Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/39980/Gau-25591.inp -scrdir=/home/scan-user-1/run/39980/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 25592. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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-G09RevB.01 12-Aug-2010 7-Mar-2011 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5249039.cx1/rwf ---------------------------------------------------------------------- # freq b3lyp/lanl2dz geom=connectivity int=ultrafine scf=conver=9 extr abasis ---------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=6,6=3,10=1,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=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; ------------------------------------------- Trans_Mo(CO)4(PCl3)2_Freq_hypervalent_kga08 ------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Mo 0. 0.06154 0.00012 C 0.00019 0.08952 2.05696 O 0.0002 0.12555 3.23085 C -0.00014 0.08993 -2.05671 O -0.00035 0.12618 -3.2306 C 0.00001 -1.99436 -0.00003 O 0.00006 -3.16964 -0.00008 C 0. 2.11898 0.00038 O -0.00003 3.29275 0.00057 P 2.42123 -0.00727 -0.00008 P -2.42123 -0.00728 0.00005 Cl 3.34912 -1.00745 1.62087 Cl 3.51944 1.80321 -0.00003 Cl 3.34884 -1.0072 -1.62133 Cl -3.34862 -1.00916 -1.62014 Cl -3.34932 -1.00552 1.62206 Cl -3.51944 1.8032 -0.00226 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 42 0 0.000004 0.061542 0.000121 2 6 0 0.000186 0.089520 2.056958 3 8 0 0.000198 0.125549 3.230849 4 6 0 -0.000140 0.089925 -2.056708 5 8 0 -0.000350 0.126175 -3.230595 6 6 0 0.000009 -1.994359 -0.000029 7 8 0 0.000063 -3.169637 -0.000081 8 6 0 0.000001 2.118981 0.000381 9 8 0 -0.000032 3.292753 0.000570 10 15 0 2.421232 -0.007267 -0.000076 11 15 0 -2.421225 -0.007279 0.000046 12 17 0 3.349118 -1.007454 1.620865 13 17 0 3.519435 1.803212 -0.000028 14 17 0 3.348842 -1.007197 -1.621328 15 17 0 -3.348617 -1.009162 -1.620137 16 17 0 -3.349322 -1.005517 1.622057 17 17 0 -3.519435 1.803195 -0.002263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.057027 0.000000 3 O 3.231362 1.174444 0.000000 4 C 2.057025 4.113666 5.287677 0.000000 5 O 3.231362 5.287680 6.461444 1.174447 0.000000 6 C 2.055901 2.928096 3.864270 2.928168 3.864353 7 O 3.231179 3.854026 4.614885 3.854148 4.615040 8 C 2.057439 2.889329 3.796010 2.889409 3.796114 9 O 3.231211 3.806499 4.523923 3.806639 4.524118 10 P 2.422206 3.178399 4.039545 3.178400 4.039569 11 P 2.422207 3.178598 4.039681 3.178260 4.039243 12 Cl 3.871192 3.550898 3.884715 5.093752 6.003392 13 Cl 3.926806 4.421883 5.063413 4.421843 5.063388 14 Cl 3.871178 5.093729 6.003345 3.550903 3.884760 15 Cl 3.871034 5.093389 6.002849 3.551181 3.885030 16 Cl 3.871340 3.550697 3.884174 5.094146 6.003713 17 Cl 3.926807 4.423212 5.065109 4.420574 5.061470 6 7 8 9 10 6 C 0.000000 7 O 1.175278 0.000000 8 C 4.113340 5.288618 0.000000 9 O 5.287112 6.462390 1.173772 0.000000 10 P 3.132229 3.982793 3.222311 4.093000 0.000000 11 P 3.132229 3.982856 3.222315 4.092968 4.842457 12 Cl 3.849391 4.303333 4.859748 5.686294 2.118678 13 Cl 5.177635 6.092225 3.533571 3.821699 2.117518 14 Cl 3.849387 4.303360 4.859801 5.686394 2.118674 15 Cl 3.848202 4.301847 4.860514 5.687371 6.076146 16 Cl 3.850583 4.305012 4.859042 5.685252 6.076768 17 Cl 5.177635 6.092284 3.533576 3.821647 6.210419 11 12 13 14 15 11 P 0.000000 12 Cl 6.076534 0.000000 13 Cl 6.210420 3.249022 0.000000 14 Cl 6.076377 3.242193 3.249017 0.000000 15 Cl 2.118683 7.440682 7.596337 6.697459 0.000000 16 Cl 2.118670 6.698440 7.596048 7.442107 3.242196 17 Cl 2.117519 7.596796 7.038870 7.595584 3.249007 16 17 16 Cl 0.000000 17 Cl 3.249033 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 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 42 0 -0.000004 -0.061542 0.000121 2 6 0 -0.000186 -0.089520 2.056958 3 8 0 -0.000198 -0.125549 3.230849 4 6 0 0.000140 -0.089925 -2.056708 5 8 0 0.000350 -0.126175 -3.230595 6 6 0 -0.000009 1.994359 -0.000029 7 8 0 -0.000063 3.169637 -0.000081 8 6 0 -0.000001 -2.118981 0.000381 9 8 0 0.000032 -3.292753 0.000570 10 15 0 -2.421232 0.007267 -0.000076 11 15 0 2.421225 0.007279 0.000046 12 17 0 -3.349118 1.007454 1.620865 13 17 0 -3.519435 -1.803212 -0.000028 14 17 0 -3.348842 1.007197 -1.621328 15 17 0 3.348617 1.009162 -1.620137 16 17 0 3.349322 1.005517 1.622057 17 17 0 3.519435 -1.803195 -0.002263 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3140649 0.1403346 0.1402130 Standard basis: LANL2DZ (5D, 7F) There are 168 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. 168 basis functions, 357 primitive gaussians, 172 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1012.4286279149 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 17831 LenC2= 3344 LenP2D= 12679. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Defaulting to unpruned grid for atomic number 42. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 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) (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) 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) (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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=113803195. