha occ. eigenvalues -- -0.62223 -0.62220 -0.60273 -0.58059 -0.58059 Alpha occ. eigenvalues -- -0.51507 Alpha virt. eigenvalues -- -0.17627 -0.17620 -0.13434 -0.09935 -0.05809 Alpha virt. eigenvalues -- -0.05802 -0.05746 -0.02784 -0.02771 -0.00514 Alpha virt. eigenvalues -- -0.00479 0.01359 0.16091 0.17620 0.17623 Alpha virt. eigenvalues -- 0.23364 0.23369 0.25258 0.37262 0.39647 Alpha virt. eigenvalues -- 0.39648 0.45538 0.48772 0.48798 0.56397 Alpha virt. eigenvalues -- 0.58575 0.59298 0.59332 0.65039 0.65041 Alpha virt. eigenvalues -- 0.65522 0.66947 0.71054 0.71072 0.71722 Alpha virt. eigenvalues -- 0.71732 0.71846 0.80386 0.80389 1.09299 Alpha virt. eigenvalues -- 1.10776 1.10798 1.21616 1.24085 1.24094 Alpha virt. eigenvalues -- 1.31733 1.31741 1.39904 1.74935 1.81893 Alpha virt. eigenvalues -- 1.81898 1.82547 1.82575 1.84374 1.84382 Alpha virt. eigenvalues -- 1.87302 1.87310 1.89732 1.91303 1.91311 Alpha virt. eigenvalues -- 2.14996 2.15005 2.15231 2.15340 2.16398 Alpha virt. eigenvalues -- 2.16404 2.38443 2.42202 2.42229 2.59529 Alpha virt. eigenvalues -- 2.59536 2.62131 2.63310 2.63884 2.63890 Alpha virt. eigenvalues -- 2.93739 2.99017 2.99020 3.18698 3.20248 Alpha virt. eigenvalues -- 3.20253 3.21847 3.22607 3.22614 3.70234 Alpha virt. eigenvalues -- 4.20635 4.23988 4.23991 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 14.971705 0.250545 -0.030642 -0.030603 -0.032190 0.250588 2 C 0.250545 5.162734 0.381908 0.381900 0.376174 -0.030083 3 H -0.030642 0.381908 0.462125 -0.014782 -0.018454 -0.000567 4 H -0.030603 0.381900 -0.014782 0.462081 -0.018442 0.002099 5 H -0.032190 0.376174 -0.018454 -0.018442 0.492180 -0.004103 6 C 0.250588 -0.030083 -0.000567 0.002099 -0.004103 5.162855 7 H -0.032192 -0.004104 -0.000283 0.000005 0.004026 0.376162 8 H -0.030582 0.002097 0.000001 -0.000053 0.000005 0.381883 9 H -0.030605 -0.000563 0.001491 0.000000 -0.000283 0.381903 10 C 0.250548 -0.030064 0.002099 -0.000570 -0.004092 -0.030078 11 H -0.030601 -0.000563 0.000000 0.001489 -0.000281 0.002097 12 H -0.030592 0.002097 -0.000053 0.000001 0.000005 -0.000583 13 H -0.032188 -0.004099 0.000005 -0.000283 0.004014 -0.004075 7 8 9 10 11 12 1 S -0.032192 -0.030582 -0.030605 0.250548 -0.030601 -0.030592 2 C -0.004104 0.002097 -0.000563 -0.030064 -0.000563 0.002097 3 H -0.000283 0.000001 0.001491 0.002099 0.000000 -0.000053 4 H 0.000005 -0.000053 0.000000 -0.000570 0.001489 0.000001 5 H 0.004026 0.000005 -0.000283 -0.004092 -0.000281 0.000005 6 C 0.376162 0.381883 0.381903 -0.030078 0.002097 -0.000583 7 H 0.492205 -0.018449 -0.018471 -0.004073 