Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/442736/Gau-2611.inp" -scrdir="/scratch/webmo-13362/442736/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2612. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 17-Jan-2020 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------- C5H10F2 S,S 2,4-difluoropentane ------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 H 5 B5 4 A4 3 D3 0 H 5 B6 4 A5 3 D4 0 H 5 B7 4 A6 3 D5 0 H 4 B8 3 A7 2 D6 0 F 4 B9 3 A8 2 D7 0 H 3 B10 2 A9 1 D8 0 H 3 B11 2 A10 1 D9 0 F 2 B12 1 A11 3 D10 0 H 2 B13 1 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.53405 B2 1.5385 B3 1.5385 B4 1.53405 B5 1.11456 B6 1.11431 B7 1.11424 B8 1.39546 B9 1.11619 B10 1.11573 B11 1.11543 B12 1.39546 B13 1.11619 B14 1.11456 B15 1.11424 B16 1.11431 A1 111.96359 A2 114.05585 A3 111.96359 A4 110.97089 A5 111.1536 A6 111.1644 A7 109.01697 A8 109.7033 A9 108.27816 A10 109.48309 A11 107.43931 A12 109.33332 A13 110.97089 A14 111.1644 A15 111.1536 D1 -175.86452 D2 175.86452 D3 179.12496 D4 -61.13474 D5 59.13451 D6 -65.39778 D7 54.29077 D8 -55.25704 D9 61.08587 D10 119.6673 D11 -121.78626 D12 -179.12496 D13 -59.13451 D14 61.13474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.534 estimate D2E/DX2 ! ! R2 R(1,15) 1.1146 estimate D2E/DX2 ! ! R3 R(1,16) 1.1142 estimate D2E/DX2 ! ! R4 R(1,17) 1.1143 estimate D2E/DX2 ! ! R5 R(2,3) 1.5385 estimate D2E/DX2 ! ! R6 R(2,13) 1.3955 estimate D2E/DX2 ! ! R7 R(2,14) 1.1162 estimate D2E/DX2 ! ! R8 R(3,4) 1.5385 estimate D2E/DX2 ! ! R9 R(3,11) 1.1157 estimate D2E/DX2 ! ! R10 R(3,12) 1.1154 estimate D2E/DX2 ! ! R11 R(4,5) 1.534 estimate D2E/DX2 ! ! R12 R(4,9) 1.3955 estimate D2E/DX2 ! ! R13 R(4,10) 1.1162 estimate D2E/DX2 ! ! R14 R(5,6) 1.1146 estimate D2E/DX2 ! ! R15 R(5,7) 1.1143 estimate D2E/DX2 ! ! R16 R(5,8) 1.1142 estimate D2E/DX2 ! ! A1 A(2,1,15) 110.9709 estimate D2E/DX2 ! ! A2 A(2,1,16) 111.1644 estimate D2E/DX2 ! ! A3 A(2,1,17) 111.1536 estimate D2E/DX2 ! ! A4 A(15,1,16) 107.8212 estimate D2E/DX2 ! ! A5 A(15,1,17) 107.6286 estimate D2E/DX2 ! ! A6 A(16,1,17) 107.9447 estimate D2E/DX2 ! ! A7 A(1,2,3) 111.9636 estimate D2E/DX2 ! ! A8 A(1,2,13) 107.4393 estimate D2E/DX2 ! ! A9 A(1,2,14) 109.3333 estimate D2E/DX2 ! ! A10 A(3,2,13) 109.017 estimate D2E/DX2 ! ! A11 A(3,2,14) 109.7033 estimate D2E/DX2 ! ! A12 A(13,2,14) 109.3282 estimate D2E/DX2 ! ! A13 A(2,3,4) 114.0559 estimate D2E/DX2 ! ! A14 A(2,3,11) 108.2782 estimate D2E/DX2 ! ! A15 A(2,3,12) 109.4831 estimate D2E/DX2 ! ! A16 A(4,3,11) 108.2782 estimate D2E/DX2 ! ! A17 A(4,3,12) 109.4831 estimate D2E/DX2 ! ! A18 A(11,3,12) 107.015 estimate D2E/DX2 ! ! A19 A(3,4,5) 111.9636 estimate D2E/DX2 ! ! A20 A(3,4,9) 109.017 estimate D2E/DX2 ! ! A21 A(3,4,10) 109.7033 estimate D2E/DX2 ! ! A22 A(5,4,9) 107.4393 estimate D2E/DX2 ! ! A23 A(5,4,10) 109.3333 estimate D2E/DX2 ! ! A24 A(9,4,10) 109.3282 estimate D2E/DX2 ! ! A25 A(4,5,6) 110.9709 estimate D2E/DX2 ! ! A26 A(4,5,7) 111.1536 estimate D2E/DX2 ! ! A27 A(4,5,8) 111.1644 estimate D2E/DX2 ! ! A28 A(6,5,7) 107.6286 estimate D2E/DX2 ! ! A29 A(6,5,8) 107.8212 estimate D2E/DX2 ! ! A30 A(7,5,8) 107.9447 estimate D2E/DX2 ! ! D1 D(15,1,2,3) -179.125 estimate D2E/DX2 ! ! D2 D(15,1,2,13) -59.4577 estimate D2E/DX2 ! ! D3 D(15,1,2,14) 59.0888 estimate D2E/DX2 ! ! D4 D(16,1,2,3) -59.1345 estimate D2E/DX2 ! ! D5 D(16,1,2,13) 60.5328 estimate D2E/DX2 ! ! D6 D(16,1,2,14) 179.0792 estimate D2E/DX2 ! ! D7 D(17,1,2,3) 61.1347 estimate D2E/DX2 ! ! D8 D(17,1,2,13) -179.198 estimate D2E/DX2 ! ! D9 D(17,1,2,14) -60.6515 estimate D2E/DX2 ! ! D10 D(1,2,3,4) -175.8645 estimate D2E/DX2 ! ! D11 D(1,2,3,11) -55.257 estimate D2E/DX2 ! ! D12 D(1,2,3,12) 61.0859 estimate D2E/DX2 ! ! D13 D(13,2,3,4) 65.3978 estimate D2E/DX2 ! ! D14 D(13,2,3,11) -173.9947 estimate D2E/DX2 ! ! D15 D(13,2,3,12) -57.6518 estimate D2E/DX2 ! ! D16 D(14,2,3,4) -54.2908 estimate D2E/DX2 ! ! D17 D(14,2,3,11) 66.3167 estimate D2E/DX2 ! ! D18 D(14,2,3,12) -177.3404 estimate D2E/DX2 ! ! D19 D(2,3,4,5) 175.8645 estimate D2E/DX2 ! ! D20 D(2,3,4,9) -65.3978 estimate D2E/DX2 ! ! D21 D(2,3,4,10) 54.2908 estimate D2E/DX2 ! ! D22 D(11,3,4,5) 55.257 estimate D2E/DX2 ! ! D23 D(11,3,4,9) 173.9947 estimate D2E/DX2 ! ! D24 D(11,3,4,10) -66.3167 estimate D2E/DX2 ! ! D25 D(12,3,4,5) -61.0859 estimate D2E/DX2 ! ! D26 D(12,3,4,9) 57.6518 estimate D2E/DX2 ! ! D27 D(12,3,4,10) 177.3404 estimate D2E/DX2 ! ! D28 D(3,4,5,6) 179.125 estimate D2E/DX2 ! ! D29 D(3,4,5,7) -61.1347 estimate D2E/DX2 ! ! D30 D(3,4,5,8) 59.1345 estimate D2E/DX2 ! ! D31 D(9,4,5,6) 59.4577 estimate D2E/DX2 ! ! D32 D(9,4,5,7) 179.198 estimate D2E/DX2 ! ! D33 D(9,4,5,8) -60.5328 estimate D2E/DX2 ! ! D34 D(10,4,5,6) -59.0888 estimate D2E/DX2 ! ! D35 D(10,4,5,7) 60.6515 estimate D2E/DX2 ! ! D36 D(10,4,5,8) -179.0792 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 92 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.534049 3 6 0 1.426837 0.000000 2.109475 4 6 0 1.484374 -0.101313 3.643556 5 6 0 2.926096 -0.199715 4.158398 6 1 0 2.949254 -0.256426 5.271271 7 1 0 3.432852 -1.110168 3.763482 8 1 0 3.524979 0.687713 3.849633 9 1 0 0.920365 1.049006 4.196695 10 9 0 0.908771 -0.995171 3.983518 11 1 0 1.977186 -0.870555 1.680407 12 1 0 1.962025 0.920479 1.777092 13 9 0 -0.658952 1.156799 1.952262 14 1 0 -0.554799 -0.895278 1.903578 15 1 0 -1.040611 0.015894 -0.398893 16 1 0 0.533073 0.891919 -0.402290 17 1 0 0.501687 -0.910108 -0.402120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534049 0.000000 3 C 2.546713 1.538499 0.000000 4 C 3.935623 2.581404 1.538499 0.000000 5 C 5.088634 3.935623 2.546713 1.534049 0.000000 6 H 6.045672 4.767670 3.518588 2.195311 1.114558 7 H 5.213515 4.241146 2.827067 2.197439 1.114310 8 H 5.264798 4.273213 2.811280 2.197520 1.114237 9 H 4.422639 3.006188 2.390275 1.395458 2.362991 10 F 4.205312 2.795734 2.184215 1.116188 2.175531 11 H 2.736950 2.165306 1.115728 2.165306 2.736950 12 H 2.802656 2.180801 1.115431 2.180801 2.802656 13 F 2.362991 1.395458 2.390275 3.006188 4.422639 14 H 2.175531 1.116188 2.184215 2.795734 4.205312 15 H 1.114558 2.195311 3.518588 4.767670 6.045672 16 H 1.114237 2.197520 2.811280 4.273213 5.264798 17 H 1.114310 2.197439 2.827067 4.241146 5.213515 6 7 8 9 10 6 H 0.000000 7 H 1.798936 0.000000 8 H 1.801087 1.802300 0.000000 9 H 2.641072 3.341003 2.652357 0.000000 10 F 2.523415 2.536262 3.113610 2.055295 0.000000 11 H 3.770461 2.552564 3.086972 3.336658 2.541921 12 H 3.816938 3.198844 2.606228 2.637433 3.106022 13 F 5.102174 5.016225 4.617936 2.746514 3.348840 14 H 4.901823 4.405313 4.789318 3.348840 2.545224 15 H 6.938584 6.213313 6.272633 5.102174 4.901823 16 H 6.272633 5.456256 5.203080 4.617936 4.789318 17 H 6.213313 5.097450 5.456256 5.016225 4.405313 11 12 13 14 15 11 H 0.000000 12 H 1.793706 0.000000 13 F 3.336658 2.637433 0.000000 14 H 2.541921 3.106022 2.055295 0.000000 15 H 3.770461 3.816938 2.641072 2.523415 0.000000 16 H 3.086972 2.606228 2.652357 3.113610 1.801087 17 H 2.552564 3.198844 3.341003 2.536262 1.798936 16 17 16 H 0.000000 17 H 1.802300 0.000000 Stoichiometry C5H10F2 Framework group C1[X(C5H10F2)] 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 6 0 2.484117 0.820207 0.227078 2 6 0 1.263131 -0.108364 0.243107 3 6 0 -0.022279 0.623907 -0.179360 4 6 0 -1.294270 -0.236280 -0.083978 5 6 0 -2.557200 0.568050 -0.417694 6 1 0 -3.466252 -0.074143 -0.358929 7 1 0 -2.695035 1.414005 0.294380 8 1 0 -2.504447 0.991010 -1.447182 9 1 0 -1.207465 -1.280153 -1.005986 10 9 0 -1.386471 -0.658918 0.944979 11 1 0 -0.151274 1.513769 0.481211 12 1 0 0.091954 1.004824 -1.221492 13 9 0 1.513511 -1.144055 -0.657980 14 1 0 1.135086 -0.532795 1.267480 15 1 0 3.407814 0.269684 0.520247 16 1 0 2.650252 1.248838 -0.787909 17 1 0 2.355016 1.666598 0.940269 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0650968 1.3947759 1.3031672 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.6431315554 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.41D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=32013283. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -396.125389619 A.U. after 12 cycles NFock= 12 Conv=0.28D-08 -V/T= 2.0069 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -24.72857 -24.66393 -10.28331 -10.26481 -10.18789 Alpha occ. eigenvalues -- -10.18632 -10.17888 -1.36086 -1.17045 -0.79329 Alpha occ. eigenvalues -- -0.74865 -0.69763 -0.64292 -0.59781 -0.56051 Alpha occ. eigenvalues -- -0.54818 -0.50069 -0.49314 -0.45016 -0.43205 Alpha occ. eigenvalues -- -0.39623 -0.39339 -0.39192 -0.38433 -0.37634 Alpha occ. eigenvalues -- -0.33217 -0.32035 -0.29472 -0.27405 Alpha virt. eigenvalues -- 0.07600 0.09252 0.11160 0.11436 0.13095 Alpha virt. eigenvalues -- 0.14755 0.16552 0.17299 0.17474 0.18234 Alpha virt. eigenvalues -- 0.19630 0.23187 0.25268 0.25434 0.27523 Alpha virt. eigenvalues -- 0.30605 0.49706 0.51653 0.53924 0.56984 Alpha virt. eigenvalues -- 0.58714 0.59465 0.60754 0.62221 0.65321 Alpha virt. eigenvalues -- 0.66595 0.70706 0.72361 0.75514 0.77400 Alpha virt. eigenvalues -- 0.82905 0.83064 0.85317 0.87125 0.87989 Alpha virt. eigenvalues -- 0.90395 0.90878 0.91967 0.94276 0.94587 Alpha virt. eigenvalues -- 0.96321 1.01710 1.09517 1.16618 1.24239 Alpha virt. eigenvalues -- 1.28134 1.29330 1.32427 1.36848 1.37956 Alpha virt. eigenvalues -- 1.40410 1.42721 1.46524 1.49783 1.59590 Alpha virt. eigenvalues -- 1.63836 1.72408 1.74573 1.76897 1.80634 Alpha virt. eigenvalues -- 1.83304 1.86307 1.88783 1.91260 1.92921 Alpha virt. eigenvalues -- 1.93700 2.00056 2.00587 2.03147 2.10674 Alpha virt. eigenvalues -- 2.11039 2.14328 2.19285 2.19602 2.22858 Alpha virt. eigenvalues -- 2.25203 2.26636 2.30709 2.39760 2.49909 Alpha virt. eigenvalues -- 2.55369 2.60032 2.64421 2.67426 2.78272 Alpha virt. eigenvalues -- 2.84255 2.94833 3.05602 3.32473 4.09040 Alpha virt. eigenvalues -- 4.15900 4.29707 4.36669 4.46353 4.57339 Alpha virt. eigenvalues -- 5.06710 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.182579 0.361974 -0.046541 0.004235 -0.000063 0.000002 2 C 0.361974 4.627541 0.327973 -0.022575 0.005781 -0.000123 3 C -0.046541 0.327973 5.382099 0.336103 -0.066205 0.005377 4 C 0.004235 -0.022575 0.336103 4.546439 0.359830 -0.022954 5 C -0.000063 0.005781 -0.066205 0.359830 5.273516 0.360909 6 H 0.000002 -0.000123 0.005377 -0.022954 0.360909 0.565766 7 H -0.000007 -0.000150 -0.010841 -0.022745 0.347540 -0.033038 8 H -0.000004 -0.000182 0.000866 -0.020369 0.341912 -0.023790 9 H 0.000027 -0.008556 -0.053259 0.348074 -0.056618 -0.004515 10 F 0.000113 0.006088 -0.074657 0.351181 -0.064803 0.002149 11 H -0.002025 -0.032290 0.321173 -0.027823 -0.010079 -0.000019 12 H -0.008109 -0.024698 0.330061 -0.023051 -0.000082 -0.000144 13 F -0.035426 0.244873 -0.040678 0.004318 0.000080 0.000001 14 H -0.059033 0.360166 -0.065628 -0.009192 0.000269 -0.000004 15 H 0.365983 -0.025437 0.004898 -0.000095 0.000002 -0.000000 16 H 0.365253 -0.025535 -0.008947 -0.000036 -0.000004 0.000000 17 H 0.339947 -0.021595 -0.000702 -0.000212 -0.000006 -0.000000 7 8 9 10 11 12 1 C -0.000007 -0.000004 0.000027 0.000113 -0.002025 -0.008109 2 C -0.000150 -0.000182 -0.008556 0.006088 -0.032290 -0.024698 3 C -0.010841 0.000866 -0.053259 -0.074657 0.321173 0.330061 4 C -0.022745 -0.020369 0.348074 0.351181 -0.027823 -0.023051 5 C 0.347540 0.341912 -0.056618 -0.064803 -0.010079 -0.000082 6 H -0.033038 -0.023790 -0.004515 0.002149 -0.000019 -0.000144 7 H 0.593491 -0.024849 0.004757 0.001705 0.006845 0.000419 8 H -0.024849 0.575789 0.002813 0.003087 0.000454 0.000809 9 H 0.004757 0.002813 0.817042 -0.047781 0.004998 0.002709 10 F 0.001705 0.003087 -0.047781 8.871508 0.000803 0.003039 11 H 0.006845 0.000454 0.004998 0.000803 0.629113 -0.025970 12 H 0.000419 0.000809 0.002709 0.003039 -0.025970 0.592058 13 F -0.000000 -0.000001 0.003795 -0.000223 0.002296 0.000075 14 H 0.000015 -0.000012 0.000758 0.007259 0.002650 0.006190 15 H 0.000000 -0.000000 0.000002 0.000002 -0.000099 -0.000015 16 H 0.000000 -0.000000 0.000007 -0.000001 0.000462 0.004813 17 H 0.000000 0.000000 -0.000003 0.000005 0.001456 0.000449 13 14 15 16 17 1 C -0.035426 -0.059033 0.365983 0.365253 0.339947 2 C 0.244873 0.360166 -0.025437 -0.025535 -0.021595 3 C -0.040678 -0.065628 0.004898 -0.008947 -0.000702 4 C 0.004318 -0.009192 -0.000095 -0.000036 -0.000212 5 C 0.000080 0.000269 0.000002 -0.000004 -0.000006 6 H 0.000001 -0.000004 -0.000000 0.000000 -0.000000 7 H -0.000000 0.000015 0.000000 0.000000 0.000000 8 H -0.000001 -0.000012 -0.000000 -0.000000 0.000000 9 H 0.003795 0.000758 0.000002 0.000007 -0.000003 10 F -0.000223 0.007259 0.000002 -0.000001 0.000005 11 H 0.002296 0.002650 -0.000099 0.000462 0.001456 12 H 0.000075 0.006190 -0.000015 0.004813 0.000449 13 F 9.171922 -0.031637 0.000724 0.000639 0.002319 14 H -0.031637 0.663363 -0.004205 0.005330 0.001686 15 H 0.000724 -0.004205 0.559804 -0.029951 -0.027496 16 H 0.000639 0.005330 -0.029951 0.560461 -0.027201 17 H 0.002319 0.001686 -0.027496 -0.027201 0.591034 Mulliken charges: 1 1 C -0.468905 2 C 0.226746 3 C -0.341090 4 C 0.198874 5 C -0.491977 6 H 0.150383 7 H 0.136857 8 H 0.143475 9 H -0.014250 10 F -0.059475 11 H 0.128054 12 H 0.141447 13 F -0.323077 14 H 0.122026 15 H 0.155884 16 H 0.154711 17 H 0.140317 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017993 2 C 0.348772 3 C -0.071589 4 C 0.184624 5 C -0.061262 10 F -0.059475 13 F -0.323077 Electronic spatial extent (au): = 973.3907 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3058 Y= 1.7672 Z= 0.9913 Tot= 2.0492 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.1299 YY= -44.3121 ZZ= -42.9219 XY= 1.4157 XZ= 1.4432 YZ= -1.1679 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9914 YY= -1.1908 ZZ= 0.1994 XY= 1.4157 XZ= 1.4432 YZ= -1.1679 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.6779 YYY= -12.0519 ZZZ= 3.5247 XYY= -0.9207 XXY= -2.7545 XXZ= 3.8260 XZZ= 1.5212 YZZ= -2.4062 YYZ= 3.2578 XYZ= -1.8761 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -880.7482 YYYY= -197.4489 ZZZZ= -123.2530 XXXY= -0.2044 XXXZ= -17.8284 YYYX= -5.0320 YYYZ= 0.3575 ZZZX= -20.3585 ZZZY= -3.1078 XXYY= -186.2033 XXZZ= -171.3821 YYZZ= -51.8377 XXYZ= -2.8490 YYXZ= -6.6218 ZZXY= -2.7444 N-N= 3.366431315554D+02 E-N=-1.603533251937D+03 KE= 3.934139092717D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002089612 -0.002131439 -0.009612491 2 6 0.008061006 -0.006899632 -0.009048452 3 6 0.009092608 0.019250875 -0.013571691 4 6 0.184072841 0.355414706 -0.095076364 5 6 0.023241105 0.018874663 0.004085666 6 1 -0.001969433 0.000366146 -0.011657145 7 1 -0.006934395 0.007035994 0.001991725 8 1 -0.004890970 -0.009979813 0.004397692 9 1 0.031301088 -0.050636586 -0.031571670 10 9 -0.228986646 -0.337004513 0.134805987 11 1 -0.005024333 0.006243696 0.004947347 12 1 -0.006851155 -0.009798545 0.001107897 13 9 -0.002233157 -0.002280042 0.003792313 14 1 0.002674412 0.011169335 -0.000945879 15 1 0.010809201 0.000248079 0.005546598 16 1 -0.005256762 -0.008910024 0.005936142 17 1 -0.005015797 0.009037101 0.004872325 ------------------------------------------------------------------- Cartesian Forces: Max 0.355414706 RMS 0.084133822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.429021578 RMS 0.048202645 Search for a local minimum. Step number 1 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00257 0.00257 0.00316 0.00316 0.03333 Eigenvalues --- 0.04303 0.04432 0.04749 0.05036 0.05259 Eigenvalues --- 0.05455 0.05455 0.05489 0.05489 0.08493 Eigenvalues --- 0.09051 0.09188 0.12336 0.14534 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16458 0.16712 0.21959 0.23217 0.23368 Eigenvalues --- 0.28652 0.28652 0.29053 0.29053 0.31954 Eigenvalues --- 0.32001 0.32032 0.32122 0.32122 0.32148 Eigenvalues --- 0.32148 0.32156 0.32156 0.46382 1.61354 RFO step: Lambda=-1.28333689D-01 EMin= 2.56680992D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.825 Iteration 1 RMS(Cart)= 0.03848489 RMS(Int)= 0.00091171 Iteration 2 RMS(Cart)= 0.00086009 RMS(Int)= 0.00011273 Iteration 3 RMS(Cart)= 0.00000106 RMS(Int)= 0.00011272 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011272 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89893 -0.00674 0.00000 -0.01328 -0.01328 2.88566 R2 2.10621 -0.01207 0.00000 -0.02215 -0.02215 2.08406 R3 2.10560 -0.01179 0.00000 -0.02161 -0.02161 2.08399 R4 2.10574 -0.01140 0.00000 -0.02090 -0.02090 2.08484 R5 2.90734 -0.00665 0.00000 -0.01321 -0.01321 2.89413 R6 2.63703 0.00030 0.00000 0.00042 0.00042 2.63745 R7 2.10929 -0.01060 0.00000 -0.01952 -0.01952 2.08977 R8 2.90734 0.00785 0.00000 0.01560 0.01560 2.92294 R9 2.10842 -0.00925 0.00000 -0.01702 -0.01702 2.09140 R10 2.10786 -0.01170 0.00000 -0.02151 -0.02151 2.08635 R11 2.89893 0.00744 0.00000 0.01464 0.01464 2.91357 R12 2.63703 -0.06691 0.00000 -0.20163 -0.20163 2.43541 R13 2.10929 0.42902 0.00000 0.20312 0.20312 2.31241 R14 2.10621 -0.01170 0.00000 -0.02146 -0.02146 2.08475 R15 2.10574 -0.00961 0.00000 -0.01762 -0.01762 2.08812 R16 2.10560 -0.01180 0.00000 -0.02162 -0.02162 2.08398 A1 1.93681 -0.00131 0.00000 -0.00373 -0.00374 1.93307 A2 1.94018 -0.00224 0.00000 -0.00661 -0.00662 1.93357 A3 1.94000 -0.00036 0.00000 -0.00082 -0.00082 1.93918 A4 1.88184 0.00157 0.00000 0.00409 0.00407 1.88591 A5 1.87847 0.00119 0.00000 0.00381 0.00381 1.88228 A6 1.88399 0.00137 0.00000 0.00391 0.00391 1.88790 A7 1.95413 0.00332 0.00000 0.01003 0.01000 1.96413 A8 1.87517 0.00160 0.00000 0.00634 0.00634 1.88151 A9 1.90823 -0.00038 0.00000 0.00062 0.00062 1.90885 A10 1.90271 -0.00170 0.00000 -0.00356 -0.00363 1.89907 A11 1.91468 -0.00063 0.00000 -0.00174 -0.00177 1.91292 A12 1.90814 -0.00230 0.00000 -0.01211 -0.01213 1.89601 A13 1.99065 -0.00214 0.00000 -0.00539 -0.00539 1.98526 A14 1.88981 0.00137 0.00000 0.00295 0.00293 1.89274 A15 1.91084 -0.00134 0.00000 -0.00485 -0.00484 1.90600 A16 1.88981 -0.00088 0.00000 -0.00381 -0.00382 1.88599 A17 1.91084 0.00311 0.00000 0.01033 0.01032 1.92116 A18 1.86776 -0.00002 0.00000 0.00108 0.00108 1.86885 A19 1.95413 -0.00675 0.00000 -0.01340 -0.01384 1.94030 A20 1.90271 -0.00439 0.00000 -0.02513 -0.02554 1.87716 A21 1.91468 0.00569 0.00000 0.02232 0.02228 1.93696 A22 1.87517 -0.00149 0.00000 -0.01403 -0.01460 1.86057 A23 1.90823 0.00797 0.00000 0.02958 0.02952 1.93774 A24 1.90814 -0.00118 0.00000 -0.00017 0.00015 1.90828 A25 1.93681 -0.00238 0.00000 -0.00710 -0.00714 1.92967 A26 1.94000 -0.00471 0.00000 -0.01400 -0.01402 1.92598 A27 1.94018 0.00426 0.00000 0.01298 0.01302 1.95320 A28 1.87847 0.00254 0.00000 0.00571 0.00562 1.88410 A29 1.88184 -0.00021 0.00000 0.00039 0.00041 1.88224 A30 1.88399 0.00066 0.00000 0.00243 0.00248 1.88647 D1 -3.12632 0.00045 0.00000 0.00161 0.00159 -3.12473 D2 -1.03773 0.00135 0.00000 0.00723 0.00725 -1.03048 D3 1.03129 -0.00069 0.00000 -0.00327 -0.00328 1.02801 D4 -1.03209 0.00006 0.00000 -0.00012 -0.00013 -1.03222 D5 1.05650 0.00097 0.00000 0.00550 0.00553 1.06202 D6 3.12552 -0.00107 0.00000 -0.00500 -0.00500 3.12052 D7 1.06700 0.00005 0.00000 -0.00017 -0.00018 1.06682 D8 -3.12759 0.00096 0.00000 0.00545 0.00547 -3.12212 D9 -1.05857 -0.00109 0.00000 -0.00505 -0.00506 -1.06363 D10 -3.06941 0.00149 0.00000 0.00542 0.00542 -3.06400 D11 -0.96442 -0.00004 0.00000 -0.00082 -0.00083 -0.96524 D12 1.06615 -0.00003 0.00000 -0.00053 -0.00054 1.06561 D13 1.14141 -0.00144 0.00000 -0.00629 -0.00627 1.13513 D14 -3.03678 -0.00297 0.00000 -0.01253 -0.01252 -3.04930 D15 -1.00621 -0.00296 0.00000 -0.01224 -0.01223 -1.01845 D16 -0.94755 0.00278 0.00000 0.01170 0.01170 -0.93585 D17 1.15744 0.00125 0.00000 0.00546 0.00545 1.16290 D18 -3.09517 0.00126 0.00000 0.00576 0.00574 -3.08943 D19 3.06941 0.00649 0.00000 0.02957 0.02946 3.09887 D20 -1.14141 -0.00236 0.00000 -0.01239 -0.01218 -1.15359 D21 0.94755 -0.00305 0.00000 -0.01448 -0.01454 0.93302 D22 0.96442 0.00677 0.00000 0.03203 0.03190 0.99632 D23 3.03678 -0.00208 0.00000 -0.00992 -0.00974 3.02705 D24 -1.15744 -0.00278 0.00000 -0.01201 -0.01209 -1.16953 D25 -1.06615 0.00559 0.00000 0.02726 0.02713 -1.03902 D26 1.00621 -0.00326 0.00000 -0.01469 -0.01451 0.99171 D27 3.09517 -0.00396 0.00000 -0.01678 -0.01686 3.07831 D28 3.12632 -0.00526 0.00000 -0.02485 -0.02483 3.10149 D29 -1.06700 -0.00677 0.00000 -0.03164 -0.03155 -1.09855 D30 1.03209 -0.00624 0.00000 -0.02924 -0.02920 1.00289 D31 1.03773 0.00509 0.00000 0.02301 0.02287 1.06061 D32 3.12759 0.00358 0.00000 0.01622 0.01615 -3.13944 D33 -1.05650 0.00411 0.00000 0.01861 0.01850 -1.03800 D34 -1.03129 0.00297 0.00000 0.01498 0.01501 -1.01628 D35 1.05857 0.00147 0.00000 0.00819 0.00829 1.06686 D36 -3.12552 0.00200 0.00000 0.01059 0.01064 -3.11489 Item Value Threshold Converged? Maximum Force 0.429022 0.000450 NO RMS Force 0.048203 0.000300 NO Maximum Displacement 0.148722 0.001800 NO RMS Displacement 0.038888 0.001200 NO Predicted change in Energy=-6.850684D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001063 0.006588 0.001414 2 6 0 0.012660 0.007463 1.528394 3 6 0 1.431603 -0.000954 2.104623 4 6 0 1.476943 -0.110032 3.646862 5 6 0 2.930106 -0.174589 4.158026 6 1 0 2.951817 -0.210829 5.260418 7 1 0 3.431325 -1.082867 3.777489 8 1 0 3.518532 0.701127 3.837043 9 1 0 0.964942 0.970306 4.128145 10 9 0 0.831079 -1.073329 4.037121 11 1 0 1.975550 -0.867777 1.683231 12 1 0 1.963589 0.907930 1.773200 13 9 0 -0.641204 1.162715 1.959416 14 1 0 -0.543856 -0.872992 1.899891 15 1 0 -1.032858 0.030136 -0.381603 16 1 0 0.532367 0.888148 -0.394483 17 1 0 0.489480 -0.897969 -0.399074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527024 0.000000 3 C 2.543618 1.531507 0.000000 4 C 3.934604 2.577952 1.546756 0.000000 5 C 5.088176 3.931870 2.547964 1.541797 0.000000 6 H 6.034181 4.755450 3.509151 2.188373 1.103201 7 H 5.216545 4.234917 2.822747 2.187025 1.104988 8 H 5.250431 4.254665 2.801690 2.205047 1.102794 9 H 4.346000 2.931316 2.292544 1.288762 2.274543 10 F 4.259351 2.851602 2.290232 1.223677 2.286540 11 H 2.737082 2.154752 1.106721 2.163015 2.741587 12 H 2.793412 2.162613 1.104047 2.187162 2.791666 13 F 2.362818 1.395680 2.381541 2.992307 4.401876 14 H 2.162132 1.105858 2.169056 2.778064 4.201827 15 H 1.102837 2.177546 3.500837 4.748397 6.029529 16 H 1.102799 2.177879 2.800832 4.268613 5.253942 17 H 1.103251 2.182269 2.821477 4.238576 5.219875 6 7 8 9 10 6 H 0.000000 7 H 1.785905 0.000000 8 H 1.782926 1.787117 0.000000 9 H 2.573868 3.228238 2.584187 0.000000 10 F 2.595746 2.613193 3.226629 2.050036 0.000000 11 H 3.765760 2.559582 3.079150 3.221410 2.625426 12 H 3.793271 3.183504 2.592309 2.558701 3.214545 13 F 5.068830 4.993347 4.587150 2.705570 3.388858 14 H 4.894010 4.401304 4.767956 3.261798 2.549182 15 H 6.911447 6.202076 6.241983 5.021249 4.921078 16 H 6.248151 5.449239 5.182468 4.544011 4.855485 17 H 6.210082 5.111978 5.447656 4.920592 4.452782 11 12 13 14 15 11 H 0.000000 12 H 1.778025 0.000000 13 F 3.323638 2.623839 0.000000 14 H 2.528710 3.078151 2.038901 0.000000 15 H 3.757699 3.793731 2.629923 2.501995 0.000000 16 H 3.079439 2.597622 2.644522 3.086102 1.785016 17 H 2.558380 3.186384 3.329765 2.520645 1.783030 16 17 16 H 0.000000 17 H 1.786638 0.000000 Stoichiometry C5H10F2 Framework group C1[X(C5H10F2)] 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 6 0 2.492241 0.775016 0.318557 2 6 0 1.262533 -0.124940 0.220068 3 6 0 -0.010976 0.656107 -0.117056 4 6 0 -1.291872 -0.210933 -0.116765 5 6 0 -2.542857 0.643738 -0.402621 6 1 0 -3.444858 0.009707 -0.440722 7 1 0 -2.686952 1.393281 0.396390 8 1 0 -2.464938 1.178650 -1.363845 9 1 0 -1.191508 -1.052920 -1.087276 10 9 0 -1.408169 -0.820354 0.937970 11 1 0 -0.139320 1.458017 0.634808 12 1 0 0.113481 1.147954 -1.097625 13 9 0 1.497599 -1.059695 -0.789338 14 1 0 1.125074 -0.664011 1.175803 15 1 0 3.393785 0.181538 0.544947 16 1 0 2.663843 1.308506 -0.631237 17 1 0 2.372106 1.525787 1.117978 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8326890 1.3841485 1.3005058 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.4152099798 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.85D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/442736/Gau-2612.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.998423 -0.056078 0.001069 0.002497 Ang= -6.44 deg. ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=32013283. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -396.200609192 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001420906 -0.000821215 -0.004696267 2 6 0.006194415 -0.006259744 -0.007115533 3 6 0.001416193 0.002250029 0.000253690 4 6 0.072952393 0.186479914 -0.033588260 5 6 0.003590842 0.002383130 0.001921048 6 1 -0.000902439 -0.000406489 -0.004903300 7 1 -0.002673803 0.003220403 0.001259475 8 1 -0.004131013 -0.003893495 0.000962424 9 1 0.024678511 -0.050338208 -0.025419807 10 9 -0.093053131 -0.138450660 0.055840921 11 1 -0.002629548 0.002763231 0.001639021 12 1 -0.002795332 -0.003956728 0.002202785 13 9 -0.002371783 0.000300855 0.003444869 14 1 0.000712382 0.006072869 0.000772906 15 1 0.004446116 0.000353782 0.002581352 16 1 -0.002011571 -0.003420165 0.002427059 17 1 -0.002001327 0.003722490 0.002417617 ------------------------------------------------------------------- Cartesian Forces: Max 0.186479914 RMS 0.038702593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.175913394 RMS 0.020679162 Search for a local minimum. Step number 2 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.52D-02 DEPred=-6.85D-02 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 3.14D-01 DXNew= 5.0454D-01 9.4119D-01 Trust test= 1.10D+00 RLast= 3.14D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.05140619 RMS(Int)= 0.03214264 Iteration 2 RMS(Cart)= 0.02937775 RMS(Int)= 0.00113832 Iteration 3 RMS(Cart)= 0.00086096 RMS(Int)= 0.00069412 Iteration 4 RMS(Cart)= 0.00000052 RMS(Int)= 0.00069412 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88566 -0.00272 -0.02655 0.00000 -0.02655 2.85911 R2 2.08406 -0.00506 -0.04430 0.00000 -0.04430 2.03976 R3 2.08399 -0.00457 -0.04323 0.00000 -0.04323 2.04076 R4 2.08484 -0.00482 -0.04179 0.00000 -0.04179 2.04305 R5 2.89413 -0.00322 -0.02643 0.00000 -0.02643 2.86770 R6 2.63745 0.00242 0.00084 0.00000 0.00084 2.63829 R7 2.08977 -0.00493 -0.03904 0.00000 -0.03904 2.05073 R8 2.92294 -0.00383 0.03121 0.00000 0.03121 2.95415 R9 2.09140 -0.00408 -0.03404 0.00000 -0.03404 2.05736 R10 2.08635 -0.00527 -0.04303 0.00000 -0.04303 2.04332 R11 2.91357 -0.00419 0.02928 0.00000 0.02928 2.94286 R12 2.43541 -0.06149 -0.40325 0.00000 -0.40325 2.03215 R13 2.31241 0.17591 0.40625 0.00000 0.40625 2.71866 R14 2.08475 -0.00490 -0.04292 0.00000 -0.04292 2.04182 R15 2.08812 -0.00429 -0.03523 0.00000 -0.03523 2.05289 R16 2.08398 -0.00558 -0.04325 0.00000 -0.04325 2.04073 A1 1.93307 -0.00092 -0.00748 0.00000 -0.00753 1.92553 A2 1.93357 -0.00092 -0.01324 0.00000 -0.01330 1.92026 A3 1.93918 -0.00058 -0.00164 0.00000 -0.00165 1.93752 A4 1.88591 0.00078 0.00815 0.00000 0.00804 1.89395 A5 1.88228 0.00095 0.00762 0.00000 0.00762 1.88991 A6 1.88790 0.00080 0.00781 0.00000 0.00779 1.89568 A7 1.96413 0.00260 0.02000 0.00000 0.01982 1.98396 A8 1.88151 0.00096 0.01267 0.00000 0.01265 1.89415 A9 1.90885 0.00024 0.00124 0.00000 0.00124 1.91009 A10 1.89907 -0.00158 -0.00727 0.00000 -0.00767 1.89140 A11 1.91292 -0.00072 -0.00354 0.00000 -0.00373 1.90919 A12 1.89601 -0.00162 -0.02426 