Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/33722/Gau-4958.inp -scrdir=/home/scan-user-1/run/33722/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 4959. 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-Dec-2010 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.4864874.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; ------------ transMo freq ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Mo C 1 B1 O 2 B2 1 A1 C 1 B3 2 A2 3 D1 0 O 4 B4 1 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 O 6 B6 1 A5 2 D4 0 C 1 B7 6 A6 7 D5 0 O 8 B8 1 A7 6 D6 0 P 1 B9 8 A8 9 D7 0 P 1 B10 8 A9 9 D8 0 Cl 10 B11 1 A10 8 D9 0 Cl 10 B12 1 A11 8 D10 0 Cl 10 B13 1 A12 8 D11 0 Cl 11 B14 1 A13 8 D12 0 Cl 11 B15 1 A14 8 D13 0 Cl 11 B16 1 A15 8 D14 0 Variables: B1 2.05704 B2 1.17444 B3 2.05745 B4 1.17377 B5 2.05703 B6 1.17445 B7 2.05591 B8 1.17528 B9 2.4222 B10 2.4222 B11 2.11753 B12 2.11864 B13 2.11867 B14 2.11867 B15 2.11753 B16 2.11864 A1 179.00524 A2 89.19649 A3 179.9902 A4 178.40789 A5 179.00739 A6 90.80281 A7 179.99109 A8 88.36674 A9 88.36632 A10 119.61286 A11 116.83123 A12 116.79564 A13 116.79463 A14 119.61291 A15 116.83221 D1 0.78692 D2 17.55942 D3 0.85331 D4 -0.38597 D5 179.68003 D6 153.17993 D7 63.19455 D8 -116.83399 D9 179.83371 D10 -59.16517 D11 58.87256 D12 -58.86202 D13 -179.82214 D14 59.17583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 2.057 calculate D2E/DX2 analytically ! ! B2 1.1744 calculate D2E/DX2 analytically ! ! B3 2.0574 calculate D2E/DX2 analytically ! ! B4 1.1738 calculate D2E/DX2 analytically ! ! B5 2.057 calculate D2E/DX2 analytically ! ! B6 1.1745 calculate D2E/DX2 analytically ! ! B7 2.0559 calculate D2E/DX2 analytically ! ! B8 1.1753 calculate D2E/DX2 analytically ! ! B9 2.4222 calculate D2E/DX2 analytically ! ! B10 2.4222 calculate D2E/DX2 analytically ! ! B11 2.1175 calculate D2E/DX2 analytically ! ! B12 2.1186 calculate D2E/DX2 analytically ! ! B13 2.1187 calculate D2E/DX2 analytically ! ! B14 2.1187 calculate D2E/DX2 analytically ! ! B15 2.1175 calculate D2E/DX2 analytically ! ! B16 2.1186 calculate D2E/DX2 analytically ! ! A1 179.0052 calculate D2E/DX2 analytically ! ! A2 89.1965 calculate D2E/DX2 analytically ! ! A3 179.9902 calculate D2E/DX2 analytically ! ! A4 178.4079 calculate D2E/DX2 analytically ! ! A5 179.0074 calculate D2E/DX2 analytically ! ! A6 90.8028 calculate D2E/DX2 analytically ! ! A7 179.9911 calculate D2E/DX2 analytically ! ! A8 88.3667 calculate D2E/DX2 analytically ! ! A9 88.3663 calculate D2E/DX2 analytically ! ! A10 119.6129 calculate D2E/DX2 analytically ! ! A11 116.8312 calculate D2E/DX2 analytically ! ! A12 116.7956 calculate D2E/DX2 analytically ! ! A13 116.7946 calculate D2E/DX2 analytically ! ! A14 119.6129 calculate D2E/DX2 analytically ! ! A15 116.8322 calculate D2E/DX2 analytically ! ! D1 0.7869 calculate D2E/DX2 analytically ! ! D2 17.5594 calculate D2E/DX2 analytically ! ! D3 0.8533 calculate D2E/DX2 analytically ! ! D4 -0.386 calculate D2E/DX2 analytically ! ! D5 179.68 calculate D2E/DX2 analytically ! ! D6 153.1799 calculate D2E/DX2 analytically ! ! D7 63.1946 calculate D2E/DX2 analytically ! ! D8 -116.834 calculate D2E/DX2 analytically ! ! D9 179.8337 calculate D2E/DX2 analytically ! ! D10 -59.1652 calculate D2E/DX2 analytically ! ! D11 58.8726 calculate D2E/DX2 analytically ! ! D12 -58.862 calculate D2E/DX2 analytically ! ! D13 -179.8221 calculate D2E/DX2 analytically ! ! D14 59.1758 calculate D2E/DX2 analytically ! ------------------------------------------------------------------------ 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 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.057038 3 8 0 0.020389 0.000000 3.231303 4 6 0 2.057049 -0.028254 0.028852 5 8 0 3.230593 -0.044433 0.045504 6 6 0 0.057146 -0.000851 -2.056233 7 8 0 0.110106 -0.001503 -3.229493 8 6 0 -2.055524 0.028247 -0.028321 9 8 0 -3.230584 0.044312 -0.044348 10 15 0 -0.102286 -2.420041 -0.001492 11 15 0 -0.035764 2.421940 -0.001617 12 17 0 1.692721 -3.543204 0.017859 13 17 0 -1.133107 -3.334598 1.607748 14 17 0 -1.096977 -3.332963 -1.634258 15 17 0 -1.005309 3.361721 -1.634270 16 17 0 1.789424 3.495368 0.017305 17 17 0 -1.040762 3.364591 1.607744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.057038 0.000000 3 O 3.231367 1.174442 0.000000 4 C 2.057445 2.888908 3.795322 0.000000 5 O 3.231219 3.805913 4.522908 1.173773 0.000000 6 C 2.057028 4.113669 5.287664 2.889281 3.806569 7 O 3.231370 5.287678 6.461419 3.795803 4.523813 8 C 2.055913 2.928259 3.864630 4.113359 5.287132 9 O 3.231192 3.854148 4.615266 5.288638 6.462411 10 P 2.422202 3.178774 4.040125 3.222467 4.093141 11 P 2.422204 3.178857 4.039890 3.222459 4.093202 12 Cl 3.926820 4.424686 5.067268 3.533798 3.821938 13 Cl 3.871476 3.550400 3.884074 4.858180 5.683983 14 Cl 3.870762 5.092903 6.002568 4.861575 5.688927 15 Cl 3.870743 5.092894 6.002251 4.861681 5.689147 16 Cl 3.926822 4.424946 5.067234 3.533789 3.822036 17 Cl 3.871498 3.550425 3.883613 4.858058 5.683882 6 7 8 9 10 6 C 0.000000 7 O 1.174454 0.000000 8 C 2.928592 3.865015 0.000000 9 O 3.854723 4.616000 1.175279 