0.000004 -0.000282 8 H -0.018449 0.462103 -0.014779 -0.000582 0.000001 0.001504 9 H -0.018471 -0.014779 0.462065 0.002097 -0.000052 0.000001 10 C -0.004073 -0.000582 0.002097 5.162790 0.381904 0.381889 11 H 0.000004 0.000001 -0.000052 0.381904 0.462046 -0.014782 12 H -0.000282 0.001504 0.000001 0.381889 -0.014782 0.462141 13 H 0.003991 -0.000282 0.000004 0.376174 -0.018462 -0.018457 13 1 S -0.032188 2 C -0.004099 3 H 0.000005 4 H -0.000283 5 H 0.004014 6 C -0.004075 7 H 0.003991 8 H -0.000282 9 H 0.000004 10 C 0.376174 11 H -0.018462 12 H -0.018457 13 H 0.492201 Mulliken atomic charges: 1 1 S 0.556811 2 C -0.487979 3 H 0.217152 4 H 0.217159 5 H 0.201441 6 C -0.488096 7 H 0.201460 8 H 0.217132 9 H 0.217191 10 C -0.488042 11 H 0.217201 12 H 0.217111 13 H 0.201458 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.556811 2 C 0.147773 6 C 0.147688 10 C 0.147728 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 APT atomic charges: 1 1 S 0.387660 2 C -0.005453 3 H 0.082532 4 H 0.082569 5 H 0.044520 6 C -0.005454 7 H 0.044487 8 H 0.082502 9 H 0.082565 10 C -0.005510 11 H 0.082579 12 H 0.082495 13 H 0.044509 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.387660 2 C 0.204168 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C 0.204100 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.204073 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 414.0482 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0002 Z= 0.9656 Tot= 0.9656 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.8865 YY= -22.8893 ZZ= -30.6371 XY= -0.0006 XZ= 0.0007 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5844 YY= 2.5817 ZZ= -5.1661 XY= -0.0006 XZ= 0.0007 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.9478 YYY= 0.6419 ZZZ= 5.4678 XYY= -2.9349 XXY= -0.6332 XXZ= -0.7846 XZZ= -0.0077 YZZ= -0.0062 YYZ= -0.7813 XYZ= 0.0030 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -194.3470 YYYY= -194.2560 ZZZZ= -76.3503 XXXY= -0.0161 XXXZ= 2.5459 YYYX= 0.0115 YYYZ= 0.5583 ZZZX= -0.0088 ZZZY= -0.0070 XXYY= -64.7529 XXZZ= -50.5122 YYZZ= -50.5193 XXYZ= -0.5386 YYXZ= -2.5240 ZZXY= -0.0127 N-N= 1.859250378707D+02 E-N=-1.583474836913D+03 KE= 5.151292936841D+02 Exact polarizability: 52.253 -0.003 52.246 0.000 0.002 39.244 Approx polarizability: 72.320 -0.002 72.310 -0.001 0.002 57.974 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 --- -19.8399 -9.2277 0.0015 0.0033 0.0037 13.7670 Low frequencies --- 161.0240 195.7996 204.5443 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 -- 160.9656 195.7827 204.5283 Red. masses -- 1.0183 