Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09/g09/l1.exe /home/scan-user-1/run/18798/Gau-3857.inp -scrdir=/home/scan-user-1/run/18798/ Entering Link 1 = /apps/gaussian/g09/g09/l1.exe PID= 3858. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 30-Oct-2009 ****************************************** %nprocshared=2 Will use up to 2 processors via shared memory. %mem=3600MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3082248.cx1/rwf ----------------------------------------------------------------- # b3lyp/lanl2dz freq geom=connectivity int=ultrafine scf=conver=9 ----------------------------------------------------------------- 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=3,11=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 Pt F 1 B1 F 1 B2 2 A1 F 1 B3 3 A2 2 D1 0 C 1 B4 3 A3 4 D2 0 C 5 B5 1 A4 3 D3 0 Si 5 B6 1 A5 6 D4 0 H 7 B7 5 A6 1 D5 0 H 7 B8 5 A7 1 D6 0 H 7 B9 5 A8 1 D7 0 Si 5 B10 1 A9 6 D8 0 H 11 B11 5 A10 1 D9 0 H 11 B12 5 A11 1 D10 0 H 11 B13 5 A12 1 D11 0 Si 6 B14 5 A13 1 D12 0 H 15 B15 6 A14 5 D13 0 H 15 B16 6 A15 5 D14 0 H 15 B17 6 A16 5 D15 0 Si 6 B18 5 A17 1 D16 0 H 19 B19 6 A18 5 D17 0 H 19 B20 6 A19 5 D18 0 H 19 B21 6 A20 5 D19 0 Variables: B1 2.0175 B2 1.99375 B3 2.01746 B4 2.17053 B5 1.45863 B6 1.91876 B7 1.50476 B8 1.48018 B9 1.47993 B10 1.9148 B11 1.48964 B12 1.49511 B13 1.47648 B14 1.9148 B15 1.48964 B16 1.49511 B17 1.47648 B18 1.91874 B19 1.50474 B20 1.48018 B21 1.47993 A1 90.49352 A2 90.48759 A3 160.36299 A4 70.36528 A5 110.21007 A6 104.25162 A7 113.17427 A8 115.84112 A9 110.82051 A10 107.59583 A11 109.4041 A12 116.07991 A13 124.23535 A14 107.595 A15 109.40099 A16 116.083 A17 122.40014 A18 104.25554 A19 113.172 A20 115.83867 D1 180. D2 104.07899 D3 179.99737 D4 -118.35392 D5 -168.535 D6 -54.65278 D7 76.67291 D8 120.2217 D9 88.93479 D10 -156.15271 D11 -33.06638 D12 -102.34288 D13 168.79501 D14 -76.29582 D15 46.79111 D16 102.00552 D17 112.42994 D18 -133.6821 D19 -2.3673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 2.0175 calculate D2E/DX2 analytically ! ! B2 1.9938 calculate D2E/DX2 analytically ! ! B3 2.0175 calculate D2E/DX2 analytically ! ! B4 2.1705 calculate D2E/DX2 analytically ! ! B5 1.4586 calculate D2E/DX2 analytically ! ! B6 1.9188 calculate D2E/DX2 analytically ! ! B7 1.5048 calculate D2E/DX2 analytically ! ! B8 1.4802 calculate D2E/DX2 analytically ! ! B9 1.4799 calculate D2E/DX2 analytically ! ! B10 1.9148 calculate D2E/DX2 analytically ! ! B11 1.4896 calculate D2E/DX2 analytically ! ! B12 1.4951 calculate D2E/DX2 analytically ! ! B13 1.4765 calculate D2E/DX2 analytically ! ! B14 1.9148 calculate D2E/DX2 analytically ! ! B15 1.4896 calculate D2E/DX2 analytically ! ! B16 1.4951 calculate D2E/DX2 analytically ! ! B17 1.4765 calculate D2E/DX2 analytically ! ! B18 1.9187 calculate D2E/DX2 analytically ! ! B19 1.5047 calculate D2E/DX2 analytically ! ! B20 1.4802 calculate D2E/DX2 analytically ! ! B21 1.4799 calculate D2E/DX2 analytically ! ! A1 90.4935 calculate D2E/DX2 analytically ! ! A2 90.4876 calculate D2E/DX2 analytically ! ! A3 160.363 calculate D2E/DX2 analytically ! ! A4 70.3653 calculate D2E/DX2 analytically ! ! A5 110.2101 calculate D2E/DX2 analytically ! ! A6 104.2516 calculate D2E/DX2 analytically ! ! A7 113.1743 calculate D2E/DX2 analytically ! ! A8 115.8411 calculate D2E/DX2 analytically ! ! A9 110.8205 calculate D2E/DX2 analytically ! ! A10 107.5958 calculate D2E/DX2 analytically ! ! A11 109.4041 calculate D2E/DX2 analytically ! ! A12 116.0799 calculate D2E/DX2 analytically ! ! A13 124.2354 calculate D2E/DX2 analytically ! ! A14 107.595 calculate D2E/DX2 analytically ! ! A15 109.401 calculate D2E/DX2 analytically ! ! A16 116.083 calculate D2E/DX2 analytically ! ! A17 122.4001 calculate D2E/DX2 analytically ! ! A18 104.2555 calculate D2E/DX2 analytically ! ! A19 113.172 calculate D2E/DX2 analytically ! ! A20 115.8387 calculate D2E/DX2 analytically ! ! D1 180.0 calculate D2E/DX2 analytically ! ! D2 104.079 calculate D2E/DX2 analytically ! ! D3 179.9974 calculate D2E/DX2 analytically ! ! D4 -118.3539 calculate D2E/DX2 analytically ! ! D5 -168.535 calculate D2E/DX2 analytically ! ! D6 -54.6528 calculate D2E/DX2 analytically ! ! D7 76.6729 calculate D2E/DX2 analytically ! ! D8 120.2217 calculate D2E/DX2 analytically ! ! D9 88.9348 calculate D2E/DX2 analytically ! ! D10 -156.1527 calculate D2E/DX2 analytically ! ! D11 -33.0664 calculate D2E/DX2 analytically ! ! D12 -102.3429 calculate D2E/DX2 analytically ! ! D13 168.795 calculate D2E/DX2 analytically ! ! D14 -76.2958 calculate D2E/DX2 analytically ! ! D15 46.7911 calculate D2E/DX2 analytically ! ! D16 102.0055 calculate D2E/DX2 analytically ! ! D17 112.4299 calculate D2E/DX2 analytically ! ! D18 -133.6821 calculate D2E/DX2 analytically ! ! D19 -2.3673 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 78 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 2.017500 3 9 0 1.993680 0.000000 -0.017173 4 9 0 -0.034544 0.000000 -2.017161 5 6 0 -2.042688 -0.707517 0.195042 6 6 0 -2.045802 0.707315 -0.159709 7 14 0 -2.364186 -1.319411 1.984977 8 1 0 -3.686425 -2.032781 1.900721 9 1 0 -1.395123 -2.344666 2.432964 10 1 0 -2.563700 -0.262816 3.001838 11 14 0 -2.391634 -2.128509 -1.040068 12 1 0 -2.028304 -3.407836 -0.368988 13 1 0 -3.860323 -2.202677 -1.309867 14 1 0 -1.682346 -2.053672 -2.332859 15 14 0 -2.373536 2.128330 1.081163 16 1 0 -2.021940 3.407650 0.403842 17 1 0 -3.837387 2.202367 1.376122 18 1 0 -1.642147 2.053655 2.361586 19 14 0 -2.398228 1.319144 -1.943818 20 1 0 -3.719023 2.032114 -1.836914 21 1 0 -1.437222 2.344611 -2.408378 22 1 0 -2.614747 0.262464 -2.957106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Pt 0.000000 2 F 2.017500 0.000000 3 F 1.993754 2.848623 0.000000 4 F 2.017457 4.034809 2.848446 0.000000 5 C 2.170529 2.827456 4.103399 3.070352 0.000000 6 C 2.170509 3.070153 4.103417 2.827646 1.458632 7 Si 3.357135 2.707634 4.973977 4.815099 1.918760 8 H 4.618947 4.211361 6.330411 5.728720 2.714321 9 H 3.655563 2.759789 4.794227 5.210782 2.847437 10 H 3.956344 2.758722 5.472953 5.626371 2.889172 11 Si 3.366334 4.427096 4.980747 3.322820 1.914805 12 H 3.982903 4.628465 5.283321 4.278423 2.758634 13 H 4.633533 5.552049 6.386877 4.470865 2.793573 14 H 3.534132 5.096419 4.805532 2.651884 2.886566 15 Si 3.366360 3.322678 4.980834 4.427221 2.989431 16 H 3.982889 4.278342 5.283421 4.628507 4.120513 17 H 4.633537 4.470718 6.386942 5.552152 3.617087 18 H 3.534294 2.651894 4.805749 5.096597 3.532480 19 Si 3.357092 4.814943 4.974028 2.707863 2.967909 20 H 4.618969 5.728623 6.330555 4.211575 3.800595 21 H 3.655556 5.210681 4.794387 2.760028 4.057077 22 H 3.956042 5.626055 5.472631 2.758592 3.347260 6 7 8 9 10 6 C 0.000000 7 Si 2.967940 0.000000 8 H 3.800677 1.504763 0.000000 9 H 4.057084 1.480177 2.372893 0.000000 10 H 3.347350 1.479934 2.367646 2.454239 0.000000 11 Si 2.989403 3.131499 3.214636 3.619629 4.455044 12 H 4.120507 3.164725 3.129172 3.063036 4.641150 13 H 3.617099 3.724859 3.219779 4.483989 4.902560 14 H 3.532384 4.432578 4.684012 4.783330 5.695871 15 Si 1.914799 3.564251 4.439617 4.774134 3.072903 16 H 2.758616 4.996221 5.882979 6.131833 4.529393 17 H 2.793516 3.865740 4.270184 5.268499 3.215954 18 H 2.886606 3.469979 4.592432 4.405831 2.573951 19 Si 1.918745 4.732711 5.260735 5.795338 5.195141 20 H 2.714364 5.260717 5.522169 6.541298 5.478594 21 H 2.847388 5.795333 6.541316 6.740155 6.110488 22 H 2.889121 5.195121 5.478606 6.110439 5.982268 11 12 13 14 15 11 Si 0.000000 12 H 1.489643 0.000000 13 H 1.495106 2.386201 0.000000 14 H 1.476482 2.410443 2.410871 0.000000 15 Si 4.756115 5.733347 5.165770 5.442650 0.000000 16 H 5.733289 6.859166 6.147537 6.118079 1.489645 17 H 5.165719 6.147566 5.159406 6.042732 1.495105 18 H 5.442745 6.118254 6.042866 6.237753 1.476479 19 Si 3.564144 4.996126 3.865597 3.469832 3.131437 20 H 4.439336 5.882720 4.269800 4.592131 3.214773 21 H 4.774094 6.131814 5.268394 4.405756 3.619442 22 H 3.072713 4.529169 3.215863 2.573624 4.455026 16 17 18 19 20 16 H 0.000000 17 H 2.386185 0.000000 18 H 2.410457 2.410878 0.000000 19 Si 3.164641 3.724682 4.432568 0.000000 20 H 3.129405 3.219719 4.684152 1.504744 0.000000 21 H 3.062765 4.483688 4.783221 1.480179 2.372940 22 H 4.641076 4.902543 5.695858 1.479935 2.367682 21 22 21 H 0.000000 22 H 2.454181 0.000000 Stoichiometry C2H12F3PtSi4(1-) Framework group C1[X(C2H12F3PtSi4)] Deg. of freedom 60 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 78 0 -0.923135 -0.000039 -0.000045 2 9 0 -0.905592 -1.829498 -0.850385 3 9 0 -2.916889 -0.000209 -0.000067 4 9 0 -0.906132 1.829386 0.850277 5 6 0 1.121190 -0.458989 0.566784 6 6 0 1.121183 0.459071 -0.566696 7 14 0 1.458257 -2.337466 0.368413 8 1 0 2.779731 -2.551306 1.055646 9 1 0 0.493152 -3.183494 1.105797 10 1 0 1.666577 -2.812624 -1.017600 11 14 0 1.459420 0.064814 2.377228 12 1 0 1.101973 -1.085821 3.253189 13 1 0 2.925710 0.289801 2.563549 14 1 0 0.738916 1.263053 2.851669 15 14 0 1.459657 -0.064604 -2.377125 16 1 0 1.102151 1.086041 -3.253052 17 1 0 2.926015 -0.289306 -2.563253 18 1 0 0.739431 -1.262936 -2.851746 19 14 0 1.458065 2.337559 -0.368268 20 1 0 2.779722 2.551563 -1.055058 21 1 0 0.493030 3.183463 -1.105887 22 1 0 1.665794 2.812725 1.017832 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5552512 0.4694155 0.4375379 Standard basis: LANL2DZ (5D, 7F) There are 123 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. 