0.000000 10 P 3.178028 4.039113 3.132088 3.982603 0.000000 11 P 3.178049 4.039002 3.132078 3.982689 4.842438 12 Cl 4.418736 5.059013 5.177522 6.092050 2.117526 13 Cl 5.094637 6.004498 3.851792 4.306491 2.118645 14 Cl 3.551483 3.885930 3.846502 4.299544 2.118670 15 Cl 3.551585 3.885892 3.846306 4.299407 6.075375 16 Cl 4.418585 5.058647 5.177512 6.092131 6.210554 17 Cl 5.094736 6.004494 3.851966 4.306852 6.077198 11 12 13 14 15 11 P 0.000000 12 Cl 6.210554 0.000000 13 Cl 6.077166 3.249086 0.000000 14 Cl 6.075409 3.249016 3.242207 0.000000 15 Cl 2.118670 7.595188 7.440947 6.695311 0.000000 16 Cl 2.117526 7.039236 7.597310 7.595069 3.249014 17 Cl 2.118645 7.597189 6.699825 7.441166 3.242209 16 17 16 Cl 0.000000 17 Cl 3.249084 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 0.000005 0.061640 0.000561 2 6 0 0.000056 0.089162 2.057415 3 8 0 -0.000195 0.125258 3.231302 4 6 0 -0.000003 2.119085 0.001886 5 8 0 0.000053 3.292858 0.002834 6 6 0 0.000020 0.091276 -2.056253 7 8 0 -0.000085 0.128538 -3.230116 8 6 0 0.000000 -1.994273 -0.000253 9 8 0 0.000078 -3.169552 -0.000556 10 15 0 2.421223 -0.007404 -0.000067 11 15 0 -2.421215 -0.007408 -0.000072 12 17 0 3.519620 1.802960 -0.004965 13 17 0 3.349895 -1.003942 1.622628 14 17 0 3.347683 -1.011217 -1.619570 15 17 0 -3.347628 -1.011528 -1.619413 16 17 0 -3.519616 1.802952 -0.005345 17 17 0 -3.349930 -1.003638 1.622786 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3140598 0.1403381 0.1402156 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 1012.4297646167 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= 12677. 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) = -623.694156100 A.U. after 17 cycles Convg = 0.4535D-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= 12677. 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= 2.53D-05 1.08D-03. 51 vectors produced by pass 5 Test12= 1.21D-14 1.85D-09 XBig12= 6.12D-08 5.39D-05. 33 vectors produced by pass 6 Test12= 1.21D-14 1.85D-09 XBig12= 9.39D-11 1.34D-06. 7 vectors produced by pass 7 Test12= 1.21D-14 1.85D-09 XBig12= 1.30D-13 9.17D-08. 1 vectors produced by pass 8 Test12= 1.21D-14 1.85D-09 XBig12= 1.72D-16 2.56D-09. Inverted reduced A of dimension 347 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 -19.27272 -19.27227 -10.36157 Alpha occ. eigenvalues -- -10.36096 -10.36087 -10.36086 -2.51404 -1.54153 Alpha occ. eigenvalues -- -1.54036 -1.54012 -1.19120 -1.18996 -1.18932 Alpha occ. eigenvalues -- -1.18891 -0.93064 -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 -0.58808 -0.51390 -0.50440 Alpha occ. eigenvalues -- -0.50029 -0.49984 -0.49955 -0.49731 -0.49252 Alpha occ. eigenvalues -- -0.49243 -0.48810 -0.48087 -0.48000 -0.47954 Alpha occ. eigenvalues -- -0.47514 -0.47501 -0.46836 -0.44377 -0.43786 Alpha occ. eigenvalues -- -0.43775 -0.39051 -0.39018 -0.39014 -0.39010 Alpha occ. eigenvalues -- -0.37112 -0.36404 -0.36360 -0.36247 -0.36189 Alpha occ. eigenvalues -- -0.35358 -0.35352 -0.34176 -0.28528 -0.28466 Alpha occ. eigenvalues -- -0.28316 Alpha virt. eigenvalues -- -0.13155 -0.13071 -0.10932 -0.10832 -0.08857 Alpha virt. eigenvalues -- -0.08822 -0.08810 -0.07175 -0.06598 -0.05900 Alpha virt. eigenvalues -- -0.04178 -0.02591 -0.02563 -0.01513 -0.00480 Alpha virt. eigenvalues -- 0.02082 0.02291 0.02360 0.02554 0.05096 Alpha virt. eigenvalues -- 0.19933 0.21344 0.21755 0.21899 0.23084 Alpha virt. eigenvalues -- 0.26560 0.27410 0.28165 0.28307 0.28809 Alpha virt. eigenvalues -- 0.30146 0.33009 0.34178 0.34343 0.34911 Alpha virt. eigenvalues -- 0.38367 0.38533 0.39381 0.39915 0.44534 Alpha virt. eigenvalues -- 0.46180 0.49338 0.50487 0.53160 0.54529 Alpha virt. eigenvalues -- 0.54544 0.55284 0.55854 0.61118 0.62080 Alpha virt. eigenvalues -- 0.62938 0.63130 0.63190 0.64528 0.64936 Alpha virt. eigenvalues -- 0.65495 0.65503 0.65567 0.66272 0.66388 Alpha virt. eigenvalues -- 0.66521 0.67208 0.67314 0.68628 0.69592 Alpha virt. eigenvalues -- 0.70174 0.71770 0.72699 0.73037 0.73976 Alpha virt. eigenvalues -- 0.74091 0.74361 0.74623 0.74626 0.75803 Alpha virt. eigenvalues -- 0.76525 0.78419 0.80277 0.80788 0.80811 Alpha virt. eigenvalues -- 0.82024 0.82457 0.83653 0.86045 0.86984 Alpha virt. eigenvalues -- 0.87707 0.91300 0.93227 0.93466 0.93717 Alpha virt. eigenvalues -- 0.96050 1.18244 1.29970 1.29990 1.68623 Alpha virt. eigenvalues -- 1.76520 1.76856 1.78872 6.49546 7.01183 Alpha virt. eigenvalues -- 7.14051 7.43809 7.86636 8.46015 13.20688 Alpha virt. eigenvalues -- 16.83339 17.91537 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mo 14.101549 -0.003741 0.010198 -0.037589 0.010148 -0.003260 2 C -0.003741 5.351374 0.588446 0.008971 -0.000627 -0.013409 3 O 0.010198 0.588446 7.497569 -0.000698 0.000045 0.000036 4 C -0.037589 0.008971 -0.000698 5.392797 0.591575 0.009009 5 O 0.010148 -0.000627 0.000045 0.591575 7.490200 -0.000624 6 C -0.003260 -0.013409 0.000036 0.009009 -0.000624 5.350754 7 O 0.010203 0.000036 0.000000 -0.000696 0.000045 0.588393 8 C 0.018929 0.011945 -0.000249 -0.013265 0.000036 0.011965 9 O 0.010452 -0.000336 0.000030 0.000037 0.000000 -0.000332 10 P 