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. EnCoef did 100 forward-backward iterations SCF Done: E(RB3LYP) = -623.694156099 A.U. after 17 cycles Convg = 0.4531D-09 -V/T = 2.2180 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 61 NBE= 61 NFC= 0 NFV= 0 NROrb= 168 NOA= 61 NOB= 61 NVA= 107 NVB= 107 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 17831 LenC2= 3344 LenP2D= 12679. LDataN: DoStor=T MaxTD1= 6 Len= 172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 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=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 ints in memory in canonical form, NReq=111511596. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5. 51 vectors produced by pass 0 Test12= 1.21D-14 1.85D-09 XBig12= 4.24D+02 1.01D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 1.21D-14 1.85D-09 XBig12= 9.13D+01 1.70D+00. 51 vectors produced by pass 2 Test12= 1.21D-14 1.85D-09 XBig12= 1.13D+00 1.85D-01. 51 vectors produced by pass 3 Test12= 1.21D-14 1.85D-09 XBig12= 6.88D-03 1.50D-02. 51 vectors produced by pass 4 Test12= 1.21D-14 1.85D-09 XBig12= 2.54D-05 1.08D-03. 51 vectors produced by pass 5 Test12= 1.21D-14 1.85D-09 XBig12= 6.14D-08 5.39D-05. 30 vectors produced by pass 6 Test12= 1.21D-14 1.85D-09 XBig12= 9.43D-11 1.34D-06. 7 vectors produced by pass 7 Test12= 1.21D-14 1.85D-09 XBig12= 1.30D-13 9.15D-08. 2 vectors produced by pass 8 Test12= 1.21D-14 1.85D-09 XBig12= 1.73D-16 2.53D-09. Inverted reduced A of dimension 345 with in-core refinement. Isotropic polarizability for W= 0.000000 213.35 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) (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) 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) (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 -- -19.27406 -19.27274 -19.27273 -19.27227 -10.36157 Alpha occ. eigenvalues -- -10.36096 -10.36087 -10.36087 -2.51404 -1.54153 Alpha occ. eigenvalues -- -1.54036 -1.54012 -1.19120 -1.18996 -1.18933 Alpha occ. eigenvalues -- -1.18891 -0.93063 -0.92995 -0.86540 -0.86537 Alpha occ. eigenvalues -- -0.86477 -0.86474 -0.65950 -0.64712 -0.61403 Alpha occ. eigenvalues -- -0.59834 -0.58845 -0.58809 -0.51390 -0.50440 Alpha occ. eigenvalues -- -0.50029 -0.49985 -0.49955 -0.49731 -0.49253 Alpha occ. eigenvalues -- -0.49243 -0.48811 -0.48088 -0.48000 -0.47953 Alpha occ. eigenvalues -- -0.47514 -0.47501 -0.46836 -0.44377 -0.43786 Alpha occ. eigenvalues -- -0.43775 -0.39051 -0.39018 -0.39014 -0.39009 Alpha occ. eigenvalues -- -0.37112 -0.36403 -0.36359 -0.36246 -0.36189 Alpha occ. eigenvalues -- -0.35358 -0.35351 -0.34176 -0.28528 -0.28466 Alpha occ. eigenvalues -- -0.28316 Alpha virt. eigenvalues -- -0.13155 -0.13071 -0.10933 -0.10833 -0.08857 Alpha virt. eigenvalues -- -0.08822 -0.08810 -0.07174 -0.06599 -0.05901 Alpha virt. eigenvalues -- -0.04178 -0.02591 -0.02563 -0.01513 -0.00479 Alpha virt. eigenvalues -- 0.02082 0.02291 0.02360 0.02554 0.05096 Alpha virt. eigenvalues -- 0.19933 0.21343 0.21755 0.21900 0.23085 Alpha virt. eigenvalues -- 0.26560 0.27411 0.28166 0.28306 0.28810 Alpha virt. eigenvalues -- 0.30147 0.33010 0.34177 0.34343 0.34913 Alpha virt. eigenvalues -- 0.38369 0.38533 0.39379 0.39915 0.44535 Alpha virt. eigenvalues -- 0.46177 0.49338 0.50486 0.53161 0.54528 Alpha virt. eigenvalues -- 0.54543 0.55281 0.55854 0.61117 0.62080 Alpha virt. eigenvalues -- 0.62940 0.63131 0.63191 0.64527 0.64937 Alpha virt. eigenvalues -- 0.65495 0.65503 0.65567 0.66271 0.66387 Alpha virt. eigenvalues -- 0.66520 0.67208 0.67316 0.68628 0.69593 Alpha virt. eigenvalues -- 0.70177 0.71771 0.72701 0.73041 0.73976 Alpha virt. eigenvalues -- 0.74092 0.74361 0.74623 0.74627 0.75802 Alpha virt. eigenvalues -- 0.76525 0.78417 0.80276 0.80789 0.80811 Alpha virt. eigenvalues -- 0.82024 0.82456 0.83652 0.86045 0.86983 Alpha virt. eigenvalues -- 0.87707 0.91300 0.93225 0.93466 0.93718 Alpha virt. eigenvalues -- 0.96050 1.18245 1.29970 1.29992 1.68621 Alpha virt. eigenvalues -- 1.76521 1.76855 1.78871 6.49544 7.01200 Alpha virt. eigenvalues -- 7.14036 7.43804 7.86650 8.45993 13.20632 Alpha virt. eigenvalues -- 16.83361 17.91578 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mo 14.101573 -0.003571 0.010198 -0.003466 0.010199 0.018919 2 C -0.003571 5.351146 0.588433 -0.013409 0.000036 0.011955 3 O 0.010198 0.588433 7.497595 0.000036 0.000000 -0.000249 4 C -0.003466 -0.013409 0.000036 5.351011 0.588422 0.011959 5 O 0.010199 0.000036 0.000000 0.588422 7.497620 -0.000248 6 C 0.018919 0.011955 -0.000249 0.011959 -0.000248 5.319524 7 O 0.010446 -0.000336 0.000030 -0.000335 0.000030 0.585650 8 C -0.037586 0.008981 -0.000696 0.008989 -0.000696 -0.013265 9 O 0.010150 -0.000625 0.000045 -0.000624 0.000045 0.000036 10 P 0.049896 -0.008094 -0.001124 -0.008090 -0.001125 -0.012036 11 P 0.049898 -0.008076 -0.001125 -0.008106 -0.001125 -0.012034 12 Cl -0.063249 0.000471 0.000086 0.000304 -0.000001 0.001099 13 Cl -0.059727 0.000453 0.000014 0.000454 0.000014 0.000288 14 Cl -0.063252 0.000304 -0.000001 0.000470 0.000086 0.001100 15 Cl -0.063257 0.000304 -0.000001 0.000470 0.000087 0.001100 16 Cl -0.063241 0.000467 0.000087 0.000304 -0.000001 0.001100 17 Cl -0.059726 0.000453 0.000014 0.000454 0.000014 0.000288 7 8 9 10 11 12 1 Mo 0.010446 -0.037586 0.010150 0.049896 0.049898 -0.063249 2 C -0.000336 0.008981 -0.000625 -0.008094 -0.008076 0.000471 3 O 0.000030 -0.000696 0.000045 -0.001124 -0.001125 0.000086 4 C -0.000335 0.008989 -0.000624 -0.008090 -0.008106 0.000304 5 O 0.000030 -0.000696 0.000045 -0.001125 -0.001125 -0.000001 6 C 0.585650 -0.013265 0.000036 -0.012036 -0.012034 0.001099 7 O 7.503849 0.000037 0.000000 -0.001148 -0.001148 0.000098 8 C 0.000037 5.392815 0.591568 -0.005294 -0.005292 0.000374 9 O 0.000000 0.591568 7.490205 -0.001125 -0.001125 0.000000 10 P -0.001148 -0.005294 -0.001125 4.234712 -0.005416 0.194251 11 P -0.001148 -0.005292 -0.001125 -0.005416 4.234706 0.000075 12 Cl 0.000098 0.000374 0.000000 0.194251 0.000075 7.027081 13 Cl -0.000001 0.000534 0.000071 0.201055 0.000049 -0.045779 14 Cl 0.000098 0.000374 0.000000 0.194253 0.000075 -0.046095 15 Cl 0.000098 0.000373 0.000000 0.000075 0.194235 0.000000 16 Cl 0.000098 0.000374 0.000000 0.000075 0.194269 -0.000001 17 Cl -0.000001 0.000534 0.000071 0.000049 0.201056 0.000000 13 14 15 16 17 1 Mo -0.059727 -0.063252 -0.063257 -0.063241 -0.059726 2 C 0.000453 0.000304 0.000304 0.000467 0.000453 3 O 0.000014 -0.000001 -0.000001 0.000087 0.000014 4 C 0.000454 0.000470 0.000470 0.000304 0.000454 5 O 0.000014 0.000086 0.000087 -0.000001 0.000014 6 C 0.000288 0.001100 0.001100 0.001100 0.000288 7 O -0.000001 0.000098 0.000098 0.000098 -0.000001 8 C 0.000534 0.000374 0.000373 0.000374 0.000534 9 O 0.000071 0.000000 0.000000 0.000000 0.000071 10 P 0.201055 0.194253 0.000075 0.000075 0.000049 11 P 0.000049 0.000075 0.194235 0.194269 0.201056 12 Cl -0.045779 -0.046095 0.000000 -0.000001 0.000000 13 Cl 7.013955 -0.045779 0.000000 0.000000 0.000000 14 Cl -0.045779 7.027079 -0.000001 0.000000 0.000000 15 Cl 0.000000 -0.000001 7.027115 -0.046095 -0.045779 16 Cl 0.000000 0.000000 -0.046095 7.027049 -0.045779 17 Cl 0.000000 0.000000 -0.045779 -0.045779 7.013955 Mulliken atomic charges: 1 1 Mo 0.155795 2 C 0.071108 3 O -0.093343 4 C 0.071157 5 O -0.093359 6 C 0.084814 7 O -0.097466 8 C 0.057877 9 O -0.088693 10 P 0.169085 11 P 0.169084 12 Cl -0.068715 13 Cl -0.065602 14 Cl -0.068711 15 Cl -0.068724 16 Cl -0.068705 17 Cl -0.065603 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mo 0.155795 2 C 0.071108 3 O -0.093343 4 C 0.071157 5 O -0.093359 6 C 0.084814 7 O -0.097466 8 C 0.057877 9 O -0.088693 10 P 0.169085 11 P 0.169084 12 Cl -0.068715 13 Cl -0.065602 14 Cl -0.068711 15 Cl -0.068724 16 Cl -0.068705 17 Cl -0.065603 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 Mo -2.578847 2 C 1.172107 3 O -0.761693 4 C 1.172090 5 O -0.761703 6 C 1.169475 7 O -0.763808 8 C 1.178099 9 O -0.758644 10 P 2.153989 11 P 2.153981 12 Cl -0.557556 13 Cl -0.572433 14 Cl -0.557535 15 Cl -0.557514 16 Cl -0.557577 17 Cl -0.572430 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Mo -2.578847 2 C 1.172107 3 O -0.761693 4 C 1.172090 5 O -0.761703 6 C 1.169475 7 O -0.763808 8 C 1.178099 9 O -0.758644 10 P 2.153989 11 P 2.153981 12 Cl -0.557556 13 Cl -0.572433 14 Cl -0.557535 15 Cl -0.557514 16 Cl -0.557577 17 Cl -0.572430 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 4416.5131 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.2297 Z= 0.0004 Tot= 0.2297 Quadrupole moment (field-independent basis, Debye-Ang): XX= -170.6907 YY= -171.7415 ZZ= -171.8696 XY= 0.0003 XZ= 0.0014 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7432 YY= -0.3076 ZZ= -0.4356 XY= 0.0003 XZ= 0.0014 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0003 YYY= 0.9933 ZZZ= -0.0017 XYY= 0.0002 XXY= -1.5159 XXZ= 0.0026 XZZ= -0.0023 YZZ= -0.6859 YYZ= 0.0011 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6210.9902 YYYY= -2035.3191 ZZZZ= -2029.1501 XXXY= -0.0012 XXXZ= 0.0023 YYYX= 0.0032 YYYZ= 0.0214 ZZZX= 0.0170 ZZZY= -0.0204 XXYY= -1330.5020 XXZZ= -1331.8536 YYZZ= -606.7720 XXYZ= 0.0042 YYXZ= -0.0006 ZZXY= -0.0001 N-N= 1.012428627915D+03 E-N=-3.428607155151D+03 KE= 5.120474304394D+02 Exact polarizability: 244.341 -0.001 198.389 -0.004 0.001 197.335 Approx polarizability: 362.520 -0.003 437.493 -0.019 0.001 435.523 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 17831 LenC2= 3404 LenP2D= 16901. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Full mass-weighted force constant matrix: Low frequencies --- -2.3019 -1.9734 -0.0006 -0.0005 -0.0001 2.9406 Low frequencies --- 4.6227 7.0441 40.4809 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 -- 4.4885 7.0093 40.4809 Red. masses -- 22.2701 34.5979 25.8814 Frc consts -- 0.0003 0.0010 0.0250 IR Inten -- 0.0547 0.0000 0.1129 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.16 0.00 2 6 0.00 0.21 0.05 -0.05 0.00 0.00 0.00 0.26 0.00 3 8 0.00 0.33 0.05 -0.08 0.00 0.00 0.00 0.38 0.00 4 6 0.00 -0.21 0.05 0.05 0.00 0.00 0.00 0.26 0.00 5 8 0.00 -0.33 0.05 0.08 0.00 0.00 0.00 0.38 -0.01 6 6 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 0.16 0.00 7 8 0.00 0.00 -0.24 0.00 0.00 0.00 0.00 0.16 0.00 8 6 0.00 0.00 0.27 0.00 0.00 0.00 0.00 0.16 0.00 9 8 0.00 0.00 0.42 0.00 0.00 0.00 0.00 0.16 0.00 10 15 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.01 -0.04 0.00 11 15 0.00 0.00 -0.01 0.00 0.00 0.02 0.01 -0.04 0.00 12 17 -0.09 -0.19 0.06 0.04 0.35 -0.20 -0.16 -0.19 0.00 13 17 0.00 0.00 -0.29 0.00 0.00 0.40 0.25 -0.20 0.00 14 17 0.09 0.19 0.06 -0.04 -0.35 -0.20 -0.16 -0.19 0.00 15 17 -0.09 0.19 0.06 -0.04 0.35 0.20 0.16 -0.19 0.00 16 17 0.09 -0.19 0.06 0.04 -0.35 0.20 0.16 -0.19 0.00 17 17 0.00 0.00 -0.29 0.00 0.00 -0.41 -0.25 -0.20 