1.0382 1.0414 Frc consts -- 0.0155 0.0234 0.0257 IR Inten -- 0.0011 0.0569 0.0569 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.01 0.00 2 6 0.01 -0.01 0.00 0.00 -0.01 -0.01 0.01 0.00 0.04 3 1 -0.08 0.22 0.31 0.10 -0.26 -0.33 0.02 -0.07 -0.01 4 1 -0.24 -0.01 -0.31 0.27 0.01 0.30 0.07 0.00 0.13 5 1 0.33 -0.22 0.00 -0.33 0.20 -0.01 -0.05 0.09 0.04 6 6 -0.02 -0.01 0.00 0.00 -0.01 0.04 0.01 0.00 -0.01 7 1 -0.28 -0.13 0.00 -0.13 -0.10 0.03 -0.39 -0.19 -0.01 8 1 0.16 -0.03 0.23 0.10 -0.01 0.18 0.32 -0.06 0.35 9 1 0.08 0.15 -0.23 0.05 0.10 -0.08 0.16 0.28 -0.36 10 6 0.00 0.02 0.01 0.01 0.00 -0.03 0.00 0.01 -0.02 11 1 -0.11 -0.13 0.25 -0.16 -0.18 0.24 0.14 0.17 -0.27 12 1 0.09 -0.14 -0.24 0.12 -0.20 -0.33 -0.12 0.19 0.21 13 1 0.01 0.32 0.00 0.06 0.35 -0.03 -0.01 -0.30 -0.02 4 5 6 A A A Frequencies -- 255.5988 258.2142 287.1081 Red. masses -- 2.5403 2.5372 2.7947 Frc consts -- 0.0978 0.0997 0.1357 IR Inten -- 0.0797 0.0940 0.0223 Atom AN X Y Z X Y Z X Y Z 1 16 -0.05 0.07 -0.01 0.07 0.05 -0.02 0.00 0.01 0.17 2 6 0.21 -0.08 0.03 0.01 0.15 0.07 -0.06 -0.10 -0.09 3 1 0.16 -0.33 0.15 0.00 0.20 0.09 -0.01 -0.03 -0.21 4 1 0.41 0.03 -0.05 -0.08 0.08 0.17 -0.02 -0.02 -0.24 5 1 0.33 -0.11 0.02 0.03 0.27 0.06 -0.19 -0.32 -0.07 6 6 -0.01 0.13 -0.05 -0.21 -0.09 0.00 -0.08 0.12 -0.11 7 1 -0.03 0.19 -0.05 -0.34 -0.17 0.00 -0.24 0.35 -0.09 8 1 0.04 0.07 -0.10 -0.38 0.07 0.13 -0.03 0.04 -0.22 9 1 0.00 0.15 -0.08 -0.19 -0.32 -0.13 -0.02 0.04 -0.30 10 6 -0.10 -0.17 0.04 0.08 -0.16 -0.04 0.13 -0.03 -0.11 11 1 -0.27 -0.25 0.01 -0.08 -0.20 -0.15 0.03 -0.02 -0.29 12 1 0.10 -0.27 0.15 0.20 -0.22 0.03 0.06 -0.03 -0.21 13 1 -0.18 -0.25 0.04 0.11 -0.26 -0.04 0.40 -0.10 -0.08 7 8 9 A A A Frequencies -- 623.4530 703.5531 704.1502 Red. masses -- 4.9163 6.1245 6.1083 Frc consts -- 1.1259 1.7861 1.7844 IR Inten -- 2.3483 1.1483 1.1470 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.16 0.19 -0.17 0.00 0.17 0.19 0.00 2 6 0.16 0.24 -0.11 0.06 0.03 -0.02 -0.22 -0.33 0.18 3 1 0.18 0.22 -0.16 0.10 0.22 -0.10 -0.19 -0.20 0.14 4 1 0.14 0.25 -0.16 -0.13 -0.10 0.06 -0.16 -0.29 0.17 5 1 0.05 0.08 -0.09 -0.03 0.06 -0.02 -0.15 -0.21 0.17 6 6 0.13 -0.26 -0.11 -0.15 0.34 0.17 0.09 -0.12 -0.07 7 1 0.04 -0.08 -0.09 -0.12 0.21 0.16 -0.01 -0.11 -0.06 8 1 0.10 -0.26 -0.16 -0.14 0.33 0.17 -0.08 0.04 0.02 9 1 0.15 -0.24 -0.16 -0.14 0.16 0.12 0.10 -0.28 -0.13 10 6 -0.29 0.02 -0.11 -0.31 0.00 -0.14 -0.24 0.05 -0.11 11 1 -0.28 0.04 -0.16 -0.12 0.07 -0.08 -0.34 0.01 -0.16 12 1 -0.28 0.00 -0.16 -0.36 0.02 -0.17 -0.04 -0.06 -0.03 13 1 -0.09 0.01 -0.09 -0.20 0.05 -0.13 -0.16 -0.04 -0.10 10 11 12 A A A Frequencies -- 918.4541 957.0587 957.9386 Red. masses -- 1.1572 1.1708 1.1708 Frc consts -- 0.5751 0.6318 0.6330 IR Inten -- 0.0000 1.0961 1.0951 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.01 0.02 0.00 2 6 -0.06 0.04 0.00 0.03 0.01 0.07 0.01 -0.03 -0.05 3 1 -0.12 -0.35 0.12 0.15 0.19 -0.27 -0.03 0.07 0.11 4 1 0.28 0.24 -0.12 -0.03 0.08 -0.19 -0.14 -0.20 0.22 5 1 0.15 -0.10 0.00 -0.31 -0.35 0.11 0.12 0.32 -0.08 6 6 0.06 0.03 0.00 0.03 0.01 0.01 0.01 -0.03 0.08 7 1 -0.16 -0.08 0.00 -0.11 0.00 0.01 -0.24 0.51 0.14 8 1 -0.24 0.28 0.12 -0.11 0.12 0.04 0.04 -0.19 -0.29 9 1 0.07 -0.36 -0.12 0.05 -0.19 -0.09 0.12 -0.12 -0.28 10 6 0.00 -0.07 0.00 0.03 0.01 -0.08 0.01 -0.03 -0.04 11 1 0.36 0.07 0.12 0.08 -0.08 0.23 0.23 0.00 0.18 12 1 -0.35 0.12 -0.12 0.23 0.02 0.29 -0.08 0.07 0.06 13 1 0.01 0.17 0.00 -0.52 0.00 -0.13 -0.23 0.10 -0.06 13 14 15 A A A Frequencies -- 1071.3393 1071.7944 1076.1563 Red. masses -- 1.3298 1.3282 1.3685 Frc consts -- 0.8992 0.8990 0.9338 IR Inten -- 11.2858 11.2297 11.8913 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.04 -0.01 -0.04 -0.01 0.00 0.00 0.00 0.06 2 6 0.08 -0.04 0.04 0.06 -0.05 -0.04 -0.01 -0.03 -0.08 3 1 0.18 0.38 -0.19 0.06 0.24 0.00 -0.11 -0.05 0.20 4 1 -0.26 -0.20 0.03 -0.23 -0.26 0.17 -0.04 -0.15 0.22 5 1 -0.26 -0.04 0.05 -0.02 0.24 -0.06 0.22 0.34 -0.11 6 6 -0.02 0.00 -0.04 0.10 0.05 -0.01 -0.02 0.03 -0.08 7 1 0.12 -0.16 -0.06 -0.20 -0.15 -0.01 0.20 -0.39 -0.12 8 1 0.04 0.00 0.06 -0.30 0.38 0.16 0.01 0.13 0.22 9 1 -0.06 0.11 0.10 0.10 -0.45 -0.12 -0.12 0.11 0.23 10 6 -0.01 -0.11 0.02 0.00 0.04 0.04 0.03 -0.01 -0.08 11 1 0.41 0.08 0.08 -0.23 0.00 -0.14 0.16 -0.06 0.23 12 1 -0.46 0.12 -0.18 0.10 -0.07 -0.04 0.09 0.06 0.20 13 1 0.13 0.22 0.04 0.20 -0.10 0.06 -0.41 0.05 -0.12 16 17 18 A A A Frequencies -- 1370.7865 1371.0917 1408.1029 Red. masses -- 1.1460 1.1460 1.1500 Frc consts -- 1.2687 1.2693 1.3434 IR Inten -- 0.5396 0.4632 1.7614 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 2 6 0.05 0.07 -0.04 0.00 -0.01 0.00 -0.03 -0.05 0.03 3 1 -0.09 -0.40 0.24 0.00 0.02 0.00 0.06 0.29 -0.17 4 1 -0.34 -0.23 0.24 0.02 0.01 -0.03 0.24 0.16 -0.17 5 1 -0.25 -0.37 0.02 -0.01 0.03 0.00 0.18 0.26 -0.01 6 6 -0.01 0.04 0.02 0.03 -0.07 -0.03 -0.03 0.05 0.03 7 1 0.07 -0.19 -0.01 -0.18 0.35 0.02 0.13 -0.29 -0.01 8 1 0.14 -0.13 -0.12 -0.27 0.25 0.21 0.22 -0.20 -0.18 9 1 0.01 -0.19 -0.10 -0.03 0.36 0.22 0.02 -0.29 -0.17 10 6 0.05 0.00 0.02 0.07 -0.01 0.03 0.06 0.00 0.03 11 1 -0.21 -0.07 -0.12 -0.33 -0.10 -0.21 -0.28 -0.09 -0.17 12 1 -0.20 0.10 -0.14 -0.31 0.15 -0.20 -0.26 