123 basis functions, 264 primitive gaussians, 125 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 581.6183473254 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2701 NPrTT= 13561 LenC2= 2677 LenP2D= 10119. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 123 RedAO= T NBF= 123 NBsUse= 123 1.00D-06 NBFU= 123 Defaulting to unpruned grid for atomic number 78. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.90D-02 ExpMax= 1.00D+04 ExpMxC= 3.50D+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 78. Defaulting to unpruned grid for atomic number 78. 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) 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) 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=32616745. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 3 forward-backward iterations SCF Done: E(RB3LYP) = -517.753438121 A.U. after 21 cycles Convg = 0.9660D-09 -V/T = 2.2198 Range of M.O.s used for correlation: 1 123 NBasis= 123 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 123 NOA= 43 NOB= 43 NVA= 80 NVB= 80 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2701 NPrTT= 13561 LenC2= 2677 LenP2D= 10119. LDataN: DoStor=T MaxTD1= 7 Len= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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 78. Defaulting to unpruned grid for atomic number 78. 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=1111111111111111111111 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 78. Keep R1 ints in memory in canonical form, NReq=31839991. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5. 66 vectors produced by pass 0 Test12= 4.99D-15 1.45D-09 XBig12= 2.14D+02 8.94D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 4.99D-15 1.45D-09 XBig12= 6.08D+01 2.41D+00. 66 vectors produced by pass 2 Test12= 4.99D-15 1.45D-09 XBig12= 1.12D+00 3.01D-01. 66 vectors produced by pass 3 Test12= 4.99D-15 1.45D-09 XBig12= 2.57D-03 9.74D-03. 66 vectors produced by pass 4 Test12= 4.99D-15 1.45D-09 XBig12= 4.38D-06 4.28D-04. 33 vectors produced by pass 5 Test12= 4.99D-15 1.45D-09 XBig12= 6.24D-09 1.24D-05. 4 vectors produced by pass 6 Test12= 4.99D-15 1.45D-09 XBig12= 6.23D-12 3.07D-07. 3 vectors produced by pass 7 Test12= 4.99D-15 1.45D-09 XBig12= 5.97D-15 1.18D-08. Inverted reduced A of dimension 370 with in-core refinement. Isotropic polarizability for W= 0.000000 150.42 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -24.48077 -24.48076 -24.46262 -10.10265 -10.10231 Alpha occ. eigenvalues -- -3.84364 -2.07128 -2.06339 -2.03162 -0.93939 Alpha occ. eigenvalues -- -0.92927 -0.91321 -0.66381 -0.51055 -0.44645 Alpha occ. eigenvalues -- -0.44198 -0.41881 -0.35436 -0.31239 -0.30464 Alpha occ. eigenvalues -- -0.29783 -0.29401 -0.26447 -0.25961 -0.25410 Alpha occ. eigenvalues -- -0.25253 -0.24448 -0.24266 -0.23626 -0.22808 Alpha occ. eigenvalues -- -0.22796 -0.21801 -0.21672 -0.20981 -0.19865 Alpha occ. eigenvalues -- -0.19335 -0.18204 -0.17075 -0.16089 -0.14401 Alpha occ. eigenvalues -- -0.13232 -0.11999 -0.11585 Alpha virt. eigenvalues -- 0.06297 0.06870 0.12363 0.14131 0.14702 Alpha virt. eigenvalues -- 0.15531 0.16135 0.17694 0.17954 0.18119 Alpha virt. eigenvalues -- 0.19053 0.19103 0.19624 0.21626 0.22504 Alpha virt. eigenvalues -- 0.22919 0.24246 0.25138 0.27019 0.27351 Alpha virt. eigenvalues -- 0.27479 0.27524 0.30818 0.32876 0.37950 Alpha virt. eigenvalues -- 0.39552 0.40654 0.41011 0.41864 0.41892 Alpha virt. eigenvalues -- 0.45307 0.45331 0.46888 0.47232 0.48281 Alpha virt. eigenvalues -- 0.49013 0.51264 0.51623 0.55721 0.56417 Alpha virt. eigenvalues -- 0.60897 0.63031 0.66038 0.67034 0.68124 Alpha virt. eigenvalues -- 0.74198 0.79815 0.82915 0.95084 0.97713 Alpha virt. eigenvalues -- 1.04550 1.10690 1.11279 1.12100 1.12107 Alpha virt. eigenvalues -- 1.13593 1.14993 1.15893 1.16470 1.18654 Alpha virt. eigenvalues -- 1.21393 1.22028 1.23650 1.24923 1.25400 Alpha virt. eigenvalues -- 1.25513 1.26557 1.27514 1.30062 1.32081 Alpha virt. eigenvalues -- 1.40593 1.49279 2.02917 2.19223 2.39013 Alpha virt. eigenvalues -- 4.41821 9.84350 11.01260 12.09995 13.10341 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Pt 17.003344 0.163027 0.179750 0.163033 0.063688 0.063670 2 F 0.163027 9.295470 -0.002490 -0.000321 -0.022351 -0.009714 3 F 0.179750 -0.002490 9.303947 -0.002492 -0.001915 -0.001916 4 F 0.163033 -0.000321 -0.002492 9.295463 -0.009711 -0.022346 5 C 0.063688 -0.022351 -0.001915 -0.009711 6.543451 -0.074987 6 C 0.063670 -0.009714 -0.001916 -0.022346 -0.074987 6.543512 7 Si -0.072559 0.049307 -0.000279 -0.000173 0.213851 -0.040437 8 H 0.004554 0.000277 0.000000 0.000000 -0.045794 -0.001863 9 H -0.001913 -0.005218 0.000002 -0.000001 -0.016629 0.001302 10 H -0.002245 -0.006474 0.000000 0.000000 -0.029606 0.005376 11 Si -0.060217 0.001081 -0.000313 0.001028 0.222051 -0.036505 12 H -0.000887 -0.000004 0.000000 0.000032 -0.034641 0.000751 13 H 0.003670 0.000000 0.000000 0.000022 -0.032132 -0.001992 14 H -0.003010 -0.000002 0.000000 0.001082 -0.031414 0.006311 15 Si -0.060218 0.001033 -0.000313 0.001079 -0.036506 0.222056 16 H -0.000887 0.000032 0.000000 -0.000004 0.000751 -0.034644 17 H 0.003670 0.000022 0.000000 0.000000 -0.001992 -0.032139 18 H -0.003008 0.001081 0.000000 -0.000002 0.006309 -0.031408 19 Si -0.072552 -0.000173 -0.000278 0.049295 -0.040437 0.213840 20 H 0.004555 0.000000 0.000000 0.000277 -0.001865 -0.045786 21 H -0.001913 -0.000001 0.000002 -0.005214 0.001303 -0.016632 22 H -0.002249 0.000000 0.000000 -0.006474 0.005378 -0.029611 7 8 9 10 11 12 1 Pt -0.072559 0.004554 -0.001913 -0.002245 -0.060217 -0.000887 2 F 0.049307 0.000277 -0.005218 -0.006474 0.001081 -0.000004 3 F -0.000279 0.000000 0.000002 0.000000 -0.000313 0.000000 4 F -0.000173 0.000000 -0.000001 0.000000 0.001028 0.000032 5 C 0.213851 -0.045794 -0.016629 -0.029606 0.222051 -0.034641 6 C -0.040437 -0.001863 0.001302 0.005376 -0.036505 0.000751 7 Si 2.193126 0.337620 0.377184 0.377222 -0.042872 0.008447 8 H 0.337620 0.896054 -0.025217 -0.026467 0.012539 -0.001261 9 H 0.377184 -0.025217 0.759796 -0.009566 -0.001801 -0.000259 10 H 0.377222 -0.026467 -0.009566 0.786675 0.000340 0.000034 11 Si -0.042872 0.012539 -0.001801 0.000340 2.231256 0.369801 12 H 0.008447 -0.001261 -0.000259 0.000034 0.369801 0.802066 13 H -0.000287 -0.000509 0.000022 -0.000001 0.358901 -0.019056 14 H 0.000231 0.000031 -0.000006 -0.000002 0.394957 -0.016111 15 Si -0.015632 -0.000395 0.000123 0.004653 0.009005 -0.000069 16 H 0.000325 0.000000 0.000000 0.000029 -0.000069 0.000000 17 H 0.000702 -0.000005 0.000001 -0.000452 -0.000218 0.000000 18 H -0.004511 0.000010 0.000010 -0.001209 0.000045 0.000000 19 Si 0.007723 -0.000282 -0.000048 0.000191 -0.015640 0.000325 20 H -0.000282 0.000001 0.000000 0.000000 -0.000395 0.000000 21 H -0.000048 0.000000 0.000000 0.000000 0.000122 0.000000 22 H 0.000191 0.000000 0.000000 0.000000 0.004652 0.000029 13 14 15 16 17 18 1 Pt 0.003670 -0.003010 -0.060218 -0.000887 0.003670 -0.003008 2 F 0.000000 -0.000002 0.001033 0.000032 0.000022 0.001081 3 F 0.000000 0.000000 -0.000313 0.000000 