0.00 4 5 6 A A A Frequencies -- 44.1101 74.3064 80.1467 Red. masses -- 24.3984 16.4067 19.0720 Frc consts -- 0.0280 0.0534 0.0722 IR Inten -- 0.0559 0.0035 1.0253 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.14 0.00 0.00 0.00 0.00 0.00 -0.13 2 6 0.00 -0.07 0.14 -0.14 0.00 0.00 0.00 -0.02 -0.14 3 8 0.00 -0.10 0.14 -0.32 0.00 0.00 0.00 -0.05 -0.14 4 6 0.00 0.07 0.14 -0.14 0.00 0.00 0.00 0.02 -0.14 5 8 0.00 0.10 0.14 -0.32 0.00 0.00 0.00 0.05 -0.14 6 6 0.00 0.00 0.34 0.35 0.00 0.00 0.00 0.00 0.13 7 8 0.00 0.00 0.53 0.76 0.00 0.00 0.00 0.00 0.50 8 6 0.00 0.00 0.16 0.01 0.00 0.00 0.00 0.00 0.20 9 8 0.00 0.00 0.22 0.10 0.00 0.00 0.00 0.00 0.69 10 15 0.00 0.00 -0.04 -0.01 0.03 0.00 0.00 0.00 -0.08 11 15 0.00 0.00 -0.04 -0.01 -0.03 0.00 0.00 0.00 -0.08 12 17 -0.21 0.07 -0.21 -0.08 -0.03 0.00 0.16 -0.01 0.02 13 17 0.00 0.00 -0.12 0.11 -0.04 0.00 0.00 0.00 0.00 14 17 0.21 -0.07 -0.21 -0.08 -0.03 0.00 -0.16 0.01 0.02 15 17 -0.21 -0.07 -0.21 -0.08 0.03 0.00 0.16 0.01 0.02 16 17 0.21 0.07 -0.21 -0.08 0.03 0.00 -0.16 -0.01 0.02 17 17 0.00 0.00 -0.12 0.11 0.04 0.00 0.00 0.00 0.00 7 8 9 A A A Frequencies -- 81.5058 84.2576 84.6197 Red. masses -- 18.9015 16.2248 17.3005 Frc consts -- 0.0740 0.0679 0.0730 IR Inten -- 1.0725 0.0110 0.0000 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.17 0.00 -0.14 0.00 0.00 0.29 0.00 0.00 3 8 0.00 0.61 0.02 -0.35 0.00 0.00 0.61 0.00 0.00 4 6 0.00 0.17 0.00 -0.15 0.00 0.00 -0.29 0.00 0.00 5 8 0.00 0.61 -0.02 -0.37 0.00 0.00 -0.60 0.00 0.00 6 6 0.00 -0.14 0.00 -0.13 0.00 0.00 0.00 0.00 0.00 7 8 0.00 -0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 8 6 0.00 -0.14 0.00 0.32 0.00 0.00 -0.01 0.00 0.00 9 8 0.00 -0.14 0.00 0.68 0.00 0.00 -0.01 0.00 0.00 10 15 0.00 -0.08 0.00 0.01 0.00 0.00 0.00 0.00 0.02 11 15 0.00 -0.08 0.00 0.01 0.00 0.00 0.00 0.00 -0.02 12 17 0.09 0.00 0.00 0.06 0.06 -0.01 -0.13 0.03 -0.08 13 17 -0.18 0.02 0.00 -0.06 0.05 0.00 0.00 0.00 -0.05 14 17 0.09 0.00 0.00 0.07 0.06 0.00 0.13 -0.03 -0.08 15 17 -0.09 0.00 0.00 0.07 -0.06 0.00 0.13 0.03 0.08 16 17 -0.09 0.00 0.00 0.06 -0.06 0.01 -0.13 -0.03 0.08 17 17 0.18 0.02 0.00 -0.06 -0.05 0.00 0.00 0.00 0.05 10 11 12 A A A Frequencies -- 88.1501 97.5220 116.9030 Red. masses -- 15.5801 17.7608 31.0808 Frc consts -- 0.0713 0.0995 0.2503 IR Inten -- 0.0067 0.2212 0.0001 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.02 -0.05 0.00 0.00 -0.01 0.00 0.00 2 6 0.00 -0.18 0.03 0.14 0.00 0.00 0.03 0.00 0.00 3 8 0.00 -0.47 0.02 0.44 0.00 0.00 0.10 0.00 0.00 4 6 0.00 0.18 0.03 0.14 0.00 0.00 0.04 0.00 0.00 5 8 0.00 0.47 0.02 0.44 0.00 0.00 0.10 0.00 0.00 6 6 0.00 0.00 -0.19 0.08 0.00 0.00 -0.10 0.00 0.00 7 8 0.00 0.00 -0.52 0.31 0.00 0.00 -0.34 0.00 0.00 8 6 0.00 0.00 0.16 0.20 0.00 0.00 0.02 0.00 0.00 9 8 0.00 0.00 0.39 0.57 0.00 0.00 0.18 0.00 0.00 10 15 0.00 0.00 0.01 -0.10 0.00 0.00 0.00 0.22 0.00 11 15 0.00 0.00 0.01 -0.10 0.00 0.00 0.00 -0.22 0.00 12 17 -0.03 0.00 -0.01 -0.10 0.01 0.00 -0.22 0.18 -0.08 13 17 0.00 0.00 0.00 -0.15 0.03 0.00 0.43 -0.01 0.00 14 17 0.03 0.00 -0.01 -0.10 0.01 0.00 -0.21 0.18 0.08 15 17 -0.03 0.00 -0.01 -0.09 -0.01 0.00 -0.21 -0.18 -0.08 16 17 0.03 0.00 -0.01 -0.10 -0.01 0.00 -0.22 -0.18 0.08 17 17 0.00 0.00 0.00 -0.15 -0.03 0.00 0.43 0.01 0.00 13 14 15 A A A Frequencies -- 116.9898 123.8950 146.4949 Red. masses -- 31.6744 34.4982 31.2984 Frc consts -- 0.2554 0.3120 0.3957 IR Inten -- 0.0000 0.0088 0.4585 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.18 2 6 -0.07 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.24 3 8 -0.27 0.00 0.00 0.00 0.04 0.00 0.00 0.00 0.24 4 6 0.07 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.24 5 8 0.27 0.00 0.00 0.00 0.04 0.00 0.00 0.00 0.24 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.07 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.14 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.13 10 15 0.00 0.00 0.22 0.22 0.00 0.00 0.00 0.00 -0.06 11 15 0.00 0.00 -0.22 -0.22 0.00 0.00 0.00 0.00 -0.06 12 17 -0.39 -0.07 0.06 0.36 0.03 0.04 0.29 0.17 -0.01 13 17 0.00 0.00 0.23 0.42 -0.09 0.00 0.00 0.00 -0.34 14 17 0.39 0.06 0.06 0.36 0.03 -0.04 -0.29 -0.17 -0.01 15 17 0.39 -0.06 -0.06 -0.36 0.03 -0.04 0.29 -0.17 -0.01 16 17 -0.39 0.07 -0.06 -0.36 0.03 0.04 -0.29 0.17 -0.01 17 17 0.00 0.00 -0.23 -0.42 -0.09 0.00 0.00 0.00 -0.34 16 17 18 A A A Frequencies -- 148.1282 192.5993 193.1475 Red. masses -- 31.2928 33.5794 37.9428 Frc consts -- 0.4045 0.7339 0.8340 IR Inten -- 0.4270 0.0000 0.5992 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.19 0.00 0.00 0.00 0.00 0.35 0.00 0.00 2 6 0.00 0.08 0.00 0.04 0.00 0.00 0.17 0.00 0.00 3 8 0.00 -0.12 -0.01 -0.13 0.00 0.00 -0.13 0.00 0.00 4 6 0.00 0.08 0.00 -0.05 0.00 0.00 0.17 0.00 0.00 5 8 0.00 -0.12 0.01 0.13 0.00 0.00 -0.13 0.00 0.00 6 6 0.00 0.25 0.00 0.00 0.00 0.00 0.20 0.00 0.00 7 8 0.00 0.25 0.00 0.00 0.00 0.00 -0.24 0.00 0.00 8 6 0.00 0.24 0.00 0.00 0.00 0.00 0.15 0.00 0.00 9 8 0.00 0.24 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 10 15 0.01 -0.07 0.00 0.00 0.00 0.29 0.05 0.18 0.00 11 15 -0.01 -0.07 0.00 0.00 0.00 -0.29 0.05 -0.18 0.00 12 17 0.18 -0.23 0.19 -0.05 0.32 0.15 -0.21 -0.18 0.10 13 17 -0.29 0.10 0.00 0.00 0.00 -0.38 -0.11 0.34 0.00 14 17 0.18 -0.23 -0.19 0.05 -0.32 0.16 -0.21 -0.18 -0.10 15 17 -0.18 -0.23 -0.19 0.05 0.32 -0.15 -0.21 0.18 0.10 