0.049910 -0.008065 -0.001124 -0.005295 -0.001124 -0.008120 11 P 0.049911 -0.008060 -0.001125 -0.005291 -0.001124 -0.008122 12 Cl -0.059735 0.000452 0.000014 0.000534 0.000072 0.000455 13 Cl -0.063239 0.000469 0.000086 0.000374 0.000000 0.000304 14 Cl -0.063279 0.000304 -0.000001 0.000373 0.000000 0.000473 15 Cl -0.063279 0.000304 -0.000001 0.000373 0.000000 0.000471 16 Cl -0.059733 0.000452 0.000014 0.000535 0.000072 0.000455 17 Cl -0.063235 0.000464 0.000086 0.000374 0.000000 0.000303 7 8 9 10 11 12 1 Mo 0.010203 0.018929 0.010452 0.049910 0.049911 -0.059735 2 C 0.000036 0.011945 -0.000336 -0.008065 -0.008060 0.000452 3 O 0.000000 -0.000249 0.000030 -0.001124 -0.001125 0.000014 4 C -0.000696 -0.013265 0.000037 -0.005295 -0.005291 0.000534 5 O 0.000045 0.000036 0.000000 -0.001124 -0.001124 0.000072 6 C 0.588393 0.011965 -0.000332 -0.008120 -0.008122 0.000455 7 O 7.497683 -0.000247 0.000030 -0.001125 -0.001125 0.000015 8 C -0.000247 5.319530 0.585637 -0.012042 -0.012040 0.000288 9 O 0.000030 0.585637 7.503862 -0.001149 -0.001149 -0.000001 10 P -0.001125 -0.012042 -0.001149 4.234715 -0.005415 0.201053 11 P -0.001125 -0.012040 -0.001149 -0.005415 4.234709 0.000049 12 Cl 0.000015 0.000288 -0.000001 0.201053 0.000049 7.013962 13 Cl -0.000001 0.001099 0.000098 0.194286 0.000075 -0.045774 14 Cl 0.000087 0.001101 0.000099 0.194213 0.000075 -0.045776 15 Cl 0.000087 0.001102 0.000099 0.000075 0.194210 0.000000 16 Cl 0.000015 0.000288 -0.000001 0.000049 0.201054 0.000000 17 Cl -0.000001 0.001099 0.000098 0.000075 0.194289 0.000000 13 14 15 16 17 1 Mo -0.063239 -0.063279 -0.063279 -0.059733 -0.063235 2 C 0.000469 0.000304 0.000304 0.000452 0.000464 3 O 0.000086 -0.000001 -0.000001 0.000014 0.000086 4 C 0.000374 0.000373 0.000373 0.000535 0.000374 5 O 0.000000 0.000000 0.000000 0.000072 0.000000 6 C 0.000304 0.000473 0.000471 0.000455 0.000303 7 O -0.000001 0.000087 0.000087 0.000015 -0.000001 8 C 0.001099 0.001101 0.001102 0.000288 0.001099 9 O 0.000098 0.000099 0.000099 -0.000001 0.000098 10 P 0.194286 0.194213 0.000075 0.000049 0.000075 11 P 0.000075 0.000075 0.194210 0.201054 0.194289 12 Cl -0.045774 -0.045776 0.000000 0.000000 0.000000 13 Cl 7.027002 -0.046093 0.000000 0.000000 -0.000001 14 Cl -0.046093 7.027146 -0.000001 0.000000 0.000000 15 Cl 0.000000 -0.000001 7.027154 -0.045776 -0.046093 16 Cl 0.000000 0.000000 -0.045776 7.013960 -0.045774 17 Cl -0.000001 0.000000 -0.046093 -0.045774 7.027001 Mulliken atomic charges: 1 1 Mo 0.155789 2 C 0.071021 3 O -0.093327 4 C 0.057882 5 O -0.088693 6 C 0.071248 7 O -0.093400 8 C 0.084826 9 O -0.097472 10 P 0.169082 11 P 0.169080 12 Cl -0.065609 13 Cl -0.068685 14 Cl -0.068723 15 Cl -0.068726 16 Cl -0.065610 17 Cl -0.068685 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mo 0.155789 2 C 0.071021 3 O -0.093327 4 C 0.057882 5 O -0.088693 6 C 0.071248 7 O -0.093400 8 C 0.084826 9 O -0.097472 10 P 0.169082 11 P 0.169080 12 Cl -0.065609 13 Cl -0.068685 14 Cl -0.068723 15 Cl -0.068726 16 Cl -0.065610 17 Cl -0.068685 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 Mo -2.578802 2 C 1.172146 3 O -0.761693 4 C 1.178104 5 O -0.758652 6 C 1.172067 7 O -0.761740 8 C 1.169465 9 O -0.763806 10 P 2.153998 11 P 2.153990 12 Cl -0.572461 13 Cl -0.557635 14 Cl -0.557443 15 Cl -0.557443 16 Cl -0.572457 17 Cl -0.557636 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Mo -2.578802 2 C 1.172146 3 O -0.761693 4 C 1.178104 5 O -0.758652 6 C 1.172067 7 O -0.761740 8 C 1.169465 9 O -0.763806 10 P 2.153998 11 P 2.153990 12 Cl -0.572461 13 Cl -0.557635 14 Cl -0.557443 15 Cl -0.557443 16 Cl -0.572457 17 Cl -0.557636 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 4416.4778 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= 0.2292 Z= 0.0021 Tot= 0.2293 Quadrupole moment (field-independent basis, Debye-Ang): XX= -170.6884 YY= -171.7420 ZZ= -171.8697 XY= 0.0001 XZ= 0.0004 YZ= -0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7450 YY= -0.3086 ZZ= -0.4363 XY= 0.0001 XZ= 0.0004 YZ= -0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= -0.9912 ZZZ= -0.0075 XYY= -0.0017 XXY= 1.5152 XXZ= 0.0124 XZZ= 0.0041 YZZ= 0.6697 YYZ= 0.0046 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6210.7722 YYYY= -2035.3747 ZZZZ= -2029.1528 XXXY= -0.0012 XXXZ= -0.0016 YYYX= 0.0006 YYYZ= -0.1119 ZZZX= 0.0042 ZZZY= 0.1066 XXYY= -1330.4807 XXZZ= -1331.8169 YYZZ= -606.7851 XXYZ= -0.0196 YYXZ= -0.0004 ZZXY= 0.0003 N-N= 1.012429764617D+03 E-N=-3.428609502140D+03 KE= 5.120474084256D+02 Exact polarizability: 244.332 0.000 198.393 -0.001 -0.006 197.337 Approx polarizability: 362.505 -0.001 437.505 -0.003 -0.004 435.528 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 --- -2.3101 -1.9595 0.0004 0.0006 0.0007 3.0220 Low frequencies --- 4.6731 7.0574 40.4797 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 -- 4.5645 7.0221 40.4797 Red. masses -- 22.2713 34.5978 25.8844 Frc consts -- 0.0003 0.0010 0.0250 IR Inten -- 0.0547 0.0000 0.1130 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 0.00 0.27 0.00 0.00 0.00 0.00 0.16 0.00 5 8 0.00 0.00 0.42 0.00 0.00 0.00 0.00 0.16 0.00 6 6 0.00 0.21 