0.000000 0.000000 4 F 0.000022 0.001082 0.001079 -0.000004 0.000000 -0.000002 5 C -0.032132 -0.031414 -0.036506 0.000751 -0.001992 0.006309 6 C -0.001992 0.006311 0.222056 -0.034644 -0.032139 -0.031408 7 Si -0.000287 0.000231 -0.015632 0.000325 0.000702 -0.004511 8 H -0.000509 0.000031 -0.000395 0.000000 -0.000005 0.000010 9 H 0.000022 -0.000006 0.000123 0.000000 0.000001 0.000010 10 H -0.000001 -0.000002 0.004653 0.000029 -0.000452 -0.001209 11 Si 0.358901 0.394957 0.009005 -0.000069 -0.000218 0.000045 12 H -0.019056 -0.016111 -0.000069 0.000000 0.000000 0.000000 13 H 0.828480 -0.018532 -0.000218 0.000000 0.000003 0.000000 14 H -0.018532 0.718247 0.000045 0.000000 0.000000 0.000000 15 Si -0.000218 0.000045 2.231243 0.369801 0.358907 0.394952 16 H 0.000000 0.000000 0.369801 0.802069 -0.019057 -0.016110 17 H 0.000003 0.000000 0.358907 -0.019057 0.828478 -0.018531 18 H 0.000000 0.000000 0.394952 -0.016110 -0.018531 0.718251 19 Si 0.000703 -0.004515 -0.042881 0.008449 -0.000287 0.000231 20 H -0.000005 0.000010 0.012537 -0.001261 -0.000509 0.000031 21 H 0.000001 0.000010 -0.001803 -0.000259 0.000022 -0.000006 22 H -0.000452 -0.001210 0.000340 0.000034 -0.000001 -0.000002 19 20 21 22 1 Pt -0.072552 0.004555 -0.001913 -0.002249 2 F -0.000173 0.000000 -0.000001 0.000000 3 F -0.000278 0.000000 0.000002 0.000000 4 F 0.049295 0.000277 -0.005214 -0.006474 5 C -0.040437 -0.001865 0.001303 0.005378 6 C 0.213840 -0.045786 -0.016632 -0.029611 7 Si 0.007723 -0.000282 -0.000048 0.000191 8 H -0.000282 0.000001 0.000000 0.000000 9 H -0.000048 0.000000 0.000000 0.000000 10 H 0.000191 0.000000 0.000000 0.000000 11 Si -0.015640 -0.000395 0.000122 0.004652 12 H 0.000325 0.000000 0.000000 0.000029 13 H 0.000703 -0.000005 0.000001 -0.000452 14 H -0.004515 0.000010 0.000010 -0.001210 15 Si -0.042881 0.012537 -0.001803 0.000340 16 H 0.008449 -0.001261 -0.000259 0.000034 17 H -0.000287 -0.000509 0.000022 -0.000001 18 H 0.000231 0.000031 -0.000006 -0.000002 19 Si 2.193157 0.337622 0.377182 0.377235 20 H 0.337622 0.896031 -0.025213 -0.026463 21 H 0.377182 -0.025213 0.759807 -0.009568 22 H 0.377235 -0.026463 -0.009568 0.786648 Mulliken atomic charges: 1 1 Pt 0.628697 2 F -0.464581 3 F -0.473702 4 F -0.464574 5 C -0.676803 6 C -0.676839 7 Si 0.611152 8 H -0.149295 9 H -0.077782 10 H -0.098497 11 Si 0.552253 12 H -0.109196 13 H -0.118618 14 H -0.046121 15 Si 0.552263 16 H -0.109197 17 H -0.118615 18 H -0.046131 19 Si 0.611140 20 H -0.149285 21 H -0.077791 22 H -0.098478 Sum of Mulliken atomic charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Pt 0.628697 2 F -0.464581 3 F -0.473702 4 F -0.464574 5 C -0.676803 6 C -0.676839 7 Si 0.285578 11 Si 0.278318 15 Si 0.278320 19 Si 0.285587 Sum of Mulliken charges with hydrogens summed into heavy atoms = -1.00000 APT atomic charges: 1 1 Pt 0.576214 2 F -0.567774 3 F -0.671692 4 F -0.567743 5 C -0.261524 6 C -0.261577 7 Si 0.966891 8 H -0.305050 9 H -0.225479 10 H -0.244652 11 Si 0.910447 12 H -0.248254 13 H -0.276669 14 H -0.200172 15 Si 0.910455 16 H -0.248254 17 H -0.276671 18 H -0.200181 19 Si 0.966824 20 H -0.305027 21 H -0.225483 22 H -0.244627 Sum of APT charges= -1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Pt 0.576214 2 F -0.567774 3 F -0.671692 4 F -0.567743 5 C -0.261524 6 C -0.261577 7 Si 0.191709 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 Si 0.185352 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 Si 0.185350 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 Si 0.191686 20 H 0.000000 21 H 0.000000 22 H 0.000000 Sum of APT charges= -1.00000 Electronic spatial extent (au): = 1995.0670 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5021 Y= 0.0005 Z= 0.0000 Tot= 5.5021 Quadrupole moment (field-independent basis, Debye-Ang): XX= -137.8216 YY= -125.5788 ZZ= -115.5504 XY= 0.0006 XZ= -0.0004 YZ= -3.6186 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.5046 YY= 0.7381 ZZ= 10.7665 XY= 0.0006 XZ= -0.0004 YZ= -3.6186 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -130.4272 YYY= -0.0059 ZZZ= -0.0097 XYY= -49.1783 XXY= -0.0015 XXZ= -0.0049 XZZ= -60.7331 YZZ= -0.0007 YYZ= -0.0018 XYZ= 11.9872 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1807.3393 YYYY= -1518.5044 ZZZZ= -1381.3091 XXXY= -0.0029 XXXZ= -0.0021 YYYX= 0.0062 YYYZ= 19.1395 ZZZX= -0.0042 ZZZY= 41.6250 XXYY= -549.9637 XXZZ= -520.4371 YYZZ= -505.6201 XXYZ= 16.8524 YYXZ= -0.0006 ZZXY= 0.0045 N-N= 5.816183473254D+02 E-N=-2.357154208277D+03 KE= 4.244432476968D+02 Exact polarizability: 152.130 -0.001 151.670 0.000 -2.270 147.470 Approx polarizability: 269.799 -0.001 227.777 0.001 4.365 212.946 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2701 NPrTT= 13561 LenC2= 2702 LenP2D= 12979. LDataN: DoStor=T MaxTD1= 8 Len= 415 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 78. Defaulting to unpruned grid for atomic number 78. DSYEVD returned Info= 100 IAlg= 4 N= 66 NDim= 66 NE2= 7148578 trying DSYEV. Full mass-weighted force constant matrix: Low frequencies --- -4.2047 0.0002 0.0005 0.0007 3.8162 7.8538 Low frequencies --- 66.8679 87.8580 94.5271 Diagonal vibrational polarizability: 40.8671871 41.2432941 38.6538431 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 -- 66.8675 87.8579 94.5269 Red. masses -- 4.6945 5.2058 2.5937 Frc consts -- 0.0124 0.0237 0.0137 IR Inten -- 0.0704 1.2783 0.0007 Atom AN X Y Z X Y Z X Y Z 1 78 0.00 0.00 0.00 0.00 0.01 0.00 0.02 0.00 0.00 2 9 -0.02 -0.12 0.25 0.00 0.03 -0.03 0.02 0.01 -0.02 3 9 0.00 0.00 0.00 0.00 -0.15 0.35 0.02 0.00 0.00 4 9 -0.02 0.12 -0.25 0.00 0.03 -0.03 0.02 -0.01 0.02 5 6 0.01 -0.01 -0.01 -0.02 0.02 -0.04 0.01 0.01 0.00 6 6 0.01 0.01 0.01 0.02 0.02 -0.04 0.01 -0.01 0.00 7 14 0.06 0.01 -0.09 -0.02 0.01 -0.06 0.07 0.02 0.02 8 1 0.16 0.08 -0.25 -0.03 0.01 -0.05 0.04 0.05 0.08 9 1 0.21 -0.07 0.02 -0.03 0.00 -0.09 0.06 -0.02 -0.04 10 1 -0.07 0.05 -0.12 0.00 0.04 -0.07 0.14 0.04 0.03 11 14 -0.05 -0.05 0.01 -0.15 -0.03 -0.01 -0.14 -0.01 0.04 12 1 0.16 -0.15 -0.04 -0.47 0.04 -0.05 -0.49 0.06 -0.01 13 1 -0.09 0.23 0.03 -0.13 -0.30 0.17 -0.12 -0.30 0.26 14 1 -0.29 -0.21 0.05 0.02 0.11 -0.10 0.03 0.13 -0.07 15 14 -0.05 0.05 -0.01 0.15 -0.03 -0.01 -0.14 0.01 -0.04 16 1 0.16 0.15 0.04 0.47 0.04 -0.05 -0.49 -0.06 0.01 17 1 -0.09 -0.23 -0.03 0.13 -0.30 0.17 -0.12 0.30 -0.26 18 1 -0.29 0.21 -0.05 -0.02 0.11 -0.10 0.03 -0.13 0.07 19 14 0.06 -0.01 0.09 0.02 0.01 -0.06 0.07 -0.02 -0.02 20 1 0.16 -0.08 0.25 0.03 0.01 -0.05 0.04 -0.05 -0.08 21 1 0.21 0.07 -0.02 0.03 0.00 -0.09 0.06 0.02 0.04 22 1 -0.07 -0.05 0.12 0.00 0.04 -0.07 0.14 -0.04 -0.03 4 5 6 A A A Frequencies -- 103.8912 115.6538 120.4497 Red. masses -- 4.2611 2.3724 2.2766 Frc consts -- 0.0271 0.0187 0.0195 IR Inten -- 1.3708 0.9834 0.6431 Atom AN X Y Z X Y Z X Y Z 1 78 0.00 -0.01 0.02 -0.02 0.00 0.00 0.00 -0.01 -0.02 2 9 -0.11 -0.01 0.04 -0.02 0.04 -0.09 -0.12 0.00 -0.02 3 9 0.00 0.20 -0.10 -0.02 0.00 0.00 0.00 0.06 0.12 4 9 0.11 -0.01 0.04 -0.02 -0.04 0.09 0.12 0.00 -0.02 5 6 0.02 -0.01 0.00 -0.01 0.01 0.01 0.00 -0.02 -0.01 6 6 -0.02 -0.01 0.00 -0.01 -0.01 -0.01 0.00 -0.02 -0.01 7 14 0.14 0.03 -0.06 0.10 0.04 -0.02 0.04 -0.01 0.04 8 1 0.19 0.07 -0.14 0.12 0.10 -0.05 0.05 0.02 0.02 9 1 0.22 -0.07 -0.07 0.15 -0.04 -0.05 0.05 0.01 0.09 10 1 0.07 0.11 -0.10 0.09 0.11 -0.04 -0.01 -0.06 0.05 11 14 -0.06 -0.05 0.02 -0.03 0.06 0.00 -0.04 0.03 -0.01 12 1 -0.35 0.01 -0.01 0.31 -0.05 -0.01 0.32 -0.09 -0.02 13 1 -0.04 -0.33 0.16 -0.07 0.42 -0.07 -0.09 0.41 -0.08 14 1 0.13 0.08 -0.04 -0.31 -0.13 0.07 -0.34 -0.19 0.07 15 14 0.06 -0.05 0.02 -0.03 -0.06 0.00 0.04 0.03 -0.01 16 1 0.35 0.01 -0.01 0.31 0.05 0.01 -0.32 -0.09 -0.02 17 1 0.04 -0.33 0.16 -0.07 -0.42 0.07 0.09 0.41 -0.08 18 1 -0.13 0.08 -0.04 -0.31 0.13 -0.07 0.34 -0.18 0.07 19 14 -0.14 0.03 -0.06 0.10 -0.04 0.02 -0.04 -0.01 0.04 20 1 -0.19 0.07 -0.14 0.12 -0.10 0.05 -0.05 0.02 0.02 21 1 -0.22 -0.07 -0.07 0.15 0.04 0.05 -0.05 0.01 0.09 22 1 -0.07 0.10 -0.10 0.09 -0.11 0.04 0.01 -0.06 0.05 7 8 9 A A A Frequencies -- 151.1044 155.4585 165.4930 Red. masses -- 2.9325 2.7223 5.9140 Frc consts -- 0.0394 0.0388 0.0954 IR Inten -- 0.6798 4.4999 3.4681 Atom AN X Y Z X Y Z X Y Z 1 78 0.00 0.03 0.02 0.05 0.00 0.00 0.00 -0.03 0.05 2 9 0.13 0.05 -0.02 0.06 0.01 -0.02 0.02 -0.06 0.10 3 9 0.00 0.02 -0.01 0.05 