0.00000 -0.02435 1.87166 A13 1.98526 -0.00138 -0.01078 0.00000 -0.01079 1.97446 A14 1.89274 0.00032 0.00587 0.00000 0.00577 1.89852 A15 1.90600 0.00039 -0.00967 0.00000 -0.00958 1.89643 A16 1.88599 0.00069 -0.00763 0.00000 -0.00765 1.87834 A17 1.92116 -0.00010 0.02065 0.00000 0.02063 1.94180 A18 1.86885 0.00017 0.00216 0.00000 0.00219 1.87104 A19 1.94030 0.00202 -0.02767 0.00000 -0.03019 1.91011 A20 1.87716 -0.00270 -0.05109 0.00000 -0.05360 1.82356 A21 1.93696 -0.00033 0.04455 0.00000 0.04413 1.98109 A22 1.86057 0.00000 -0.02921 0.00000 -0.03264 1.82792 A23 1.93774 -0.00006 0.05903 0.00000 0.05855 1.99629 A24 1.90828 0.00098 0.00029 0.00000 0.00227 1.91055 A25 1.92967 -0.00064 -0.01428 0.00000 -0.01449 1.91518 A26 1.92598 -0.00070 -0.02803 0.00000 -0.02814 1.89784 A27 1.95320 -0.00164 0.02604 0.00000 0.02624 1.97944 A28 1.88410 0.00057 0.01125 0.00000 0.01069 1.89479 A29 1.88224 0.00133 0.00081 0.00000 0.00091 1.88315 A30 1.88647 0.00124 0.00496 0.00000 0.00526 1.89173 D1 -3.12473 0.00049 0.00319 0.00000 0.00308 -3.12164 D2 -1.03048 0.00076 0.01450 0.00000 0.01460 -1.01588 D3 1.02801 -0.00050 -0.00656 0.00000 -0.00665 1.02136 D4 -1.03222 0.00027 -0.00026 0.00000 -0.00031 -1.03253 D5 1.06202 0.00054 0.01106 0.00000 0.01121 1.07323 D6 3.12052 -0.00073 -0.01001 0.00000 -0.01004 3.11047 D7 1.06682 0.00028 -0.00037 0.00000 -0.00043 1.06639 D8 -3.12212 0.00055 0.01095 0.00000 0.01109 -3.11103 D9 -1.06363 -0.00071 -0.01012 0.00000 -0.01017 -1.07379 D10 -3.06400 -0.00039 0.01084 0.00000 0.01084 -3.05315 D11 -0.96524 -0.00018 -0.00165 0.00000 -0.00169 -0.96694 D12 1.06561 0.00042 -0.00108 0.00000 -0.00114 1.06447 D13 1.13513 -0.00216 -0.01255 0.00000 -0.01241 1.12272 D14 -3.04930 -0.00194 -0.02504 0.00000 -0.02495 -3.07425 D15 -1.01845 -0.00135 -0.02446 0.00000 -0.02440 -1.04285 D16 -0.93585 0.00116 0.02340 0.00000 0.02338 -0.91248 D17 1.16290 0.00138 0.01090 0.00000 0.01084 1.17373 D18 -3.08943 0.00197 0.01148 0.00000 0.01139 -3.07804 D19 3.09887 0.00095 0.05891 0.00000 0.05819 -3.12612 D20 -1.15359 0.00047 -0.02436 0.00000 -0.02306 -1.17665 D21 0.93302 -0.00019 -0.02907 0.00000 -0.02943 0.90358 D22 0.99632 0.00094 0.06381 0.00000 0.06298 1.05930 D23 3.02705 0.00046 -0.01947 0.00000 -0.01828 3.00877 D24 -1.16953 -0.00021 -0.02418 0.00000 -0.02465 -1.19418 D25 -1.03902 0.00039 0.05427 0.00000 0.05343 -0.98558 D26 0.99171 -0.00009 -0.02901 0.00000 -0.02782 0.96389 D27 3.07831 -0.00075 -0.03372 0.00000 -0.03419 3.04413 D28 3.10149 -0.00086 -0.04965 0.00000 -0.04946 3.05203 D29 -1.09855 -0.00101 -0.06310 0.00000 -0.06250 -1.16106 D30 1.00289 -0.00101 -0.05840 0.00000 -0.05809 0.94480 D31 1.06061 0.00129 0.04575 0.00000 0.04482 1.10543 D32 -3.13944 0.00114 0.03230 0.00000 0.03178 -3.10766 D33 -1.03800 0.00114 0.03700 0.00000 0.03619 -1.00180 D34 -1.01628 0.00014 0.03002 0.00000 0.03023 -0.98605 D35 1.06686 -0.00001 0.01658 0.00000 0.01719 1.08404 D36 -3.11489 -0.00001 0.02127 0.00000 0.02160 -3.09328 Item Value Threshold Converged? Maximum Force 0.175913 0.000450 NO RMS Force 0.020679 0.000300 NO Maximum Displacement 0.317171 0.001800 NO RMS Displacement 0.078244 0.001200 NO Predicted change in Energy=-1.392910D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004119 0.019953 0.004446 2 6 0 0.038796 0.022026 1.517021 3 6 0 1.441983 -0.003368 2.094338 4 6 0 1.462726 -0.127955 3.652497 5 6 0 2.937303 -0.123361 4.153257 6 1 0 2.955668 -0.118317 5.233576 7 1 0 3.427539 -1.027412 3.803250 8 1 0 3.505186 0.727708 3.807726 9 1 0 1.052275 0.802466 4.002163 10 9 0 0.669522 -1.219535 4.151502 11 1 0 1.972646 -0.862726 1.687905 12 1 0 1.967666 0.882214 1.764847 13 9 0 -0.604166 1.173982 1.973922 14 1 0 -0.520605 -0.828798 1.892284 15 1 0 -1.015638 0.058725 -0.347248 16 1 0 0.531979 0.880653 -0.378695 17 1 0 0.466137 -0.873178 -0.392679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512973 0.000000 3 C 2.536857 1.517522 0.000000 4 C 3.931626 2.571056 1.563269 0.000000 5 C 5.082985 3.920742 2.547455 1.557292 0.000000 6 H 6.006210 4.726586 3.487014 2.174576 1.080487 7 H 5.219931 4.220395 2.812734 2.166157 1.086344 8 H 5.217598 4.214402 2.779745 2.219887 1.079908 9 H 4.206269 2.795024 2.107377 1.075370 2.105544 10 F 4.379174 2.979896 2.511509 1.438654 2.518815 11 H 2.736468 2.133486 1.088708 2.158593 2.748669 12 H 2.774531 2.126472 1.081279 2.199688 2.766926 13 F 2.362335 1.396124 2.363763 2.963899 4.355984 14 H 2.135332 1.085197 2.138670 2.742833 4.191273 15 H 1.079396 2.142120 3.464837 4.709044 5.992783 16 H 1.079925 2.138740 2.779477 4.258413 5.228022 17 H 1.081135 2.151967 2.809643 4.232256 5.228233 6 7 8 9 10 6 H 0.000000 7 H 1.759246 0.000000 8 H 1.746647 1.756843 0.000000 9 H 2.446860 3.004979 2.461741 0.000000 10 F 2.758628 2.786547 3.457012 2.063320 0.000000 11 H 3.753965 2.572648 3.061340 2.995953 2.809760 12 H 3.742898 3.151663 2.561483 2.418653 3.434916 13 F 4.996778 4.944412 4.522032 2.644916 3.477507 14 H 4.873755 4.390794 4.722142 3.096218 2.583243 15 H 6.851876 6.176418 6.176504 4.873068 4.971163 16 H 6.194335 5.432645 5.137068 4.412339 4.995237 17 H 6.198574 5.138044 5.426054 4.739828 4.561897 11 12 13 14 15 11 H 0.000000 12 H 1.746642 0.000000 13 F 3.296959 2.596760 0.000000 14 H 2.501843 3.022465 2.006184 0.000000 15 H 3.731054 3.746890 2.607861 2.459320 0.000000 16 H 3.063613 2.579917 2.629006 3.031089 1.752620 17 H 2.568756 3.160839 3.307145 2.489313 1.751047 16 17 16 H 0.000000 17 H 1.755122 0.000000 Stoichiometry C5H10F2 Framework group C1[X(C5H10F2)] 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 6 0 2.509554 0.632868 0.502562 2 6 0 1.261803 -0.155398 0.169630 3 6 0 0.014622 0.700573 0.048272 4 6 0 -1.286550 -0.137731 -0.170832 5 6 0 -2.505169 0.822438 -0.305746 6 1 0 -3.392138 0.254484 -0.546921 7 1 0 -2.662670 1.322262 0.645838 8 1 0 -2.375679 1.575557 -1.068797 9 1 0 -1.167730 -0.567936 -1.149212 10 9 0 -1.462265 -1.187947 0.796585 11 1 0 -0.110819 1.269482 0.967996 12 1 0 0.160890 1.413570 -0.751356 13 9 0 1.463705 -0.813446 -1.045018 14 1 0 1.103527 -0.917481 0.925826 15 1 0 3.364648 -0.023670 0.556110 16 1 0 2.693488 1.373968 -0.261098 17 1 0 2.407962 1.135801 1.454187 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3736262 1.3710783 1.2836967 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2961458024 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 3.14D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/442736/Gau-2612.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.991466 -0.130191 0.001790 0.006542 Ang= -14.98 deg. ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=32013283. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -396.229454034 A.U. after 13 cycles NFock= 13 Conv=0.16D-08 -V/T= 2.0081 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000400706 0.001481093 0.005767463 2 6 0.002729442 -0.003380238 -0.003200628 3 6 -0.012893236 -0.025128136 0.018020678 4 6 0.018975841 0.015337561 -0.013951401 5 6 -0.024042724 -0.025078031 0.000522758 6 1 0.001028993 -0.001075365 0.010127171 7 1 0.006223478 -0.005200061 -0.000451795 8 1 -0.001263753 0.009348867 -0.006737273 9 1 -0.017491936 0.005028761 0.011174168 10 9 0.024675214 0.023292192 -0.015713471 11 1 0.002756532 -0.004955665 -0.004904485 12 1 0.006050045 0.009217158 0.003429966 13 9 -0.002469431 0.005010266 0.002623522 14 1 -0.004316619 -0.005241369 0.004817469 15 1 -0.009875959 0.000883594 -0.003393250 16 1 0.005232356 0.008590954 -0.005018805 17 1 0.004281051 -0.008131582 -0.003112087 ------------------------------------------------------------------- Cartesian Forces: Max 0.025128136 RMS 0.010820433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036728030 RMS 0.007255830 Search for a local minimum. Step number 3 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00257 0.00257 0.00316 0.00316 0.03413 Eigenvalues --- 0.04090 0.04261 0.04776 0.05058 0.05320 Eigenvalues --- 0.05460 0.05543 0.05636 0.05783 0.08323 Eigenvalues --- 0.08338 0.09539 0.12228 0.15858 0.15992 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16904 Eigenvalues --- 0.17140 0.17876 0.21934 0.23209 0.24082 Eigenvalues --- 0.28642 0.28745 0.29048 0.29206 0.31963 Eigenvalues --- 0.32006 0.32049 0.32122 0.32133 0.32147 Eigenvalues --- 0.32151 0.32154 0.33157 0.46324 0.52603 RFO step: Lambda=-1.13614797D-02 EMin= 2.56678066D-03 Quartic linear search produced a step of -0.28664. Iteration 1 RMS(Cart)= 0.04766470 RMS(Int)= 0.00236437 Iteration 2 RMS(Cart)= 0.00327281 RMS(Int)= 0.00147692 Iteration 3 RMS(Cart)= 0.00000371 RMS(Int)= 0.00147692 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00147692 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85911 0.00575 0.00761 0.00981 0.01743 2.87653 R2 2.03976 0.01047 0.01270 0.01590 0.02859 2.06836 R3 2.04076 0.01119 0.01239 0.01789 0.03028 2.07104 R4 2.04305 0.00969 0.01198 0.01455 0.02653 2.06957 R5 2.86770 0.00428 0.00758 0.00597 0.01355 2.88125 R6 2.63829 0.00613 -0.00024 0.01075 0.01051 2.64880 R7 2.05073 0.00800 0.01119 0.01104 0.02223 2.07296 R8 2.95415 -0.01660 -0.00894 -0.04212 -0.05106 2.90309 R9 2.05736 0.00709 0.00976 