16 17 -0.18 -0.23 0.19 -0.05 -0.32 -0.15 -0.21 0.18 -0.10 17 17 0.29 0.10 0.00 0.00 0.00 0.38 -0.11 -0.34 0.00 19 20 21 A A A Frequencies -- 195.6444 217.3683 218.0433 Red. masses -- 36.2712 30.5931 30.7730 Frc consts -- 0.8180 0.8517 0.8620 IR Inten -- 0.3989 0.1505 0.1760 Atom AN X Y Z X Y Z X Y Z 1 42 -0.26 0.00 0.00 0.00 0.00 0.12 0.00 0.11 0.00 2 6 -0.13 0.00 0.00 0.00 -0.01 0.22 0.00 0.08 0.00 3 8 0.09 0.00 0.00 0.00 0.01 0.22 0.00 -0.08 0.00 4 6 -0.13 0.00 0.00 0.00 0.01 0.22 0.00 0.08 0.00 5 8 0.09 0.00 0.00 0.00 -0.01 0.22 0.00 -0.08 0.00 6 6 -0.09 0.00 0.00 0.00 0.00 0.08 0.00 0.21 0.00 7 8 -0.01 0.00 0.00 0.00 0.00 -0.07 0.00 0.21 0.00 8 6 -0.17 0.00 0.00 0.00 0.00 0.09 0.00 0.22 0.00 9 8 0.18 0.00 0.00 0.00 0.00 -0.08 0.00 0.22 0.00 10 15 -0.02 0.23 0.00 0.00 0.00 -0.28 -0.02 -0.28 0.00 11 15 -0.02 -0.23 0.00 0.00 0.00 -0.28 0.02 -0.28 0.00 12 17 0.10 -0.13 0.33 0.14 -0.26 -0.17 0.09 0.12 -0.26 13 17 0.20 0.19 0.00 0.00 0.00 0.26 -0.19 -0.32 0.00 14 17 0.10 -0.13 -0.33 -0.14 0.26 -0.17 0.09 0.12 0.26 15 17 0.10 0.13 0.33 0.14 0.26 -0.17 -0.09 0.12 0.26 16 17 0.10 0.13 -0.33 -0.14 -0.26 -0.17 -0.09 0.12 -0.26 17 17 0.20 -0.19 0.00 0.00 0.00 0.26 0.19 -0.32 0.00 22 23 24 A A A Frequencies -- 272.8550 275.9086 347.4139 Red. masses -- 35.3532 34.1922 12.7385 Frc consts -- 1.5508 1.5336 0.9059 IR Inten -- 49.9195 0.0394 0.0122 Atom AN X Y Z X Y Z X Y Z 1 42 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.11 0.00 0.00 0.00 0.00 -0.01 0.00 0.45 0.01 3 8 0.06 0.00 0.00 0.00 0.00 -0.01 0.00 -0.21 -0.01 4 6 -0.11 0.00 0.00 0.00 0.00 0.01 0.00 -0.45 0.01 5 8 0.06 0.00 0.00 0.00 0.00 0.01 0.00 0.21 -0.01 6 6 -0.12 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 -0.45 7 8 0.05 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.21 8 6 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.45 9 8 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.22 10 15 0.33 -0.02 0.00 -0.31 0.02 0.00 0.00 0.00 0.00 11 15 0.33 0.02 0.00 0.31 0.02 0.00 0.00 0.00 0.00 12 17 0.00 -0.16 -0.29 0.00 0.18 0.32 0.00 0.00 0.00 13 17 0.03 0.34 0.00 -0.03 -0.37 0.00 0.00 0.00 0.00 14 17 0.00 -0.16 0.29 0.00 0.18 -0.32 0.00 0.00 0.00 15 17 0.00 0.17 -0.29 0.00 0.18 -0.32 0.00 0.00 0.00 16 17 0.00 0.16 0.29 0.00 0.18 0.32 0.00 0.00 0.00 17 17 0.03 -0.34 0.00 0.03 -0.37 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 398.1016 400.9081 403.9082 Red. masses -- 16.8541 20.0583 14.4848 Frc consts -- 1.5738 1.8995 1.3923 IR Inten -- 0.6561 4.3767 0.0959 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 -0.15 0.00 0.00 0.00 0.24 0.00 0.00 0.00 2 6 0.00 -0.16 0.26 0.00 0.02 -0.42 0.00 0.00 0.00 3 8 0.00 0.05 0.28 0.00 0.00 -0.43 0.00 0.00 0.00 4 6 0.00 -0.16 -0.25 0.00 -0.02 -0.42 -0.01 0.00 0.00 5 8 0.00 0.05 -0.28 0.00 0.00 -0.43 0.00 0.00 0.00 6 6 0.00 0.03 0.00 0.00 0.00 0.25 -0.61 0.00 0.00 7 8 0.00 0.02 0.00 0.00 0.00 -0.09 0.23 0.00 0.00 8 6 0.00 0.53 0.00 0.00 0.00 0.22 0.65 0.00 0.00 9 8 0.00 0.55 0.00 0.00 0.00 -0.08 -0.24 0.00 0.00 10 15 0.00 -0.11 0.00 0.00 0.00 0.14 -0.01 -0.15 0.00 11 15 0.00 -0.11 0.00 0.00 0.00 0.14 -0.01 0.15 0.00 12 17 -0.02 0.02 0.03 0.05 -0.04 -0.08 -0.03 0.03 0.05 13 17 0.05 0.07 0.00 0.00 0.00 0.00 0.06 0.11 0.00 14 17 -0.02 0.02 -0.03 -0.05 0.05 -0.08 -0.03 0.03 -0.05 15 17 0.02 0.02 -0.03 0.05 0.05 -0.08 -0.03 -0.03 0.05 16 17 0.02 0.02 0.03 -0.05 -0.04 -0.08 -0.03 -0.03 -0.05 17 17 -0.05 0.07 0.00 0.00 0.00 0.00 0.06 -0.11 0.00 28 29 30 A A A Frequencies -- 404.0881 406.8232 411.1935 Red. masses -- 14.7560 16.2942 14.4387 Frc consts -- 1.4196 1.5889 1.4384 IR Inten -- 0.0000 5.4961 0.0329 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 0.00 -0.15 0.00 0.00 0.00 0.00 2 6 0.63 0.00 0.00 0.00 -0.15 -0.29 0.00 -0.01 0.32 3 8 -0.23 0.00 0.00 0.00 0.06 -0.31 0.00 0.00 0.34 4 6 -0.63 0.00 0.00 0.00 -0.15 0.30 0.00 -0.02 -0.32 5 8 0.23 0.00 0.00 0.00 0.06 0.31 0.00 0.00 -0.34 6 6 0.00 0.00 0.00 0.00 0.51 0.00 0.00 0.37 0.00 7 8 0.00 0.00 0.00 0.00 0.53 0.00 0.00 0.40 0.00 8 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.34 0.00 9 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.37 0.00 10 15 0.00 0.00 0.17 -0.01 -0.07 0.00 0.07 -0.01 0.00 11 15 0.00 0.00 -0.17 0.01 -0.07 0.00 -0.07 -0.01 0.00 12 17 0.05 -0.05 -0.09 -0.02 0.02 0.02 -0.02 0.01 0.02 13 17 0.00 0.00 0.00 0.04 0.05 0.00 -0.02 -0.02 0.00 14 17 -0.05 0.05 -0.09 -0.02 0.02 -0.02 -0.02 0.01 -0.02 15 17 -0.05 -0.05 0.09 0.02 0.02 -0.02 0.02 0.01 -0.02 16 17 0.05 0.05 0.09 0.02 0.02 0.02 0.02 0.01 0.02 17 17 0.00 0.00 0.00 -0.04 0.05 0.00 0.02 -0.02 0.00 31 32 33 A A A Frequencies -- 434.5407 453.7359 455.4558 Red. masses -- 32.3497 27.6795 27.5906 Frc consts -- 3.5990 3.3575 3.3721 IR Inten -- 800.6857 200.4351 201.2960 Atom AN X Y Z X Y Z X Y Z 1 42 -0.06 0.00 0.00 0.00 0.00 -0.10 0.00 -0.09 0.00 2 6 -0.02 0.00 0.00 0.00 -0.02 0.14 0.00 -0.28 0.03 3 8 0.01 0.00 0.00 0.00 0.00 0.16 0.00 0.10 0.05 4 6 -0.02 0.00 0.00 0.00 0.02 0.14 0.00 -0.28 -0.03 5 8 0.01 0.00 0.00 0.00 0.00 0.16 0.00 0.10 -0.05 6 6 0.01 0.00 0.00 0.00 0.00 -0.29 0.00 0.11 0.00 7 8 -0.01 0.00 0.00 0.00 0.00 0.10 0.00 0.13 0.00 8 6 -0.07 0.00 0.00 0.00 0.00 -0.26 0.00 0.16 0.00 9 8 0.02 0.00 0.00 0.00 0.00 0.09 0.00 0.18 0.00 10 15 0.57 -0.06 0.00 0.00 0.00 0.51 -0.01 0.51 0.00 11 15 0.57 0.06 0.00 0.00 0.00 0.51 0.01 0.51 0.00 12 