0.05 0.05 0.00 0.00 0.00 0.26 0.00 7 8 0.00 0.32 0.05 0.08 0.00 0.00 0.00 0.38 0.01 8 6 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 0.16 0.00 9 8 0.00 0.00 -0.24 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 0.00 0.00 -0.29 0.00 0.00 -0.41 0.25 -0.20 0.00 13 17 0.09 0.19 0.06 0.04 0.35 0.20 -0.16 -0.19 0.00 14 17 -0.08 -0.19 0.06 -0.04 -0.35 0.20 -0.16 -0.19 0.00 15 17 0.08 -0.19 0.06 -0.04 0.35 -0.20 0.16 -0.19 0.00 16 17 0.00 0.00 -0.29 0.00 0.00 0.40 -0.25 -0.20 0.00 17 17 -0.09 0.19 0.06 0.04 -0.35 -0.20 0.16 -0.19 0.00 4 5 6 A A A Frequencies -- 44.1041 74.3181 80.1527 Red. masses -- 24.3988 16.4065 19.0728 Frc consts -- 0.0280 0.0534 0.0722 IR Inten -- 0.0559 0.0035 1.0255 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 0.06 0.14 -0.14 0.00 0.00 0.00 0.02 -0.14 3 8 0.00 0.10 0.14 -0.31 0.00 0.00 0.00 0.05 -0.14 4 6 0.00 0.00 0.16 0.01 0.00 0.00 0.00 0.00 0.20 5 8 0.00 0.00 0.22 0.10 0.00 0.00 0.00 0.00 0.68 6 6 0.00 -0.07 0.14 -0.14 0.00 0.00 0.00 -0.02 -0.14 7 8 0.00 -0.10 0.14 -0.32 0.00 0.00 0.00 -0.05 -0.14 8 6 0.00 0.00 0.34 0.35 0.00 0.00 0.00 0.00 0.13 9 8 0.00 0.00 0.53 0.76 0.00 0.00 0.00 0.00 0.51 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 0.00 0.00 -0.12 0.11 -0.04 0.00 0.00 0.00 0.00 13 17 0.21 -0.07 -0.21 -0.08 -0.03 0.01 -0.16 0.01 0.02 14 17 -0.20 0.07 -0.21 -0.08 -0.03 0.00 0.16 -0.01 0.02 15 17 0.20 0.07 -0.21 -0.08 0.03 0.00 -0.16 -0.01 0.02 16 17 0.00 0.00 -0.12 0.11 0.04 0.00 0.00 0.00 0.00 17 17 -0.21 -0.07 -0.21 -0.08 0.03 -0.01 0.16 0.01 0.02 7 8 9 A A A Frequencies -- 81.5110 84.2426 84.6128 Red. masses -- 18.9000 16.2325 17.2929 Frc consts -- 0.0740 0.0679 0.0729 IR Inten -- 1.0725 0.0108 0.0001 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 -0.12 0.00 0.00 0.30 0.00 0.00 3 8 0.00 0.61 -0.02 -0.31 0.00 0.00 0.63 0.00 0.00 4 6 0.00 -0.14 0.00 0.32 0.00 0.00 -0.03 0.00 0.00 5 8 0.00 -0.14 0.00 0.68 0.00 0.00 -0.06 0.00 0.00 6 6 0.00 0.17 0.01 -0.17 0.00 0.00 -0.28 0.00 0.00 7 8 0.00 0.61 0.02 -0.40 0.00 0.00 -0.57 0.00 0.00 8 6 0.00 -0.14 0.00 -0.13 0.00 0.00 0.01 0.00 0.00 9 8 0.00 -0.14 0.00 -0.26 0.00 0.00 0.02 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 -0.18 0.02 0.00 -0.06 0.05 0.00 0.01 0.00 0.05 13 17 0.09 0.00 0.00 0.05 0.06 0.01 -0.13 0.03 0.08 14 17 0.09 0.00 0.00 0.08 0.06 0.00 0.12 -0.04 0.08 15 17 -0.09 0.00 0.00 0.08 -0.06 0.00 0.12 0.04 -0.08 16 17 0.18 0.02 0.00 -0.06 -0.05 0.00 0.01 0.00 -0.05 17 17 -0.09 0.00 0.00 0.05 -0.06 -0.01 -0.14 -0.03 -0.08 10 11 12 A A A Frequencies -- 88.1530 97.5136 116.8999 Red. masses -- 15.5788 17.7611 31.0789 Frc consts -- 0.0713 0.0995 0.2502 IR Inten -- 0.0065 0.2212 0.0002 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 0.09 0.00 0.00 4 6 0.00 0.00 0.16 0.20 0.00 0.00 0.02 0.00 0.00 5 8 0.00 0.00 0.39 0.57 0.00 0.00 0.18 0.00 0.00 6 6 0.00 -0.18 0.03 0.14 0.00 0.00 0.04 0.00 0.00 7 8 0.00 -0.47 0.02 0.44 0.00 0.00 0.11 0.00 0.00 8 6 0.00 0.00 -0.19 0.08 0.00 0.00 -0.10 0.00 0.00 9 8 0.00 0.00 -0.52 0.31 0.00 0.00 -0.34 0.00 0.00 10 15 0.00 0.00 0.01 -0.10 0.00 0.00 0.00 0.22 -0.01 11 15 0.00 0.00 0.01 -0.10 0.00 0.00 0.00 -0.22 0.01 12 17 0.00 0.00 0.00 -0.15 0.03 0.00 0.43 -0.01 -0.01 13 17 0.03 0.00 -0.01 -0.10 0.01 0.00 -0.23 0.18 0.08 14 17 -0.03 0.00 -0.01 -0.09 0.01 0.00 -0.20 0.18 -0.09 15 17 0.03 0.00 -0.01 -0.09 -0.01 0.00 -0.20 -0.18 0.09 16 17 0.00 0.00 0.00 -0.15 -0.03 0.00 0.43 0.01 0.01 17 17 -0.03 0.00 -0.01 -0.10 -0.01 0.00 -0.23 -0.18 -0.08 13 14 15 A A A Frequencies -- 116.9931 123.8932 146.4931 Red. masses -- 31.6726 34.4981 31.2983 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 5 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.13 6 6 -0.06 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.24 7 8 -0.26 0.00 0.00 0.00 0.04 0.00 0.00 0.00 0.24 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.07 9 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.14 10 15 0.00 0.01 0.22 0.22 0.00 0.00 0.00 0.00 -0.06 11 15 0.00 -0.01 -0.22 -0.22 0.00 0.00 0.00 0.00 -0.06 12 17 0.02 0.00 0.23 0.42 -0.09 0.00 0.00 0.00 -0.34 13 17 0.38 0.07 0.07 0.36 0.03 -0.04 -0.29 -0.17 -0.01 14 17 -0.40 -0.06 0.06 0.36 0.03 0.04 0.29 0.17 -0.01 15 17 -0.40 0.06 -0.06 -0.36 0.03 0.04 -0.29 0.17 -0.01 16 17 0.02 0.00 -0.23 -0.42 -0.09 0.00 0.00 0.00 -0.34 17 17 0.38 -0.07 -0.07 -0.36 0.03 -0.04 0.29 -0.17 -0.01 16 17 18 A A A Frequencies -- 148.1254 192.5934 193.1450 Red. masses -- 31.2922 33.5825 37.9321 Frc consts -- 0.4045 0.7339 0.8337 IR Inten -- 0.4270 0.0005 0.5979 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.19 0.00 -0.01 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 0.24 0.00 0.00 0.00 0.00 0.15 0.00 0.00 5 8 0.00 0.24 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 6 6 0.00 0.08 -0.01 -0.05 0.00 0.00 0.17 0.00 0.00 7 8 0.00 -0.12 -0.01 0.13 0.00 0.00 -0.13 0.00 0.00 8 6 0.00 0.25 0.00 -0.01 0.00 0.00 0.20 0.00 0.00 9 8 0.00 0.25 0.00 0.01 0.00 0.00 -0.24 0.00 0.00 10 15 0.01 -0.07 0.00 0.00 -0.01 -0.29 0.05 0.18 -0.01 11 15 -0.01 -0.07 0.00 0.00 0.01 0.29 0.05 -0.18 0.01 12 17 -0.29 0.10 0.00 0.00 -0.01 0.38 -0.11 0.34 