Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/40697/Gau-13950.inp -scrdir=/home/scan-user-1/run/40697/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 13951. 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 10-Mar-2011 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5287400.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; ----------- Mo Cis Freq ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Mo P 1 B1 P 1 B2 2 A1 C 1 B3 2 A2 3 D1 0 O 4 B4 1 A3 2 D2 0 C 1 B5 4 A4 5 D3 0 O 6 B6 1 A5 4 D4 0 C 1 B7 6 A6 7 D5 0 O 8 B8 1 A7 6 D6 0 C 1 B9 6 A8 7 D7 0 O 10 B10 1 A9 6 D8 0 Cl 2 B11 1 A10 6 D9 0 Cl 2 B12 1 A11 6 D10 0 Cl 2 B13 1 A12 6 D11 0 Cl 3 B14 1 A13 6 D12 0 Cl 3 B15 1 A14 6 D13 0 Cl 3 B16 1 A15 6 D14 0 Variables: B1 2.47614 B2 2.47614 B3 2.02072 B4 1.17636 B5 2.02072 B6 1.17636 B7 2.05471 B8 1.17479 B9 2.05471 B10 1.17479 B11 2.11447 B12 2.11803 B13 2.11861 B14 2.11861 B15 2.11803 B16 2.11447 A1 94.28977 A2 175.81513 A3 177.89228 A4 87.03941 A5 177.89022 A6 89.12228 A7 178.37715 A8 89.92647 A9 178.37717 A10 119.47403 A11 115.88022 A12 117.61213 A13 117.61393 A14 115.8789 A15 119.47361 D1 -151.02472 D2 -14.82371 D3 16.22135 D4 16.20884 D5 -73.7633 D6 39.79623 D7 105.33373 D8 -47.24302 D9 96.02584 D10 -23.98188 D11 -141.57172 D12 -110.58708 D13 7.00281 D14 127.00921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 2.4761 calculate D2E/DX2 analytically ! ! B2 2.4761 calculate D2E/DX2 analytically ! ! B3 2.0207 calculate D2E/DX2 analytically ! ! B4 1.1764 calculate D2E/DX2 analytically ! ! B5 2.0207 calculate D2E/DX2 analytically ! ! B6 1.1764 calculate D2E/DX2 analytically ! ! B7 2.0547 calculate D2E/DX2 analytically ! ! B8 1.1748 calculate D2E/DX2 analytically ! ! B9 2.0547 calculate D2E/DX2 analytically ! ! B10 1.1748 calculate D2E/DX2 analytically ! ! B11 2.1145 calculate D2E/DX2 analytically ! ! B12 2.118 calculate D2E/DX2 analytically ! ! B13 2.1186 calculate D2E/DX2 analytically ! ! B14 2.1186 calculate D2E/DX2 analytically ! ! B15 2.118 calculate D2E/DX2 analytically ! ! B16 2.1145 calculate D2E/DX2 analytically ! ! A1 94.2898 calculate D2E/DX2 analytically ! ! A2 175.8151 calculate D2E/DX2 analytically ! ! A3 177.8923 calculate D2E/DX2 analytically ! ! A4 87.0394 calculate D2E/DX2 analytically ! ! A5 177.8902 calculate D2E/DX2 analytically ! ! A6 89.1223 calculate D2E/DX2 analytically ! ! A7 178.3772 calculate D2E/DX2 analytically ! ! A8 89.9265 calculate D2E/DX2 analytically ! ! A9 178.3772 calculate D2E/DX2 analytically ! ! A10 119.474 calculate D2E/DX2 analytically ! ! A11 115.8802 calculate D2E/DX2 analytically ! ! A12 117.6121 calculate D2E/DX2 analytically ! ! A13 117.6139 calculate D2E/DX2 analytically ! ! A14 115.8789 calculate D2E/DX2 analytically ! ! A15 119.4736 calculate D2E/DX2 analytically ! ! D1 -151.0247 calculate D2E/DX2 analytically ! ! D2 -14.8237 calculate D2E/DX2 analytically ! ! D3 16.2213 calculate D2E/DX2 analytically ! ! D4 16.2088 calculate D2E/DX2 analytically ! ! D5 -73.7633 calculate D2E/DX2 analytically ! ! D6 39.7962 calculate D2E/DX2 analytically ! ! D7 105.3337 calculate D2E/DX2 analytically ! ! D8 -47.243 calculate D2E/DX2 analytically ! ! D9 96.0258 calculate D2E/DX2 analytically ! ! D10 -23.9819 calculate D2E/DX2 analytically ! ! D11 -141.5717 calculate D2E/DX2 analytically ! ! D12 -110.5871 calculate D2E/DX2 analytically ! ! D13 7.0028 calculate D2E/DX2 analytically ! ! D14 127.0092 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 15 0 0.000000 0.000000 2.476140 3 15 0 2.469203 0.000000 -0.185217 4 6 0 -0.129004 0.071435 -2.015332 5 8 0 -0.245907 0.123517 -3.184710 6 6 0 -2.019336 -0.071428 0.022081 7 8 0 -3.194182 -0.123506 -0.007082 8 6 0 0.040263 -2.052838 -0.077972 9 8 0 0.037458 -3.225797 -0.143519 10 6 0 -0.074748 2.052838 0.045990 11 8 0 -0.140325 3.225796 0.048099 12 17 0 0.257835 -1.822669 3.516521 13 17 0 -1.767394 0.712498 3.400640 14 17 0 1.428494 1.218071 3.458080 15 17 0 3.555315 -1.217820 1.165992 16 17 0 3.258874 -0.712789 -2.016717 17 17 0 3.525918 1.822723 -0.006256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 P 2.476140 0.000000 3 P 2.476140 3.630397 0.000000 4 C 2.020720 4.493892 3.178853 0.000000 5 O 3.196577 5.667534 4.047720 1.176360 0.000000 6 C 2.020720 3.178872 4.493891 2.782952 3.669682 7 O 3.196576 4.047770 5.667531 3.669658 4.341735 8 C 2.054713 3.277080 3.182042 2.880027 3.803976 9 O 3.229205 4.155693 4.039912 3.795146 4.532884 10 C 2.054713 3.182037 3.277085 2.859711 3.766828 11 O 3.229205 4.039905 4.155699 3.769333 4.481778 12 Cl 3.969197 2.114473 4.681360 5.859921 6.996277 13 Cl 3.898164 2.118026 5.595960 5.694562 6.784442 14 Cl 3.934794 2.118608 3.979997 5.805068 6.937458 15 Cl 3.934830 3.979929 2.118606 5.035594 5.931027 16 Cl 3.898138 5.595899 2.118028 3.477460 3.787757 17 Cl 3.969188 4.681528 2.114472 4.523478 5.216947 6 7 8 9 10 6 C 0.000000 7 O 1.176361 0.000000 8 C 2.859712 3.766827 0.000000 9 O 3.769333 4.481777 1.174792 0.000000 10 C 2.880017 3.803965 4.109157 5.283227 0.000000 11 O 3.795134 4.532869 5.283227 6.456886 1.174792 12 Cl 4.523656 5.217217 3.608421 3.925969 5.212941 13 Cl 3.477452 3.787768 4.797442 5.597207 3.989391 14 Cl 5.035517 5.930961 5.012953 5.886804 3.820855 15 Cl 5.805126 6.937531 3.821033 4.257007 5.012880 16 Cl 5.694519 6.784381 3.989225 4.494619 4.797550 17 Cl 5.859902 6.996252 5.212956 6.138057 3.608390 11 12 13 14 15 11 O 0.000000 12 Cl 6.138035 0.000000 13 Cl 4.494836 3.246853 0.000000 14 Cl 4.256773 3.258828 3.236141 0.000000 15 Cl 5.886694 4.094411 6.086954 3.963660 0.000000 16 Cl 5.597363 6.391775 7.526126 6.087028 3.236135 17 Cl 3.925927 6.031518 6.392080 4.094681 3.258824 16 17 16 Cl 0.000000 17 Cl 3.246858 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 -0.000001 1.008261 -0.000004 2 15 0 -1.814972 -0.675870 -0.029166 3 15 0 1.814956 -0.675885 0.029166 4 6 0 1.388328 2.473547 0.093748 5 8 0 2.165126 3.354591 0.158317 6 6 0 -1.388300 2.473575 -0.093754 7 8 0 -2.165048 3.354664 -0.158323 8 6 0 0.117517 1.031772 -2.051219 9 8 0 0.182501 1.078408 -3.223285 10 6 0 -0.117528 1.031783 2.051210 11 8 0 -0.182518 1.078423 3.223275 12 17 0 -2.372927 -1.572497 -1.861035 13 17 0 -3.705991 -0.009022 0.653034 14 17 0 -1.582834 -2.390926 1.192796 15 17 0 1.582726 -2.391110 -1.192539 16 17 0 3.705890 -0.009095 -0.653330 17 17 0 2.373119 -1.572255 1.861096 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2434293 0.1846336 0.1578638 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 1013.0889450225 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= 3331 LenP2D= 12629. 