0.01003 0.01979 2.07715 R10 2.04332 0.00945 0.01233 0.01363 0.02596 2.06928 R11 2.94286 -0.01605 -0.00839 -0.04063 -0.04903 2.89383 R12 2.03215 0.01466 0.11559 -0.04439 0.07120 2.10336 R13 2.71866 -0.03673 -0.11645 0.05128 -0.06516 2.65350 R14 2.04182 0.01014 0.01230 0.01539 0.02769 2.06952 R15 2.05289 0.00728 0.01010 0.01015 0.02025 2.07314 R16 2.04073 0.00886 0.01240 0.01203 0.02442 2.06515 A1 1.92553 -0.00018 0.00216 -0.00254 -0.00038 1.92515 A2 1.92026 0.00173 0.00381 0.00595 0.00978 1.93004 A3 1.93752 -0.00094 0.00047 -0.00506 -0.00458 1.93294 A4 1.89395 -0.00073 -0.00231 -0.00139 -0.00369 1.89027 A5 1.88991 0.00045 -0.00219 0.00283 0.00064 1.89055 A6 1.89568 -0.00036 -0.00223 0.00026 -0.00196 1.89373 A7 1.98396 0.00112 -0.00568 0.00852 0.00281 1.98677 A8 1.89415 -0.00032 -0.00363 -0.00194 -0.00555 1.88860 A9 1.91009 0.00136 -0.00036 0.01675 0.01637 1.92646 A10 1.89140 -0.00113 0.00220 -0.01167 -0.00942 1.88198 A11 1.90919 -0.00083 0.00107 -0.00108 -0.00009 1.90910 A12 1.87166 -0.00030 0.00698 -0.01218 -0.00518 1.86648 A13 1.97446 -0.00065 0.00309 -0.00601 -0.00327 1.97119 A14 1.89852 -0.00134 -0.00166 0.00721 0.00527 1.90379 A15 1.89643 0.00377 0.00274 0.00961 0.01166 1.90809 A16 1.87834 0.00364 0.00219 0.03028 0.03259 1.91094 A17 1.94180 -0.00573 -0.00591 -0.04724 -0.05303 1.88876 A18 1.87104 0.00040 -0.00063 0.00810 0.00782 1.87885 A19 1.91011 0.01704 0.00865 0.04131 0.04378 1.95389 A20 1.82356 0.00220 0.01536 0.06887 0.07745 1.90100 A21 1.98109 -0.01018 -0.01265 -0.07132 -0.08473 1.89635 A22 1.82792 0.00400 0.00936 0.08650 0.08994 1.91786 A23 1.99629 -0.01099 -0.01678 -0.07287 -0.09000 1.90629 A24 1.91055 0.00003 -0.00065 -0.02744 -0.02339 1.88716 A25 1.91518 0.00255 0.00415 0.01084 0.01459 1.92977 A26 1.89784 0.00697 0.00807 0.03095 0.03896 1.93680 A27 1.97944 -0.01224 -0.00752 -0.05847 -0.06579 1.91365 A28 1.89479 -0.00287 -0.00306 -0.00108 -0.00476 1.89003 A29 1.88315 0.00391 -0.00026 0.01245 0.01203 1.89518 A30 1.89173 0.00185 -0.00151 0.00679 0.00582 1.89755 D1 -3.12164 0.00056 -0.00088 0.01400 0.01317 -3.10848 D2 -1.01588 -0.00037 -0.00419 0.00333 -0.00086 -1.01674 D3 1.02136 -0.00016 0.00191 -0.00307 -0.00118 1.02018 D4 -1.03253 0.00065 0.00009 0.01445 0.01458 -1.01795 D5 1.07323 -0.00029 -0.00321 0.00378 0.00055 1.07379 D6 3.11047 -0.00008 0.00288 -0.00262 0.00023 3.11071 D7 1.06639 0.00073 0.00012 0.01542 0.01558 1.08196 D8 -3.11103 -0.00020 -0.00318 0.00475 0.00155 -3.10948 D9 -1.07379 0.00001 0.00291 -0.00165 0.00123 -1.07256 D10 -3.05315 -0.00374 -0.00311 -0.05348 -0.05666 -3.10981 D11 -0.96694 -0.00049 0.00049 -0.01426 -0.01380 -0.98074 D12 1.06447 0.00131 0.00033 0.00456 0.00503 1.06950 D13 1.12272 -0.00326 0.00356 -0.04827 -0.04481 1.07791 D14 -3.07425 -0.00001 0.00715 -0.00905 -0.00196 -3.07621 D15 -1.04285 0.00180 0.00699 0.00977 0.01687 -1.02597 D16 -0.91248 -0.00181 -0.00670 -0.02661 -0.03340 -0.94587 D17 1.17373 0.00143 -0.00311 0.01261 0.00946 1.18320 D18 -3.07804 0.00324 -0.00326 0.03143 0.02829 -3.04975 D19 -3.12612 -0.00685 -0.01668 -0.05860 -0.07628 3.08078 D20 -1.17665 0.00590 0.00661 0.09054 0.09869 -1.07796 D21 0.90358 0.00186 0.00844 0.06298 0.07041 0.97400 D22 1.05930 -0.00724 -0.01805 -0.08447 -0.10356 0.95573 D23 3.00877 0.00552 0.00524 0.06467 0.07141 3.08017 D24 -1.19418 0.00148 0.00706 0.03711 0.04313 -1.15105 D25 -0.98558 -0.00672 -0.01532 -0.08614 -0.10195 -1.08753 D26 0.96389 0.00603 0.00797 0.06300 0.07302 1.03691 D27 3.04413 0.00199 0.00980 0.03544 0.04475 3.08887 D28 3.05203 0.00552 0.01418 0.07881 0.09399 -3.13717 D29 -1.16106 0.00766 0.01792 0.10218 0.12152 -1.03954 D30 0.94480 0.00694 0.01665 0.09454 0.11212 1.05692 D31 1.10543 -0.00612 -0.01285 -0.05902 -0.07414 1.03128 D32 -3.10766 -0.00398 -0.00911 -0.03565 -0.04661 3.12891 D33 -1.00180 -0.00469 -0.01037 -0.04329 -0.05601 -1.05781 D34 -0.98605 -0.00266 -0.00866 -0.04237 -0.05011 -1.03617 D35 1.08404 -0.00052 -0.00493 -0.01900 -0.02258 1.06146 D36 -3.09328 -0.00123 -0.00619 -0.02664 -0.03198 -3.12526 Item Value Threshold Converged? Maximum Force 0.036728 0.000450 NO RMS Force 0.007256 0.000300 NO Maximum Displacement 0.179617 0.001800 NO RMS Displacement 0.047420 0.001200 NO Predicted change in Energy=-9.849152D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010689 0.009934 0.003851 2 6 0 0.044201 0.008432 1.525055 3 6 0 1.460126 -0.004315 2.090450 4 6 0 1.491476 -0.050585 3.625682 5 6 0 2.920839 -0.148906 4.166315 6 1 0 2.916563 -0.184900 5.260856 7 1 0 3.420144 -1.052054 3.794078 8 1 0 3.494666 0.725274 3.848802 9 1 0 0.997954 0.863906 4.024452 10 9 0 0.756474 -1.166787 4.056452 11 1 0 2.000581 -0.871946 1.686315 12 1 0 1.988706 0.897501 1.764267 13 9 0 -0.592141 1.168598 1.987448 14 1 0 -0.515873 -0.845013 1.926642 15 1 0 -1.049342 0.053225 -0.338664 16 1 0 0.521429 0.878740 -0.400042 17 1 0 0.448022 -0.898028 -0.401846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522195 0.000000 3 C 2.552919 1.524690 0.000000 4 C 3.921456 2.551611 1.536249 0.000000 5 C 5.093642 3.908459 2.542401 1.531349 0.000000 6 H 6.020205 4.716360 3.493608 2.173180 1.095141 7 H 5.221518 4.203580 2.800317 2.179692 1.097060 8 H 5.251940 4.221300 2.786298 2.159747 1.092832 9 H 4.232240 2.808641 2.169741 1.113048 2.177935 10 F 4.289148 2.880355 2.389902 1.404172 2.394290 11 H 2.766515 2.151394 1.099182 2.166787 2.742273 12 H 2.807921 2.151458 1.095018 2.147317 2.780949 13 F 2.369651 1.401686 2.366038 2.917478 4.338699 14 H 2.164087 1.096961 2.153644 2.747236 4.160732 15 H 1.094528 2.161317 3.493041 4.709838 6.008163 16 H 1.095949 2.165914 2.804191 4.243947 5.259737 17 H 1.095172 2.167415 2.834540 4.245932 5.248247 6 7 8 9 10 6 H 0.000000 7 H 1.776791 0.000000 8 H 1.776659 1.779731 0.000000 9 H 2.511922 3.096931 2.506720 0.000000 10 F 2.660954 2.679019 3.334772 2.045251 0.000000 11 H 3.753452 2.547600 3.075671 3.079826 2.693007 12 H 3.776063 3.157517 2.577376 2.468027 3.321716 13 F 4.985796 4.928858 4.512557 2.602042 3.399053 14 H 4.830564 4.361469 4.716453 3.100465 2.501699 15 H 6.865838 6.186882 6.215668 4.887270 4.905757 16 H 6.238090 5.451711 5.188098 4.450106 4.909151 17 H 6.218396 5.144222 5.475871 4.795722 4.477030 11 12 13 14 15 11 H 0.000000 12 H 1.771204 0.000000 13 F 3.313112 2.604626 0.000000 14 H 2.528048 3.055428 2.015972 0.000000 15 H 3.776044 3.790100 2.619902 2.494601 0.000000 16 H 3.099303 2.614859 2.650314 3.075838 1.775546 17 H 2.602218 3.207753 3.325900 2.520667 1.775098 16 17 16 H 0.000000 17 H 1.778284 0.000000 Stoichiometry C5H10F2 Framework group C1[X(C5H10F2)] 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 6 0 2.508790 0.692096 0.414732 2 6 0 1.250408 -0.136140 0.196610 3 6 0 -0.004503 0.698744 -0.033273 4 6 0 -1.269060 -0.156186 -0.206625 5 6 0 -2.527036 0.705119 -0.350431 6 1 0 -3.414167 0.073840 -0.467997 7 1 0 -2.671001 1.340309 0.532376 8 1 0 -2.435503 1.344861 -1.231699 9 1 0 -1.147702 -0.802033 -1.104973 10 9 0 -1.405090 -0.989487 0.915340 11 1 0 -0.139455 1.385435 0.814338 12 1 0 0.124477 1.306029 -0.935290 13 9 0 1.445225 -0.938899 -0.935797 14 1 0 1.087063 -0.813174 1.044116 15 1 0 3.377200 0.037728 0.539859 16 1 0 2.692500 1.347350 -0.444335 17 1 0 2.413784 1.313327 1.311641 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6076000 1.3853502 1.3125415 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7901249818 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 3.03D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/442736/Gau-2612.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.997789 0.066287 -0.003205 -0.003528 Ang= 7.62 deg. ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=32013283. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -396.239927904 A.U. after 11 cycles NFock= 11 Conv=0.22D-08 -V/T= 2.0083 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000184838 0.000554298 0.000800311 2 6 0.001484240 -0.002235002 -0.002854697 3 6 -0.002862187 -0.002899547 0.005307122 4 6 0.005334364 0.008264949 -0.002672796 5 6 -0.006822095 -0.002151304 0.001347285 6 1 0.000053531 0.000113621 -0.000297878 7 1 -0.001024923 0.000841068 -0.000245283 8 1 0.001576403 0.001063809 0.000087442 9 1 0.001872805 -0.010308776 -0.002604181 10 9 0.001599972 0.002812651 -0.000143719 11 1 -0.000396050 0.000443574 0.001037207 12 1 0.000558700 0.001027826 -0.001578069 13 9 -0.001566233 0.002088094 0.001314836 14 1 0.000281005 0.000616585 0.000274810 15 1 -0.000053444 0.000151222 0.000128118 16 1 0.000077278 -0.000121538 0.000142015 17 1 0.000071473 -0.000261531 -0.000042525 ------------------------------------------------------------------- Cartesian Forces: Max 0.010308776 RMS 0.002675632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010233200 RMS 0.001732689 Search for a local minimum. Step number 4 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -1.05D-02 DEPred=-9.85D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 4.23D-01 DXNew= 8.4853D-01 1.2684D+00 Trust test= 1.06D+00 RLast= 4.23D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00256 0.00257 0.00316 0.00316 0.03487 Eigenvalues --- 0.04025 0.04429 0.04787 