0.01 13 17 0.18 -0.23 -0.19 -0.04 0.32 -0.15 -0.21 -0.17 -0.11 14 17 0.18 -0.23 0.19 0.06 -0.31 -0.16 -0.21 -0.19 0.10 15 17 -0.18 -0.23 0.19 0.06 0.31 0.16 -0.21 0.19 -0.10 16 17 0.29 0.10 0.00 0.00 0.01 -0.38 -0.11 -0.34 -0.01 17 17 -0.18 -0.23 -0.19 -0.04 -0.32 0.15 -0.21 0.17 0.11 19 20 21 A A A Frequencies -- 195.6457 217.3668 218.0422 Red. masses -- 36.2768 30.5925 30.7727 Frc consts -- 0.8181 0.8516 0.8620 IR Inten -- 0.4008 0.1506 0.1758 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 0.17 0.00 0.00 0.00 0.00 0.09 0.00 -0.22 0.00 5 8 -0.18 0.00 0.00 0.00 0.00 -0.08 0.00 -0.22 0.00 6 6 0.13 0.00 0.00 0.00 -0.01 0.22 0.00 -0.08 0.00 7 8 -0.09 0.00 0.00 0.00 0.01 0.22 0.00 0.08 0.00 8 6 0.09 0.00 0.00 0.00 0.00 0.08 0.00 -0.21 0.00 9 8 0.01 0.00 0.00 0.00 0.00 -0.07 0.00 -0.21 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 -0.20 -0.18 0.00 0.00 0.00 0.26 0.19 0.32 0.00 13 17 -0.10 0.13 0.33 -0.14 0.26 -0.17 -0.09 -0.12 -0.26 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 -0.20 0.18 0.00 0.00 0.00 0.26 -0.19 0.32 0.00 17 17 -0.10 -0.13 -0.33 0.14 0.26 -0.17 0.09 -0.12 -0.26 22 23 24 A A A Frequencies -- 272.8537 275.9063 347.4222 Red. masses -- 35.3534 34.1921 12.7385 Frc consts -- 1.5507 1.5336 0.9059 IR Inten -- 49.9124 0.0398 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 0.00 0.00 0.00 0.45 5 8 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.22 6 6 0.11 0.00 0.00 0.00 0.00 0.01 0.00 0.45 0.01 7 8 -0.06 0.00 0.00 0.00 0.00 0.01 0.00 -0.21 -0.01 8 6 0.12 0.00 0.00 0.00 0.02 0.00 0.00 0.00 -0.45 9 8 -0.05 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.21 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 -0.03 -0.34 0.00 0.03 0.37 0.00 0.00 0.00 0.00 13 17 0.00 0.16 -0.29 0.00 -0.18 0.32 0.00 0.00 0.00 14 17 0.00 0.17 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 -0.03 0.34 0.00 -0.03 0.37 0.00 0.00 0.00 0.00 17 17 0.00 -0.16 0.29 0.00 -0.18 0.32 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 398.0751 400.9045 403.9121 Red. masses -- 16.8518 20.0570 14.4847 Frc consts -- 1.5734 1.8993 1.3923 IR Inten -- 0.6595 4.3914 0.0910 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 0.01 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 0.53 0.00 0.00 -0.01 0.22 0.65 0.00 0.00 5 8 0.00 0.55 0.00 0.00 -0.01 -0.08 -0.24 0.00 0.00 6 6 0.00 -0.16 0.25 0.00 0.02 -0.42 -0.02 0.00 0.00 7 8 0.00 0.05 0.27 0.00 0.00 -0.43 0.01 0.00 0.00 8 6 0.00 0.03 0.00 0.00 0.00 0.25 -0.61 0.00 0.00 9 8 0.00 0.02 0.00 0.00 0.00 -0.09 0.23 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 0.05 0.07 0.00 0.00 0.00 0.00 0.06 0.11 0.00 13 17 -0.02 0.02 -0.03 -0.05 0.04 -0.08 -0.03 0.03 -0.05 14 17 -0.02 0.02 0.03 0.05 -0.05 -0.08 -0.03 0.04 0.05 15 17 0.02 0.02 0.03 -0.05 -0.05 -0.08 -0.03 -0.04 -0.05 16 17 -0.05 0.07 0.00 0.00 0.00 0.00 0.06 -0.11 0.00 17 17 0.02 0.02 -0.03 0.05 0.04 -0.07 -0.03 -0.03 0.05 28 29 30 A A A Frequencies -- 404.1028 406.8347 411.1844 Red. masses -- 14.7547 16.2968 14.4381 Frc consts -- 1.4196 1.5892 1.4382 IR Inten -- 0.0001 5.4927 0.0353 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 -0.02 0.00 0.00 0.00 0.02 0.00 0.00 0.34 0.00 5 8 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.37 0.00 6 6 -0.62 0.00 0.00 0.00 -0.15 -0.30 0.00 0.01 -0.32 7 8 0.23 0.00 0.00 0.00 0.06 -0.31 0.00 0.01 -0.34 8 6 0.02 0.00 0.00 0.00 0.51 0.00 0.00 -0.37 0.00 9 8 -0.01 0.00 0.00 0.00 0.53 0.00 0.00 -0.40 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 0.00 0.00 0.00 0.04 0.05 0.00 0.02 0.02 0.00 13 17 0.05 -0.05 0.09 -0.02 0.02 -0.02 0.02 -0.01 0.02 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 0.00 0.00 0.00 -0.04 0.05 0.00 -0.02 0.02 0.00 17 17 0.05 0.05 -0.09 0.02 0.02 -0.02 -0.02 -0.01 0.02 31 32 33 A A A Frequencies -- 434.5474 453.7510 455.4580 Red. masses -- 32.3509 27.6816 27.5930 Frc consts -- 3.5992 3.3580 3.3724 IR Inten -- 800.7001 200.4208 201.3153 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 -0.03 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 -0.07 0.00 0.00 0.00 0.00 -0.26 0.00 0.16 0.00 5 8 0.02 0.00 0.00 0.00 0.00 0.09 0.00 0.18 0.00 6 6 -0.02 0.00 0.00 0.00 -0.02 0.14 0.00 -0.28 0.03 7 8 0.01 0.00 0.00 0.00 0.00 0.16 0.00 0.10 0.04 8 6 0.01 0.00 0.00 0.00 0.00 -0.29 0.00 0.11 0.00 9 8 -0.01 0.00 0.00 0.00 0.00 0.10 0.00 0.13 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 -0.16 0.00 0.00 0.00 -0.03 -0.12 -0.21 0.00 13 17 -0.14 0.10 -0.17 -0.09 0.09 -0.18 0.06 -0.09 0.10 14 17 -0.14 0.11 0.17 0.09 -0.09 -0.18 0.06 -0.09 -0.09 15 17 -0.14 -0.11 -0.17 -0.09 -0.09 -0.18 -0.06 -0.09 -0.09 16 17 -0.14 0.16 0.00 0.00 0.00 -0.03 0.12 -0.21 0.00 17 17 -0.14 -0.10 0.17 0.09 0.09 -0.18 -0.06 -0.09 0.10 34 35 36 A A A Frequencies -- 461.1512 462.0139 484.8443 Red. masses -- 23.2346 23.9752 12.3189 Frc consts -- 2.9112 3.0152 1.7062 IR Inten -- 0.0066 10.4475 0.1498 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 0.01 0.00 0.00 0.46 0.00 0.00 0.00 0.00 0.49 5 8 0.00 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 -0.14 6 6 -0.45 0.00 0.00 -0.02 0.00 0.00 0.00 -0.48 -0.02 7 8 0.14 0.00 