17 -0.14 0.11 0.17 0.09 -0.09 -0.18 0.06 -0.09 -0.10 13 17 -0.14 -0.16 0.00 0.00 0.00 -0.03 -0.12 -0.21 0.00 14 17 -0.14 0.11 -0.17 -0.09 0.09 -0.18 0.06 -0.09 0.10 15 17 -0.14 -0.11 0.17 0.09 0.09 -0.18 -0.06 -0.09 0.10 16 17 -0.14 -0.11 -0.17 -0.09 -0.09 -0.18 -0.06 -0.09 -0.10 17 17 -0.14 0.16 0.00 0.00 0.00 -0.03 0.12 -0.21 0.00 34 35 36 A A A Frequencies -- 461.1368 462.0128 484.8367 Red. masses -- 23.2319 23.9749 12.3186 Frc consts -- 2.9107 3.0152 1.7061 IR Inten -- 0.0004 10.4698 0.1401 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 2 6 -0.45 0.00 0.00 -0.03 0.00 0.00 0.00 0.48 0.02 3 8 0.14 0.00 0.00 0.01 0.00 0.00 0.00 -0.14 0.00 4 6 0.45 0.00 0.00 -0.02 0.00 0.00 0.00 -0.48 0.02 5 8 -0.14 0.00 0.00 0.01 0.00 0.00 0.00 0.14 0.00 6 6 0.00 0.00 0.00 -0.40 0.00 0.00 0.00 0.00 0.47 7 8 0.00 0.00 0.00 0.12 0.00 0.00 0.00 0.00 -0.14 8 6 0.00 0.00 0.00 0.46 0.00 0.00 0.00 0.00 -0.49 9 8 0.00 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 0.14 10 15 0.00 0.00 0.45 0.06 0.46 0.00 0.00 0.00 0.00 11 15 0.00 0.00 -0.45 0.06 -0.46 0.00 0.00 0.00 0.00 12 17 0.08 -0.08 -0.15 0.04 -0.07 -0.07 0.00 0.00 0.00 13 17 0.00 0.00 -0.02 -0.12 -0.21 0.00 0.00 0.00 0.00 14 17 -0.08 0.08 -0.15 0.04 -0.07 0.07 0.00 0.00 0.00 15 17 -0.08 -0.08 0.15 0.04 0.07 -0.07 0.00 0.00 0.00 16 17 0.08 0.08 0.15 0.04 0.07 0.07 0.00 0.00 0.00 17 17 0.00 0.00 0.02 -0.12 0.21 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 488.8684 527.5095 577.9585 Red. masses -- 30.6045 12.3774 14.7007 Frc consts -- 4.3094 2.0293 2.8932 IR Inten -- 0.2709 0.0023 110.7478 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.16 2 6 0.00 0.01 -0.08 -0.48 0.00 0.00 0.00 0.00 0.06 3 8 0.00 0.00 -0.11 0.15 0.00 0.00 0.00 0.00 0.07 4 6 0.00 0.01 0.08 -0.48 0.00 0.00 0.00 0.00 0.06 5 8 0.00 0.00 0.11 0.15 0.00 0.00 0.00 0.00 0.07 6 6 0.00 -0.07 0.00 0.50 0.00 0.00 0.00 0.00 0.66 7 8 0.00 -0.10 0.00 -0.16 0.00 0.00 0.00 0.00 -0.20 8 6 0.00 0.09 0.00 0.45 0.00 0.00 0.00 0.00 0.66 9 8 0.00 0.12 0.00 -0.14 0.00 0.00 0.00 0.00 -0.20 10 15 0.60 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.08 11 15 -0.60 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.08 12 17 -0.12 0.07 0.12 0.00 0.00 0.00 0.00 -0.01 -0.02 13 17 -0.14 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 14 17 -0.12 0.07 -0.12 0.00 0.00 0.00 0.00 0.01 -0.02 15 17 0.12 0.07 -0.12 0.00 0.00 0.00 0.00 0.01 -0.02 16 17 0.12 0.07 0.12 0.00 0.00 0.00 0.00 -0.01 -0.02 17 17 0.14 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 40 41 42 A A A Frequencies -- 578.3316 610.1702 1939.1766 Red. masses -- 14.7196 14.1557 13.4083 Frc consts -- 2.9007 3.1052 29.7070 IR Inten -- 112.8756 128.4166 1605.5652 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 -0.16 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.66 0.02 0.48 0.00 0.00 0.00 0.00 -0.03 3 8 0.00 -0.20 0.00 -0.14 0.00 0.00 0.00 0.00 0.02 4 6 0.00 0.66 -0.03 0.48 0.00 0.00 0.00 0.00 0.03 5 8 0.00 -0.20 0.00 -0.14 0.00 0.00 0.00 0.00 -0.02 6 6 0.00 0.07 0.00 0.48 0.00 0.00 0.00 0.62 0.00 7 8 0.00 0.07 0.00 -0.14 0.00 0.00 0.00 -0.46 0.00 8 6 0.00 0.06 0.00 0.47 0.00 0.00 0.00 0.51 0.00 9 8 0.00 0.07 0.00 -0.13 0.00 0.00 0.00 -0.38 0.00 10 15 -0.01 0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 15 0.01 0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 17 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 17 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 17 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 17 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 17 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 17 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1939.8943 1966.8406 2025.4943 Red. masses -- 13.4101 13.3281 13.2928 Frc consts -- 29.7331 30.3779 32.1313 IR Inten -- 1605.9834 5.9487 5.3643 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.02 0.57 0.00 -0.01 0.41 0.00 0.01 -0.41 3 8 0.00 0.01 -0.42 0.00 0.01 -0.29 0.00 -0.01 0.28 4 6 0.00 0.02 0.57 0.00 -0.01 -0.41 0.00 0.01 0.41 5 8 0.00 -0.01 -0.42 0.00 0.01 0.29 0.00 -0.01 -0.28 6 6 0.00 0.00 0.00 0.00 -0.35 0.00 0.00 -0.39 0.00 7 8 0.00 0.00 0.00 0.00 0.25 0.00 0.00 0.27 0.00 8 6 0.00 0.00 0.00 0.00 0.46 0.00 0.00 0.43 0.00 9 8 0.00 0.00 0.00 0.00 -0.33 0.00 0.00 -0.30 0.00 10 15 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 11 15 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 12 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 17 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 42 and mass 97.90550 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 15 and mass 30.97376 Atom 11 has atomic number 15 and mass 30.97376 Atom 12 has atomic number 17 and mass 34.96885 Atom 13 has atomic number 17 and mass 34.96885 Atom 14 has atomic number 17 and mass 34.96885 Atom 15 has atomic number 17 and mass 34.96885 Atom 16 has atomic number 17 and mass 34.96885 Atom 17 has atomic number 17 and mass 34.96885 Molecular mass: 481.64580 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 5746.39665******************** X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 -0.00001 Z 0.00000 0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01507 0.00673 0.00673 Rotational constants (GHZ): 0.31406 0.14033 0.14021 Zero-point vibrational energy 114141.5 (Joules/Mol) 27.28048 (Kcal/Mol) Warning -- explicit consideration of 41 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 6.46 10.08 58.24 63.46 106.91 (Kelvin) 115.31 117.27 121.23 121.75 126.83 140.31 168.20 168.32 178.26 210.77 213.12 277.11 277.90 281.49 312.74 313.72 392.58 396.97 499.85 572.78 576.82 581.13 581.39 585.33 591.61 625.21 652.82 655.30 663.47 664.73 697.57 703.37 758.97 831.55 832.09 877.90 2790.04 2791.07 2829.84 2914.23 Zero-point correction= 0.043474 (Hartree/Particle) Thermal correction to Energy= 0.066979 Thermal correction to Enthalpy= 0.067923 Thermal correction to Gibbs Free Energy= -0.016360 Sum of electronic and zero-point Energies= -623.650682 Sum of electronic and thermal Energies= -623.627177 Sum of electronic and thermal Enthalpies= -623.626233 Sum of electronic and thermal Free Energies= -623.710517 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 42.030 73.924 177.390 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.404 Rotational 0.889 2.981 35.207 Vibrational 40.253 67.963 97.779 Vibration 1 0.593 1.987 9.603 Vibration 2 0.593 1.987 8.717 Vibration 3 0.594 1.981 5.235 Vibration 4 0.595 1.980 5.065 Vibration 5 0.599 1.966 4.036 Vibration 6 0.600 1.963 3.887 Vibration 7 0.600 1.962 3.854 Vibration 8 0.601 1.960 3.789 Vibration 9 0.601 1.960 3.781 Vibration 10 0.601 1.958 3.701 Vibration 11 0.603 1.951 3.503 Vibration 12 0.608 1.935 3.151 Vibration 13 0.608 1.935 3.150 Vibration 14 0.610 1.929 3.039 Vibration 15 0.617 1.906 2.717 Vibration 16 0.618 1.905 2.696 Vibration 17 0.635 1.850 2.203 Vibration 18 0.635 1.849 2.197 Vibration 19 0.636 1.846 2.174 Vibration 20 0.646 1.815 1.981 Vibration 21 0.646 1.814 1.975 Vibration 22 0.676 1.723 1.578 Vibration 23 0.678 1.718 1.559 Vibration 24 0.725 1.581 1.178 Vibration 25 0.764 1.474 0.970 Vibration 26 0.767 1.468 0.959 Vibration 27 0.769 1.462 0.948 Vibration 28 0.769 1.461 0.948 Vibration 29 0.772 1.455 0.938 Vibration 30 0.775 1.446 0.922 Vibration 31 0.795 1.395 0.844 Vibration 32 0.812 1.353 0.785 Vibration 33 0.814 1.349 0.779 Vibration 34 0.819 1.336 0.763 Vibration 35 0.820 1.334 0.760 Vibration 36 0.841 1.284 0.697 Vibration 37 0.845 1.275 0.687 Vibration 38 0.882 1.189 0.593 Vibration 39 0.934 1.079 0.489 Vibration 40 0.935 1.078 0.488 Vibration 41 0.969 1.010 0.432 Q Log10(Q) Ln(Q) Total Bot 0.335176D+08 7.525274 17.327583 Total V=0 0.332645D+28 27.521981 63.371703 Vib (Bot) 0.730708D-08 -8.136256 -18.734422 Vib (Bot) 1 0.461670D+02 1.664332 3.832266 Vib (Bot) 2 0.295627D+02 1.470744 3.386513 Vib (Bot) 3 0.511095D+01 0.708502 1.631385 Vib (Bot) 4 0.468904D+01 0.671084 1.545229 Vib (Bot) 5 0.277390D+01 0.443091 1.020256 Vib (Bot) 6 0.256952D+01 0.409853 0.943721 Vib (Bot) 7 0.252614D+01 0.402458 0.926693 Vib (Bot) 8 0.244256D+01 0.387845 0.893046 Vib (Bot) 9 0.243196D+01 0.385957 0.888699 Vib (Bot) 10 0.233319D+01 0.367949 0.847235 Vib (Bot) 11 0.210542D+01 0.323339 0.744516 Vib (Bot) 12 0.174933D+01 0.242873 0.559235 Vib (Bot) 13 0.174800D+01 0.242542 0.558473 Vib (Bot) 14 0.164793D+01 0.216939 0.499521 Vib (Bot) 15 0.138552D+01 0.141613 0.326076 Vib (Bot) 16 0.136961D+01 0.136597 0.314526 Vib (Bot) 17 0.103817D+01 0.016267 0.037455 Vib (Bot) 18 0.103501D+01 0.014944 0.034411 Vib (Bot) 19 0.102085D+01 0.008963 0.020638 Vib (Bot) 20 0.910992D+00 -0.040485 -0.093221 Vib (Bot) 21 0.907917D+00 -0.041954 -0.096602 Vib (Bot) 22 0.707259D+00 -0.150422 -0.346359 Vib (Bot) 23 0.698327D+00 -0.155941 -0.359068 Vib (Bot) 24 0.531955D+00 -0.274125 -0.631197 Vib (Bot) 25 0.448337D+00 -0.348395 -0.802210 Vib (Bot) 26 0.444286D+00 -0.352337 -0.811287 Vib (Bot) 27 0.440014D+00 -0.356534 -0.820950 Vib (Bot) 28 0.439759D+00 -0.356785 -0.821528 Vib (Bot) 29 0.435918D+00 -0.360595 -0.830300 Vib (Bot) 30 0.429881D+00 -0.366652 -0.844248 Vib (Bot) 31 0.399548D+00 -0.398431 -0.917422 Vib (Bot) 32 0.376797D+00 -0.423893 -0.976049 Vib (Bot) 33 0.374846D+00 -0.426147 -0.981240 Vib (Bot) 34 0.368498D+00 -0.433565 -0.998319 Vib (Bot) 35 0.367532D+00 -0.434704 -1.000944 Vib (Bot) 36 0.343521D+00 -0.464047 -1.068508 Vib (Bot) 37 0.339498D+00 -0.469163 -1.080288 Vib (Bot) 38 0.303880D+00 -0.517298 -1.191122 Vib (Bot) 39 0.264195D+00 -0.578076 -1.331069 Vib (Bot) 40 0.263926D+00 -0.578518 -1.332087 Vib (Bot) 41 0.242155D+00 -0.615906 -1.418177 Vib (V=0) 0.725189D+12 11.860451 27.309699 Vib (V=0) 1 0.466697D+02 1.669035 3.843096 Vib (V=0) 2 0.300669D+02 1.478089 3.403425 Vib (V=0) 3 0.563535D+01 0.750921 1.729059 Vib (V=0) 4 0.521563D+01 0.717307 1.651659 Vib (V=0) 5 0.331861D+01 0.520956 1.199545 Vib (V=0) 6 0.311772D+01 0.493837 1.137102 Vib (V=0) 7 0.307515D+01 0.487866 1.123353 Vib (V=0) 8 0.299321D+01 0.476137 1.096346 Vib (V=0) 9 0.298283D+01 0.474629 1.092873 Vib (V=0) 10 0.288616D+01 0.460320 1.059927 Vib (V=0) 11 0.266398D+01 0.425531 0.979820 Vib (V=0) 12 0.231939D+01 0.365373 0.841303 Vib (V=0) 13 0.231811D+01 0.365133 0.840750 Vib (V=0) 14 0.222211D+01 0.346766 0.798459 Vib (V=0) 15 0.197298D+01 0.295123 0.679545 Vib (V=0) 16 0.195802D+01 0.291818 0.671935 Vib (V=0) 17 0.165230D+01 0.218088 0.502166 Vib (V=0) 18 0.164945D+01 0.217340 0.500444 Vib (V=0) 19 0.163672D+01 0.213975 0.492696 Vib (V=0) 20 0.153919D+01 0.187291 0.431253 Vib (V=0) 21 0.153649D+01 0.186530 0.429501 Vib (V=0) 22 0.136615D+01 0.135498 0.311996 Vib (V=0) 23 0.135887D+01 