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 5 forward-backward iterations EnCoef did 1 forward-backward iterations SCF Done: E(RB3LYP) = -623.692912032 A.U. after 17 cycles Convg = 0.5652D-09 -V/T = 2.2181 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= 3331 LenP2D= 12629. 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= 4.31D+02 8.67D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 1.21D-14 1.85D-09 XBig12= 1.01D+02 2.96D+00. 51 vectors produced by pass 2 Test12= 1.21D-14 1.85D-09 XBig12= 1.38D+00 1.67D-01. 51 vectors produced by pass 3 Test12= 1.21D-14 1.85D-09 XBig12= 6.96D-03 1.60D-02. 51 vectors produced by pass 4 Test12= 1.21D-14 1.85D-09 XBig12= 2.95D-05 1.19D-03. 51 vectors produced by pass 5 Test12= 1.21D-14 1.85D-09 XBig12= 6.31D-08 3.12D-05. 26 vectors produced by pass 6 Test12= 1.21D-14 1.85D-09 XBig12= 1.03D-10 1.76D-06. 5 vectors produced by pass 7 Test12= 1.21D-14 1.85D-09 XBig12= 1.63D-13 7.22D-08. 3 vectors produced by pass 8 Test12= 1.21D-14 1.85D-09 XBig12= 3.35D-16 2.74D-09. Inverted reduced A of dimension 340 with in-core refinement. Isotropic polarizability for W= 0.000000 208.27 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 -- -19.27286 -19.27286 -19.26849 -19.26849 -10.36087 Alpha occ. eigenvalues -- -10.36086 -10.35990 -10.35990 -2.51397 -1.54106 Alpha occ. eigenvalues -- -1.54100 -1.54023 -1.18994 -1.18923 -1.18531 Alpha occ. eigenvalues -- -1.18474 -0.93214 -0.93010 -0.86654 -0.86606 Alpha occ. eigenvalues -- -0.86584 -0.86469 -0.65839 -0.64881 -0.61116 Alpha occ. eigenvalues -- -0.59395 -0.59010 -0.58815 -0.51144 -0.50242 Alpha occ. eigenvalues -- -0.50178 -0.50094 -0.49497 -0.49361 -0.48999 Alpha occ. eigenvalues -- -0.48883 -0.48406 -0.48196 -0.48075 -0.47982 Alpha occ. eigenvalues -- -0.47696 -0.47666 -0.47476 -0.44362 -0.44238 Alpha occ. eigenvalues -- -0.43730 -0.39366 -0.39311 -0.38910 -0.38814 Alpha occ. eigenvalues -- -0.36810 -0.36548 -0.36222 -0.35828 -0.35497 Alpha occ. eigenvalues -- -0.35344 -0.35286 -0.35053 -0.28506 -0.28336 Alpha occ. eigenvalues -- -0.28334 Alpha virt. eigenvalues -- -0.13377 -0.13115 -0.10857 -0.09778 -0.09224 Alpha virt. eigenvalues -- -0.08998 -0.08389 -0.08233 -0.05249 -0.04942 Alpha virt. eigenvalues -- -0.04730 -0.03288 -0.02189 -0.02107 0.00068 Alpha virt. eigenvalues -- 0.01154 0.02032 0.02257 0.03128 0.06102 Alpha virt. eigenvalues -- 0.16794 0.20445 0.21062 0.22067 0.24762 Alpha virt. eigenvalues -- 0.25123 0.26949 0.27276 0.27650 0.29380 Alpha virt. eigenvalues -- 0.32207 0.32346 0.34697 0.35214 0.36658 Alpha virt. eigenvalues -- 0.39244 0.39588 0.42135 0.43651 0.45242 Alpha virt. eigenvalues -- 0.45511 0.47614 0.48022 0.50328 0.51429 Alpha virt. eigenvalues -- 0.55162 0.57058 0.57559 0.60012 0.60189 Alpha virt. eigenvalues -- 0.60612 0.62687 0.63542 0.63671 0.63841 Alpha virt. eigenvalues -- 0.64196 0.64244 0.65644 0.65687 0.65805 Alpha virt. eigenvalues -- 0.67077 0.67656 0.67900 0.69126 0.69697 Alpha virt. eigenvalues -- 0.69901 0.72082 0.72684 0.72825 0.73450 Alpha virt. eigenvalues -- 0.73564 0.74062 0.74520 0.74809 0.76283 Alpha virt. eigenvalues -- 0.76588 0.79375 0.80722 0.81305 0.81345 Alpha virt. eigenvalues -- 0.83354 0.83928 0.83971 0.86323 0.86402 Alpha virt. eigenvalues -- 0.87868 0.88096 0.92494 0.92962 0.94052 Alpha virt. eigenvalues -- 0.98701 1.22789 1.26479 1.30696 1.64322 Alpha virt. eigenvalues -- 1.76334 1.79074 1.79467 6.70894 7.06267 Alpha virt. eigenvalues -- 7.14946 7.25775 7.85979 8.41333 13.24363 Alpha virt. eigenvalues -- 16.36997 17.99387 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mo 14.052101 0.040004 0.040010 -0.015639 0.008098 -0.015646 2 P 0.040004 4.186723 0.001829 -0.008605 0.000028 -0.002548 3 P 0.040010 0.001829 4.186716 -0.002550 -0.001192 -0.008605 4 C -0.015639 -0.008605 -0.002550 5.457576 0.580886 -0.018637 5 O 0.008098 0.000028 -0.001192 0.580886 7.506085 -0.000437 6 C -0.015646 -0.002548 -0.008605 -0.018637 -0.000437 5.457584 7 O 0.008098 -0.001192 0.000028 -0.000437 0.000066 0.580887 8 C -0.018576 0.010143 0.005565 -0.008797 -0.000008 -0.009336 9 O 0.009133 -0.001119 -0.001178 -0.000022 0.000034 -0.000293 10 C -0.018580 0.005565 0.010143 -0.009335 -0.000444 -0.008798 11 O 0.009133 -0.001178 -0.001119 -0.000293 0.000049 -0.000022 12 Cl -0.051115 0.196127 -0.000584 0.000157 0.000000 0.000085 13 Cl -0.050722 0.192293 0.000103 0.000235 0.000000 -0.002642 14 Cl -0.054019 0.188757 -0.002960 0.000177 0.000000 0.000223 15 Cl -0.054019 -0.002960 0.188759 0.000223 -0.000001 0.000177 16 Cl -0.050724 0.000103 0.192291 -0.002642 0.000084 0.000235 17 Cl -0.051116 -0.000583 0.196128 0.000085 0.000007 0.000157 7 8 9 10 11 12 1 Mo 0.008098 -0.018576 0.009133 -0.018580 0.009133 -0.051115 2 P -0.001192 0.010143 -0.001119 0.005565 -0.001178 0.196127 3 P 0.000028 0.005565 -0.001178 0.010143 -0.001119 -0.000584 4 C -0.000437 -0.008797 -0.000022 -0.009335 -0.000293 0.000157 5 O 0.000066 -0.000008 0.000034 -0.000444 0.000049 0.000000 6 C 0.580887 -0.009336 -0.000293 -0.008798 -0.000022 0.000085 7 O 7.506085 -0.000444 0.000049 -0.000008 0.000034 0.000007 8 C -0.000444 5.390313 0.587399 -0.011123 0.000025 -0.002828 9 O 0.000049 0.587399 7.499460 0.000025 0.000000 0.000228 10 C -0.000008 -0.011123 0.000025 5.390318 0.587400 0.000096 11 O 0.000034 0.000025 0.000000 0.587400 7.499458 0.000000 12 Cl 0.000007 -0.002828 0.000228 0.000096 0.000000 7.011260 13 Cl 0.000084 -0.000225 0.000002 -0.001447 0.000093 -0.045643 14 Cl -0.000001 -0.000013 0.000000 -0.001879 0.000134 -0.043936 15 Cl 0.000000 -0.001878 0.000134 -0.000013 0.000000 0.000123 16 Cl 0.000000 -0.001447 0.000093 -0.000225 0.000002 -0.000001 17 Cl 0.000000 0.000096 0.000000 -0.002828 0.000228 0.000000 13 14 15 16 17 1 Mo -0.050722 -0.054019 -0.054019 -0.050724 -0.051116 2 P 0.192293 0.188757 -0.002960 0.000103 -0.000583 3 P 0.000103 -0.002960 0.188759 0.192291 0.196128 4 C 0.000235 0.000177 0.000223 -0.002642 0.000085 5 O 0.000000 0.000000 -0.000001 0.000084 0.000007 6 C -0.002642 0.000223 0.000177 0.000235 0.000157 7 O 0.000084 -0.000001 0.000000 0.000000 0.000000 8 C -0.000225 -0.000013 -0.001878 -0.001447 0.000096 9 O 0.000002 0.000000 0.000134 0.000093 0.000000 10 C -0.001447 -0.001879 -0.000013 -0.000225 -0.002828 11 O 0.000093 0.000134 0.000000 0.000002 0.000228 12 Cl -0.045643 -0.043936 0.000123 -0.000001 0.000000 13 Cl 7.022134 -0.046212 0.000000 0.000000 -0.000001 14 Cl -0.046212 7.032710 -0.000183 0.000000 0.000123 15 Cl 0.000000 -0.000183 7.032709 -0.046213 -0.043937 16 Cl 0.000000 0.000000 -0.046213 7.022141 -0.045642 17 Cl -0.000001 0.000123 -0.043937 -0.045642 7.011260 Mulliken atomic charges: 1 1 Mo 0.213577 2 P 0.196615 3 P 0.196616 4 C 0.027618 5 O -0.093256 6 C 0.027616 7 O -0.093257 8 C 0.061135 9 O -0.093947 10 C 0.061134 11 O -0.093945 12 Cl -0.063977 13 Cl -0.068052 14 Cl -0.072923 15 Cl -0.072922 16 Cl -0.068055 17 Cl -0.063977 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mo 0.213577 2 P 0.196615 3 P 0.196616 4 C 0.027618 5 O -0.093256 6 C 0.027616 7 O -0.093257 8 C 0.061135 9 O -0.093947 10 C 0.061134 11 O -0.093945 12 Cl -0.063977 13 Cl -0.068052 14 Cl -0.072923 15 Cl -0.072922 16 Cl -0.068055 17 Cl -0.063977 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 Mo -2.499188 2 P 2.019028 3 P 2.019027 4 C 1.236859 5 O -0.845063 6 C 1.236863 7 O -0.845064 8 C 1.176090 9 O -0.767058 10 C 1.176088 11 O -0.767056 12 Cl -0.525428 13 Cl -0.526369 14 Cl -0.518467 15 Cl -0.518467 16 Cl -0.526367 17 Cl -0.525429 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Mo -2.499188 2 P 2.019028 3 P 2.019027 4 C 1.236859 5 O -0.845063 6 C 1.236863 7 O -0.845064 8 C 1.176090 9 O -0.767058 10 C 1.176088 11 O -0.767056 12 Cl -0.525428 13 Cl -0.526369 14 Cl -0.518467 15 Cl -0.518467 16 Cl -0.526367 17 Cl -0.525429 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 4481.6254 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0712 Z= 0.0000 Tot= 0.0712 Quadrupole moment (field-independent basis, Debye-Ang): XX= -171.3643 YY= -171.3134 ZZ= -171.7404 XY= -0.0001 XZ= 0.5138 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1084 YY= 0.1593 ZZ= -0.2677 XY= -0.0001 XZ= 0.5138 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0013 YYY= -9.5294 ZZZ= -0.0001 XYY= 0.0004 XXY= -7.7637 XXZ= 0.0002 XZZ= 0.0000 YZZ= 0.1220 YYZ= 0.0001 XYZ= -0.8436 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4332.4226 YYYY= -2946.8846 ZZZZ= -2032.8653 XXXY= -0.0030 XXXZ= -3.2233 YYYX= 0.0035 YYYZ= 0.0014 ZZZX= 12.3810 ZZZY= -0.0003 XXYY= -1264.7347 XXZZ= -1016.4371 YYZZ= -775.1745 XXYZ= -0.0001 YYXZ= -3.5516 ZZXY= -0.0002 N-N= 1.013088945023D+03 E-N=-3.429980726900D+03 KE= 5.120405932660D+02 Exact polarizability: 218.231 0.000 208.555 -1.267 0.000 198.016 Approx polarizability: 386.221 0.000 396.185 -5.454 0.001 441.811 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 17831 LenC2= 3404 LenP2D= 16970. 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 --- -1.2885 -0.0003 0.0004 0.0004 0.8012 1.9496 Low frequencies --- 11.7516 20.2824 45.8830 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 -- 11.7329 20.2824 45.8829 Red. masses -- 29.9796 31.8728 18.5783 Frc consts -- 0.0024 0.0077 0.0230 IR Inten -- 0.0163 0.0042 0.0008 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 -0.06 0.00 0.03 0.00 0.00 -0.01 0.00 2 15 0.01 -0.01 0.04 0.03 0.00 0.06 -0.01 0.01 0.04 3 15 0.01 0.01 0.04 -0.03 0.00 -0.06 0.01 0.01 -0.04 4 6 -0.02 0.03 -0.15 0.01 0.03 -0.08 -0.01 -0.01 0.24 5 8 -0.04 0.05 -0.21 0.01 0.03 -0.14 -0.03 -0.01 0.45 6 6 -0.02 -0.03 -0.15 -0.01 0.03 0.08 0.01 -0.01 -0.24 7 8 -0.04 -0.05 -0.21 -0.01 0.03 0.14 0.03 -0.01 -0.45 8 6 0.01 -0.12 -0.06 -0.11 0.04 -0.01 0.20 -0.03 0.01 9 8 0.01 -0.18 -0.06 -0.18 0.05 -0.01 0.33 -0.06 0.02 10 6 0.01 0.12 -0.06 0.11 0.04 0.01 -0.20 -0.03 -0.01 11 8 0.01 0.18 -0.06 0.18 0.05 0.01 -0.33 -0.06 -0.02 12 17 -0.27 0.20 0.03 0.26 -0.31 0.14 -0.11 -0.11 0.13 13 17 0.13 -0.05 0.40 -0.08 0.02 -0.25 0.04 0.08 0.09 14 17 0.15 -0.15 -0.18 -0.03 0.19 0.35 0.03 0.09 0.15 15 17 0.15 0.15 -0.18 0.03 0.19 -0.35 -0.03 0.09 -0.15 16 17 0.13 0.05 0.40 0.08 0.02 0.25 -0.04 0.08 -0.09 17 17 -0.27 -0.20 0.03 -0.26 -0.31 -0.14 0.11 -0.11 -0.13 4 5 6 A A A Frequencies -- 50.4070 62.5313 70.5928 Red. masses -- 27.9910 20.6112 17.4470 Frc consts -- 0.0419 0.0475 0.0512 IR Inten -- 0.0309 0.4958 0.1631 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.11 0.00 0.01 0.00 0.11 -0.02 0.00 0.07 2 15 0.13 -0.02 0.00 0.01 0.00 0.05 -0.01 0.00 0.03 3 15 -0.13 -0.02 0.00 0.01 0.00 0.05 -0.01 0.00 0.03 4 6 0.05 0.06 0.05 -0.10 0.11 -0.04 0.13 -0.14 -0.01 5 8 0.11 0.00 0.10 -0.19 0.20 -0.18 0.28 -0.26 -0.07 6 6 -0.05 0.06 -0.05 -0.10 -0.11 -0.04 0.13 0.14 -0.01 7 8 -0.11 0.00 -0.10 -0.19 -0.20 -0.18 0.28 0.26 -0.07 8 6 0.06 0.20 0.00 0.12 -0.17 0.12 -0.17 -0.14 0.06 9 8 0.10 0.32 0.01 0.28 -0.31 0.13 -0.36 -0.28 0.05 10 6 -0.06 0.20 -0.01 0.12 0.17 0.12 -0.17 0.14 0.06 11 8 -0.10 0.32 -0.01 0.28 0.31 0.13 -0.36 0.28 0.05 12 17 0.21 -0.05 -0.01 0.15 0.16 -0.07 0.12 0.06 -0.04 13 17 0.07 -0.29 0.08 -0.04 0.00 -0.09 -0.06 -0.12 -0.03 14 17 0.38 -0.02 -0.05 -0.18 -0.10 -0.05 0.03 -0.06 -0.06 15 17 -0.38 -0.02 0.05 -0.18 0.10 -0.05 0.03 0.06 -0.06 16 17 -0.07 -0.29 -0.08 -0.04 0.00 -0.09 -0.06 0.12 -0.03 17 17 -0.21 -0.05 0.01 0.15 -0.16 -0.07 0.12 -0.06 -0.04 7 8 9 A A A Frequencies -- 79.5198 85.2455 86.4540 Red. masses -- 17.3922 19.3135 15.9347 Frc consts -- 0.0648 0.0827 0.0702 IR Inten -- 0.2795 0.7032 0.0378 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 -0.06 0.00 -0.07 0.00 -0.03 0.00 0.02 0.00 2 15 -0.04 -0.05 0.02 -0.11 0.00 -0.02 0.02 0.02 0.01 3 15 0.04 -0.05 -0.02 -0.11 0.00 -0.02 -0.02 0.02 -0.01 4 6 0.05 -0.12 0.06 0.04 -0.12 0.04 -0.01 0.02 0.17 5 8 0.14 -0.20 0.15 0.16 -0.24 0.14 -0.02 0.01 0.43 6 6 -0.05 -0.12 -0.06 0.04 0.12 0.04 0.01 0.02 -0.17 7 8 -0.14 -0.20 -0.15 0.16 0.24 0.14 0.02 0.01 -0.43 8 6 -0.05 0.19 0.00 0.15 -0.05 -0.02 -0.19 -0.05 -0.01 9 8 -0.12 0.55 0.01 0.49 -0.14 0.00 -0.45 -0.16 -0.03 10 6 0.05 0.19 0.00 0.16 0.05 -0.02 0.19 -0.05 0.01 11 8 0.12 0.55 -0.01 0.49 0.14 0.00 0.45 -0.16 0.03 12 17 -0.07 -0.02 0.01 -0.08 -0.07 0.00 0.07 0.06 -0.03 13 17 -0.02 0.04 -0.01 -0.16 -0.18 0.00 -0.01 -0.02 -0.02 14 17 -0.16 -0.07 0.01 0.07 0.02 -0.02 0.02 0.00 -0.03 15 17 0.16 -0.07 -0.01 0.07 -0.02 -0.02 -0.02 0.00 0.03 16 17 0.02 0.04 0.01 -0.16 0.18 0.00 0.01 -0.02 0.02 17 17 0.07 -0.02 -0.01 -0.08 0.07 0.00 -0.07 0.06 0.03 10 11 12 A A A Frequencies -- 93.0832 98.3399 111.3047 Red. masses -- 16.6865 16.6105 32.0770 Frc consts -- 0.0852 0.0946 0.2341 IR Inten -- 0.5043 0.3744 0.0654 Atom AN X Y Z X Y Z X Y Z 1 42 0.03 0.00 -0.05 0.00 0.04 0.00 -0.04 0.00 0.01 2 15 0.03 0.00 -0.06 0.01 0.07 0.01 -0.04 0.24 -0.01 3 15 0.03 0.00 -0.06 -0.01 0.07 -0.01 -0.04 -0.24 -0.01 4 6 -0.03 0.05 0.15 0.18 -0.13 -0.01 -0.03 0.03 0.00 5 8 -0.11 0.09 0.47 0.48 -0.39 -0.03 -0.18 0.16 -0.02 6 6 -0.03 -0.05 0.15 -0.18 -0.13 0.01 -0.03 -0.03 0.00 7 8 -0.11 -0.09 0.47 -0.48 -0.39 0.03 -0.18 -0.16 -0.02 8 6 -0.02 -0.15 -0.07 0.01 -0.05 0.00 -0.03 -0.01 0.01 9 8 -0.09 -0.40 -0.08 0.04 -0.19 0.00 -0.06 -0.02 0.01 10 6 -0.02 0.15 -0.07 -0.01 -0.05 0.00 -0.03 0.01 0.01 11 8 -0.09 0.40 -0.08 -0.04 -0.19 0.00 -0.06 0.02 0.01 12 17 -0.05 -0.03 -0.02 0.03 0.09 -0.01 0.06 0.29 -0.05 13 17 0.07 0.08 -0.03 -0.02 0.03 0.00 -0.17 -0.06 -0.03 14 17 0.02 0.02 -0.03 0.03 0.09 0.03 0.33 0.37 0.08 15 17 0.02 -0.02 -0.03 -0.03 0.09 -0.03 0.33 -0.37 0.08 16 17 0.07 -0.08 -0.03 0.02 0.03 0.00 -0.17 0.06 -0.03 17 17 -0.05 0.03 -0.02 -0.03 0.09 0.01 0.06 -0.29 -0.05 13 14 15 A A A Frequencies -- 116.2077 121.5174 139.6984 Red. masses -- 33.2240 33.5344 29.2895 Frc consts -- 0.2643 0.2918 0.3368 IR Inten -- 0.0183 0.0485 0.5091 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 -0.02 0.00 0.00 -0.02 0.00 0.01 0.00 0.21 2 15 0.12 -0.03 0.20 0.19 -0.05 -0.13 0.00 0.00 -0.10 3 15 -0.12 -0.03 -0.20 -0.19 -0.05 0.13 0.00 0.00 -0.10 4 6 -0.01 0.01 -0.02 0.02 -0.01 0.00 0.00 0.02 0.09 5 8 -0.03 0.02 0.04 0.07 -0.06 -0.06 0.00 0.04 -0.23 6 6 0.01 0.01 0.02 -0.02 -0.01 0.00 0.00 -0.02 0.09 7 8 0.03 0.02 -0.04 -0.07 -0.06 0.06 0.00 -0.04 -0.23 8 6 0.04 -0.02 0.00 -0.02 0.00 0.00 0.00 -0.01 0.26 9 8 0.16 -0.04 0.01 -0.12 0.00 -0.01 -0.01 -0.09 0.25 10 6 -0.04 -0.02 0.00 0.02 0.00 0.00 0.00 0.01 0.26 11 8 -0.16 -0.04 -0.01 0.12 0.00 0.01 -0.01 0.09 0.25 12 17 0.44 0.18 0.03 0.01 -0.22 -0.01 -0.27 -0.18 0.05 13 17 0.16 0.07 0.21 0.41 0.39 -0.05 0.02 0.16 -0.23 14 17 -0.26 -0.18 0.09 0.13 -0.07 -0.15 0.23 0.01 -0.16 15 17 0.26 -0.18 -0.09 -0.13 -0.07 0.15 0.23 -0.01 -0.16 16 17 -0.16 0.07 -0.21 -0.41 0.39 0.05 0.02 -0.16 -0.23 17 17 -0.44 0.18 -0.03 -0.01 -0.22 0.01 -0.27 0.18 0.05 16 17 18 A A A Frequencies -- 160.3528 166.4881 196.8736 Red. masses -- 33.7776 34.2562 31.7689 Frc consts -- 0.5117 0.5594 0.7255 IR Inten -- 0.1253 0.2298 0.0977 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.32 0.00 0.32 0.00 0.00 -0.16 0.00 0.01 2 15 -0.07 0.01 0.01 0.02 -0.07 0.01 0.16 -0.22 -0.02 3 15 0.07 0.01 -0.01 0.02 0.07 0.01 0.16 0.22 -0.02 4 6 0.08 0.24 0.01 0.23 0.09 0.00 -0.19 -0.01 0.00 5 8 0.25 0.10 0.03 0.06 0.25 0.01 0.05 -0.22 -0.01 6 6 -0.08 0.24 -0.01 0.23 -0.09 0.00 -0.19 0.01 0.00 7 8 -0.25 0.10 -0.03 0.06 -0.25 0.01 0.05 0.22 -0.01 8 6 0.00 0.14 0.00 0.14 0.00 -0.02 -0.09 0.00 0.02 9 8 0.01 -0.16 -0.01 -0.16 0.01 -0.03 0.08 -0.02 0.03 10 6 0.00 0.14 0.00 0.14 0.00 -0.02 -0.09 0.00 0.02 11 8 -0.01 -0.16 0.01 -0.16 -0.01 -0.03 0.08 0.02 0.03 12 17 -0.02 -0.30 0.14 -0.30 0.08 0.02 -0.17 0.24 -0.16 13 17 -0.08 -0.06 0.08 -0.13 -0.32 -0.15 0.24 -0.02 -0.18 14 17 -0.23 -0.19 -0.21 -0.12 -0.02 0.14 0.06 -0.04 0.33 15 17 0.23 -0.19 0.21 -0.12 0.02 0.14 0.06 0.04 0.33 16 17 0.08 -0.06 -0.08 -0.13 0.32 -0.15 0.24 0.02 -0.18 17 17 0.02 -0.30 -0.14 -0.30 -0.08 0.02 -0.17 -0.23 -0.16 19 20 21 A A A Frequencies -- 197.7509 203.6958 206.5755 Red. masses -- 33.6593 31.2513 33.0769 Frc consts -- 0.7755 0.7640 0.8316 IR Inten -- 0.0006 0.3174 0.0259 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 -0.02 0.00 -0.09 0.00 -0.15 0.00 2 15 -0.02 0.00 -0.28 0.01 0.00 0.27 -0.21 0.19 0.01 3 15 0.02 0.00 0.28 0.01 0.00 0.27 0.21 0.19 -0.01 4 6 0.00 0.00 0.05 -0.02 0.00 -0.12 -0.02 -0.17 -0.01 5 8 0.00 0.00 -0.04 -0.01 -0.03 0.12 -0.12 -0.08 0.00 6 6 0.00 0.00 -0.05 -0.02 0.00 -0.12 