0.13 -0.18 13 1 -0.24 0.00 -0.01 -0.38 0.04 -0.02 -0.31 0.02 -0.01 19 20 21 A A A Frequencies -- 1451.8301 1463.8597 1464.5792 Red. masses -- 1.0515 1.0479 1.0479 Frc consts -- 1.3059 1.3230 1.3243 IR Inten -- 0.0070 9.0845 9.6423 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 0.03 -0.02 0.00 -0.01 -0.01 -0.05 0.00 0.00 0.00 3 1 -0.07 -0.03 0.27 -0.11 0.40 0.34 -0.01 -0.02 0.03 4 1 0.00 0.08 -0.27 0.41 0.06 0.32 -0.01 0.01 -0.06 5 1 -0.35 0.24 0.00 -0.19 -0.25 0.00 -0.05 0.05 0.00 6 6 -0.03 -0.01 0.00 0.01 0.00 0.02 0.00 0.01 -0.04 7 1 0.37 0.18 0.00 0.00 -0.16 0.00 -0.15 0.23 0.00 8 1 0.02 0.07 0.27 -0.18 0.03 -0.20 0.35 -0.11 0.26 9 1 0.06 -0.05 -0.26 0.06 0.19 -0.10 -0.14 -0.33 0.31 10 6 0.00 0.04 0.00 -0.01 0.01 0.02 -0.01 0.00 0.04 11 1 0.06 -0.05 0.27 0.17 0.14 -0.12 0.25 0.25 -0.31 12 1 -0.07 -0.03 -0.27 0.12 -0.17 -0.22 0.23 -0.28 -0.25 13 1 -0.03 -0.42 0.00 -0.16 -0.06 0.00 -0.26 0.07 0.00 22 23 24 A A A Frequencies -- 1472.2917 1473.4858 1484.9640 Red. masses -- 1.0449 1.0451 1.0432 Frc consts -- 1.3345 1.3369 1.3554 IR Inten -- 25.3070 25.9216 42.0292 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 2 6 0.04 -0.02 0.00 -0.01 0.01 -0.01 -0.01 -0.01 -0.03 3 1 -0.11 -0.04 0.38 0.00 0.07 -0.03 -0.07 0.28 0.22 4 1 0.03 0.11 -0.35 0.06 -0.03 0.16 0.28 0.04 0.23 5 1 -0.47 0.30 0.00 0.09 -0.13 0.00 -0.12 -0.19 0.00 6 6 0.01 0.01 0.01 -0.04 -0.02 0.00 0.00 0.01 -0.03 7 1 -0.12 -0.10 0.00 0.51 0.24 0.00 -0.13 0.21 0.00 8 1 -0.03 -0.03 -0.15 0.00 0.11 0.36 0.29 -0.09 0.22 9 1 0.00 0.04 0.05 0.10 -0.07 -0.38 -0.12 -0.28 0.25 10 6 0.00 -0.03 -0.01 0.00 -0.03 0.01 0.01 0.00 -0.03 11 1 -0.09 0.01 -0.23 -0.07 0.06 -0.30 -0.21 -0.21 0.24 12 1 0.06 0.07 0.31 0.08 0.01 0.23 -0.19 0.23 0.22 13 1 0.06 0.41 0.00 0.00 0.41 0.00 0.23 -0.03 0.00 25 26 27 A A A Frequencies -- 3074.4908 3075.6615 3075.8160 Red. masses -- 1.0286 1.0285 1.0285 Frc consts -- 5.7285 5.7324 5.7329 IR Inten -- 0.4047 3.0847 3.0984 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 0.01 0.02 -0.01 -0.01 -0.02 0.01 -0.01 -0.02 0.01 3 1 -0.29 0.02 -0.10 0.32 -0.02 0.11 0.30 -0.02 0.10 4 1 0.13 -0.26 -0.10 -0.15 0.30 0.12 -0.13 0.26 0.10 5 1 0.02 0.03 0.34 -0.02 -0.03 -0.37 -0.02 -0.03 -0.33 6 6 0.01 -0.02 -0.01 0.00 0.01 0.00 0.01 -0.03 -0.02 7 1 0.02 -0.03 0.36 -0.01 0.01 -0.10 0.02 -0.05 0.48 8 1 0.18 0.26 -0.11 -0.05 -0.08 0.03 0.24 0.35 -0.14 9 1 -0.31 0.02 -0.11 0.08 -0.01 0.03 -0.42 0.03 -0.15 10 6 -0.02 0.00 -0.01 -0.03 0.00 -0.02 0.01 0.00 0.01 11 1 0.13 -0.28 -0.11 0.18 -0.37 -0.14 -0.06 0.12 0.05 12 1 0.17 0.25 -0.11 0.22 0.34 -0.14 -0.08 -0.12 