0.00 0.00 0.00 0.07 -0.14 4 9 -0.13 0.05 -0.02 0.06 -0.01 0.02 -0.02 -0.06 0.10 5 6 0.01 -0.04 -0.01 0.02 0.00 0.00 0.00 0.00 -0.05 6 6 -0.01 -0.04 -0.01 0.02 0.00 0.00 0.00 0.00 -0.05 7 14 0.05 -0.03 -0.06 -0.11 -0.03 0.00 -0.11 -0.01 -0.10 8 1 0.05 0.01 -0.03 -0.13 -0.12 0.03 -0.07 -0.08 -0.18 9 1 0.07 -0.08 -0.08 -0.17 0.04 0.00 -0.08 0.01 -0.04 10 1 0.10 -0.03 -0.05 -0.11 -0.04 0.00 -0.18 0.00 -0.12 11 14 -0.03 -0.09 0.00 -0.09 0.02 0.02 -0.13 0.12 -0.07 12 1 0.28 -0.23 -0.06 0.19 -0.10 -0.02 0.00 0.11 -0.03 13 1 -0.08 0.27 -0.01 -0.15 0.37 0.05 -0.17 0.35 0.00 14 1 -0.33 -0.30 0.09 -0.39 -0.18 0.05 -0.33 0.03 -0.18 15 14 0.03 -0.09 0.00 -0.09 -0.02 -0.02 0.13 0.12 -0.07 16 1 -0.28 -0.23 -0.06 0.18 0.10 0.02 0.00 0.11 -0.03 17 1 0.08 0.27 -0.01 -0.14 -0.37 -0.05 0.17 0.35 0.00 18 1 0.33 -0.30 0.09 -0.39 0.18 -0.05 0.33 0.03 -0.18 19 14 -0.05 -0.03 -0.06 -0.11 0.03 0.00 0.11 -0.01 -0.10 20 1 -0.05 0.00 -0.03 -0.13 0.12 -0.03 0.07 -0.08 -0.18 21 1 -0.07 -0.08 -0.08 -0.18 -0.04 0.00 0.08 0.01 -0.04 22 1 -0.10 -0.03 -0.05 -0.11 0.04 0.00 0.18 0.00 -0.12 10 11 12 A A A Frequencies -- 191.8983 203.1635 219.7553 Red. masses -- 5.4008 9.0252 3.4336 Frc consts -- 0.1172 0.2195 0.0977 IR Inten -- 7.1290 4.0802 2.9785 Atom AN X Y Z X Y Z X Y Z 1 78 0.00 -0.04 0.05 0.00 0.00 -0.04 0.00 0.00 0.00 2 9 0.04 0.10 -0.25 0.23 -0.12 0.13 -0.05 0.01 -0.01 3 9 0.00 0.15 0.03 0.00 0.38 0.21 0.00 0.00 0.00 4 9 -0.04 0.10 -0.25 -0.23 -0.12 0.13 -0.05 -0.01 0.01 5 6 0.02 -0.05 0.02 0.01 -0.03 -0.06 0.01 0.00 0.00 6 6 -0.02 -0.05 0.02 -0.01 -0.03 -0.06 0.01 0.00 0.00 7 14 0.02 -0.05 0.01 0.03 -0.05 0.10 0.03 0.00 0.15 8 1 -0.12 -0.15 0.23 0.03 0.07 0.14 0.05 0.06 0.12 9 1 -0.16 -0.08 -0.25 0.06 0.01 0.20 0.04 0.09 0.27 10 1 0.23 0.08 0.00 0.08 -0.20 0.16 -0.05 -0.14 0.18 11 14 0.01 0.07 -0.02 -0.01 0.02 -0.09 0.01 -0.14 0.05 12 1 -0.14 0.20 0.09 -0.20 0.11 -0.05 0.22 -0.29 -0.08 13 1 0.02 -0.04 0.01 0.02 -0.18 -0.05 -0.02 0.06 0.02 14 1 0.10 0.19 -0.18 0.15 0.14 -0.15 -0.15 -0.29 0.21 15 14 -0.01 0.07 -0.02 0.01 0.02 -0.09 0.01 0.14 -0.05 16 1 0.14 0.20 0.09 0.20 0.11 -0.05 0.22 0.29 0.08 17 1 -0.02 -0.04 0.01 -0.02 -0.17 -0.05 -0.02 -0.06 -0.02 18 1 -0.10 0.19 -0.18 -0.15 0.14 -0.15 -0.15 0.29 -0.21 19 14 -0.02 -0.05 0.01 -0.03 -0.05 0.10 0.03 0.00 -0.15 20 1 0.12 -0.15 0.23 -0.03 0.07 0.14 0.05 -0.06 -0.12 21 1 0.16 -0.08 -0.25 -0.06 0.01 0.20 0.04 -0.09 -0.27 22 1 -0.23 0.08 0.00 -0.08 -0.20 0.15 -0.05 0.14 -0.18 13 14 15 A A A Frequencies -- 225.4684 227.0333 246.4073 Red. masses -- 5.3485 6.6393 4.2920 Frc consts -- 0.1602 0.2016 0.1535 IR Inten -- 0.2867 10.7612 0.7054 Atom AN X Y Z X Y Z X Y Z 1 78 0.00 0.03 0.03 -0.06 0.00 0.00 0.00 0.04 -0.02 2 9 -0.03 0.07 0.01 0.35 -0.03 0.03 -0.01 0.00 0.07 3 9 0.00 -0.17 -0.13 -0.09 0.00 0.00 0.00 -0.09 0.02 4 9 0.03 0.07 0.01 0.35 0.03 -0.03 0.01 0.00 0.07 5 6 0.03 -0.04 -0.12 -0.06 0.03 0.02 -0.02 -0.13 0.09 6 6 -0.03 -0.04 -0.12 -0.06 -0.03 -0.02 0.02 -0.13 0.09 7 14 0.06 -0.07 0.12 -0.01 0.05 0.02 0.06 -0.14 -0.04 8 1 0.10 0.04 0.08 -0.12 0.10 0.26 0.06 -0.15 -0.04 9 1 0.08 0.08 0.31 -0.06 -0.08 -0.20 0.10 -0.32 -0.20 10 1 -0.06 -0.31 0.18 0.33 0.15 0.03 0.12 0.09 -0.11 11 14 -0.04 0.00 -0.15 0.02 -0.04 0.04 0.01 0.10 0.05 12 1 -0.22 0.04 -0.16 0.11 -0.12 -0.03 0.00 0.26 0.25 13 1 -0.04 -0.15 -0.03 0.02 -0.01 -0.03 0.02 0.08 -0.04 14 1 0.03 0.06 -0.20 0.01 -0.11 0.20 0.06 0.20 -0.17 15 14 0.04 0.00 -0.15 0.02 0.04 -0.04 -0.01 0.10 0.05 16 1 0.22 0.04 -0.16 0.11 0.12 0.03 0.00 0.26 0.25 17 1 0.04 -0.15 -0.03 0.02 0.01 0.03 -0.02 0.08 -0.04 18 1 -0.03 0.06 -0.20 0.01 0.11 -0.20 -0.06 0.20 -0.17 19 14 -0.06 -0.07 0.12 -0.01 -0.05 -0.02 -0.06 -0.14 -0.04 20 1 -0.10 0.04 0.08 -0.12 -0.10 -0.26 -0.06 -0.15 -0.04 21 1 -0.08 0.08 0.31 -0.06 0.08 0.20 -0.10 -0.32 -0.20 22 1 0.06 -0.31 0.18 0.34 -0.16 -0.03 -0.12 0.09 -0.11 16 17 18 A A A Frequencies -- 262.0738 269.0796 277.7722 Red. masses -- 1.4029 1.1714 2.8808 Frc consts -- 0.0568 0.0500 0.1310 IR Inten -- 1.7238 0.6518 0.3639 Atom AN X Y Z X Y Z X Y Z 1 78 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 9 -0.07 -0.01 0.02 0.02 0.02 -0.04 -0.01 0.01 -0.01 3 9 0.02 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 4 9 -0.07 0.01 -0.02 -0.02 0.02 -0.04 -0.01 -0.01 0.01 5 6 0.00 0.02 0.02 0.00 -0.01 0.02 -0.02 0.06 0.05 6 6 0.00 -0.02 -0.02 0.00 -0.01 0.02 -0.02 -0.06 -0.05 7 14 -0.01 0.03 0.00 0.00 -0.01 -0.01 -0.05 0.12 -0.02 8 1 -0.18 -0.07 0.29 0.19 0.05 -0.35 0.12 0.13 -0.34 9 1 -0.19 -0.07 -0.37 0.19 0.06 0.34 0.14 0.11 0.22 10 1 0.33 0.24 -0.03 -0.39 -0.15 -0.02 -0.36 0.13 -0.07 11 14 0.02 0.00 0.04 0.01 0.01 0.03 0.02 0.01 0.11 12 1 0.04 -0.04 -0.01 -0.02 0.04 0.05 -0.05 -0.02 0.03 13 1 0.01 0.01 0.04 0.01 -0.01 0.03 0.04 -0.10 0.12 14 1 -0.01 -0.03 0.10 0.02 0.04 -0.01 0.11 0.03 0.21 15 14 0.02 0.00 -0.04 -0.01 0.01 0.03 0.02 -0.01 -0.11 16 1 0.04 0.04 0.01 0.02 0.04 0.05 -0.05 0.02 -0.03 17 1 0.01 -0.01 -0.04 -0.01 -0.01 0.03 0.04 0.10 -0.12 18 1 -0.01 0.03 -0.10 -0.02 0.04 -0.01 0.11 -0.03 -0.21 19 14 -0.01 -0.03 0.00 0.00 -0.01 -0.01 -0.05 -0.12 0.02 20 1 -0.18 0.07 -0.29 -0.19 0.05 -0.35 0.12 -0.13 0.34 21 1 -0.19 0.07 0.37 -0.19 0.06 0.34 0.14 -0.11 -0.22 22 1 0.33 -0.24 0.03 0.39 -0.14 -0.02 -0.36 -0.13 0.06 19 20 21 A A A Frequencies -- 341.9181 417.9500 428.3378 Red. masses -- 5.9121 2.3752 3.6420 Frc consts -- 0.4072 0.2445 0.3937 IR Inten -- 6.7057 0.0896 0.3276 Atom AN X Y Z X Y Z X Y Z 1 78 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 2 9 0.01 0.00 -0.01 0.00 0.00 0.01 0.01 -0.01 0.00 3 9 -0.06 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 4 9 0.01 0.00 0.01 0.00 0.00 0.01 0.01 0.01 0.00 5 6 0.22 0.00 0.01 0.20 0.06 -0.07 0.25 0.03 -0.04 6 6 0.22 0.00 -0.01 -0.20 0.06 -0.07 0.25 -0.03 0.04 7 14 0.03 -0.15 -0.02 0.02 -0.04 -0.02 -0.01 0.11 0.00 8 1 0.02 -0.35 -0.06 -0.07 -0.25 0.08 -0.07 -0.12 0.04 9 1 -0.07 -0.01 0.00 -0.21 0.24 0.01 -0.20 0.36 0.04 10 1 -0.08 -0.15 -0.04 -0.03 -0.19 0.03 -0.06 0.04 0.02 11 14 0.05 0.05 0.18 0.03 0.02 0.05 0.01 -0.02 -0.08 12 1 -0.05 0.04 0.13 -0.14 -0.07 -0.15 -0.13 -0.07 -0.21 13 1 0.00 0.12 0.42 -0.02 0.04 0.41 -0.04 0.04 0.24 14 1 -0.09 0.03 0.03 -0.13 -0.05 0.00 -0.17 -0.07 -0.23 15 14 0.05 -0.05 -0.18 -0.03 0.02 0.05 0.01 0.02 0.08 16 1 -0.05 -0.04 -0.13 0.14 -0.07 -0.15 -0.13 0.07 0.21 17 1 0.01 -0.12 -0.42 0.02 0.04 0.41 -0.04 -0.04 -0.24 18 1 -0.09 -0.03 -0.03 0.13 -0.05 0.00 -0.17 0.07 0.23 19 14 0.03 0.15 0.02 -0.02 -0.04 -0.02 -0.01 -0.11 0.00 20 1 0.02 0.35 0.06 0.07 -0.25 0.08 -0.07 0.12 -0.04 21 1 -0.07 0.01 0.00 0.21 0.24 0.01 -0.20 -0.36 -0.04 22 1 -0.08 0.15 0.04 0.03 -0.19 0.03 -0.06 -0.04 -0.02 22 23 24 A A A Frequencies -- 501.2722 512.1349 522.8054 Red. masses -- 17.0580 14.2013 15.8822 Frc consts -- 2.5254 2.1946 2.5576 IR Inten -- 20.4119 75.6697 98.3768 Atom AN X Y Z X Y Z X Y Z 1 78 0.04 0.00 0.00 0.00 0.10 0.05 -0.08 0.00 0.00 2 9 0.01 0.54 0.26 -0.05 -0.48 -0.24 0.04 0.25 0.12 3 9 -0.41 0.00 0.00 0.00 -0.04 -0.03 0.76 0.00 0.00 4 9 0.01 -0.53 -0.26 0.05 -0.49 -0.24 0.04 -0.26 -0.12 5 6 0.02 0.01 0.01 0.01 0.01 -0.03 -0.01 0.02 0.01 6 6 0.02 -0.01 -0.01 -0.01 0.01 -0.03 -0.01 -0.02 -0.01 7 14 0.01 0.00 0.01 0.00 -0.02 -0.01 0.01 -0.03 0.01 8 1 0.00 -0.14 -0.03 0.02 0.25 0.06 0.03 -0.14 -0.07 9 1 -0.06 0.01 -0.08 0.14 -0.07 0.11 0.03 -0.13 -0.06 10 1 -0.08 0.10 -0.04 0.17 -0.14 0.06 -0.07 0.08 -0.04 11 14 -0.01 0.00 -0.03 0.01 0.01 0.01 0.00 0.01 0.00 12 1 -0.02 -0.04 -0.08 -0.09 0.03 -0.01 0.01 -0.05 -0.07 13 1 -0.01 -0.02 0.01 -0.02 0.05 0.16 0.01 -0.05 0.03 14 1 0.01 -0.02 0.05 -0.05 0.00 -0.03 0.07 -0.03 0.22 15 14 -0.01 0.00 0.03 -0.01 0.01 0.01 0.00 -0.01 0.00 16 1 -0.02 0.04 0.08 0.09 0.03 -0.01 0.01 0.05 0.07 17 1 -0.01 0.02 -0.01 0.02 0.05 0.16 0.01 0.05 -0.03 18 1 0.01 0.02 -0.05 0.05 0.00 -0.03 0.07 0.03 -0.22 19 14 0.01 0.00 -0.01 0.00 -0.02 -0.01 0.01 0.03 -0.01 20 1 0.00 0.14 0.03 -0.02 0.25 0.06 0.03 0.14 0.07 21 1 -0.06 -0.01 0.07 -0.14 -0.07 0.11 0.03 0.13 0.06 22 1 -0.08 -0.10 0.04 -0.17 -0.14 0.06 -0.07 -0.08 0.04 25 26 27 A A A Frequencies -- 551.4056 556.3308 606.0082 Red. masses -- 1.2781 1.4699 1.3048 Frc consts -- 0.2290 0.2680 0.2823 IR Inten -- 0.8305 5.3204 10.2800 Atom AN X Y Z X Y Z X Y Z 1 78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 2 9 