0.05118 0.05204 Eigenvalues --- 0.05546 0.05572 0.05600 0.05670 0.08309 Eigenvalues --- 0.09188 0.09631 0.12356 0.15861 0.15995 Eigenvalues --- 0.16000 0.16000 0.16000 0.16014 0.16578 Eigenvalues --- 0.16862 0.18813 0.21946 0.23127 0.23187 Eigenvalues --- 0.27355 0.28662 0.28861 0.29159 0.31908 Eigenvalues --- 0.31966 0.32025 0.32104 0.32123 0.32134 Eigenvalues --- 0.32147 0.32151 0.33018 0.46217 0.51470 RFO step: Lambda=-1.74919086D-03 EMin= 2.56341503D-03 Quartic linear search produced a step of 0.05095. Iteration 1 RMS(Cart)= 0.03876160 RMS(Int)= 0.00087305 Iteration 2 RMS(Cart)= 0.00127843 RMS(Int)= 0.00024987 Iteration 3 RMS(Cart)= 0.00000120 RMS(Int)= 0.00024987 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024987 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87653 -0.00102 0.00089 -0.00365 -0.00276 2.87377 R2 2.06836 0.00002 0.00146 0.00038 0.00183 2.07019 R3 2.07104 -0.00011 0.00154 -0.00004 0.00150 2.07255 R4 2.06957 0.00026 0.00135 0.00119 0.00254 2.07211 R5 2.88125 -0.00001 0.00069 0.00014 0.00083 2.88207 R6 2.64880 0.00287 0.00054 0.00693 0.00746 2.65626 R7 2.07296 -0.00052 0.00113 -0.00154 -0.00040 2.07255 R8 2.90309 -0.00449 -0.00260 -0.01754 -0.02014 2.88295 R9 2.07715 -0.00093 0.00101 -0.00295 -0.00194 2.07521 R10 2.06928 0.00159 0.00132 0.00572 0.00704 2.07632 R11 2.89383 -0.00548 -0.00250 -0.02099 -0.02348 2.87035 R12 2.10336 -0.01023 0.00363 -0.07041 -0.06679 2.03657 R13 2.65350 -0.00312 -0.00332 0.00079 -0.00253 2.65097 R14 2.06952 -0.00030 0.00141 -0.00072 0.00069 2.07021 R15 2.07314 -0.00108 0.00103 -0.00344 -0.00241 2.07073 R16 2.06515 0.00165 0.00124 0.00591 0.00715 2.07231 A1 1.92515 -0.00016 -0.00002 -0.00098 -0.00100 1.92415 A2 1.93004 -0.00013 0.00050 -0.00089 -0.00040 1.92965 A3 1.93294 -0.00002 -0.00023 -0.00004 -0.00028 1.93266 A4 1.89027 0.00013 -0.00019 0.00059 0.00040 1.89067 A5 1.89055 0.00013 0.00003 0.00112 0.00115 1.89170 A6 1.89373 0.00007 -0.00010 0.00029 0.00019 1.89391 A7 1.98677 0.00045 0.00014 0.00325 0.00339 1.99016 A8 1.88860 -0.00005 -0.00028 -0.00017 -0.00044 1.88816 A9 1.92646 0.00027 0.00083 0.00466 0.00549 1.93195 A10 1.88198 -0.00016 -0.00048 -0.00151 -0.00200 1.87999 A11 1.90910 -0.00034 -0.00000 -0.00184 -0.00187 1.90723 A12 1.86648 -0.00020 -0.00026 -0.00508 -0.00535 1.86113 A13 1.97119 -0.00040 -0.00017 -0.00202 -0.00220 1.96899 A14 1.90379 0.00082 0.00027 0.00601 0.00626 1.91005 A15 1.90809 -0.00081 0.00059 -0.00783 -0.00726 1.90082 A16 1.91094 -0.00056 0.00166 -0.00485 -0.00318 1.90775 A17 1.88876 0.00105 -0.00270 0.00915 0.00644 1.89521 A18 1.87885 -0.00009 0.00040 -0.00044 -0.00001 1.87884 A19 1.95389 0.00548 0.00223 0.03270 0.03408 1.98797 A20 1.90100 -0.00123 0.00395 0.00795 0.01053 1.91153 A21 1.89635 -0.00136 -0.00432 -0.00991 -0.01396 1.88239 A22 1.91786 -0.00051 0.00458 0.01295 0.01633 1.93418 A23 1.90629 -0.00226 -0.00459 -0.01603 -0.02036 1.88593 A24 1.88716 -0.00031 -0.00119 -0.03007 -0.03090 1.85626 A25 1.92977 0.00006 0.00074 0.00066 0.00137 1.93114 A26 1.93680 -0.00138 0.00198 -0.00997 -0.00799 1.92881 A27 1.91365 0.00154 -0.00335 0.01077 0.00743 1.92108 A28 1.89003 0.00051 -0.00024 0.00164 0.00135 1.89138 A29 1.89518 -0.00061 0.00061 -0.00199 -0.00140 1.89378 A30 1.89755 -0.00013 0.00030 -0.00113 -0.00078 1.89676 D1 -3.10848 0.00011 0.00067 0.01574 0.01642 -3.09206 D2 -1.01674 0.00015 -0.00004 0.01577 0.01573 -1.00101 D3 1.02018 0.00002 -0.00006 0.01215 0.01208 1.03226 D4 -1.01795 0.00008 0.00074 0.01527 0.01602 -1.00193 D5 1.07379 0.00012 0.00003 0.01530 0.01533 1.08912 D6 3.11071 -0.00001 0.00001 0.01168 0.01168 3.12239 D7 1.08196 0.00007 0.00079 0.01501 0.01581 1.09778 D8 -3.10948 0.00011 0.00008 0.01504 0.01512 -3.09436 D9 -1.07256 -0.00002 0.00006 0.01142 0.01148 -1.06109 D10 -3.10981 0.00007 -0.00289 -0.02794 -0.03083 -3.14063 D11 -0.98074 -0.00033 -0.00070 -0.03120 -0.03190 -1.01264 D12 1.06950 -0.00043 0.00026 -0.03276 -0.03250 1.03700 D13 1.07791 -0.00003 -0.00228 -0.02872 -0.03100 1.04691 D14 -3.07621 -0.00043 -0.00010 -0.03197 -0.03207 -3.10828 D15 -1.02597 -0.00053 0.00086 -0.03353 -0.03267 -1.05864 D16 -0.94587 0.00048 -0.00170 -0.02090 -0.02261 -0.96848 D17 1.18320 0.00009 0.00048 -0.02415 -0.02368 1.15952 D18 -3.04975 -0.00002 0.00144 -0.02571 -0.02428 -3.07403 D19 3.08078 -0.00023 -0.00389 0.04522 0.04113 3.12191 D20 -1.07796 0.00186 0.00503 0.08831 0.09356 -0.98441 D21 0.97400 0.00004 0.00359 0.05122 0.05478 1.02877 D22 0.95573 -0.00061 -0.00528 0.04237 0.03689 0.99262 D23 3.08017 0.00149 0.00364 0.08546 0.08931 -3.11370 D24 -1.15105 -0.00033 0.00220 0.04837 0.05053 -1.10052 D25 -1.08753 -0.00078 -0.00519 0.04040 0.03502 -1.05251 D26 1.03691 0.00131 0.00372 0.08349 0.08744 1.12435 D27 3.08887 -0.00051 0.00228 0.04639 0.04866 3.13754 D28 -3.13717 0.00072 0.00479 0.03109 0.03617 -3.10100 D29 -1.03954 0.00050 0.00619 0.02703 0.03354 -1.00600 D30 1.05692 0.00045 0.00571 0.02630 0.03228 1.08921 D31 1.03128 -0.00103 -0.00378 -0.00971 -0.01380 1.01748 D32 3.12891 -0.00125 -0.00237 -0.01377 -0.01643 3.11248 D33 -1.05781 -0.00129 -0.00285 -0.01450 -0.01769 -1.07549 D34 -1.03617 0.00100 -0.00255 0.02885 0.02631 -1.00986 D35 1.06146 0.00078 -0.00115 0.02478 0.02368 1.08514 D36 -3.12526 0.00074 -0.00163 0.02405 0.02242 -3.10284 Item Value Threshold Converged? Maximum Force 0.010233 0.000450 NO RMS Force 0.001733 0.000300 NO Maximum Displacement 0.113080 0.001800 NO RMS Displacement 0.038710 0.001200 NO Predicted change in Energy=-9.643669D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022644 0.023034 0.005935 2 6 0 0.049579 0.006865 1.524865 3 6 0 1.470006 -0.035198 2.078608 4 6 0 1.510168 -0.051942 3.603578 5 6 0 2.913123 -0.121146 4.181549 6 1 0 2.878219 -0.171917 5.275323 7 1 0 3.437610 -1.009126 3.811214 8 1 0 3.483578 0.769693 3.892488 9 1 0 0.979606 0.804067 3.987248 10 9 0 0.803857 -1.182690 4.040013 11 1 0 1.986789 -0.923696 1.692026 12 1 0 2.016927 0.849137 1.723549 13 9 0 -0.562411 1.177413 2.005589 14 1 0 -0.522496 -0.836085 1.931089 15 1 0 -1.064377 0.104070 -0.323216 16 1 0 0.533848 0.877881 -0.397055 17 1 0 0.401756 -0.897283 -0.412691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520732 0.000000 3 C 2.554872 1.525128 0.000000 4 C 3.911288 2.541226 1.525591 0.000000 5 C 5.106395 3.908228 2.551927 1.518922 0.000000 6 H 6.018261 4.700968 3.495818 2.163490 1.095508 7 H 5.245843 4.211697 2.796771 2.162024 1.095784 8 H 5.287379 4.240270 2.827097 2.157058 1.096617 9 H 4.179159 2.750239 2.141906 1.077706 2.152268 10 F 4.290764 2.882697 2.368037 1.402833 2.365568 11 H 2.788731 2.155613 1.098153 2.154334 2.774871 12 H 2.791503 2.149268 1.098743 2.145521 2.790409 13 F 2.371192 1.405635 2.367800 2.891447 4.301209 14 H 2.166600 1.096747 2.152498 2.746602 4.168835 15 H 1.095498 2.160035 3.494461 4.698121 6.013663 16 H 1.096744 2.164939 2.799824 4.221711 5.255723 17 H 1.096516 2.166942 2.844455 4.251306 5.293052 6 7 8 9 10 6 H 0.000000 7 H 1.776922 0.000000 8 H 1.779135 1.781267 0.000000 9 H 2.493273 3.059484 2.506000 0.000000 10 F 2.617371 2.649364 3.318805 1.995213 0.000000 11 H 3.768268 2.569658 3.154358 3.044278 2.641865 12 H 3.794664 3.135256 2.619479 2.490462 3.311475 13 F 4.934550 4.903203 4.482928 2.538538 3.402301 14 H 4.815587 4.387170 4.740700 3.028894 2.515334 15 H 6.853020 6.212939 6.236915 4.821615 4.917704 16 H 6.226880 5.449969 5.206995 4.407524 4.899636 17 H 6.246001 5.202912 5.550765 4.752680 4.479923 11 12 13 14 15 11 H 0.000000 12 H 1.773369 0.000000 13 F 3.318343 2.615396 0.000000 14 H 2.522170 3.054786 2.015271 0.000000 15 H 3.798304 3.773434 2.612924 2.501883 0.000000 16 H 3.117848 2.587916 2.657857 3.077954 1.777233 17 H 2.634930 3.197230 3.328973 2.520177 1.777712 16 17 16 H 0.000000 17 H 1.780140 0.000000 Stoichiometry C5H10F2 Framework group C1[X(C5H10F2)] 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 6 0 2.521660 0.677896 0.393203 2 6 0 1.253232 -0.138340 0.199622 3 6 0 -0.000881 0.703560 -0.011143 4 6 0 -1.256227 -0.142324 -0.200913 5 6 0 -2.524932 0.672082 -0.385987 6 1 0 -3.396431 0.014410 -0.475955 7 1 0 -2.681896 1.338195 0.469816 8 1 0 -2.452409 1.280205 -1.295654 9 1 0 -1.112364 -0.820211 -1.026275 10 9 0 -1.414355 -0.939788 0.942323 11 1 0 -0.140497 1.372762 0.848284 12 1 0 0.136943 1.330690 -0.902742 13 9 0 1.421439 -0.947282 -0.937535 14 1 0 1.095782 -0.816640 1.046954 15 1 0 3.388414 0.014711 0.488281 16 1 0 2.687425 1.341280 -0.464287 17 1 0 2.454174 1.290998 1.299789 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6696871 1.3826015 1.3216626 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.6261382332 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 3.02D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/442736/Gau-2612.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 0.008827 -0.000785 0.001517 Ang= 1.03 deg. ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=32013283. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -396.240433164 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0081 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000130865 0.000239129 0.000082002 2 6 0.000343600 -0.001560934 -0.000725695 3 6 0.000696843 0.001656801 0.000177692 4 6 0.006185993 -0.008608312 -0.004047856 5 6 0.000607162 0.001305240 -0.000451951 6 1 -0.000387599 0.000148571 -0.000780272 7 1 0.000133014 0.000258845 -0.000027132 8 1 0.000650167 -0.000776207 0.000697868 9 1 -0.005763252 0.010252893 0.003836611 10 9 -0.001867862 -0.003460549 0.000950819 11 1 -0.000260572 0.000194993 0.000219639 12 1 -0.000071810 -0.000727771 -0.000767035 13 9 -0.000377901 0.000828404 0.000287915 14 1 0.000132581 0.000347465 -0.000197042 15 1 0.000624396 -0.000048078 0.000248725 16 1 -0.000265396 -0.000543206 0.000252878 17 1 -0.000248497 0.000492716 0.000242835 ------------------------------------------------------------------- Cartesian Forces: Max 0.010252893 RMS 0.002476844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012347022 RMS 0.001486101 Search for a local minimum. Step number 5 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 DE= -5.05D-04 DEPred=-9.64D-04 R= 5.24D-01 TightC=F SS= 1.41D+00 RLast= 2.48D-01 DXNew= 1.4270D+00 7.4272D-01 Trust test= 5.24D-01 RLast= 2.48D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00253 0.00257 0.00315 0.00316 0.03461 Eigenvalues --- 0.03962 0.04193 0.04795 0.05110 0.05198 Eigenvalues --- 0.05550 0.05607 0.05624 0.05648 0.08312 Eigenvalues --- 0.09667 0.09702 0.12378 0.15987 0.15994 Eigenvalues --- 0.16000 0.16000 0.16006 0.16646 0.16844 Eigenvalues --- 0.16894 0.20851 0.22008 0.23142 0.25705 Eigenvalues --- 0.28625 0.28676 0.29149 0.30014 0.31963 Eigenvalues --- 0.31973 0.32027 0.32115 0.32126 0.32143 Eigenvalues --- 0.32151 0.32276 0.33107 0.46003 0.54401 RFO step: Lambda=-3.93409708D-04 EMin= 2.52608591D-03 Quartic linear search produced a step of -0.30661. Iteration 1 RMS(Cart)= 0.02705142 RMS(Int)= 0.00030742 Iteration 2 RMS(Cart)= 0.00040585 RMS(Int)= 0.00005425 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00005425 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87377 -0.00082 0.00085 -0.00359 -0.00274 2.87102 R2 2.07019 -0.00067 -0.00056 -0.00124 -0.00180 2.06839 R3 2.07255 -0.00065 -0.00046 -0.00135 -0.00181 2.07073 R4 2.07211 -0.00060 -0.00078 -0.00073 -0.00151 2.07061 R5 2.88207 -0.00015 -0.00025 -0.00032 -0.00058 2.88150 R6 2.65626 0.00095 -0.00229 0.00469 0.00241 2.65867 R7 2.07255 -0.00041 0.00012 -0.00158 -0.00146 2.07109 R8 2.88295 0.00018 0.00618 -0.00813 -0.00195 2.88099 R9 2.07521 -0.00036 0.00060 -0.00209 -0.00149 2.07371 R10 2.07632 -0.00037 -0.00216 0.00178 -0.00038 2.07594 R11 2.87035 0.00067 0.00720 -0.00850 -0.00130 2.86905 R12 2.03657 0.01235 0.02048 0.02165 0.04212 2.07869 R13 2.65097 0.00403 0.00078 0.00171 0.00249 2.65346 R14 2.07021 -0.00077 -0.00021 -0.00196 -0.00217 2.06804 R15 2.07073 -0.00014 0.00074 -0.00183 -0.00109 2.06964 R16 2.07231 -0.00048 -0.00219 0.00162 -0.00057 2.07173 A1 1.92415 -0.00006 0.00031 -0.00074 -0.00043 1.92372 A2 1.92965 -0.00001 0.00012 -0.00043 -0.00030 1.92934 A3 1.93266 -0.00001 0.00008 -0.00021 -0.00012 1.93254 A4 1.89067 0.00006 -0.00012 0.00064 0.00051 1.89118 A5 1.89170 0.00003 -0.00035 0.00068 0.00032 1.89203 A6 1.89391 0.00000 -0.00006 0.00011 0.00006 1.89397 A7 1.99016 0.00011 -0.00104 0.00210 0.00106 1.99122 A8 1.88816 -0.00008 0.00014 -0.00085 -0.00072 1.88744 A9 1.93195 -0.00005 -0.00168 0.00278 0.00109 1.93304 A10 1.87999 -0.00009 0.00061 -0.00167 -0.00106 1.87893 A11 1.90723 0.00008 0.00057 0.00038 0.00096 1.90819 A12 1.86113 0.00003 0.00164 -0.00326 -0.00162 1.85951 A13 1.96899 -0.00069 0.00068 -0.00299 -0.00232 1.96667 A14 1.91005 0.00026 -0.00192 0.00131 -0.00062 1.90943 A15 1.90082 -0.00015 0.00223 -0.00334 -0.00112 1.89970 A16 1.90775 -0.00006 0.00098 -0.00417 -0.00320 1.90455 A17 1.89521 0.00092 -0.00198 0.01101 0.00904 1.90425 A18 1.87884 -0.00026 0.00000 -0.00171 -0.00170 1.87714 A19 1.98797 -0.00004 -0.01045 0.01403 0.00374 1.99170 A20 1.91153 -0.00027 -0.00323 0.00012 -0.00281 1.90872 A21 1.88239 -0.00015 0.00428 -0.00539 -0.00120 1.88119 A22 1.93418 -0.00002 -0.00501 0.00509 0.00035 1.93454 A23 1.88593 0.00020 0.00624 -0.00634 -0.00018 1.88575 A24 1.85626 0.00031 0.00947 -0.00958 -0.00015 1.85612 A25 1.93114 -0.00094 -0.00042 -0.00436 -0.00478 1.92636 A26 1.92881 0.00007 0.00245 -0.00402 -0.00159 1.92723 A27 1.92108 0.00175 -0.00228 0.01255 0.01028 1.93136 A28 1.89138 0.00025 -0.00042 0.00050 0.00008 1.89146 A29 1.89378 -0.00041 0.00043 -0.00235 -0.00190 1.89188 A30 1.89676 -0.00075 0.00024 -0.00247 -0.00224 1.89453 D1 -3.09206 0.00009 -0.00503 0.01644 0.01141 -3.08065 D2 -1.00101 -0.00001 -0.00482 0.01506 0.01024 -0.99077 D3 1.03226 -0.00005 -0.00371 0.01217 0.00847 1.04073 D4 -1.00193 0.00011 -0.00491 0.01648 0.01157 -0.99036 D5 1.08912 0.00001 -0.00470 0.01510 0.01040 1.09952 D6 3.12239 -0.00003 -0.00358 0.01222 0.00863 3.13103 D7 1.09778 0.00010 -0.00485 0.01621 0.01136 1.10914 D8 -3.09436 0.00000 -0.00464 0.01483 0.01019 -3.08417 D9 -1.06109 -0.00004 -0.00352 0.01194 0.00843 -1.05266 D10 -3.14063 0.00025 0.00945 -0.02232 -0.01288 3.12968 D11 -1.01264 -0.00010 0.00978 -0.02875 -0.01897 -1.03161 D12 1.03700 -0.00036 0.00996 -0.03199 -0.02202 1.01498 D13 1.04691 0.00034 0.00950 -0.02139 -0.01189 1.03502 D14 -3.10828 -0.00001 0.00983 -0.02782 -0.01799 -3.12627 D15 -1.05864 -0.00026 0.01002 -0.03106 -0.02104 -1.07968 D16 -0.96848 0.00032 0.00693 -0.01684 -0.00991 -0.97839 D17 1.15952 -0.00003 0.00726 -0.02327 -0.01600 1.14351 D18 -3.07403 -0.00029 0.00744 -0.02650 -0.01905 -3.09308 D19 3.12191 0.00016 -0.01261 0.05768 0.04512 -3.11616 D20 -0.98441 -0.00011 -0.02868 0.07486 0.04613 -0.93828 D21 1.02877 0.00004 -0.01679 0.06064 0.04384 1.07262 D22 0.99262 0.00033 -0.01131 0.06101 0.04974 1.04237 D23 -3.11370 0.00007 -0.02738 0.07819 0.05076 -3.06294 D24 -1.10052 0.00021 -0.01549 0.06397 0.04847 -1.05205 D25 -1.05251 0.00016 -0.01074 0.05915 0.04846 -1.00405 D26 1.12435 -0.00011 -0.02681 0.07632 0.04948 1.17383 D27 3.13754 0.00004 -0.01492 0.06211 0.04718 -3.09847 D28 -3.10100 0.00000 -0.01109 0.02293 0.01176 -3.08924 D29 -1.00600 -0.00024 -0.01028 0.01810 0.00774 -0.99826 D30 1.08921 -0.00001 -0.00990 0.02054 0.01058 1.09978 D31 1.01748 0.00040 0.00423 0.00810 0.01238 1.02987 D32 3.11248 0.00015 0.00504 0.00327 0.00837 3.12085 D33 -1.07549 0.00039 0.00542 0.00571 0.01120 -1.06429 D34 -1.00986 -0.00007 -0.00807 0.02053 0.01247 -0.99739 D35 1.08514 -0.00032 -0.00726 0.01570 0.00846 1.09360 D36 -3.10284 -0.00009 -0.00687 0.01814 0.01129 -3.09155 Item Value Threshold Converged? Maximum Force 0.012347 0.000450 NO RMS Force 0.001486 0.000300 NO Maximum Displacement 0.081979 0.001800 NO RMS Displacement 0.027059 0.001200 NO Predicted change in Energy=-3.141948D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024534 0.033538 0.007067 2 6 0 0.051629 0.006748 1.524200 3 6 0 1.471924 -0.060622 2.074937 4 6 0 1.511712 -0.069237 3.598950 5 6 0 2.912868 -0.100597 4.182747 6 1 0 2.869400 -0.159007 5.274683 7 1 0 3.461916 -0.972696 3.811980 8 1 0 3.467334 0.803906 3.906446 9 1 0 0.946776 0.792766 3.983385 10 9 0 0.831283 -1.215876 4.039255 11 1 0 1.966869 -0.964289 1.697290 12 1 0 2.037269 0.805755 1.705385 13 9 0 -0.540249 1.185613 2.013431 14 1 0 -0.533926 -0.827151 1.927805 15 1 0 -1.063922 0.144234 -0.317655 16 1 0 0.553186 0.874735 -0.392150 17 1 0 0.373602 -0.894744 -0.417642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519280 0.000000 3 C 2.554279 1.524824 0.000000 4 C 3.907971 2.538150 1.524556 0.000000 5 C 5.107115 3.907184 2.553582 1.518236 0.000000 6 H 6.013294 4.693978 3.492992 2.158578 1.094360 7 H 5.257871 4.221766 2.794507 2.159842 1.095207 8 H 5.290725 4.240000 2.843149 2.163652 1.096313 9 H 4.163049 2.732528 2.155511 1.099997 2.168723 10 F 4.307204 2.903132 2.367188 1.404149 2.365889 11 H 2.796104 2.154302 1.097362 2.150487 2.796136 12 H 2.780582 2.148024 1.098541 2.151141 2.779474 13 F 2.370387 1.406908 2.367641 2.880810 4.276013 14 H 2.165526 1.095974 2.152358 2.748052 4.182467 15 H 1.094543 2.157727 3.492417 4.692468 6.010692 16 H 1.095786 2.162719 2.793830 4.211737 5.239184 17 H 1.095717 2.164971 2.848687 4.255557 5.314331 6 7 8 9 10 6 H 0.000000 7 H 1.775574 0.000000 8 H 1.776738 1.779120 0.000000 9 H 2.503958 3.077689 2.521756 0.000000 10 F 2.607139 2.651607 3.323540 2.012735 0.000000 11 H 3.776345 2.589816 3.202855 3.058442 2.614890 12 H 3.789868 3.103265 2.624835 2.525595 3.314867 13 F 4.906066 4.889827 4.448587 2.499259 3.428151 14 H 4.819817 4.420186 4.752414 3.006995 2.544233 15 H 6.843772 6.227730 6.229805 4.791915 4.942102 16 H 6.208580 5.435846 5.193765 4.393966 4.907682 17 H 6.258824 5.237696 5.581606 4.748185 4.491829 11 12 13 14 15 11 H 0.000000 12 H 1.771463 0.000000 13 F 3.317780 2.623506 0.000000 14 H 2.515138 3.053997 2.014595 0.000000 15 H 3.804539 3.761341 2.606274 2.503313 0.000000 16 H 3.121901 2.570391 2.660651 3.075779 1.776012 17 H 2.648825 3.188530 3.327630 2.515809 1.776498 16 17 16 H 0.000000 17 H 1.778751 0.000000 Stoichiometry C5H10F2 Framework group C1[X(C5H10F2)] 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 6 0 2.528460 0.663007 0.393650 2 6 0 1.257012 -0.145369 0.198306 3 6 0 0.002282 0.702079 0.017832 4 6 0 -1.250943 -0.140339 -0.191999 5 6 0 -2.514986 0.671828 -0.410215 6 1 0 -3.382030 0.010250 -0.500621 7 1 0 -2.684261 1.349422 0.433403 8 1 0 -2.437976 1.268466 -1.326728 9 1 0 -1.085615 -0.838609 -1.025712 10 9 0 -1.433822 -0.930010 0.954566 11 1 0 -0.136823 1.339893 0.899901 12 1 0 0.141411 1.361837 -0.849437 13 9 0 1.411010 -0.931423 -0.958324 14 1 0 1.107724 -0.841793 1.031293 15 1 0 3.394766 -0.003212 0.454405 16 1 0 2.679948 1.350370 -0.446190 17 1 0 2.477208 1.249038 1.318062 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6598509 1.3765722 1.3249547 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.4732052365 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 3.04D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/442736/Gau-2612.