0.02 -0.17 0.01 7 8 0.00 0.00 0.04 -0.01 0.03 0.12 0.12 -0.08 0.00 8 6 0.04 0.00 0.01 0.00 -0.05 -0.15 0.00 -0.09 0.00 9 8 -0.10 0.01 0.00 0.01 0.11 -0.15 0.00 0.08 0.01 10 6 -0.04 0.00 -0.01 0.00 0.05 -0.15 0.00 -0.09 0.00 11 8 0.10 0.01 0.00 0.01 -0.11 -0.15 0.00 0.08 -0.01 12 17 0.02 -0.15 -0.32 0.01 0.16 0.29 0.24 -0.17 0.07 13 17 0.16 -0.16 0.30 -0.16 0.14 -0.25 -0.25 0.17 0.22 14 17 -0.21 0.30 0.08 0.17 -0.28 -0.05 0.10 0.13 -0.29 15 17 0.21 0.29 -0.08 0.17 0.28 -0.05 -0.10 0.13 0.29 16 17 -0.16 -0.16 -0.30 -0.16 -0.14 -0.25 0.25 0.17 -0.22 17 17 -0.02 -0.15 0.32 0.01 -0.16 0.29 -0.24 -0.17 -0.07 22 23 24 A A A Frequencies -- 269.0311 269.8706 382.0335 Red. masses -- 34.2302 34.4347 13.5779 Frc consts -- 1.4597 1.4776 1.1676 IR Inten -- 30.4106 14.2021 11.8296 Atom AN X Y Z X Y Z X Y Z 1 42 -0.13 0.00 0.00 0.00 0.12 0.00 -0.01 0.00 0.07 2 15 0.26 0.22 -0.01 -0.24 -0.21 0.01 0.00 0.00 -0.02 3 15 0.26 -0.22 -0.01 0.24 -0.21 -0.01 0.00 0.00 -0.02 4 6 -0.08 0.01 0.00 -0.02 0.06 0.00 -0.02 0.00 0.31 5 8 0.00 -0.07 0.00 0.05 0.01 0.00 0.01 0.00 -0.14 6 6 -0.08 -0.01 0.00 0.02 0.06 0.00 -0.02 0.00 0.31 7 8 0.00 0.07 0.00 -0.05 0.01 0.00 0.01 0.00 -0.14 8 6 -0.07 0.00 0.00 0.00 0.07 0.01 0.01 0.49 -0.21 9 8 0.04 0.00 0.01 0.00 -0.04 0.00 0.01 -0.19 -0.24 10 6 -0.07 0.00 0.00 0.00 0.07 -0.01 0.01 -0.49 -0.21 11 8 0.04 0.00 0.01 0.00 -0.04 0.00 0.01 0.19 -0.24 12 17 -0.05 0.05 0.34 0.04 -0.04 -0.35 0.01 0.02 0.04 13 17 0.22 -0.25 -0.13 -0.18 0.25 0.11 -0.02 0.01 0.00 14 17 -0.19 0.17 -0.20 0.19 -0.22 0.24 0.00 -0.03 0.02 15 17 -0.19 -0.17 -0.20 -0.19 -0.22 -0.24 0.00 0.03 0.02 16 17 0.22 0.25 -0.13 0.18 0.25 -0.11 -0.02 -0.01 0.00 17 17 -0.05 -0.05 0.34 -0.04 -0.04 0.35 0.01 -0.02 0.04 25 26 27 A A A Frequencies -- 384.5894 408.3322 408.7070 Red. masses -- 13.2325 14.2574 18.1901 Frc consts -- 1.1532 1.4006 1.7902 IR Inten -- 0.0046 0.1406 8.5616 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 0.00 -0.03 0.00 -0.06 0.00 0.18 2 15 0.00 0.00 -0.06 0.00 -0.03 -0.02 0.01 0.03 0.15 3 15 0.00 0.00 0.06 0.00 -0.03 0.02 0.01 -0.03 0.15 4 6 -0.01 0.00 0.29 0.10 0.08 -0.02 0.03 0.21 0.08 5 8 0.01 0.01 -0.14 0.08 0.10 0.02 0.17 0.11 -0.01 6 6 0.01 0.00 -0.29 -0.10 0.08 0.02 0.03 -0.21 0.08 7 8 -0.01 0.01 0.14 -0.08 0.10 -0.02 0.17 -0.11 -0.01 8 6 0.57 0.00 0.06 -0.07 -0.06 0.46 -0.03 -0.36 -0.32 9 8 -0.23 0.00 0.02 -0.01 0.01 0.50 0.03 0.14 -0.30 10 6 -0.57 0.00 -0.06 0.07 -0.06 -0.46 -0.03 0.36 -0.32 11 8 0.23 0.00 -0.01 0.01 0.01 -0.50 0.03 -0.14 -0.30 12 17 0.03 0.04 0.07 0.00 0.00 0.01 -0.04 -0.06 -0.11 13 17 -0.03 0.01 0.01 -0.01 0.01 0.00 0.03 -0.01 -0.01 14 17 0.00 -0.04 0.03 0.00 0.01 0.00 0.00 0.04 -0.03 15 17 0.00 -0.04 -0.03 0.00 0.01 0.00 0.00 -0.04 -0.03 16 17 0.03 0.01 -0.01 0.01 0.01 0.00 0.03 0.01 -0.01 17 17 -0.03 0.04 -0.07 0.00 0.01 -0.01 -0.04 0.06 -0.11 28 29 30 A A A Frequencies -- 412.6493 422.3722 424.5334 Red. masses -- 16.4672 25.4032 18.5233 Frc consts -- 1.6521 2.6701 1.9669 IR Inten -- 59.4114 2.5223 52.0840 Atom AN X Y Z X Y Z X Y Z 1 42 -0.11 0.00 -0.08 -0.04 0.00 0.00 0.00 0.15 0.00 2 15 0.06 0.09 -0.07 -0.13 0.42 -0.02 -0.21 0.00 0.01 3 15 0.06 -0.09 -0.07 -0.13 -0.42 -0.02 0.21 0.00 -0.01 4 6 0.07 0.46 -0.02 0.28 -0.27 0.02 -0.36 -0.22 -0.03 5 8 0.35 0.23 0.03 -0.13 0.08 -0.01 -0.25 -0.34 -0.02 6 6 0.07 -0.46 -0.02 0.28 0.27 0.02 0.36 -0.22 0.03 7 8 0.35 -0.23 0.03 -0.13 -0.08 -0.01 0.25 -0.34 0.02 8 6 -0.10 0.14 0.12 -0.05 -0.02 -0.01 0.01 0.14 0.14 9 8 0.02 -0.05 0.12 0.02 0.01 0.00 -0.01 -0.05 0.14 10 6 -0.10 -0.14 0.12 -0.05 0.02 -0.01 -0.01 0.14 -0.14 11 8 0.02 0.05 0.12 0.02 -0.01 0.00 0.01 -0.05 -0.14 12 17 0.00 -0.01 -0.01 -0.03 -0.06 -0.09 0.03 0.03 0.05 13 17 -0.07 0.02 0.03 0.15 -0.06 -0.05 0.15 -0.04 -0.05 14 17 0.00 -0.08 0.05 0.02 -0.24 0.15 0.01 0.02 -0.01 15 17 0.00 0.08 0.05 0.02 0.24 0.15 -0.01 0.02 0.01 16 17 -0.07 -0.02 0.03 0.16 0.06 -0.05 -0.15 -0.04 0.05 17 17 0.00 0.01 -0.01 -0.03 0.06 -0.09 -0.03 0.03 -0.05 31 32 33 A A A Frequencies -- 443.4286 449.7852 457.3279 Red. masses -- 27.2303 29.1892 27.6011 Frc consts -- 3.1546 3.4792 3.4012 IR Inten -- 335.2066 2.1194 86.4637 Atom AN X Y Z X Y Z X Y Z 1 42 0.04 0.00 0.02 0.00 0.00 0.00 0.00 0.08 0.00 2 15 0.45 0.20 -0.04 0.04 -0.06 0.54 0.36 -0.35 -0.06 3 15 0.45 -0.20 -0.04 -0.04 -0.06 -0.54 -0.36 -0.35 0.06 4 6 -0.25 -0.07 0.01 0.00 0.00 0.16 -0.17 -0.10 -0.04 5 8 -0.12 -0.20 -0.02 0.01 0.01 -0.07 -0.14 -0.17 0.00 6 6 -0.25 0.07 0.01 0.00 0.00 -0.16 0.17 -0.10 0.04 7 8 -0.12 0.20 -0.02 -0.01 0.01 0.07 0.14 -0.17 0.00 8 6 0.10 -0.07 -0.02 0.20 0.02 0.04 -0.02 0.19 0.04 9 8 -0.03 0.02 -0.03 -0.06 -0.01 0.03 0.01 -0.07 0.03 10 6 0.10 0.07 -0.02 -0.20 0.02 -0.04 0.02 0.19 -0.04 11 8 -0.03 -0.02 -0.03 0.06 -0.01 -0.03 -0.01 -0.07 -0.03 12 17 -0.07 -0.08 -0.11 -0.07 -0.10 -0.24 0.00 0.04 0.05 13 17 -0.26 0.06 0.08 0.06 -0.02 -0.05 -0.24 0.09 0.08 14 17 -0.02 -0.10 0.06 -0.02 0.17 -0.14 -0.03 0.15 -0.08 15 17 -0.02 0.10 0.06 0.02 0.17 0.14 0.03 0.15 0.08 16 17 -0.26 -0.06 0.08 -0.06 -0.02 0.05 0.24 0.09 -0.08 17 17 -0.07 0.08 -0.11 0.07 -0.10 0.24 0.00 0.04 -0.05 34 35 36 A A A Frequencies -- 466.3865 477.0956 483.0947 Red. masses -- 24.5722 15.2117 27.7476 Frc consts -- 3.1491 2.0400 3.8154 IR Inten -- 177.9230 87.7247 250.5098 Atom AN X Y Z X Y Z X Y Z 1 42 0.01 0.00 -0.08 -0.08 0.00 -0.02 0.00 0.03 0.00 2 15 0.02 0.06 0.46 0.17 -0.13 0.05 0.31 0.42 0.02 3 15 0.02 -0.06 0.46 0.17 0.13 0.05 -0.31 0.42 -0.02 4 6 -0.07 0.04 -0.14 0.46 -0.28 0.02 -0.15 -0.13 -0.01 5 8 0.00 -0.05 0.04 -0.07 0.20 0.00 -0.16 -0.19 -0.01 6 6 -0.07 -0.04 -0.14 0.46 0.28 0.02 0.15 -0.13 0.01 7 8 0.00 0.05 0.04 -0.07 -0.20 0.00 0.16 -0.19 0.01 8 6 0.05 0.36 0.11 -0.31 0.03 0.00 0.01 0.06 0.08 9 8 -0.03 -0.11 0.10 0.11 -0.01 0.02 -0.01 -0.02 0.11 10 6 0.05 -0.36 0.11 -0.31 -0.03 0.00 -0.01 0.06 -0.08 11 8 -0.03 0.11 0.10 0.11 0.01 0.02 0.01 -0.02 -0.11 12 17 -0.06 -0.10 -0.21 -0.02 0.00 -0.02 -0.07 -0.11 -0.15 13 17 0.06 -0.02 -0.05 -0.07 0.03 0.02 -0.12 0.00 0.03 14 17 -0.01 0.09 -0.09 -0.02 0.04 -0.03 -0.01 -0.19 0.11 15 17 -0.01 -0.09 -0.09 -0.02 -0.04 -0.03 0.01 -0.19 -0.11 16 17 0.06 0.02 -0.05 -0.07 -0.03 0.02 0.12 0.00 -0.03 17 17 -0.06 0.10 -0.21 -0.02 0.00 -0.02 0.07 -0.11 0.15 37 38 39 A A A Frequencies -- 512.0765 529.0219 567.0610 Red. masses -- 12.3709 12.3843 15.0387 Frc consts -- 1.9113 2.0421 2.8492 IR Inten -- 0.0439 0.0400 114.4387 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 0.01 0.00 -0.17 2 15 0.00 0.00 -0.01 -0.02 0.01 0.00 -0.01 0.00 0.08 3 15 0.00 0.00 0.01 0.02 0.01 0.00 -0.01 0.00 0.08 4 6 -0.06 0.00 0.59 0.41 -0.36 0.05 -0.05 0.00 0.61 5 8 0.01 -0.01 -0.18 -0.12 0.12 -0.01 0.01 0.00 -0.18 6 6 0.06 0.00 -0.59 -0.41 -0.36 -0.05 -0.05 0.00 0.61 7 8 -0.01 -0.01 0.18 0.12 0.12 0.01 0.01 0.00 -0.18 8 6 -0.33 -0.02 -0.02 -0.02 0.39 0.02 -0.02 -0.23 0.07 9 8 0.09 0.01 0.01 0.01 -0.13 0.00 0.00 0.05 0.09 10 6 0.33 -0.02 0.02 0.02 0.39 -0.02 -0.02 0.23 0.07 11 8 -0.09 0.01 -0.01 -0.01 -0.13 0.00 0.00 -0.05 0.09 12 17 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 13 17 -0.01 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 -0.01 14 17 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 0.00 -0.01 15 17 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.01 16 17 0.01 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 -0.01 17 17 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 40 41 42 A A A Frequencies -- 586.3159 600.0372 1938.0639 Red. masses -- 14.5715 14.5778 13.4064 Frc consts -- 2.9513 3.0924 29.6687 IR Inten -- 109.2624 113.3900 1604.9100 Atom AN X Y Z X Y Z X Y Z 1 42 -0.15 0.00 -0.01 0.00 -0.16 0.00 0.00 0.00 0.00 2 15 0.04 -0.05 0.00 -0.03 0.03 0.00 0.00 0.00 0.00 3 15 0.04 0.05 0.00 0.03 0.03 0.00 0.00 0.00 0.00 4 6 0.19 -0.09 0.02 -0.26 0.31 -0.01 -0.06 -0.07 -0.01 5 8 0.00 0.09 0.00 0.13 -0.02 0.01 0.04 0.05 0.00 6 6 0.19 0.09 0.02 0.26 0.31 0.01 -0.06 0.07 -0.01 7 8 0.00 -0.09 0.00 -0.13 -0.02 -0.01 0.04 -0.05 0.00 8 6 0.63 -0.01 0.04 -0.01 0.53 0.02 -0.03 -0.02 0.56 9 8 -0.19 0.00 -0.01 0.00 -0.15 -0.01 0.02 0.02 -0.41 10 6 0.63 0.01 0.04 0.01 0.53 -0.02 -0.03 0.02 0.56 11 8 -0.19 0.00 -0.01 0.00 -0.15 0.01 0.02 -0.02 -0.41 12 17 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 17 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 17 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 17 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 17 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1941.4956 1952.3432 2019.1113 Red. masses -- 13.3577 13.3433 13.2981 Frc consts -- 29.6658 29.9658 31.9418 IR Inten -- 813.2472 588.4171 544.5908 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 15 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 3 15 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 4 6 0.37 0.43 0.03 -0.30 -0.34 -0.03 0.23 0.26 0.02 5 8 -0.27 -0.30 -0.02 0.22 0.25 0.02 -0.16 -0.18 -0.01 6 6 0.37 -0.43 0.03 0.30 -0.34 0.03 -0.23 0.26 -0.02 7 8 -0.27 0.30 -0.02 -0.22 0.25 -0.02 0.16 -0.18 0.01 8 6 -0.01 0.00 0.09 0.02 0.02 -0.35 0.03 0.02 -0.46 9 8 0.00 0.00 -0.07 -0.01 -0.01 0.25 -0.02 -0.01 0.32 10 6 -0.01 0.00 0.09 -0.02 0.02 0.35 -0.03 0.02 0.46 11 8 0.00 0.00 -0.07 0.01 -0.01 -0.25 0.02 -0.01 -0.32 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 15 and mass 30.97376 Atom 3 has atomic number 15 and mass 30.97376 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 6 and mass 12.00000 Atom 11 has atomic number 8 and mass 15.99491 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 -- 7413.821569774.71561********** X 1.00000 0.00000 -0.00028 Y 0.00000 1.00000 0.00000 Z 0.00028 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) 0.01168 0.00886 0.00758 Rotational constants (GHZ): 0.24343 0.18463 0.15786 Zero-point vibrational energy 114418.6 (Joules/Mol) 27.34671 (Kcal/Mol) Warning -- explicit consideration of 41 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 16.88 29.18 66.02 72.52 89.97 (Kelvin) 101.57 114.41 122.65 124.39 133.93 141.49 160.14 167.20 174.84 200.99 230.71 239.54 283.26 284.52 293.07 297.22 387.08 388.28 549.66 553.34 587.50 588.04 593.71 607.70 610.81 637.99 647.14 657.99 671.03 686.43 695.06 736.76 761.14 815.87 843.58 863.32 2788.44 2793.38 2808.98 2905.05 Zero-point correction= 0.043580 (Hartree/Particle) Thermal correction to Energy= 0.067035 Thermal correction to Enthalpy= 0.067979 Thermal correction to Gibbs Free Energy= -0.014396 Sum of electronic and zero-point Energies= -623.649332 Sum of electronic and thermal Energies= -623.625877 Sum of electronic and thermal Enthalpies= -623.624933 Sum of electronic and thermal Free Energies= -623.707308 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 42.065 73.773 173.371 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.404 Rotational 0.889 2.981 35.070 Vibrational 40.287 67.812 93.897 Vibration 1 0.593 1.987 7.694 Vibration 2 0.593 1.986 6.606 Vibration 3 0.595 1.979 4.987 Vibration 4 0.595 1.977 4.801 Vibration 5 0.597 1.972 4.376 Vibration 6 0.598 1.968 4.137 Vibration 7 0.600 1.963 3.903 Vibration 8 0.601 1.959 3.766 Vibration 9 0.601 1.959 3.739 Vibration 10 0.602 1.954 3.594 Vibration 11 0.604 1.950 3.487 Vibration 12 0.607 1.940 3.246 Vibration 13 0.608 1.936 3.162 Vibration 14 0.609 1.931 3.076 Vibration 15 0.615 1.914 2.808 Vibration 16 0.622 1.891 2.546 Vibration 17 0.624 1.884 2.475 Vibration 18 0.636 1.844 2.162 Vibration 19 0.637 1.843 2.154 Vibration 20 0.639 1.835 2.099 Vibration 21 0.641 1.831 2.074 Vibration 22 0.673 