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.02 0.01 3 9 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 4 9 0.00 0.02 0.01 0.00 0.00 0.00 0.01 0.02 0.01 5 6 0.03 0.04 0.02 -0.06 0.06 -0.04 -0.05 -0.01 -0.05 6 6 0.03 -0.04 -0.02 0.06 0.06 -0.04 0.05 -0.01 -0.05 7 14 0.00 -0.03 0.03 0.01 -0.05 -0.02 -0.02 0.00 -0.03 8 1 0.06 -0.19 -0.16 -0.01 0.03 0.04 -0.04 0.40 0.16 9 1 0.02 -0.14 -0.08 -0.01 0.01 0.01 0.12 -0.06 0.09 10 1 -0.14 0.31 -0.11 0.06 -0.19 0.04 0.23 -0.36 0.13 11 14 -0.01 0.02 -0.04 -0.02 0.04 0.02 0.02 0.00 0.03 12 1 -0.02 -0.17 -0.28 0.07 -0.14 -0.17 -0.08 0.07 0.07 13 1 0.01 -0.14 -0.03 0.04 -0.16 -0.19 -0.01 0.06 0.16 14 1 0.10 -0.07 0.37 0.21 -0.02 0.53 -0.09 0.01 -0.16 15 14 -0.01 -0.02 0.04 0.02 0.04 0.02 -0.02 0.00 0.03 16 1 -0.02 0.17 0.28 -0.07 -0.14 -0.17 0.08 0.07 0.07 17 1 0.01 0.14 0.03 -0.04 -0.16 -0.19 0.01 0.06 0.16 18 1 0.10 0.07 -0.37 -0.21 -0.02 0.53 0.09 0.01 -0.16 19 14 0.00 0.03 -0.03 -0.01 -0.05 -0.02 0.02 0.00 -0.03 20 1 0.06 0.19 0.16 0.01 0.03 0.04 0.04 0.40 0.16 21 1 0.02 0.14 0.08 0.01 0.01 0.01 -0.12 -0.06 0.09 22 1 -0.14 -0.31 0.11 -0.06 -0.19 0.04 -0.23 -0.36 0.13 28 29 30 A A A Frequencies -- 613.7524 614.3162 674.2281 Red. masses -- 1.1484 1.1548 1.1502 Frc consts -- 0.2549 0.2568 0.3081 IR Inten -- 1.8065 0.4770 0.3400 Atom AN X Y Z X Y Z X Y Z 1 78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 -0.01 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 9 0.00 -0.01 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 5 6 0.00 -0.02 0.00 -0.01 0.00 0.01 0.01 -0.01 0.01 6 6 0.00 -0.02 0.00 -0.01 0.00 -0.01 0.01 0.01 -0.01 7 14 0.02 0.02 -0.02 -0.03 -0.01 0.02 0.00 0.01 0.03 8 1 -0.07 -0.14 0.11 0.06 0.22 -0.06 0.05 -0.23 -0.14 9 1 -0.20 0.36 0.08 0.22 -0.33 -0.03 -0.01 -0.10 -0.10 10 1 -0.01 -0.24 0.05 0.07 0.13 -0.02 -0.16 0.36 -0.11 11 14 -0.02 -0.02 0.01 0.03 0.00 -0.01 -0.01 -0.03 0.00 12 1 0.13 0.14 0.28 -0.16 -0.02 -0.11 0.07 0.17 0.30 13 1 0.02 0.01 -0.30 -0.03 0.07 0.36 0.00 0.07 -0.14 14 1 0.09 0.09 -0.10 -0.19 -0.06 -0.21 -0.02 0.07 -0.30 15 14 0.02 -0.02 0.01 0.03 0.00 0.01 -0.01 0.03 0.00 16 1 -0.13 0.14 0.27 -0.16 0.02 0.12 0.07 -0.17 -0.30 17 1 -0.02 0.01 -0.30 -0.03 -0.07 -0.36 0.00 -0.07 0.14 18 1 -0.09 0.09 -0.10 -0.20 0.07 0.20 -0.02 -0.07 0.30 19 14 -0.02 0.02 -0.02 -0.03 0.01 -0.02 0.00 -0.01 -0.03 20 1 0.07 -0.14 0.11 0.06 -0.22 0.06 0.05 0.23 0.14 21 1 0.20 0.36 0.08 0.22 0.33 0.03 -0.01 0.10 0.10 22 1 0.01 -0.23 0.05 0.07 -0.13 0.02 -0.16 -0.36 0.11 31 32 33 A A A Frequencies -- 709.3235 730.2745 787.2344 Red. masses -- 1.5014 1.8756 3.1691 Frc consts -- 0.4451 0.5893 1.1572 IR Inten -- 50.4645 38.1815 51.2841 Atom AN X Y Z X Y Z X Y Z 1 78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 4 9 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 6 0.13 0.01 -0.02 0.16 0.03 -0.06 -0.13 0.21 -0.13 6 6 0.13 -0.01 0.02 -0.16 0.03 -0.06 0.13 0.21 -0.13 7 14 -0.04 0.00 0.00 -0.03 -0.01 0.01 0.02 -0.05 0.03 8 1 0.02 0.35 0.01 0.04 0.22 -0.04 0.05 -0.24 -0.11 9 1 0.24 -0.29 0.02 0.22 -0.31 -0.01 -0.04 -0.13 -0.13 10 1 0.17 0.00 0.03 0.11 0.09 0.00 -0.16 0.16 -0.08 11 14 -0.03 -0.01 0.01 -0.03 -0.02 0.02 0.01 -0.03 0.03 12 1 0.14 0.03 0.12 0.18 0.09 0.23 0.01 0.14 0.25 13 1 0.02 -0.03 -0.33 0.02 0.01 -0.33 -0.01 0.17 0.00 14 1 0.16 0.07 0.10 0.17 0.11 0.00 -0.07 0.07 -0.35 15 14 -0.03 0.01 -0.01 0.03 -0.02 0.02 -0.01 -0.03 0.03 16 1 0.14 -0.03 -0.12 -0.18 0.09 0.23 -0.01 0.14 0.25 17 1 0.02 0.03 0.33 -0.02 0.01 -0.33 0.01 0.17 0.00 18 1 0.16 -0.07 -0.10 -0.17 0.11 0.00 0.07 0.07 -0.35 19 14 -0.04 0.00 0.00 0.03 -0.01 0.01 -0.02 -0.05 0.03 20 1 0.02 -0.35 -0.01 -0.04 0.22 -0.04 -0.05 -0.24 -0.11 21 1 0.24 0.29 -0.02 -0.22 -0.31 -0.01 0.04 -0.13 -0.13 22 1 0.17 0.00 -0.03 -0.11 0.09 0.00 0.16 0.16 -0.08 34 35 36 A A A Frequencies -- 806.7031 884.4401 902.8224 Red. masses -- 5.1035 1.2739 1.1016 Frc consts -- 1.9568 0.5871 0.5290 IR Inten -- 16.1609 1.8008 318.4961 Atom AN X Y Z X Y Z X Y Z 1 78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 9 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.05 0.25 0.30 0.00 -0.08 -0.06 0.00 0.00 0.01 6 6 -0.05 0.25 0.30 0.00 0.08 0.06 0.00 0.00 0.01 7 14 0.00 -0.06 -0.03 0.00 -0.01 0.00 0.00 0.02 0.00 8 1 -0.03 0.12 0.11 0.02 0.20 0.02 -0.01 -0.13 -0.03 9 1 0.11 -0.08 0.10 -0.07 0.22 0.17 0.03 -0.19 -0.20 10 1 0.16 -0.39 0.10 0.08 0.33 -0.09 -0.12 -0.26 0.08 11 14 -0.01 -0.03 -0.08 0.00 0.00 -0.01 -0.01 -0.01 -0.03 12 1 -0.05 0.00 -0.06 0.05 0.15 0.22 0.09 0.18 0.27 13 1 -0.01 0.02 -0.13 -0.04 0.05 0.28 -0.06 0.11 0.32 14 1 -0.07 -0.01 -0.24 0.11 -0.03 0.27 0.16 -0.01 0.26 15 14 0.01 -0.03 -0.08 0.00 0.00 0.01 0.01 -0.01 -0.03 16 1 0.05 0.00 -0.06 0.05 -0.15 -0.22 -0.09 0.18 0.27 17 1 0.01 0.02 -0.13 -0.04 -0.05 -0.28 0.06 0.11 0.31 18 1 0.07 -0.01 -0.24 0.11 0.04 -0.27 -0.16 -0.02 0.26 19 14 0.00 -0.06 -0.03 0.00 0.01 0.00 0.00 0.02 0.00 20 1 0.03 0.12 0.11 0.02 -0.20 -0.02 0.01 -0.13 -0.03 21 1 -0.11 -0.08 0.10 -0.07 -0.22 -0.17 -0.03 -0.19 -0.20 22 1 -0.16 -0.39 0.10 0.08 -0.33 0.09 0.12 -0.26 0.08 37 38 39 A A A Frequencies -- 907.3420 920.9943 930.3781 Red. masses -- 1.1127 2.0296 1.2262 Frc consts -- 0.5397 1.0143 0.6254 IR Inten -- 581.8980 1.5849 10.3340 Atom AN X Y Z X Y Z X Y Z 1 78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 4 9 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.02 0.00 0.00 0.15 0.12 -0.01 -0.05 -0.05 6 6 0.00 -0.02 0.00 0.00 -0.15 -0.12 -0.01 0.05 0.05 7 14 0.00 0.03 0.01 0.00 -0.04 -0.03 -0.01 -0.01 0.00 8 1 -0.02 -0.19 -0.01 -0.03 0.04 0.08 0.03 0.04 -0.04 9 1 0.06 -0.27 -0.25 0.06 0.26 0.40 -0.01 0.16 0.19 10 1 -0.18 -0.32 0.09 0.29 0.24 -0.07 0.18 0.24 -0.06 11 14 0.00 0.01 0.02 0.00 -0.03 -0.02 0.01 0.02 0.03 12 1 -0.07 -0.13 -0.20 -0.09 0.04 0.01 -0.07 -0.15 -0.22 13 1 0.05 -0.09 -0.25 -0.03 0.21 -0.06 0.08 -0.23 -0.30 14 1 -0.12 0.01 -0.18 0.08 0.06 -0.08 -0.25 -0.05 -0.21 15 14 0.00 0.01 0.02 0.00 0.03 0.02 0.01 -0.02 -0.03 16 1 0.07 -0.13 -0.20 -0.09 -0.04 -0.01 -0.07 0.15 0.22 17 1 -0.05 -0.09 -0.25 -0.03 -0.21 0.06 0.08 0.23 0.30 18 1 0.12 0.01 -0.18 0.08 -0.06 0.08 -0.25 0.05 0.21 19 14 0.00 0.03 0.01 0.00 0.04 0.03 -0.01 0.01 0.00 20 1 0.02 -0.19 -0.01 -0.03 -0.04 -0.08 0.03 -0.04 0.04 21 1 -0.06 -0.27 -0.25 0.06 -0.26 -0.40 -0.01 -0.16 -0.19 22 1 0.18 -0.32 0.09 0.29 -0.24 0.07 0.18 -0.24 0.06 40 41 42 A A A Frequencies -- 959.1215 962.4236 966.6090 Red. masses -- 1.0394 1.1236 1.0379 Frc consts -- 0.5633 0.6132 0.5714 IR Inten -- 0.6464 19.7125 221.0491 Atom AN X Y Z X Y Z X Y Z 1 78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 0.05 0.04 0.01 -0.01 0.01 6 6 0.00 -0.01 0.00 0.00 -0.05 -0.04 -0.01 -0.01 0.01 7 14 -0.01 0.01 -0.01 0.00 -0.01 0.00 0.01 -0.01 0.01 8 1 -0.03 -0.22 0.01 0.03 0.09 -0.04 0.05 0.33 0.00 9 1 0.15 -0.03 0.16 -0.07 0.05 -0.03 -0.23 0.06 -0.23 10 1 0.15 0.00 0.02 0.03 -0.02 0.00 -0.22 -0.02 -0.02 11 14 0.01 -0.02 0.01 -0.01 0.01 -0.01 -0.01 -0.01 0.01 12 1 -0.33 0.01 -0.11 0.41 0.00 0.16 0.02 -0.13 -0.16 13 1 -0.05 0.44 -0.12 0.04 -0.46 0.19 -0.04 0.26 0.03 14 1 0.19 0.07 0.08 -0.15 -0.05 -0.09 0.26 0.19 -0.09 15 14 -0.01 -0.02 0.01 -0.01 -0.01 0.01 0.01 -0.01 0.01 16 1 0.33 0.01 -0.11 0.41 0.00 -0.16 -0.02 -0.13 -0.16 17 1 0.05 0.44 -0.12 0.04 0.46 -0.19 0.04 0.26 0.03 18 1 -0.19 0.07 0.08 -0.15 0.05 0.09 -0.26 0.19 -0.09 19 14 0.01 0.01 -0.01 0.00 0.01 0.00 -0.01 -0.01 0.01 20 1 0.04 -0.22 0.01 0.03 -0.09 0.04 -0.05 0.33 0.00 21 1 -0.15 -0.03 0.16 -0.07 -0.05 0.03 0.23 0.06 -0.23 22 1 -0.15 0.00 0.02 0.03 0.02 0.00 0.22 -0.02 -0.02 43 44 45 A A A Frequencies -- 970.4161 971.1957 976.0912 Red. masses -- 1.0425 1.0387 1.0907 Frc consts -- 0.5784 0.5772 0.6123 IR Inten -- 10.5687 60.7683 106.4758 Atom AN X Y Z X Y Z X Y Z 1 78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 -0.01 -0.01 0.02 0.00 0.00 0.01 0.03 0.02 6 6 -0.01 0.01 0.01 -0.02 0.00 0.00 0.01 -0.03 -0.02 7 14 0.00 -0.01 0.00 0.00 -0.01 0.01 0.01 -0.02 0.01 8 1 0.04 0.15 -0.03 0.05 0.20 -0.03 0.09 0.43 -0.03 9 1 -0.11 0.06 -0.07 -0.14 0.04 -0.15 -0.30 0.12 -0.25 10 1 -0.05 0.06 -0.03 -0.12 0.01 -0.02 -0.22 0.02 -0.04 11 14 -0.02 0.00 0.01 0.02 0.00 0.00 0.01 0.00 0.00 12 1 0.24 -0.26 -0.23 -0.37 0.22 0.13 -0.19 0.07 0.02 13 1 -0.04 0.13 0.12 0.02 0.05 -0.21 0.02 0.03 -0.16 14 1 0.31 0.28 -0.24 -0.22 -0.22 0.21 -0.11 -0.08 0.02 15 14 -0.02 0.00 -0.01 -0.02 0.00 0.00 0.01 0.00 0.00 16 1 0.25 0.26 0.23 0.37 0.22 0.13 -0.18 -0.07 -0.02 17 1 -0.04 -0.13 -0.12 -0.02 0.05 -0.21 0.02 -0.03 0.16 18 1 0.31 -0.28 0.24 0.22 -0.22 0.21 -0.11 0.08 -0.02 19 14 0.00 0.01 0.00 0.00 -0.01 0.01 0.01 0.02 -0.01 20 1 0.04 -0.15 0.03 -0.05 0.20 -0.03 0.09 -0.43 0.03 21 1 -0.11 -0.06 0.07 0.14 0.04 -0.15 -0.30 -0.12 0.25 22 1 -0.05 -0.06 0.03 0.12 0.01 -0.02 -0.22 -0.02 0.04 46 47 48 A A A Frequencies -- 1006.6046 1007.2306 1298.8879 Red. masses -- 1.0367 1.0384 10.5418 Frc consts -- 0.6189 0.6207 10.4787 IR Inten -- 83.9540 51.4816 19.3794 Atom AN X Y Z X Y Z X Y Z 1 78 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 4 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.09 -0.41 0.51 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.41 -0.51 7 14 0.01 0.00 -0.02 -0.01 0.00 0.02 -0.01 0.02 -0.01 8 1 -0.23 0.03 0.46 0.24 -0.07 -0.48 0.00 0.13 0.03 9 1 0.17 -0.08 0.13 -0.16 0.07 -0.12 -0.04 0.07 0.02 10 1 -0.37 0.11 -0.09 0.40 -0.12 0.10 0.03 -0.07 0.04 11 14 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.03 12 1 -0.01 0.02 0.02 -0.04 0.03 0.03 -0.04 -0.09 -0.14 13 1 0.00 0.01 0.00 -0.01 0.07 0.01 0.00 -0.01 -0.04 14 1 0.00 -0.01 0.03 0.03 0.00 0.04 0.04 -0.02 0.06 15 14 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.03 16 1 0.01 0.01 0.02 -0.04 -0.03 -0.03 -0.04 0.09 0.14 17 1 0.00 0.00 0.00 -0.01 -0.07 -0.01 0.00 0.01 0.04 18 1 0.00 -0.01 0.03 0.03 0.00 -0.04 0.04 0.02 -0.06 19 14 -0.01 0.00 -0.02 -0.01 0.00 -0.02 -0.01 -0.02 0.01 20 1 0.25 0.04 0.48 0.22 0.07 0.45 0.00 -0.13 -0.03 21 1 -0.18 -0.08 0.14 -0.15 -0.06 0.11 -0.04 -0.07 -0.02 22 1 0.39 0.12 -0.10 0.38 0.12 -0.10 0.03 0.07 -0.04 49 50 51 A A A Frequencies -- 2127.1632 2128.7083 2169.1527 Red. masses -- 1.0377 1.0381 1.0364 Frc consts -- 2.7665 2.7714 2.8733 IR Inten -- 103.1143 192.1661 59.3496 Atom AN X Y Z X Y Z X Y Z 1 78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 14 -0.02 0.00 -0.01 -0.02 0.00 -0.01 0.00 0.00 0.00 8 1 0.64 -0.10 0.33 0.59 -0.09 0.31 -0.04 0.01 -0.02 9 1 -0.01 0.01 -0.02 0.00 0.01 -0.02 0.00 0.00 0.00 10 1 -0.02 0.01 0.00 -0.02 0.01 0.01 0.00 0.00 0.01 11 14 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 12 1 0.01 0.01 -0.01 0.01 0.02 -0.02 0.02 0.04 -0.03 13 1 -0.05 -0.01 0.00 -0.10 -0.02 -0.01 -0.69 -0.11 -0.08 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.03 -0.01 15 14 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 16 1 0.00 0.01 0.00 0.01 -0.02 0.02 -0.02 0.04 -0.03 17 1 0.04 -0.01 0.00 -0.10 0.02 0.01 0.69 -0.10 -0.08 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.03 -0.01 19 14 0.02 0.00 -0.01 -0.02 0.00 0.01 0.00 0.00 0.00 20 1 -0.60 -0.09 0.31 0.63 0.10 -0.33 0.04 0.01 -0.02 21 1 0.01 0.01 -0.02 0.00 -0.01 0.02 0.00 0.00 0.00 22 1 0.02 0.01 0.00 -0.02 -0.01 -0.01 0.00 0.00 0.01 52 53 54 A A A Frequencies -- 2172.3515 2198.5033 2199.0862 Red. masses -- 1.0381 1.0390 1.0383 Frc consts -- 2.8863 2.9588 2.9583 IR Inten -- 291.3779 203.5486 0.6991 Atom AN X Y Z X Y Z X Y Z 1 78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.09 -0.01 0.04 0.00 0.00 0.00 -0.02 0.01 -0.02 9 1 0.00 0.00 -0.01 -0.03 -0.03 0.02 -0.05 -0.04 0.03 10 1 0.00 0.01 0.04 0.00 0.00 -0.02 0.00 0.01 0.02 11 14 -0.02 0.00 0.00 -0.01 -0.02 0.01 -0.01 -0.02 0.01 12 1 -0.01 -0.01 0.00 0.17 0.54 -0.40 0.17 0.55 -0.41 13 1 0.68 0.10 0.08 0.05 0.00 0.01 0.01 -0.01 0.01 14 1 -0.03 0.03 0.01 0.02 -0.06 -0.01 0.02 -0.05 -0.01 15 14 -0.02 0.00 0.00 0.01 -0.02 0.01 -0.01 0.02 -0.01 16 1 -0.01 0.01 0.00 -0.17 0.55 -0.41 0.17 -0.54 0.40 17 1 0.68 -0.10 -0.08 -0.05 0.00 0.01 0.01 0.01 -0.01 18 1 -0.03 -0.03 -0.01 -0.02 -0.06 -0.01 0.02 0.05 0.01 19 14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.09 0.01 -0.04 0.00 0.00 0.00 -0.02 -0.01 0.02 21 1 0.00 0.00 0.01 0.03 -0.03 0.02 -0.05 0.04 -0.03 22 1 0.00 -0.01 -0.04 0.00 0.00 -0.02 0.00 -0.01 -0.02 55 56 57 A A A Frequencies -- 2230.7181 2231.7246 2251.4139 Red. masses -- 1.0279 1.0279 1.0517 Frc consts -- 3.0138 3.0164 3.1410 IR Inten -- 138.1535 0.2761 50.7035 Atom AN X Y Z X Y Z X Y Z 1 78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 14 0.01 0.02 0.01 -0.01 -0.02 -0.01 0.01 0.01 -0.02 8 1 0.02 0.01 0.01 -0.03 0.00 -0.02 0.01 0.00 -0.01 9 1 -0.34 -0.28 0.26 0.31 0.26 -0.24 -0.34 -0.29 0.25 10 1 0.07 -0.15 -0.46 -0.07 0.15 0.48 -0.05 0.14 0.42 11 14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 -0.04 0.02 0.01 0.03 -0.03 -0.01 -0.04 0.03 13 1 -0.01 0.00 0.00 -0.03 -0.01 -0.01 -0.03 -0.01 0.00 14 1 -0.02 0.04 0.02 -0.05 0.07 0.03 -0.08 0.14 0.05 15 14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 -0.04 0.02 0.01 -0.03 0.03 -0.01 0.04 -0.03 17 1 0.01 0.00 0.00 -0.03 0.01 0.01 -0.03 0.01 0.00 18 1 0.02 0.04 0.02 -0.05 -0.07 -0.03 -0.08 -0.13 -0.05 19 14 -0.01 0.02 0.01 -0.01 0.02 0.01 0.01 -0.01 0.02 20 1 -0.02 0.01 0.01 -0.03 0.00 0.02 0.01 0.00 0.01 21 1 0.33 -0.28 0.26 0.31 -0.27 0.24 -0.35 0.29 -0.25 22 1 -0.06 -0.14 -0.46 -0.07 -0.15 -0.49 -0.05 -0.14 -0.42 58 59 60 A A A Frequencies -- 2252.4282 2269.5778 2270.0628 Red. masses -- 1.0525 1.0434 1.0434 Frc consts -- 3.1461 3.1664 3.1679 IR Inten -- 146.5558 115.3474 2.5646 Atom AN X Y Z X Y Z X Y Z 1 78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 14 -0.01 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 8 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.33 0.28 -0.23 -0.04 -0.03 0.03 -0.04 -0.03 0.03 10 1 0.06 -0.16 -0.47 -0.01 0.04 0.12 -0.02 0.06 0.17 11 14 0.00 0.00 0.00 0.01 -0.02 -0.01 -0.01 0.02 0.01 12 1 0.01 0.02 -0.02 0.02 0.04 -0.04 -0.02 -0.04 0.03 13 1 -0.01 0.00 0.00 -0.03 -0.01 0.00 0.02 0.01 0.00 14 1 -0.07 0.11 0.04 -0.34 0.57 0.21 0.33 -0.55 -0.21 15 14 0.00 0.00 0.00 -0.01 -0.02 -0.01 -0.01 -0.02 -0.01 16 1 -0.01 0.02 -0.02 -0.02 0.04 -0.03 -0.02 0.04 -0.03 17 1 0.01 0.00 0.00 0.03 -0.01 0.00 0.02 -0.01 0.00 18 1 0.07 0.11 0.04 0.34 0.56 0.21 0.34 0.56 0.21 19 14 0.01 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.01 20 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.32 0.27 -0.23 0.04 -0.03 0.03 -0.04 0.03 -0.03 22 1 -0.06 -0.15 -0.47 0.01 0.04 0.12 -0.02 -0.05 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 78 and mass 194.96480 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 9 and mass 18.99840 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 14 and mass 27.97693 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 14 and mass 27.97693 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 14 and mass 27.97693 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 14 and mass 27.97693 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Molecular mass: 399.96162 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3250.314613844.656354124.76541 X 1.00000 -0.00001 -0.00001 Y 0.00001 0.99449 -0.10484 Z 0.00001 0.10484 0.99449 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02665 0.02253 0.02100 Rotational constants (GHZ): 0.55525 0.46942 0.43754 Zero-point vibrational energy 315355.9 (Joules/Mol) 75.37188 (Kcal/Mol) Warning -- explicit consideration of 29 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 96.21 126.41 136.00 149.48 166.40 (Kelvin) 173.30 217.41 223.67 238.11 276.10 292.31 316.18 324.40 326.65 354.52 377.07 387.15 399.65 491.94 601.34 616.28 721.22 736.85 752.20 793.35 800.43 871.91 883.05 883.86 970.06 1020.56 1050.70 1132.65 1160.66 1272.51 1298.96 1305.46 1325.10 1338.60 1379.96 1384.71 1390.73 1396.21 1397.33 1404.38 1448.28 1449.18 1868.81 3060.51 3062.73 3120.92 3125.53 3163.15 3163.99 3209.50 3210.95 3239.28 3240.74 3265.41 3266.11 Zero-point correction= 0.120113 (Hartree/Particle) Thermal correction to Energy= 0.137358 Thermal correction to Enthalpy= 0.138302 Thermal correction to Gibbs Free Energy= 0.075686 Sum of electronic and zero-point Energies= -517.633325 Sum of electronic and thermal Energies= -517.616080 Sum of electronic and thermal Enthalpies= -517.615136 Sum of electronic and thermal Free Energies= -517.677752 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 86.193 62.435 131.787 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.850 Rotational 0.889 2.981 32.311 Vibrational 84.416 56.473 55.626 Vibration 1 0.598 1.970 4.244 