0.05 13 1 -0.04 0.00 0.36 -0.05 0.00 0.46 0.02 0.00 -0.16 28 29 30 A A A Frequencies -- 3184.4423 3185.4250 3185.4573 Red. masses -- 1.1062 1.1083 1.1083 Frc consts -- 6.6091 6.6259 6.6261 IR Inten -- 0.0191 8.4609 8.4179 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 -0.03 0.00 -0.06 0.04 0.00 -0.03 0.02 0.00 3 1 -0.36 0.02 -0.13 0.47 -0.03 0.16 0.30 -0.02 0.10 4 1 -0.16 0.33 0.13 0.20 -0.43 -0.17 0.12 -0.26 -0.10 5 1 0.01 0.00 0.01 -0.01 0.01 0.00 -0.01 0.00 0.00 6 6 -0.05 -0.02 0.00 0.01 0.00 0.00 -0.07 -0.03 0.00 7 1 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 8 1 0.21 0.31 -0.13 -0.03 -0.05 0.02 0.31 0.46 -0.19 9 1 0.37 -0.03 0.13 -0.05 0.00 -0.02 0.54 -0.04 0.19 10 6 0.00 0.06 0.00 0.00 0.07 0.00 0.00 -0.03 0.00 11 1 0.19 -0.37 -0.14 0.21 -0.42 -0.17 -0.10 0.21 0.08 12 1 -0.24 -0.34 0.14 -0.26 -0.38 0.16 0.14 0.19 -0.08 13 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 31 32 33 A A A Frequencies -- 3187.4446 3188.4133 3188.6846 Red. masses -- 1.1105 1.1104 1.1104 Frc consts -- 6.6474 6.6507 6.6522 IR Inten -- 3.0661 1.8407 1.8171 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 0.01 0.02 0.06 -0.02 -0.02 -0.06 0.01 0.01 0.03 3 1 -0.26 0.02 -0.08 0.29 -0.02 0.09 -0.12 0.01 -0.04 4 1 0.12 -0.23 -0.08 -0.13 0.26 0.09 0.05 -0.11 -0.04 5 1 -0.03 -0.04 -0.49 0.03 0.05 0.56 -0.01 -0.02 -0.23 6 6 0.01 -0.02 0.05 0.00 -0.01 0.01 -0.02 0.03 -0.07 7 1 -0.02 0.04 -0.44 0.00 0.01 -0.13 0.03 -0.06 0.64 8 1 0.13 0.19 -0.07 0.04 0.06 -0.02 -0.18 -0.26 0.10 9 1 -0.24 0.01 -0.07 -0.07 0.00 -0.02 0.34 -0.02 0.11 10 6 -0.02 0.00 0.05 -0.03 0.00 0.06 -0.02 0.00 0.04 11 1 0.09 -0.20 -0.07 0.12 -0.25 -0.09 0.09 -0.19 -0.06 12 1 0.12 0.19 -0.07 0.16 0.24 -0.09 0.11 0.17 -0.06 13 1 0.04 0.00 -0.41 0.05 0.00 -0.53 0.04 0.00 -0.40 ------------------- - 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 -- 305.51569 305.62030 492.43604 X 0.99988 -0.01558 0.00001 Y 0.01558 0.99988 0.00000 Z -0.00001 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.28350 0.28340 0.17589 Rotational constants (GHZ): 5.90720 5.90517 3.66493 Zero-point vibrational energy 303569.9 (Joules/Mol) 72.55494 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 231.59 281.69 294.27 367.75 371.51 (Kelvin) 413.08 897.01 1012.25 1013.11 1321.45 1376.99 1378.26 1541.42 1542.07 1548.35 1972.25 1972.69 2025.94 2088.86 2106.16 2107.20 2118.30 2120.01 2136.53 4423.50 4425.19 4425.41 4581.70 4583.11 4583.16 4586.02 4587.41 4587.80 Zero-point correction= 0.115624 (Hartree/Particle) Thermal correction to Energy= 0.122240 Thermal correction to Enthalpy= 