0.00 0.01 0.00 0.00 0.00 0.14 0.00 8 6 -0.01 0.00 0.00 -0.40 0.00 0.00 0.00 0.00 -0.47 9 8 0.00 0.00 0.00 0.12 0.00 0.00 0.00 0.00 0.14 10 15 0.00 0.01 0.45 0.06 0.46 -0.01 0.00 0.00 0.00 11 15 0.00 -0.01 -0.45 0.06 -0.46 0.01 0.00 0.00 0.00 12 17 0.00 0.00 -0.02 -0.12 -0.21 0.00 0.00 0.00 0.00 13 17 -0.08 0.08 -0.15 0.04 -0.07 0.07 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 0.00 0.00 0.02 -0.12 0.21 0.00 0.00 0.00 0.00 17 17 -0.08 -0.08 0.15 0.04 0.07 -0.07 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 488.8714 527.5129 577.9590 Red. masses -- 30.6049 12.3774 14.7005 Frc consts -- 4.3095 2.0293 2.8932 IR Inten -- 0.2659 0.0022 110.7459 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 0.07 3 8 0.00 0.00 0.11 0.15 0.00 0.00 0.00 0.00 0.07 4 6 0.00 0.09 0.00 0.45 0.00 0.00 0.00 0.00 0.66 5 8 0.00 0.12 0.00 -0.14 0.00 0.00 0.00 0.00 -0.20 6 6 0.00 0.01 -0.08 -0.48 0.00 0.00 0.00 -0.01 0.06 7 8 0.00 0.00 -0.11 0.15 0.00 0.00 0.00 0.00 0.07 8 6 0.00 -0.07 0.00 0.50 0.00 0.00 0.00 0.00 0.66 9 8 0.00 -0.10 0.00 -0.16 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 -0.14 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 13 17 -0.12 0.07 -0.12 0.00 0.00 0.00 0.00 0.01 -0.02 14 17 -0.12 0.07 0.12 0.00 0.00 0.00 0.00 -0.01 -0.01 15 17 0.12 0.07 0.12 0.00 0.00 0.00 0.00 -0.01 -0.01 16 17 0.14 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 17 17 0.12 0.07 -0.12 0.00 0.00 0.00 0.00 0.01 -0.02 40 41 42 A A A Frequencies -- 578.3347 610.1711 1939.1658 Red. masses -- 14.7193 14.1558 13.4083 Frc consts -- 2.9007 3.1052 29.7066 IR Inten -- 112.8659 128.4067 1605.6324 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 0.02 3 8 0.00 -0.20 0.00 -0.14 0.00 0.00 0.00 0.00 -0.02 4 6 0.00 0.06 0.01 0.47 0.00 0.00 0.00 0.51 0.00 5 8 0.00 0.07 0.00 -0.13 0.00 0.00 0.00 -0.38 0.00 6 6 0.00 0.66 0.03 0.48 0.00 0.00 0.00 0.00 -0.03 7 8 0.00 -0.20 0.00 -0.14 0.00 0.00 0.00 0.00 0.02 8 6 0.00 0.07 0.01 0.48 0.00 0.00 0.00 0.62 0.00 9 8 0.00 0.07 0.00 -0.14 0.00 0.00 0.00 -0.46 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 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 17 0.00 -0.01 0.01 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 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 17 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1939.8733 1966.8228 2025.4796 Red. masses -- 13.4101 13.3281 13.2928 Frc consts -- 29.7324 30.3774 32.1308 IR Inten -- 1606.0381 5.8998 5.4025 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 0.00 0.00 0.00 0.46 0.00 0.00 0.43 0.00 5 8 0.00 0.00 0.00 0.00 -0.33 0.00 0.00 -0.30 0.00 6 6 0.00 -0.02 0.57 0.00 -0.01 0.41 0.00 0.01 -0.41 7 8 0.00 0.01 -0.42 0.00 0.01 -0.29 0.00 -0.01 0.28 8 6 0.00 0.00 0.00 0.00 -0.35 0.00 0.00 -0.39 0.00 9 8 0.00 0.00 0.00 0.00 0.25 0.00 0.00 0.27 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 -- 5746.48859******************** X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 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 0.00674 0.00673 Rotational constants (GHZ): 0.31406 0.14034 0.14022 Zero-point vibrational energy 114141.8 (Joules/Mol) 27.28055 (Kcal/Mol) Warning -- explicit consideration of 41 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 6.57 10.10 58.24 63.46 106.93 (Kelvin) 115.32 117.28 121.21 121.74 126.83 140.30 168.19 168.33 178.25 210.77 213.12 277.10 277.89 281.49 312.74 313.71 392.58 396.97 499.86 572.74 576.81 581.14 581.41 585.34 591.60 625.22 652.85 655.30 663.49 664.73 697.58 703.38 758.97 831.55 832.09 877.90 2790.02 2791.04 2829.82 2914.21 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= -0.016343 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= -623.710499 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 42.030 73.924 177.354 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 97.742 Vibration 1 0.593 1.987 9.569 Vibration 2 0.593 1.987 8.713 Vibration 3 0.594 1.981 5.235 Vibration 4 0.595 1.980 5.066 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 3.790 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 3.149 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 0.329081D+08 7.517302 17.309228 Total V=0 0.326635D+28 27.514063 63.353471 Vib (Bot) 0.717429D-08 -8.144221 -18.752762 Vib (Bot) 1 0.453980D+02 1.657037 3.815469 Vib (Bot) 2 0.295088D+02 1.469951 3.384687 Vib (Bot) 3 0.511110D+01 0.708515 1.631416 Vib (Bot) 4 0.468969D+01 0.671144 1.545366 Vib (Bot) 5 0.277346D+01 0.443022 1.020096 Vib (Bot) 6 0.256933D+01 0.409820 0.943646 Vib (Bot) 7 0.252598D+01 0.402429 0.926628 Vib (Bot) 8 0.244300D+01 0.387923 0.893227 Vib (Bot) 9 0.243217D+01 0.385993 0.888782 Vib (Bot) 10 0.233311D+01 0.367935 0.847202 Vib (Bot) 11 0.210561D+01 0.323377 0.744603 Vib (Bot) 12 0.174938D+01 0.242884 0.559261 Vib (Bot) 13 0.174795D+01 0.242529 0.558443 Vib (Bot) 14 0.164796D+01 0.216945 0.499535 Vib (Bot) 15 0.138554D+01 0.141619 0.326089 Vib (Bot) 16 0.136964D+01 0.136606 0.314546 Vib (Bot) 17 0.103820D+01 0.016281 0.037488 Vib (Bot) 18 0.103502D+01 0.014951 0.034425 Vib (Bot) 19 0.102085D+01 0.008960 0.020631 Vib (Bot) 20 0.910999D+00 -0.040482 -0.093214 Vib (Bot) 21 0.907923D+00 -0.041951 -0.096596 Vib (Bot) 22 0.707263D+00 -0.150419 -0.346353 Vib (Bot) 23 0.698333D+00 -0.155937 -0.359059 Vib (Bot) 24 0.531939D+00 -0.274138 -0.631226 Vib (Bot) 25 0.448376D+00 -0.348358 -0.802124 Vib (Bot) 26 0.444291D+00 -0.352332 -0.811275 Vib (Bot) 27 0.440008D+00 -0.356539 -0.820963 Vib (Bot) 28 0.439738D+00 -0.356806 -0.821575 Vib (Bot) 29 0.435902D+00 -0.360611 -0.830337 Vib (Bot) 30 0.429893D+00 -0.366640 -0.844219 Vib (Bot) 31 0.399540D+00 -0.398440 -0.917442 Vib (Bot) 32 0.376780D+00 -0.423912 -0.976094 Vib (Bot) 33 0.374843D+00 -0.426150 -0.981247 Vib (Bot) 34 0.368482D+00 -0.433583 -0.998363 Vib (Bot) 35 0.367531D+00 -0.434706 -1.000947 Vib (Bot) 36 0.343513D+00 -0.464057 -1.068530 Vib (Bot) 37 0.339495D+00 -0.469167 -1.080297 Vib (Bot) 38 0.303877D+00 -0.517302 -1.191131 Vib (Bot) 39 0.264194D+00 -0.578076 -1.331070 Vib (Bot) 40 0.263924D+00 -0.578522 -1.332095 Vib (Bot) 41 0.242154D+00 -0.615907 -1.418179 Vib (V=0) 0.712097D+12 11.852539 27.291480 Vib (V=0) 1 0.459008D+02 1.661820 3.826482 Vib (V=0) 2 0.300130D+02 1.477309 3.401631 Vib (V=0) 3 0.563550D+01 0.750933 1.729086 Vib (V=0) 4 0.521626D+01 0.717360 1.651782 Vib (V=0) 5 0.331817D+01 0.520899 1.199414 Vib (V=0) 6 0.311753D+01 0.493811 1.137041 Vib (V=0) 7 0.307499D+01 0.487843 1.123301 Vib (V=0) 8 0.299364D+01 0.476200 1.096491 Vib (V=0) 9 0.298303D+01 0.474658 1.092939 Vib (V=0) 10 0.288608D+01 0.460309 1.059901 Vib (V=0) 11 0.266416D+01 0.425560 0.979888 Vib (V=0) 12 0.231943D+01 0.365382 0.841322 Vib (V=0) 13 0.231806D+01 0.365124 0.840729 Vib (V=0) 14 0.222214D+01 0.346771 0.798469 Vib (V=0) 15 0.197300D+01 0.295126 0.679553 Vib (V=0) 16 0.195805D+01 0.291823 0.671948 Vib (V=0) 17 0.165233D+01 0.218096 0.502185 Vib (V=0) 18 0.164947D+01 0.217344 0.500452 Vib (V=0) 19 0.163672D+01 0.213974 0.492692 Vib (V=0) 20 0.153919D+01 0.187293 0.431257 Vib (V=0) 21 0.153650D+01 0.186531 0.429504 Vib (V=0) 22 0.136615D+01 0.135499 0.311999 Vib (V=0) 23 0.135888D+01 0.133180 0.306659 Vib (V=0) 24 0.123004D+01 0.089919 0.207047 Vib (V=0) 25 0.117160D+01 0.068778 0.158367 Vib (V=0) 26 0.116888D+01 0.067768 0.156042 Vib (V=0) 27 0.116604D+01 0.066713 0.153612 Vib (V=0) 28 0.116586D+01 0.066646 0.153459 Vib (V=0) 29 0.116333D+01 0.065704 0.151289 Vib (V=0) 30 0.115940D+01 0.064233 0.147902 Vib (V=0) 31 0.114002D+01 0.056914 0.131050 Vib (V=0) 32 0.112607D+01 0.051565 0.118733 Vib (V=0) 33 0.112491D+01 0.051116 0.117700 Vib (V=0) 34 0.112111D+01 0.049649 0.114320 Vib (V=0) 35 0.112055D+01 0.049430 0.113817 Vib (V=0) 36 0.110663D+01 0.044003 0.101320 Vib (V=0) 37 0.110436D+01 0.043112 0.099270 Vib (V=0) 38 0.108510D+01 0.035470 0.081672 Vib (V=0) 39 0.106551D+01 0.027556 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 0.110402D+08 7.042977 16.217053 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 0.000002476 -0.000015134 0.000001077 2 6 -0.000002470 0.000025439 0.000003705 3 8 0.000000134 -0.000012460 -0.000004757 4 6 0.000003205 -0.000005175 -0.000000300 5 8 -0.000004297 0.000002798 -0.000000122 6 6 -0.000003030 0.000015486 -0.000004239 7 8 0.000000375 -0.000006506 0.000004961 8 6 -0.000005611 -0.000006652 -0.000000138 9 8 0.000006400 0.000003466 -0.000000052 10 15 0.000003417 0.000000168 -0.000001391 11 15 0.000003627 -0.000001362 0.000000279 12 17 -0.000001476 -0.000000437 0.000000411 13 17 -0.000000457 0.000001027 0.000002083 14 17 -0.000000084 0.000000361 -0.000001621 15 17 -0.000000270 -0.000000335 -0.000001563 16 17 -0.000001123 0.000000227 0.000000170 17 17 -0.000000814 -0.000000912 0.000001498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025439 RMS 0.000005696 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 Mo 2 C 1 -0.000001( 1) 3 O 2 -0.000005( 2) 1 0.000000( 17) 4 C 1 -0.000001( 3) 2 0.000002( 18) 3 0.000003( 32) 0 5 O 4 -0.000004( 4) 1 0.000002( 19) 2 0.000000( 33) 0 6 C 1 -0.000001( 5) 2 0.000005( 20) 3 -0.000004( 34) 0 7 O 6 -0.000005( 6) 1 -0.000001( 21) 2 -0.000003( 35) 0 8 C 1 -0.000001( 7) 6 -0.000005( 22) 7 0.000003( 36) 0 9 O 8 -0.000006( 8) 1 0.000004( 23) 6 -0.000006( 37) 0 10 P 1 -0.000001( 9) 8 -0.000002( 24) 9 -0.000007( 38) 0 11 P 1 -0.000002( 10) 8 -0.000001( 25) 9 0.000013( 39) 0 12 Cl 10 -0.000001( 11) 1 0.000005( 26) 8 0.000002( 40) 0 13 Cl 10 0.000001( 12) 1 -0.000008( 27) 8 -0.000003( 41) 0 14 Cl 10 0.000001( 13) 1 -0.000003( 28) 8 0.000002( 42) 0 15 Cl 11 0.000001( 14) 1 -0.000003( 29) 8 -0.000001( 43) 0 16 Cl 11 -0.000001( 15) 1 0.000003( 30) 8 -0.000002( 44) 0 17 Cl 11 0.000001( 16) 1 -0.000007( 31) 8 0.000001( 45) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000013008 RMS 0.000003904 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 --- -0.00140 0.00000 0.00000 0.00002 0.00011 Eigenvalues --- 0.00034 0.00099 0.04965 0.06125 0.06792 Eigenvalues --- 0.07877 0.08245 0.08993 0.09145 0.09218 Eigenvalues --- 0.09388 0.10055 0.10972 0.11024 0.11789 Eigenvalues --- 0.12492 0.13002 0.13122 0.13570 0.14456 Eigenvalues --- 0.14591 0.16288 0.17371 0.19005 0.23514 Eigenvalues --- 0.33002 0.37643 0.41355 0.41999 0.43581 Eigenvalues --- 0.44743 0.58299 0.60961 0.69680 0.99280 Eigenvalues --- 0.99800 0.99898 1.02930 1.13751 1.63273 Eigenvalue 1 is -1.40D-03 should be greater than 0.000000 Eigenvector: D1 D3 D4 D5 D6 1 0.86578 0.31795 0.27329 -0.27308 0.00466 D14 D7 A7 D13 A8 1 -0.00256 -0.00253 0.00240 -0.00238 -0.00228 Quadratic step=1.999D+00 exceeds max=3.000D-01 adjusted using Lamda=-3.998D-09. Angle between NR and scaled steps= 43.88 degrees. Angle between quadratic step and forces= 89.73 degrees. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 3.88724 0.00000 0.00000 -0.00001 -0.00001 3.88722 B2 2.21937 0.00000 0.00000 0.00001 0.00001 2.21938 B3 3.88801 0.00000 0.00000 -0.00001 -0.00001 3.88800 B4 2.21811 0.00000 0.00000 0.00000 0.00000 2.21811 B5 3.88722 0.00000 0.00000 0.00001 0.00001 3.88723 B6 2.21940 0.00000 0.00000 -0.00002 -0.00002 2.21938 B7 3.88511 0.00000 0.00000 0.00000 0.00000 3.88511 B8 2.22096 -0.00001 0.00000 -0.00001 -0.00001 2.22095 B9 4.57730 0.00000 0.00000 -0.00001 -0.00001 4.57729 B10 4.57730 0.00000 0.00000 -0.00002 -0.00002 4.57728 B11 4.00154 0.00000 0.00000 -0.00001 -0.00001 4.00153 B12 4.00366 0.00000 0.00000 0.00005 0.00005 4.00371 B13 4.00371 0.00000 0.00000 -0.00003 -0.00003 4.00368 B14 4.00371 0.00000 0.00000 -0.00002 -0.00002 4.00369 B15 4.00154 0.00000 0.00000 -0.00001 -0.00001 4.00153 B16 4.00366 0.00000 0.00000 0.00004 0.00004 4.00370 A1 3.12423 0.00000 0.00000 0.00004 0.00004 3.12428 A2 1.55677 0.00000 0.00000 0.00024 0.00024 1.55701 A3 3.14142 0.00000 0.00000 0.00026 0.00026 3.14168 A4 3.11381 0.00000 0.00000 0.00006 0.00006 3.11387 A5 3.12427 0.00000 0.00000 -0.00001 -0.00001 3.12426 A6 1.58481 0.00000 0.00000 -0.00026 -0.00026 1.58454 A7 3.14144 0.00000 0.00000 0.00032 0.00032 3.14175 A8 1.54229 0.00000 0.00000 -0.00007 -0.00007 1.54222 A9 1.54228 0.00000 0.00000 0.00006 0.00006 1.54234 A10 2.08764 0.00000 0.00000 0.00005 0.00005 2.08769 A11 2.03909 -0.00001 0.00000 -0.00052 -0.00052 2.03857 A12 2.03847 0.00000 0.00000 0.00046 0.00046 2.03893 A13 2.03845 0.00000 0.00000 0.00041 0.00041 2.03887 A14 2.08764 0.00000 0.00000 0.00004 0.00004 2.08768 A15 2.03911 -0.00001 0.00000 -0.00046 -0.00046 2.03865 D1 0.01373 0.00000 0.00000 -0.00001 -0.00001 0.01373 D2 0.30647 0.00000 0.00000 0.28653 0.28653 0.59300 D3 0.01489 0.00000 0.00000 -0.00195 -0.00195 0.01295 D4 -0.00674 0.00000 0.00000 0.00859 0.00859 0.00185 D5 3.13601 0.00000 0.00000 0.00673 0.00673 3.14273 D6 2.67349 -0.00001 0.00000 -0.05070 -0.05070 2.62279 D7 1.10295 -0.00001 0.00000 -0.05114 -0.05114 1.05182 D8 -2.03914 0.00001 0.00000 -0.05037 -0.05037 -2.08951 D9 3.13869 0.00000 0.00000 0.00435 0.00435 3.14304 D10 -1.03263 0.00000 0.00000 0.00381 0.00381 -1.02882 D11 1.02752 0.00000 0.00000 0.00378 0.00378 1.03130 D12 -1.02734 0.00000 0.00000 -0.00354 -0.00354 -1.03088 D13 -3.13849 0.00000 0.00000 -0.00404 -0.00404 -3.14253 D14 1.03281 0.00000 0.00000 -0.00357 -0.00357 1.02924 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.286532 0.001800 NO RMS Displacement 0.044731 0.001200 NO Predicted change in Energy=-1.848963D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-14-33-1\Freq\RB3LYP\Gen\C4Cl6Mo1O4P2\SCAN-USER-1\07-Dec-2 010\1\\# freq b3lyp/lanl2dz geom=connectivity int=ultrafine scf=conver =9 extrabasis\\transMo freq\\0,1\Mo\C,1,B1\O,2,B2,1,A1\C,1,B3,2,A2,3,D 1,0\O,4,B4,1,A3,2,D2,0\C,1,B5,2,A4,3,D3,0\O,6,B6,1,A5,2,D4,0\C,1,B7,6, A6,7,D5,0\O,8,B8,1,A7,6,D6,0\P,1,B9,8,A8,9,D7,0\P,1,B10,8,A9,9,D8,0\Cl ,10,B11,1,A10,8,D9,0\Cl,10,B12,1,A11,8,D10,0\Cl,10,B13,1,A12,8,D11,0\C l,11,B14,1,A13,8,D12,0\Cl,11,B15,1,A14,8,D13,0\Cl,11,B16,1,A15,8,D14,0 \\B1=2.05703808\B2=1.17444183\B3=2.05744543\B4=1.17377338\B5=2.0570275 4\B6=1.17445429\B7=2.05591316\B8=1.17527904\B9=2.42220232\B10=2.422204 43\B11=2.11752633\B12=2.1186449\B13=2.11866965\B14=2.11866999\B15=2.11 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WEIGHS 1/3 POUND PER FOOT. ON ONE END HANGS A MONKEY HOLDING A BANANA, AND ON THE OTHER END A WEIGHT EQUAL TO THE WEIGHT OF THE MONKEY. THE BANANA WEIGHS TWO OUNCES PER INCH. THE ROPE IS AS LONG AS THE AGE OF THE MONKEY, AND THE WEIGHT OF THE MONKEY (IN OUNCES) IS AS MUCH AS THE AGE OF THE MONKEY'S MOTHER. THE COMBINED AGES OF MONKEY AND MOTHER ARE THIRTY YEARS. HALF THE WEIGHT OF THE MONKEY, PLUS THE WEIGHT OF THE BANANA, IS ONE FOURTH AS MUCH AS THE WEIGHT OF THE WEIGHT AND THE ROPE. THE MONKEY'S MOTHER IS HALF AS OLD AS THE MONKEY WILL BE WHEN IT IS 3 TIMES AS OLD AS ITS MOTHER WAS WHEN SHE WAS HALF AS OLD AS THE MONKEY WILL BE WHEN IT IS AS OLD AS ITS MOTHER WILL BE WHEN SHE IS 4 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS TWICE AS OLD AS ITS MOTHER WAS WHEN SHE WAS ONE THIRD AS OLD AS THE MONKEY WAS WHEN IT WAS AS OLD AS ITS MOTHER WAS WHEN SHE WAS 3 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS AS OLD AS ITS MOTHER WAS WHEN SHE WAS 3 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS ONE FOURTH WAS OLD AS IT IS NOW. HOW LONG IS THE BANANA? Job cpu time: 0 days 0 hours 37 minutes 8.7 seconds. File lengths (MBytes): RWF= 84 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 7 15:25:35 2010.