Vibration 2 0.601 1.958 3.707 Vibration 3 0.603 1.953 3.564 Vibration 4 0.605 1.946 3.380 Vibration 5 0.608 1.936 3.172 Vibration 6 0.609 1.932 3.093 Vibration 7 0.619 1.901 2.658 Vibration 8 0.620 1.897 2.604 Vibration 9 0.624 1.885 2.486 Vibration 10 0.634 1.851 2.209 Vibration 11 0.639 1.835 2.104 Vibration 12 0.647 1.811 1.961 Vibration 13 0.650 1.802 1.915 Vibration 14 0.651 1.800 1.902 Vibration 15 0.661 1.769 1.756 Vibration 16 0.669 1.742 1.648 Vibration 17 0.673 1.730 1.602 Vibration 18 0.679 1.715 1.547 Vibration 19 0.721 1.592 1.203 Vibration 20 0.781 1.431 0.899 Vibration 21 0.790 1.409 0.864 Vibration 22 0.857 1.247 0.655 Vibration 23 0.867 1.223 0.628 Vibration 24 0.878 1.200 0.603 Vibration 25 0.907 1.137 0.541 Vibration 26 0.912 1.126 0.531 Vibration 27 0.965 1.019 0.439 Vibration 28 0.973 1.003 0.427 Vibration 29 0.974 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.153848D-34 -34.812909 -80.159685 Total V=0 0.272268D+21 20.434997 47.053320 Vib (Bot) 0.190402D-49 -49.720329 -114.485289 Vib (Bot) 1 0.308563D+01 0.489344 1.126756 Vib (Bot) 2 0.234106D+01 0.369413 0.850605 Vib (Bot) 3 0.217334D+01 0.337128 0.776265 Vib (Bot) 4 0.197390D+01 0.295324 0.680010 Vib (Bot) 5 0.176872D+01 0.247660 0.570258 Vib (Bot) 6 0.169644D+01 0.229540 0.528535 Vib (Bot) 7 0.134148D+01 0.127586 0.293777 Vib (Bot) 8 0.130224D+01 0.114691 0.264085 Vib (Bot) 9 0.121950D+01 0.086182 0.198441 Vib (Bot) 10 0.104223D+01 0.017962 0.041360 Vib (Bot) 11 0.980257D+00 -0.008660 -0.019940 Vib (Bot) 12 0.900202D+00 -0.045660 -0.105136 Vib (Bot) 13 0.875269D+00 -0.057858 -0.133224 Vib (Bot) 14 0.868651D+00 -0.061155 -0.140814 Vib (Bot) 15 0.793410D+00 -0.100502 -0.231415 Vib (Bot) 16 0.740375D+00 -0.130548 -0.300598 Vib (Bot) 17 0.718568D+00 -0.143532 -0.330495 Vib (Bot) 18 0.692967D+00 -0.159287 -0.366772 Vib (Bot) 19 0.542409D+00 -0.265673 -0.611734 Vib (Bot) 20 0.420778D+00 -0.375947 -0.865650 Vib (Bot) 21 0.407306D+00 -0.390079 -0.898191 Vib (Bot) 22 0.327502D+00 -0.484787 -1.116262 Vib (Bot) 23 0.317445D+00 -0.498331 -1.147450 Vib (Bot) 24 0.307951D+00 -0.511519 -1.177816 Vib (Bot) 25 0.284220D+00 -0.546345 -1.258005 Vib (Bot) 26 0.280368D+00 -0.552272 -1.271652 Vib (Bot) 27 0.244875D+00 -0.611055 -1.407007 Vib (Bot) 28 0.239843D+00 -0.620073 -1.427772 Vib (Bot) 29 0.239481D+00 -0.620729 -1.429280 Vib (V=0) 0.336959D+06 5.527577 12.727716 Vib (V=0) 1 0.362588D+01 0.559413 1.288097 Vib (V=0) 2 0.289386D+01 0.461478 1.062592 Vib (V=0) 3 0.273011D+01 0.436181 1.004343 Vib (V=0) 4 0.253624D+01 0.404190 0.930682 Vib (V=0) 5 0.233804D+01 0.368852 0.849312 Vib (V=0) 6 0.226859D+01 0.355757 0.819160 Vib (V=0) 7 0.193164D+01 0.285925 0.658367 Vib (V=0) 8 0.189493D+01 0.277593 0.639181 Vib (V=0) 9 0.181802D+01 0.259599 0.597749 Vib (V=0) 10 0.165596D+01 0.219049 0.504379 Vib (V=0) 11 0.160041D+01 0.204232 0.470261 Vib (V=0) 12 0.152974D+01 0.184617 0.425097 Vib (V=0) 13 0.150802D+01 0.178406 0.410795 Vib (V=0) 14 0.150227D+01 0.176749 0.406980 Vib (V=0) 15 0.143782D+01 0.157703 0.363125 Vib (V=0) 16 0.139340D+01 0.144074 0.331744 Vib (V=0) 17 0.137541D+01 0.138432 0.318751 Vib (V=0) 18 0.135452D+01 0.131785 0.303447 Vib (V=0) 19 0.123770D+01 0.092617 0.213258 Vib (V=0) 20 0.115349D+01 0.062015 0.142795 Vib (V=0) 21 0.114490D+01 0.058768 0.135319 Vib (V=0) 22 0.109771D+01 0.040488 0.093226 Vib (V=0) 23 0.109226D+01 0.038326 0.088249 Vib (V=0) 24 0.108723D+01 0.036320 0.083629 Vib (V=0) 25 0.107514D+01 0.031463 0.072447 Vib (V=0) 26 0.107324D+01 0.030698 0.070684 Vib (V=0) 27 0.105674D+01 0.023970 0.055192 Vib (V=0) 28 0.105455D+01 0.023067 0.053113 Vib (V=0) 29 0.105439D+01 0.023002 0.052965 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.314400D+09 8.497483 19.566177 Rotational 0.257003D+07 6.409938 14.759427 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 78 -0.000043568 -0.000004842 0.000011760 2 9 0.000004688 0.000000118 -0.000001019 3 9 -0.000024269 0.000001333 0.000001808 4 9 0.000000321 0.000001741 -0.000004578 5 6 0.000049230 -0.000033542 0.000053527 6 6 0.000046084 0.000036698 -0.000058015 7 14 0.000000536 -0.000015330 -0.000025948 8 1 -0.000003123 0.000003950 0.000002614 9 1 0.000000005 0.000002988 0.000006174 10 1 -0.000000064 -0.000001846 0.000004928 11 14 -0.000007438 0.000003818 -0.000007376 12 1 -0.000005381 -0.000001052 0.000005282 13 1 0.000002844 -0.000004443 -0.000001497 14 1 -0.000001579 0.000003734 -0.000000157 15 14 -0.000010477 -0.000007092 0.000007247 16 1 -0.000004501 0.000000858 -0.000004006 17 1 0.000002705 0.000005452 0.000003474 18 1 -0.000000871 -0.000004493 0.000001154 19 14 0.000006452 0.000009096 0.000015565 20 1 -0.000004957 -0.000000817 -0.000001840 21 1 -0.000001598 -0.000001115 -0.000004843 22 1 -0.000005037 0.000004787 -0.000004252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058015 RMS 0.000016517 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 Pt 2 F 1 -0.000001( 1) 3 F 1 -0.000024( 2) 2 -0.000018( 22) 4 F 1 0.000005( 3) 3 -0.000002( 23) 2 -0.000063( 42) 0 5 C 1 -0.000060( 4) 3 0.000008( 24) 4 -0.000056( 43) 0 6 C 5 0.000053( 5) 1 -0.000048( 25) 3 -0.000050( 44) 0 7 Si 5 -0.000008( 6) 1 0.000032( 26) 6 -0.000036( 45) 0 8 H 7 0.000001( 7) 5 0.000004( 27) 1 -0.000015( 46) 0 9 H 7 0.000000( 8) 5 0.000015( 28) 1 0.000011( 47) 0 10 H 7 0.000002( 9) 5 0.000013( 29) 1 -0.000002( 48) 0 11 Si 5 0.000003( 10) 1 0.000024( 30) 6 -0.000016( 49) 0 12 H 11 0.000002( 11) 5 -0.000007( 31) 1 0.000019( 50) 0 13 H 11 -0.000002( 12) 5 0.000014( 32) 1 -0.000004( 51) 0 14 H 11 0.000000( 13) 5 -0.000007( 33) 1 -0.000008( 52) 0 15 Si 6 0.000003( 14) 5 -0.000037( 34) 1 -0.000017( 53) 0 16 H 15 0.000001( 15) 6 -0.000005( 35) 5 0.000015( 54) 0 17 H 15 -0.000002( 16) 6 0.000019( 36) 5 -0.000001( 55) 0 18 H 15 0.000001( 17) 6 -0.000009( 37) 5 -0.000009( 56) 0 19 Si 6 0.000000( 18) 5 0.000049( 38) 1 0.000033( 57) 0 20 H 19 0.000004( 19) 6 0.000004( 39) 5 -0.000009( 58) 0 21 H 19 0.000000( 20) 6 0.000014( 40) 5 0.000004( 59) 0 22 H 19 0.000000( 21) 6 0.000020( 41) 5 0.000010( 60) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000063063 RMS 0.000022714 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. Eigenvalues --- 0.00277 0.00351 0.01024 0.01359 0.01461 Eigenvalues --- 0.06128 0.06853 0.07136 0.07637 0.08332 Eigenvalues --- 0.08861 0.09326 0.09584 0.10407 0.10879 Eigenvalues --- 0.11253 0.12002 0.13047 0.14267 0.14939 Eigenvalues --- 0.15181 0.15647 0.16106 0.16512 0.16629 Eigenvalues --- 0.17090 0.17257 0.17512 0.17738 0.17847 Eigenvalues --- 0.18069 0.18102 0.18253 0.18390 0.18533 Eigenvalues --- 0.18656 0.18788 0.19279 0.20559 0.21357 Eigenvalues --- 0.22580 0.23404 0.24125 0.24394 0.24714 Eigenvalues --- 0.24941 0.25324 0.25558 0.25909 0.26544 Eigenvalues --- 0.27572 0.28308 0.33729 0.34450 0.43199 Eigenvalues --- 0.48592 0.49967 0.57389 0.76668 1.23040 Angle between quadratic step and forces= 57.82 degrees. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 3.81252 0.00000 0.00000 -0.00005 -0.00005 3.81247 B2 3.76765 -0.00002 0.00000 -0.00010 -0.00010 3.76755 B3 3.81244 0.00000 0.00000 0.00004 0.00004 3.81248 B4 4.10171 -0.00006 0.00000 -0.00057 -0.00057 4.10113 B5 2.75642 0.00005 0.00000 0.00026 0.00026 2.75667 B6 3.62593 -0.00001 0.00000 -0.00011 -0.00011 3.62582 B7 2.84359 0.00000 0.00000 -0.00003 -0.00003 2.84356 B8 2.79713 0.00000 0.00000 0.00001 0.00001 2.79714 B9 2.79667 0.00000 0.00000 0.00003 0.00003 2.79670 B10 3.61846 0.00000 0.00000 0.00005 0.00005 3.61851 B11 2.81502 0.00000 0.00000 0.00003 0.00003 2.81505 B12 2.82534 0.00000 0.00000 -0.00002 -0.00002 2.82533 B13 2.79015 0.00000 0.00000 -0.00001 -0.00001 2.79013 B14 3.61845 0.00000 0.00000 0.00007 0.00007 3.61851 B15 2.81502 0.00000 0.00000 0.00003 0.00003 2.81505 B16 2.82534 0.00000 0.00000 -0.00001 -0.00001 2.82533 B17 2.79014 0.00000 0.00000 -0.00001 -0.00001 2.79013 B18 3.62590 0.00000 0.00000 -0.00008 -0.00008 3.62582 B19 2.84355 0.00000 0.00000 0.00001 0.00001 2.84356 B20 2.79713 0.00000 0.00000 0.00001 0.00001 2.79714 B21 2.79667 0.00000 0.00000 0.00002 0.00002 2.79670 A1 1.57941 -0.00002 0.00000 -0.00006 -0.00006 1.57935 A2 1.57931 0.00000 0.00000 0.00003 0.00003 1.57934 A3 2.79886 0.00001 0.00000 -0.00004 -0.00004 2.79883 A4 1.22811 -0.00005 0.00000 -0.00006 -0.00006 1.22804 A5 1.92353 0.00003 0.00000 0.00019 0.00019 1.92372 A6 1.81953 0.00000 0.00000 0.00014 0.00014 1.81968 A7 1.97526 0.00001 0.00000 -0.00004 -0.00004 1.97522 A8 2.02181 0.00001 0.00000 0.00008 0.00008 2.02189 A9 1.93418 0.00002 0.00000 0.00030 0.00030 1.93448 A10 1.87790 -0.00001 0.00000 0.00000 0.00000 1.87790 A11 1.90946 0.00001 0.00000 0.00002 0.00002 1.90948 A12 2.02598 -0.00001 0.00000 0.00000 0.00000 2.02598 A13 2.16832 -0.00004 0.00000 -0.00029 -0.00029 2.16802 A14 1.87789 0.00000 0.00000 0.00001 0.00001 1.87790 A15 1.90941 0.00002 0.00000 0.00005 0.00005 1.90946 A16 2.02603 -0.00001 0.00000 -0.00003 -0.00003 2.02600 A17 2.13629 0.00005 0.00000 0.00018 0.00018 2.13646 A18 1.81960 0.00000 0.00000 0.00005 0.00005 1.81966 A19 1.97522 0.00001 0.00000 0.00001 0.00001 1.97523 A20 2.02177 0.00002 0.00000 0.00013 0.00013 2.02190 D1 3.14159 -0.00006 0.00000 -0.00019 -0.00019 3.14140 D2 1.81652 -0.00006 0.00000 -0.00034 -0.00034 1.81618 D3 3.14155 -0.00005 0.00000 0.00003 0.00003 3.14157 D4 -2.06567 -0.00004 0.00000 -0.00011 -0.00011 -2.06578 D5 -2.94149 -0.00001 0.00000 0.00009 0.00009 -2.94140 D6 -0.95387 0.00001 0.00000 0.00030 0.00030 -0.95358 D7 1.33819 0.00000 0.00000 -0.00001 -0.00001 1.33819 D8 2.09826 -0.00002 0.00000 -0.00034 -0.00034 2.09792 D9 1.55220 0.00002 0.00000 0.00053 0.00053 1.55273 D10 -2.72538 0.00000 0.00000 0.00042 0.00042 -2.72496 D11 -0.57712 -0.00001 0.00000 0.00041 0.00041 -0.57670 D12 -1.78622 -0.00002 0.00000 -0.00036 -0.00036 -1.78658 D13 2.94603 0.00002 0.00000 0.00056 0.00056 2.94659 D14 -1.33161 0.00000 0.00000 0.00049 0.00049 -1.33112 D15 0.81666 -0.00001 0.00000 0.00048 0.00048 0.81714 D16 1.78033 0.00003 0.00000 0.00014 0.00014 1.78047 D17 1.96227 -0.00001 0.00000 0.00017 0.00017 1.96244 D18 -2.33319 0.00000 0.00000 0.00025 0.00025 -2.33294 D19 -0.04132 0.00001 0.00000 0.00018 0.00018 -0.04114 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000574 0.001800 YES RMS Displacement 0.000216 0.001200 YES Predicted change in Energy=-7.838734D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 2.0175 -DE/DX = 0.0 ! ! B2 1.9938 -DE/DX = 0.0 ! ! B3 2.0175 -DE/DX = 0.0 ! ! B4 2.1705 -DE/DX = -0.0001 ! ! B5 1.4586 -DE/DX = 0.0001 ! ! B6 1.9188 -DE/DX = 0.0 ! ! B7 1.5048 -DE/DX = 0.0 ! ! B8 1.4802 -DE/DX = 0.0 ! ! B9 1.4799 -DE/DX = 0.0 ! ! B10 1.9148 -DE/DX = 0.0 ! ! B11 1.4896 -DE/DX = 0.0 ! ! B12 1.4951 -DE/DX = 0.0 ! ! B13 1.4765 -DE/DX = 0.0 ! ! B14 1.9148 -DE/DX = 0.0 ! ! B15 1.4896 -DE/DX = 0.0 ! ! B16 1.4951 -DE/DX = 0.0 ! ! B17 1.4765 -DE/DX = 0.0 ! ! B18 1.9187 -DE/DX = 0.0 ! ! B19 1.5047 -DE/DX = 0.0 ! ! B20 1.4802 -DE/DX = 0.0 ! ! B21 1.4799 -DE/DX = 0.0 ! ! A1 90.4935 -DE/DX = 0.0 ! ! A2 90.4876 -DE/DX = 0.0 ! ! A3 160.363 -DE/DX = 0.0 ! ! A4 70.3653 -DE/DX = 0.0 ! ! A5 110.2101 -DE/DX = 0.0 ! ! A6 104.2516 -DE/DX = 0.0 ! ! A7 113.1743 -DE/DX = 0.0 ! ! A8 115.8411 -DE/DX = 0.0 ! ! A9 110.8205 -DE/DX = 0.0 ! ! A10 107.5958 -DE/DX = 0.0 ! ! A11 109.4041 -DE/DX = 0.0 ! ! A12 116.0799 -DE/DX = 0.0 ! ! A13 124.2354 -DE/DX = 0.0 ! ! A14 107.595 -DE/DX = 0.0 ! ! A15 109.401 -DE/DX = 0.0 ! ! A16 116.083 -DE/DX = 0.0 ! ! A17 122.4001 -DE/DX = 0.0 ! ! A18 104.2555 -DE/DX = 0.0 ! ! A19 113.172 -DE/DX = 0.0 ! ! A20 115.8387 -DE/DX = 0.0 ! ! D1 180.0 -DE/DX = -0.0001 ! ! D2 104.079 -DE/DX = -0.0001 ! ! D3 179.9974 -DE/DX = -0.0001 ! ! D4 -118.3539 -DE/DX = 0.0 ! ! D5 -168.535 -DE/DX = 0.0 ! ! D6 -54.6528 -DE/DX = 0.0 ! ! D7 76.6729 -DE/DX = 0.0 ! ! D8 120.2217 -DE/DX = 0.0 ! ! D9 88.9348 -DE/DX = 0.0 ! ! D10 -156.1527 -DE/DX = 0.0 ! ! D11 -33.0664 -DE/DX = 0.0 ! ! D12 -102.3429 -DE/DX = 0.0 ! ! D13 168.795 -DE/DX = 0.0 ! ! D14 -76.2958 -DE/DX = 0.0 ! ! D15 46.7911 -DE/DX = 0.0 ! ! D16 102.0055 -DE/DX = 0.0 ! ! D17 112.4299 -DE/DX = 0.0 ! ! D18 -133.6821 -DE/DX = 0.0 ! ! D19 -2.3673 -DE/DX = 0.0 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-14-33-2\Freq\RB3LYP\LANL2DZ\C2H12F3Pt1Si4(1-)\SCAN-USER-1 \30-Oct-2009\1\\# b3lyp/lanl2dz freq geom=connectivity int=ultrafine s cf=conver=9\\Title Card Required\\-1,1\Pt\F,1,B1\F,1,B2,2,A1\F,1,B3,3, A2,2,D1,0\C,1,B4,3,A3,4,D2,0\C,5,B5,1,A4,3,D3,0\Si,5,B6,1,A5,6,D4,0\H, 7,B7,5,A6,1,D5,0\H,7,B8,5,A7,1,D6,0\H,7,B9,5,A8,1,D7,0\Si,5,B10,1,A9,6 ,D8,0\H,11,B11,5,A10,1,D9,0\H,11,B12,5,A11,1,D10,0\H,11,B13,5,A12,1,D1 1,0\Si,6,B14,5,A13,1,D12,0\H,15,B15,6,A14,5,D13,0\H,15,B16,6,A15,5,D14 ,0\H,15,B17,6,A16,5,D15,0\Si,6,B18,5,A17,1,D16,0\H,19,B19,6,A18,5,D17, 0\H,19,B20,6,A19,5,D18,0\H,19,B21,6,A20,5,D19,0\\B1=2.0174999\B2=1.993 75401\B3=2.01745669\B4=2.17052903\B5=1.45863247\B6=1.91876044\B7=1.504 76253\B8=1.48017739\B9=1.47993444\B10=1.91480478\B11=1.48964283\B12=1. 49510574\B13=1.47648162\B14=1.9147993\B15=1.48964462\B16=1.49510548\B1 7=1.47647867\B18=1.91874462\B19=1.50474406\B20=1.48017942\B21=1.479934 94\A1=90.49351835\A2=90.48758954\A3=160.36299108\A4=70.36528387\A5=110 .21006594\A6=104.25162003\A7=113.17426621\A8=115.84112497\A9=110.82050 557\A10=107.59582559\A11=109.40410031\A12=116.07991425\A13=124.2353533 1\A14=107.59499754\A15=109.40098652\A16=116.08299916\A17=122.40014276\ A18=104.25554146\A19=113.17199952\A20=115.83867438\D1=180.\D2=104.0789 9026\D3=179.99737031\D4=-118.35392391\D5=-168.53499782\D6=-54.65277513 \D7=76.67291306\D8=120.22169831\D9=88.93479264\D10=-156.15270975\D11=- 33.0663769\D12=-102.34287865\D13=168.79501491\D14=-76.29582381\D15=46. 79110979\D16=102.00552443\D17=112.42993689\D18=-133.6821008\D19=-2.367 29863\\Version=EM64L-G09RevA.02\State=1-A\HF=-517.7534381\RMSD=9.660e- 10\RMSF=1.652e-05\ZeroPoint=0.1201127\Thermal=0.1373579\Dipole=-2.1645 93,0.0000301,0.0186621\DipoleDeriv=0.8709011,-0.0000266,0.0022098,0.00 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2671,0.00042651,0.00064753,0.00283227,0.00375601,0.01500782,0.08124345 ,0.09506696\\0.00004357,0.00000484,-0.00001176,-0.00000469,-0.00000012 ,0.00000102,0.00002427,-0.00000133,-0.00000181,-0.00000032,-0.00000174 ,0.00000458,-0.00004923,0.00003354,-0.00005353,-0.00004608,-0.00003670 ,0.00005802,-0.00000054,0.00001533,0.00002595,0.00000312,-0.00000395,- 0.00000261,0.,-0.00000299,-0.00000617,0.00000006,0.00000185,-0.0000049 3,0.00000744,-0.00000382,0.00000738,0.00000538,0.00000105,-0.00000528, -0.00000284,0.00000444,0.00000150,0.00000158,-0.00000373,0.00000016,0. 00001048,0.00000709,-0.00000725,0.00000450,-0.00000086,0.00000401,-0.0 0000271,-0.00000545,-0.00000347,0.00000087,0.00000449,-0.00000115,-0.0 0000645,-0.00000910,-0.00001556,0.00000496,0.00000082,0.00000184,0.000 00160,0.00000112,0.00000484,0.00000504,-0.00000479,0.00000425\\\@ "THE ACADEMIC HIERARCHY" THE PRESIDENT: LEAPS TALL BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A LOCOMOTIVE, IS FASTER THAN A SPEEDING BULLET, WALKS ON WATER, GIVES POLICY TO GOD. THE VICE PRESIDENT FOR ACADEMIC AFFAIRS: LEAPS SHORT BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A SWITCH ENGINE, IS JUST AS FAST AS A SPEEDING BULLET, WALKS ON WATER IF SEA IS CALM, TALKS WITH GOD. PROFESSOR: LEAPS SHORT BUILDINGS WITH A RUNNING START AND FAVORABLE WINDS, IS ALMOST AS POWERFUL AS A SWITCH ENGINE, CAN FIRE A SPEEDING BULLET, WALKS ON WATER IN AN INDOOR SWIMMING POOL, TALKS WITH GOD IF SPECIAL REQUEST IS APPROVED. ASSOCIATE PROFESSOR: BARELY CLEARS A QUONSET HUT, LOSES TUG OF WAR WITH LOCOMOTIVE, MISFIRES FREQUENTLY, SWIMS WELL, IS OCCASIONALLY ADDRESSED BY GOD. ASSISTANT PROFESSOR: MAKES HIGH MARKS ON WALLS WHEN TRYING TO LEAP TALL BUILDINGS, IS RUN OVER BY LOCOMOTIVES, CAN SOMETIMES HANDLE A GUN WITHOUT INFLICTING SELF INJURY, DOG PADDLES, TALKS TO ANIMALS. GRADUATE STUDENT: RUNS INTO BUILDINGS, RECOGNIZES LOCOMOTIVES TWO OUT OF THREE TIMES, IS NOT ISSUED AMMUNITION, CAN STAY AFLOAT WITH A LIFE JACKET, TALKS TO WALLS. UNDERGRADUATE AND WORK STUDY STUDENT: FALLS OVER DOORSTEP WHEN TRYING TO ENTER BUILDINGS, SAYS, "LOOK AT THE CHOO-CHOO," WETS HIMSELF WITH A WATER PISTOL, PLAYS IN MUD PUDDLES, MUMBLES TO HIMSELF. DEPARTMENT SECRETARY: LIFTS TALL BUILDINGS AND WALKS UNDER THEM, KICKS LOCOMOTIVES OFF THE TRACKS, CATCHES SPEEDING BULLETS IN HER TEETH AND EATS THEM, FREEZES WATER WITH A SINGLE GLANCE, IS GOD. Job cpu time: 0 days 0 hours 30 minutes 6.8 seconds. File lengths (MBytes): RWF= 60 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 30 15:31:18 2009.