0.123184 Thermal correction to Gibbs Free Energy= 0.086291 Sum of electronic and zero-point Energies= -517.567648 Sum of electronic and thermal Energies= -517.561032 Sum of electronic and thermal Enthalpies= -517.560088 Sum of electronic and thermal Free Energies= -517.596980 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 76.707 22.436 77.647 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.941 Rotational 0.889 2.981 25.334 Vibrational 74.929 16.474 13.373 Vibration 1 0.622 1.890 2.538 Vibration 2 0.636 1.846 2.172 Vibration 3 0.640 1.833 2.092 Vibration 4 0.666 1.753 1.692 Vibration 5 0.667 1.749 1.674 Vibration 6 0.684 1.698 1.491 Q Log10(Q) Ln(Q) Total Bot 0.203646D-39 -39.691124 -91.392191 Total V=0 0.310425D+14 13.491956 31.066377 Vib (Bot) 0.998150D-52 -52.000804 -119.736276 Vib (Bot) 1 0.125558D+01 0.098845 0.227599 Vib (Bot) 2 0.102008D+01 0.008634 0.019879 Vib (Bot) 3 0.973199D+00 -0.011798 -0.027167 Vib (Bot) 4 0.761542D+00 -0.118306 -0.272410 Vib (Bot) 5 0.752870D+00 -0.123280 -0.283862 Vib (Bot) 6 0.667114D+00 -0.175800 -0.404795 Vib (V=0) 0.152151D+02 1.182276 2.722292 Vib (V=0) 1 0.185147D+01 0.267518 0.615983 Vib (V=0) 2 0.163603D+01 0.213791 0.492271 Vib (V=0) 3 0.159413D+01 0.202523 0.466327 Vib (V=0) 4 0.141101D+01 0.149531 0.344309 Vib (V=0) 5 0.140378D+01 0.147298 0.339167 Vib (V=0) 6 0.133369D+01 0.125055 0.287950 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.265797D+08 7.424551 17.095660 Rotational 0.767590D+05 4.885129 11.248426 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000088347 -0.000055137 0.000045389 2 6 -0.000076251 -0.000053098 0.000011282 3 1 0.000047272 0.000040732 0.000012982 4 1 0.000021048 0.000027128 0.000007214 5 1 -0.000015444 0.000003192 0.000040015 6 6 0.000041430 0.000068285 0.000000705 7 1 -0.000036323 0.000050890 -0.000022400 8 1 0.000007359 -0.000042176 -0.000029312 9 1 0.000003143 -0.000018479 -0.000022217 10 6 0.000125420 -0.000048841 -0.000031907 11 1 0.000000330 0.000014810 -0.000013570 12 1 -0.000044984 0.000003862 -0.000022666 13 1 0.000015347 0.000008832 0.000024485 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125420 RMS 0.000041181 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 0.00159 0.00174 0.00644 0.00656 Eigenvalues --- 0.01007 0.04583 0.04905 0.04957 0.04968 Eigenvalues --- 0.06157 0.06160 0.10055 0.10104 0.10196 Eigenvalues --- 0.10201 0.10480 0.10483 0.14570 0.14575 Eigenvalues --- 0.17283 0.26033 0.29037 0.29096 0.53299 Eigenvalues --- 0.55068 0.55108 0.74719 0.76463 0.76472 Eigenvalues --- 0.86406 0.88808 0.88822 Angle between