1.730 1.602 Vibration 23 0.674 1.729 1.597 Vibration 24 0.751 1.509 1.031 Vibration 25 0.754 1.503 1.021 Vibration 26 0.773 1.452 0.933 Vibration 27 0.773 1.451 0.931 Vibration 28 0.776 1.443 0.917 Vibration 29 0.785 1.422 0.884 Vibration 30 0.787 1.417 0.877 Vibration 31 0.803 1.375 0.816 Vibration 32 0.809 1.361 0.796 Vibration 33 0.815 1.345 0.774 Vibration 34 0.824 1.325 0.748 Vibration 35 0.834 1.301 0.718 Vibration 36 0.839 1.288 0.702 Vibration 37 0.867 1.223 0.629 Vibration 38 0.884 1.186 0.589 Vibration 39 0.923 1.103 0.510 Vibration 40 0.943 1.061 0.474 Vibration 41 0.958 1.032 0.450 Q Log10(Q) Ln(Q) Total Bot 0.418301D+07 6.621489 15.246541 Total V=0 0.464238D+27 26.666741 61.402439 Vib (Bot) 0.977138D-09 -9.010044 -20.746393 Vib (Bot) 1 0.176595D+02 1.246977 2.871271 Vib (Bot) 2 0.102129D+02 1.009150 2.323653 Vib (Bot) 3 0.450718D+01 0.653904 1.505671 Vib (Bot) 4 0.410091D+01 0.612881 1.411210 Vib (Bot) 5 0.330140D+01 0.518698 1.194345 Vib (Bot) 6 0.292135D+01 0.465583 1.072045 Vib (Bot) 7 0.259003D+01 0.413305 0.951671 Vib (Bot) 8 0.241386D+01 0.382713 0.881229 Vib (Bot) 9 0.237964D+01 0.376512 0.866950 Vib (Bot) 10 0.220763D+01 0.343925 0.791918 Vib (Bot) 11 0.208759D+01 0.319645 0.736009 Vib (Bot) 12 0.183959D+01 0.264720 0.609541 Vib (Bot) 13 0.176007D+01 0.245531 0.565356 Vib (Bot) 14 0.168112D+01 0.225598 0.519460 Vib (Bot) 15 0.145565D+01 0.163058 0.375454 Vib (Bot) 16 0.126062D+01 0.100583 0.231602 Vib (Bot) 17 0.121183D+01 0.083440 0.192129 Vib (Bot) 18 0.101401D+01 0.006043 0.013913 Vib (Bot) 19 0.100918D+01 0.003968 0.009136 Vib (Bot) 20 0.977494D+00 -0.009886 -0.022764 Vib (Bot) 21 0.962781D+00 -0.016473 -0.037930 Vib (Bot) 22 0.718716D+00 -0.143443 -0.330290 Vib (Bot) 23 0.716174D+00 -0.144981 -0.333832 Vib (Bot) 24 0.472598D+00 -0.325508 -0.749511 Vib (Bot) 25 0.468612D+00 -0.329186 -0.757980 Vib (Bot) 26 0.433820D+00 -0.362690 -0.835126 Vib (Bot) 27 0.433301D+00 -0.363210 -0.836322 Vib (Bot) 28 0.427896D+00 -0.368662 -0.848876 Vib (Bot) 29 0.414967D+00 -0.381986 -0.879556 Vib (Bot) 30 0.412168D+00 -0.384925 -0.886323 Vib (Bot) 31 0.388785D+00 -0.410290 -0.944728 Vib (Bot) 32 0.381331D+00 -0.418697 -0.964086 Vib (Bot) 33 0.372738D+00 -0.428596 -0.986880 Vib (Bot) 34 0.362761D+00 -0.440380 -1.014012 Vib (Bot) 35 0.351424D+00 -0.454169 -1.045763 Vib (Bot) 36 0.345278D+00 -0.461831 -1.063404 Vib (Bot) 37 0.317498D+00 -0.498259 -1.147283 Vib (Bot) 38 0.302586D+00 -0.519151 -1.195389 Vib (Bot) 39 0.272196D+00 -0.565118 -1.301232 Vib (Bot) 40 0.258252D+00 -0.587956 -1.353820 Vib (Bot) 41 0.248841D+00 -0.604078 -1.390940 Vib (V=0) 0.108445D+12 11.035208 25.409505 Vib (V=0) 1 0.181665D+02 1.259272 2.899581 Vib (V=0) 2 0.107251D+02 1.030403 2.372591 Vib (V=0) 3 0.503482D+01 0.701984 1.616379 Vib (V=0) 4 0.463128D+01 0.665701 1.532834 Vib (V=0) 5 0.383904D+01 0.584223 1.345223 Vib (V=0) 6 0.346383D+01 0.539556 1.242374 Vib (V=0) 7 0.313785D+01 0.496633 1.143539 Vib (V=0) 8 0.296510D+01 0.472040 1.086912 Vib (V=0) 9 0.293160D+01 0.467105 1.075550 Vib (V=0) 10 0.276354D+01 0.441466 1.016512 Vib (V=0) 11 0.264663D+01 0.422693 0.973287 Vib (V=0) 12 0.240633D+01 0.381355 0.878101 Vib (V=0) 13 0.232972D+01 0.367303 0.845747 Vib (V=0) 14 0.225390D+01 0.352934 0.812662 Vib (V=0) 15 0.203913D+01 0.309445 0.712524 Vib (V=0) 16 0.185616D+01 0.268614 0.618507 Vib (V=0) 17 0.181092D+01 0.257900 0.593838 Vib (V=0) 18 0.163058D+01 0.212343 0.488938 Vib (V=0) 19 0.162625D+01 0.211188 0.486277 Vib (V=0) 20 0.159795D+01 0.203563 0.468721 Vib (V=0) 21 0.158487D+01 0.199994 0.460504 Vib (V=0) 22 0.137553D+01 0.138470 0.318839 Vib (V=0) 23 0.137344D+01 0.137811 0.317322 Vib (V=0) 24 0.118800D+01 0.074818 0.172274 Vib (V=0) 25 0.118527D+01 0.073818 0.169972 Vib (V=0) 26 0.116197D+01 0.065194 0.150114 Vib (V=0) 27 0.116163D+01 0.065067 0.149821 Vib (V=0) 28 0.115810D+01 0.063746 0.146780 Vib (V=0) 29 0.114977D+01 0.060610 0.139560 Vib (V=0) 30 0.114798D+01 0.059936 0.138007 Vib (V=0) 31 0.113337D+01 0.054371 0.125193 Vib (V=0) 32 0.112882D+01 0.052624 0.121172 Vib (V=0) 33 0.112365D+01 0.050629 0.116578 Vib (V=0) 34 0.111773D+01 0.048339 0.111304 Vib (V=0) 35 0.111115D+01 0.045771 0.105391 Vib (V=0) 36 0.110763D+01 0.044396 0.102225 Vib (V=0) 37 0.109229D+01 0.038337 0.088275 Vib (V=0) 38 0.108443D+01 0.035201 0.081054 Vib (V=0) 39 0.106929D+01 0.029095 0.066995 Vib (V=0) 40 0.106276D+01 0.026433 0.060865 Vib (V=0) 41 0.105850D+01 0.024691 0.056853 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.415477D+09 8.618547 19.844938 Rotational 0.103035D+08 7.012986 16.147996 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 -0.000108348 -0.000000010 -0.000098034 2 15 -0.000014803 0.000011463 -0.000101898 3 15 -0.000102932 -0.000011383 -0.000008243 4 6 0.000104330 0.000009020 0.000022162 5 8 -0.000037781 -0.000009993 0.000010555 6 6 0.000028328 -0.000009435 0.000099270 7 8 0.000009102 0.000010174 -0.000036693 8 6 -0.000002018 -0.000146404 -0.000000312 9 8 0.000001809 0.000141289 0.000003521 10 6 0.000000116 0.000145943 -0.000002533 11 8 0.000003411 -0.000140677 0.000001700 12 17 -0.000011455 0.000017082 0.000043355 13 17 0.000040612 -0.000022924 0.000026135 14 17 -0.000012840 -0.000007476 0.000032004 15 17 0.000030651 0.000007433 -0.000014965 16 17 0.000029387 0.000023023 0.000038484 17 17 0.000042433 -0.000017124 -0.000014508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146404 RMS 0.000056635 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 Mo 2 P 1 0.000000( 1) 3 P 1 -0.000001( 2) 2 -0.000006( 17) 4 C 1 -0.000037( 3) 2 0.000018( 18) 3 0.000033( 32) 0 5 O 4 -0.000007( 4) 1 -0.000078( 19) 2 0.000034( 33) 0 6 C 1 -0.000037( 5) 4 0.000153( 20) 5 -0.000036( 34) 0 7 O 6 -0.000009( 6) 1 -0.000074( 