0.133178 0.306655 Vib (V=0) 24 0.123005D+01 0.089923 0.207056 Vib (V=0) 25 0.117157D+01 0.068768 0.158345 Vib (V=0) 26 0.116887D+01 0.067767 0.156039 Vib (V=0) 27 0.116604D+01 0.066714 0.153615 Vib (V=0) 28 0.116587D+01 0.066652 0.153471 Vib (V=0) 29 0.116334D+01 0.065708 0.151298 Vib (V=0) 30 0.115939D+01 0.064230 0.147895 Vib (V=0) 31 0.114003D+01 0.056916 0.131055 Vib (V=0) 32 0.112608D+01 0.051569 0.118742 Vib (V=0) 33 0.112491D+01 0.051117 0.117701 Vib (V=0) 34 0.112112D+01 0.049652 0.114329 Vib (V=0) 35 0.112055D+01 0.049431 0.113818 Vib (V=0) 36 0.110664D+01 0.044005 0.101324 Vib (V=0) 37 0.110437D+01 0.043113 0.099272 Vib (V=0) 38 0.108510D+01 0.035470 0.081673 Vib (V=0) 39 0.106551D+01 0.027557 0.063451 Vib (V=0) 40 0.106538D+01 0.027505 0.063333 Vib (V=0) 41 0.105555D+01 0.023480 0.054065 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.415477D+09 8.618547 19.844938 Rotational 0.110403D+08 7.042983 16.217067 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 0.000011828 -0.000004353 0.000000299 2 6 -0.000011072 -0.000001238 0.000004133 3 8 0.000004873 0.000005185 -0.000002024 4 6 -0.000012172 -0.000001435 -0.000004392 5 8 0.000005784 0.000005283 0.000002227 6 6 0.000002750 -0.000007618 -0.000000128 7 8 -0.000001798 0.000004617 0.000000030 8 6 -0.000002212 0.000005234 -0.000000112 9 8 0.000001128 -0.000002805 0.000000016 10 15 0.000008392 -0.000003447 0.000000314 11 15 -0.000007787 -0.000002779 -0.000000259 12 17 -0.000004661 0.000000549 0.000000313 13 17 -0.000000845 0.000000969 -0.000000112 14 17 -0.000004663 0.000000283 -0.000000498 15 17 0.000004525 0.000000500 -0.000000059 16 17 0.000004982 0.000000216 0.000000026 17 17 0.000000949 0.000000838 0.000000227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012172 RMS 0.000004353 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 --- 0.00002 0.00006 0.00162 0.00183 0.00341 Eigenvalues --- 0.00449 0.00467 0.00499 0.00541 0.00545 Eigenvalues --- 0.00723 0.01712 0.01733 0.02007 0.02531 Eigenvalues --- 0.02581 0.04701 0.04803 0.05494 0.05563 Eigenvalues --- 0.05636 0.05893 0.08366 0.08414 0.08661 Eigenvalues --- 0.09087 0.09549 0.09896 0.11036 0.11632 Eigenvalues --- 0.11657 0.13145 0.22957 0.23749 0.23913 Eigenvalues --- 0.24681 0.24900 0.28721 0.41365 0.48363 Eigenvalues --- 0.48517 1.94571 1.94743 1.99194 2.10747 Angle between quadratic step and forces= 83.74 degrees. Linear search not attempted -- first point. TrRot= 0.000001 0.000016 -0.000007 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 Y1 0.11630 0.00000 0.00000 0.00004 0.00006 0.11636 Z1 0.00023 0.00000 0.00000 -0.00017 -0.00018 0.00005 X2 0.00035 -0.00001 0.00000 -0.00029 -0.00029 0.00006 Y2 0.16917 0.00000 0.00000 0.00137 0.00139 0.17055 Z2 3.88709 0.00000 0.00000 -0.00019 -0.00019 3.88689 X3 0.00037 0.00000 0.00000 -0.00027 -0.00027 0.00010 Y3 0.23725 0.00001 0.00000 0.00268 0.00269 0.23995 Z3 6.10542 0.00000 0.00000 -0.00022 -0.00023 6.10519 X4 -0.00026 -0.00001 0.00000 0.00019 0.00019 -0.00007 Y4 0.16993 0.00000 0.00000 0.00001 0.00003 0.16996 Z4 -3.88661 0.00000 0.00000 -0.00019 -0.00019 -3.88681 X5 -0.00066 0.00001 0.00000 0.00055 0.00055 -0.00011 Y5 0.23844 0.00001 0.00000 0.00057 0.00058 0.23902 Z5 -6.10494 0.00000 0.00000 -0.00017 -0.00017 -6.10511 X6 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 Y6 -3.76879 -0.00001 0.00000 0.00002 0.00004 -3.76875 Z6 -0.00005 0.00000 0.00000 0.00040 0.00039 0.00033 X7 0.00012 0.00000 0.00000 -0.00010 -0.00010 0.00002 Y7 -5.98975 0.00000 0.00000 0.00003 0.00004 -5.98970 Z7 -0.00015 0.00000 0.00000 0.00065 0.00065 0.00049 X8 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 Y8 4.00429 0.00001 0.00000 0.00005 0.00006 4.00436 Z8 0.00072 0.00000 0.00000 -0.00097 -0.00098 -0.00026 X9 -0.00006 0.00000 0.00000 0.00003 0.00003 -0.00003 Y9 6.22240 0.00000 0.00000 0.00005 0.00006 6.22247 Z9 0.00108 0.00000 0.00000 -0.00151 -0.00152 -0.00044 X10 4.57547 0.00001 0.00000 -0.00005 -0.00004 4.57542 Y10 -0.01373 0.00000 0.00000 -0.00040 -0.00039 -0.01412 Z10 -0.00014 0.00000 0.00000 0.00015 0.00014 0.00000 X11 -4.57545 -0.00001 0.00000 0.00002 0.00002 -4.57543 Y11 -0.01376 0.00000 0.00000 -0.00042 -0.00041 -0.01416 Z11 0.00009 0.00000 0.00000 0.00008 0.00007 0.00016 X12 6.32892 0.00000 0.00000 -0.00072 -0.00072 6.32820 Y12 -1.90381 0.00000 0.00000 -0.00038 -0.00036 -1.90417 Z12 3.06299 0.00000 0.00000 0.00051 0.00051 3.06350 X13 6.65077 0.00000 0.00000 0.00045 0.00045 6.65122 Y13 3.40758 0.00000 0.00000 -0.00070 -0.00069 3.40689 Z13 -0.00005 0.00000 0.00000 -0.00003 -0.00003 -0.00009 X14 6.32839 0.00000 0.00000 -0.00023 -0.00022 6.32817 Y14 -1.90333 0.00000 0.00000 -0.00100 -0.00099 -1.90431 Z14 -3.06387 0.00000 0.00000 0.00044 0.00043 -3.06344 X15 -6.32797 0.00000 0.00000 -0.00030 -0.00030 -6.32827 Y15 -1.90704 0.00000 0.00000 0.00267 0.00268 -1.90436 Z15 -3.06162 0.00000 0.00000 -0.00160 -0.00161 -3.06322 X16 -6.32930 0.00000 0.00000 0.00122 0.00122 -6.32808 Y16 -1.90015 0.00000 0.00000 -0.00411 -0.00409 -1.90425 Z16 3.06524 0.00000 0.00000 -0.00151 -0.00152 3.06372 X17 -6.65077 0.00000 0.00000 -0.00049 -0.00049 -6.65126 Y17 3.40754 0.00000 0.00000 -0.00073 -0.00071 3.40683 Z17 -0.00428 0.00000 0.00000 0.00445 0.00444 0.00017 Item Value Threshold Converged? 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