quadratic step and forces= 78.54 degrees. Linear search not attempted -- first point. TrRot= -0.000127 -0.000213 -0.000202 0.000022 0.000063 0.000022 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.00024 -0.00009 0.00000 -0.00054 -0.00073 -0.00097 Y1 0.00029 -0.00006 0.00000 -0.00083 -0.00105 -0.00076 Z1 -0.98421 0.00005 0.00000 -0.00089 -0.00109 -0.98531 X2 1.74004 -0.00008 0.00000 -0.00142 -0.00163 1.73841 Y2 2.57484 -0.00005 0.00000 -0.00059 -0.00073 2.57411 Z2 0.50147 0.00001 0.00000 -0.00014 -0.00045 0.50102 X3 3.69035 0.00005 0.00000 0.00052 0.00028 3.69063 Y3 2.45429 0.00004 0.00000 -0.00278 -0.00283 2.45146 Z3 -0.15920 0.00001 0.00000 0.00560 0.00517 -0.15403 X4 0.89971 0.00002 0.00000 0.00249 0.00216 0.90187 Y4 4.34017 0.00003 0.00000 -0.00031 -0.00048 4.33969 Z4 -0.15611 0.00001 0.00000 -0.00449 -0.00475 -0.16086 X5 1.64141 -0.00002 0.00000 -0.00718 -0.00726 1.63415 Y5 2.42534 0.00000 0.00000 0.00218 0.00204 2.42738 Z5 2.55615 0.00004 0.00000 -0.00010 -0.00041 2.55574 X6 1.36056 0.00004 0.00000 0.00084 0.00087 1.36143 Y6 -2.79399 0.00007 0.00000 0.00040 0.00024 -2.79375 Z6 0.50115 0.00000 0.00000 -0.00045 -0.00074 0.50041 X7 1.28659 -0.00004 0.00000 0.00141 0.00156 1.28815 Y7 -2.63150 0.00005 0.00000 0.00265 0.00250 -2.62901 Z7 2.55583 -0.00002 0.00000 -0.00065 -0.00094 2.55489 X8 0.27839 0.00001 0.00000 0.00110 0.00116 0.27955 Y8 -4.42316 -0.00004 0.00000 -0.00067 -0.00087 -4.42403 Z8 -0.15421 -0.00003 0.00000 0.00140 0.00118 -0.15303 X9 3.30778 0.00000 0.00000 0.00048 0.00048 3.30825 Y9 -2.95127 -0.00002 0.00000 0.00013 0.00006 -2.95120 Z9 -0.16114 -0.00002 0.00000 -0.00150 -0.00191 -0.16304 X10 -3.10025 0.00013 0.00000 0.00087 0.00077 -3.09948 Y10 0.21890 -0.00005 0.00000 0.00001 -0.00034 0.21856 Z10 0.50147 -0.00003 0.00000 0.00062 0.00061 0.50208 X11 -3.97380 0.00000 0.00000 0.00320 0.00298 -3.97083 Y11 1.96636 0.00001 0.00000 0.00261 0.00222 1.96858 Z11 -0.16051 -0.00001 0.00000 0.00412 0.00417 -0.15634 X12 -4.20706 -0.00004 0.00000 -0.00270 -0.00278 -4.20984 Y12 -1.39360 0.00000 0.00000 0.00324 0.00283 -1.39076 Z12 -0.15402 -0.00002 0.00000 -0.00146 -0.00140 -0.15542 X13 -2.92170 0.00002 0.00000 0.00211 0.00214 -2.91956 Y13 0.21032 0.00001 0.00000 -0.00326 -0.00360 0.20672 Z13 2.55605 0.00002 0.00000 0.00058 0.00056 2.55662 Item Value Threshold Converged? 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ARE DISPOSED OF, WHEN THEY BECOME ESSENTIAL. -- JOHN CORCORAN IN PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 3 minutes 36.8 seconds. 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