21) 4 0.000001( 35) 0 8 C 1 0.000005( 7) 6 0.000002( 22) 7 -0.000004( 36) 0 9 O 8 -0.000141( 8) 1 -0.000004( 23) 6 0.000000( 37) 0 10 C 1 0.000005( 9) 6 0.000005( 24) 7 0.000001( 38) 0 11 O 10 -0.000141( 10) 1 -0.000004( 25) 6 0.000000( 39) 0 12 Cl 2 0.000005( 11) 1 0.000187( 26) 6 -0.000031( 40) 0 13 Cl 2 -0.000030( 12) 1 0.000175( 27) 6 0.000022( 41) 0 14 Cl 2 0.000002( 13) 1 0.000141( 28) 6 0.000009( 42) 0 15 Cl 3 0.000002( 14) 1 0.000139( 29) 6 0.000009( 43) 0 16 Cl 3 -0.000030( 15) 1 0.000176( 30) 6 0.000022( 44) 0 17 Cl 3 0.000005( 16) 1 0.000187( 31) 6 -0.000031( 45) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000187412 RMS 0.000075627 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 --- 0.00004 0.00007 0.00007 0.00007 0.00024 Eigenvalues --- 0.00051 0.00310 0.05813 0.06370 0.07162 Eigenvalues --- 0.07823 0.08462 0.08491 0.08611 0.09128 Eigenvalues --- 0.09482 0.10030 0.11097 0.11649 0.12123 Eigenvalues --- 0.12716 0.12741 0.13605 0.14393 0.16055 Eigenvalues --- 0.16466 0.16999 0.18923 0.20865 0.29975 Eigenvalues --- 0.38051 0.40961 0.41227 0.43076 0.43921 Eigenvalues --- 0.44473 0.57497 0.60221 0.70827 0.82679 Eigenvalues --- 0.98361 0.98797 0.99563 1.02496 9.67396 Angle between quadratic step and forces= 87.62 degrees. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 4.67923 0.00000 0.00000 -0.00013 -0.00013 4.67910 B2 4.67923 0.00000 0.00000 -0.00013 -0.00013 4.67910 B3 3.81861 -0.00004 0.00000 -0.00019 -0.00019 3.81841 B4 2.22300 -0.00001 0.00000 -0.00001 -0.00001 2.22299 B5 3.81861 -0.00004 0.00000 -0.00019 -0.00019 3.81841 B6 2.22300 -0.00001 0.00000 -0.00001 -0.00001 2.22299 B7 3.88285 0.00000 0.00000 0.00008 0.00008 3.88293 B8 2.22004 -0.00014 0.00000 -0.00015 -0.00015 2.21988 B9 3.88284 0.00001 0.00000 0.00008 0.00008 3.88293 B10 2.22003 -0.00014 0.00000 -0.00015 -0.00015 2.21988 B11 3.99577 0.00001 0.00000 0.00014 0.00014 3.99591 B12 4.00249 -0.00003 0.00000 -0.00012 -0.00012 4.00237 B13 4.00359 0.00000 0.00000 0.00009 0.00009 4.00368 B14 4.00358 0.00000 0.00000 0.00009 0.00009 4.00368 B15 4.00249 -0.00003 0.00000 -0.00013 -0.00013 4.00237 B16 3.99577 0.00001 0.00000 0.00014 0.00014 3.99591 A1 1.64567 -0.00001 0.00000 -0.00011 -0.00011 1.64555 A2 3.06855 0.00002 0.00000 0.00042 0.00042 3.06898 A3 3.10481 -0.00008 0.00000 -0.00050 -0.00050 3.10431 A4 1.51912 0.00015 0.00000 0.00050 0.00050 1.51962 A5 3.10477 -0.00007 0.00000 -0.00046 -0.00046 3.10431 A6 1.55548 0.00000 0.00000 0.00013 0.00013 1.55561 A7 3.11327 0.00000 0.00000 -0.00005 -0.00005 3.11322 A8 1.56951 0.00000 0.00000 -0.00019 -0.00019 1.56932 A9 3.11327 0.00000 0.00000 -0.00005 -0.00005 3.11322 A10 2.08522 0.00019 0.00000 0.00034 0.00034 2.08556 A11 2.02249 0.00017 0.00000 0.00042 0.00042 2.02291 A12 2.05272 0.00014 0.00000 0.00013 0.00013 2.05285 A13 2.05275 0.00014 0.00000 0.00010 0.00010 2.05285 A14 2.02247 0.00018 0.00000 0.00044 0.00044 2.02291 A15 2.08521 0.00019 0.00000 0.00035 0.00035 2.08556 D1 -2.63588 0.00003 0.00000 -0.00172 -0.00172 -2.63759 D2 -0.25872 0.00003 0.00000 -0.01075 -0.01075 -0.26947 D3 0.28312 -0.00004 0.00000 -0.01280 -0.01280 0.27032 D4 0.28290 0.00000 0.00000 -0.01258 -0.01258 0.27032 D5 -1.28741 0.00000 0.00000 -0.01237 -0.01237 -1.29978 D6 0.69458 0.00000 0.00000 0.00455 0.00455 0.69913 D7 1.83842 0.00000 0.00000 -0.01244 -0.01244 1.82598 D8 -0.82455 0.00000 0.00000 0.00404 0.00404 -0.82051 D9 1.67597 -0.00003 0.00000 0.00048 0.00048 1.67645 D10 -0.41856 0.00002 0.00000 0.00050 0.00050 -0.41806 D11 -2.47089 0.00001 0.00000 0.00043 0.00043 -2.47046 D12 -1.93011 0.00001 0.00000 -0.00133 -0.00133 -1.93144 D13 0.12222 0.00002 0.00000 -0.00126 -0.00126 0.12096 D14 2.21673 -0.00003 0.00000 -0.00126 -0.00126 2.21547 Item Value Threshold Converged? Maximum Force 0.000187 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.012799 0.001800 NO RMS Displacement 0.004198 0.001200 NO Predicted change in Energy=-2.961066D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-7-36-1\Freq\RB3LYP\Gen\C4Cl6Mo1O4P2\SCAN-USER-1\10-Mar-20 11\1\\# freq b3lyp/lanl2dz geom=connectivity int=ultrafine scf=conver= 9 extrabasis\\Mo Cis Freq\\0,1\Mo\P,1,B1\P,1,B2,2,A1\C,1,B3,2,A2,3,D1, 0\O,4,B4,1,A3,2,D2,0\C,1,B5,4,A4,5,D3,0\O,6,B6,1,A5,4,D4,0\C,1,B7,6,A6 ,7,D5,0\O,8,B8,1,A7,6,D6,0\C,1,B9,6,A8,7,D7,0\O,10,B10,1,A9,6,D8,0\Cl, 2,B11,1,A10,6,D9,0\Cl,2,B12,1,A11,6,D10,0\Cl,2,B13,1,A12,6,D11,0\Cl,3, B14,1,A13,6,D12,0\Cl,3,B15,1,A14,6,D13,0\Cl,3,B16,1,A15,6,D14,0\\B1=2. 47613961\B2=2.47613965\B3=2.0207201\B4=1.17635999\B5=2.02071975\B6=1.1 7636067\B7=2.05471317\B8=1.17479209\B9=2.05471282\B10=1.17479161\B11=2 .11447254\B12=2.11802643\B13=2.11860773\B14=2.11860583\B15=2.11802764\ B16=2.11447219\A1=94.28976539\A2=175.81512657\A3=177.89227758\A4=87.03 940817\A5=177.8902151\A6=89.12228196\A7=178.37715341\A8=89.9264701\A9= 178.37716608\A10=119.47402672\A11=115.88022075\A12=117.61212705\A13=11 7.61393291\A14=115.87890326\A15=119.47361418\D1=-151.02471874\D2=-14.8 2371232\D3=16.22134514\D4=16.20884153\D5=-73.76330461\D6=39.79623107\D 7=105.33373359\D8=-47.2430213\D9=96.02583602\D10=-23.98188094\D11=-141 .57171758\D12=-110.58707698\D13=7.00280623\D14=127.00921079\\Version=E M64L-G09RevB.01\State=1-A\HF=-623.692912\RMSD=5.652e-10\RMSF=5.663e-05 \ZeroPoint=0.0435798\Thermal=0.0670346\Dipole=-0.0205665,-0.0000011,-0 .0190399\DipoleDeriv=-2.5491888,0.0141946,0.0050355,-0.0172986,-2.3984 342,0.0186543,0.0050306,-0.015288,-2.5499411,1.543812,0.0056499,-0.066 0192,0.0148947,1.5411251,-0.0023601,-0.1898979,0.0002221,2.972148,2.94 50737,-0.0006481,-0.2949935,0.001238,1.5411261,-0.0150326,-0.1711283,- 0.0056181,1.5708809,0.4484068,-0.0110092,0.2872007,-0.0150087,0.376916 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