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999993 -0.003271 0.000442 0.001541 Ang= -0.42 deg. ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=32013283. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -396.240678916 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0081 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000081261 0.000069242 0.000123809 2 6 0.000036321 -0.000732321 -0.000040303 3 6 0.000220432 0.001480283 -0.000140218 4 6 -0.001224005 0.002949097 0.001181404 5 6 0.000553941 0.000833082 -0.000297257 6 1 -0.000174887 -0.000022853 0.000005328 7 1 0.000396515 -0.000218739 -0.000052608 8 1 -0.000037693 -0.000423638 0.000203037 9 1 0.001789459 -0.001435067 -0.001185657 10 9 -0.001220150 -0.002220955 0.000384180 11 1 0.000135260 -0.000215093 0.000002874 12 1 -0.000075600 -0.000395438 -0.000016875 13 9 -0.000226433 0.000516274 -0.000177106 14 1 -0.000123142 -0.000150113 0.000021107 15 1 0.000054934 -0.000053952 0.000014874 16 1 -0.000019780 -0.000039501 -0.000039095 17 1 -0.000003909 0.000059689 0.000012506 ------------------------------------------------------------------- Cartesian Forces: Max 0.002949097 RMS 0.000764800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002525331 RMS 0.000436579 Search for a local minimum. Step number 6 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 6 DE= -2.46D-04 DEPred=-3.14D-04 R= 7.82D-01 TightC=F SS= 1.41D+00 RLast= 1.65D-01 DXNew= 1.4270D+00 4.9457D-01 Trust test= 7.82D-01 RLast= 1.65D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00250 0.00298 0.00311 0.00319 0.03296 Eigenvalues --- 0.03966 0.04358 0.04803 0.05121 0.05267 Eigenvalues --- 0.05553 0.05572 0.05611 0.05668 0.08287 Eigenvalues --- 0.09686 0.09731 0.12246 0.15655 0.15997 Eigenvalues --- 0.16000 0.16000 0.16002 0.16451 0.16887 Eigenvalues --- 0.17043 0.21045 0.22060 0.23139 0.26915 Eigenvalues --- 0.28668 0.28921 0.29111 0.31906 0.31966 Eigenvalues --- 0.32027 0.32109 0.32124 0.32134 0.32147 Eigenvalues --- 0.32159 0.32832 0.34715 0.45588 0.52620 RFO step: Lambda=-5.76358596D-05 EMin= 2.50453589D-03 Quartic linear search produced a step of -0.17459. Iteration 1 RMS(Cart)= 0.01763159 RMS(Int)= 0.00009584 Iteration 2 RMS(Cart)= 0.00022176 RMS(Int)= 0.00000184 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000184 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87102 -0.00011 0.00048 -0.00094 -0.00046 2.87056 R2 2.06839 -0.00006 0.00031 -0.00062 -0.00030 2.06809 R3 2.07073 -0.00003 0.00032 -0.00052 -0.00020 2.07054 R4 2.07061 -0.00006 0.00026 -0.00054 -0.00028 2.07033 R5 2.88150 0.00035 0.00010 0.00075 0.00085 2.88235 R6 2.65867 0.00047 -0.00042 0.00135 0.00093 2.65960 R7 2.07109 0.00019 0.00025 0.00007 0.00032 2.07141 R8 2.88099 0.00024 0.00034 0.00035 0.00069 2.88168 R9 2.07371 0.00024 0.00026 0.00019 0.00045 2.07416 R10 2.07594 -0.00035 0.00007 -0.00098 -0.00092 2.07503 R11 2.86905 0.00062 0.00023 0.00155 0.00177 2.87082 R12 2.07869 -0.00246 -0.00735 0.00098 -0.00637 2.07232 R13 2.65346 0.00253 -0.00043 0.00469 0.00426 2.65772 R14 2.06804 0.00001 0.00038 -0.00052 -0.00014 2.06790 R15 2.06964 0.00039 0.00019 0.00065 0.00084 2.07048 R16 2.07173 -0.00042 0.00010 -0.00121 -0.00111 2.07062 A1 1.92372 -0.00001 0.00008 -0.00015 -0.00008 1.92364 A2 1.92934 0.00008 0.00005 0.00041 0.00046 1.92980 A3 1.93254 -0.00001 0.00002 -0.00020 -0.00018 1.93236 A4 1.89118 -0.00001 -0.00009 0.00024 0.00015 1.89133 A5 1.89203 -0.00001 -0.00006 -0.00011 -0.00017 1.89186 A6 1.89397 -0.00004 -0.00001 -0.00018 -0.00020 1.89378 A7 1.99122 -0.00001 -0.00019 0.00000 -0.00018 1.99104 A8 1.88744 -0.00025 0.00013 -0.00154 -0.00142 1.88602 A9 1.93304 -0.00004 -0.00019 -0.00035 -0.00054 1.93250 A10 1.87893 0.00022 0.00018 0.00059 0.00077 1.87970 A11 1.90819 0.00001 -0.00017 0.00060 0.00043 1.90862 A12 1.85951 0.00008 0.00028 0.00076 0.00104 1.86056 A13 1.96667 0.00011 0.00041 -0.00009 0.00031 1.96697 A14 1.90943 -0.00009 0.00011 -0.00257 -0.00246 1.90697 A15 1.89970 0.00007 0.00020 0.00262 0.00281 1.90251 A16 1.90455 -0.00024 0.00056 -0.00396 -0.00340 1.90115 A17 1.90425 0.00017 -0.00158 0.00512 0.00353 1.90778 A18 1.87714 -0.00003 0.00030 -0.00113 -0.00083 1.87631 A19 1.99170 0.00001 -0.00065 0.00011 -0.00054 1.99116 A20 1.90872 -0.00007 0.00049 -0.00150 -0.00101 1.90771 A21 1.88119 -0.00032 0.00021 -0.00236 -0.00215 1.87904 A22 1.93454 -0.00015 -0.00006 -0.00049 -0.00056 1.93398 A23 1.88575 0.00025 0.00003 0.00076 0.00079 1.88653 A24 1.85612 0.00031 0.00003 0.00376 0.00379 1.85990 A25 1.92636 -0.00037 0.00083 -0.00315 -0.00232 1.92404 A26 1.92723 0.00033 0.00028 0.00162 0.00190 1.92913 A27 1.93136 0.00031 -0.00179 0.00365 0.00185 1.93321 A28 1.89146 -0.00001 -0.00001 -0.00019 -0.00020 1.89126 A29 1.89188 -0.00000 0.00033 -0.00074 -0.00041 1.89147 A30 1.89453 -0.00026 0.00039 -0.00128 -0.00089 1.89364 D1 -3.08065 -0.00007 -0.00199 -0.00102 -0.00302 -3.08367 D2 -0.99077 0.00003 -0.00179 -0.00136 -0.00315 -0.99392 D3 1.04073 -0.00005 -0.00148 -0.00154 -0.00302 1.03771 D4 -0.99036 -0.00004 -0.00202 -0.00056 -0.00258 -0.99294 D5 1.09952 0.00005 -0.00182 -0.00090 -0.00272 1.09680 D6 3.13103 -0.00002 -0.00151 -0.00108 -0.00259 3.12844 D7 1.10914 -0.00004 -0.00198 -0.00065 -0.00264 1.10650 D8 -3.08417 0.00005 -0.00178 -0.00099 -0.00277 -3.08694 D9 -1.05266 -0.00002 -0.00147 -0.00117 -0.00264 -1.05531 D10 3.12968 0.00025 0.00225 0.02376 0.02601 -3.12750 D11 -1.03161 -0.00005 0.00331 0.01684 0.02016 -1.01145 D12 1.01498 -0.00009 0.00384 0.01553 0.01937 1.03435 D13 1.03502 0.00042 0.00208 0.02529 0.02737 1.06239 D14 -3.12627 0.00013 0.00314 0.01838 0.02152 -3.10475 D15 -1.07968 0.00008 0.00367 0.01706 0.02073 -1.05895 D16 -0.97839 0.00020 0.00173 0.02377 0.02550 -0.95289 D17 1.14351 -0.00009 0.00279 0.01685 0.01965 1.16316 D18 -3.09308 -0.00014 0.00333 0.01554 0.01886 -3.07422 D19 -3.11616 -0.00012 -0.00788 -0.01592 -0.02380 -3.13996 D20 -0.93828 -0.00037 -0.00805 -0.01768 -0.02573 -0.96401 D21 1.07262 -0.00022 -0.00765 -0.01529 -0.02295 1.04967 D22 1.04237 0.00009 -0.00869 -0.00980 -0.01849 1.02387 D23 -3.06294 -0.00016 -0.00886 -0.01156 -0.02042 -3.08336 D24 -1.05205 -0.00001 -0.00846 -0.00917 -0.01764 -1.06969 D25 -1.00405 0.00016 -0.00846 -0.00911 -0.01756 -1.02162 D26 1.17383 -0.00009 -0.00864 -0.01086 -0.01950 1.15433 D27 -3.09847 0.00007 -0.00824 -0.00847 -0.01671 -3.11518 D28 -3.08924 0.00002 -0.00205 0.00558 0.00353 -3.08571 D29 -0.99826 -0.00002 -0.00135 0.00436 0.00300 -0.99525 D30 1.09978 0.00006 -0.00185 0.00619 0.00435 1.10413 D31 1.02987 0.00022 -0.00216 0.00789 0.00573 1.03560 D32 3.12085 0.00018 -0.00146 0.00667 0.00521 3.12606 D33 -1.06429 0.00027 -0.00196 0.00850 0.00655 -1.05775 D34 -0.99739 -0.00021 -0.00218 0.00320 0.00102 -0.99637 D35 1.09360 -0.00025 -0.00148 0.00197 0.00049 1.09409 D36 -3.09155 -0.00016 -0.00197 0.00381 0.00184 -3.08972 Item Value Threshold Converged? Maximum Force 0.002525 0.000450 NO RMS Force 0.000437 0.000300 NO Maximum Displacement 0.058273 0.001800 NO RMS Displacement 0.017632 0.001200 NO Predicted change in Energy=-3.803360D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025502 0.020815 0.007744 2 6 0 0.051121 0.014193 1.524830 3 6 0 1.472419 -0.037704 2.075896 4 6 0 1.512047 -0.062871 3.600093 5 6 0 2.914029 -0.112412 4.183087 6 1 0 2.868026 -0.185656 5.273948 7 1 0 3.458375 -0.983282 3.801350 8 1 0 3.475892 0.791036 3.920978 9 1 0 0.957613 0.798552 3.991421 10 9 0 0.821148 -1.211458 4.025971 11 1 0 1.977204 -0.933452 1.691774 12 1 0 2.028939 0.836394 1.712623 13 9 0 -0.547994 1.196879 1.997151 14 1 0 -0.529693 -0.818102 1.938921 15 1 0 -1.065757 0.118092 -0.317962 16 1 0 0.544847 0.861428 -0.402849 17 1 0 0.380423 -0.909374 -0.404863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519035 0.000000 3 C 2.554300 1.525272 0.000000 4 C 3.908457 2.539086 1.524920 0.000000 5 C 5.108042 3.908785 2.554227 1.519174 0.000000 6 H 6.012325 4.693696 3.492441 2.157671 1.094284 7 H 5.247577 4.217449 2.795591 2.162373 1.095652 8 H 5.307203 4.251360 2.846935 2.165366 1.095723 9 H 4.176251 2.742447 2.152577 1.096624 2.166600 10 F 4.287361 2.889787 2.367413 1.406402 2.369122 11 H 2.785214 2.153067 1.097598 2.148480 2.785388 12 H 2.791507 2.150127 1.098057 2.153694 2.790485 13 F 2.369359 1.407399 2.369065 2.898303 4.298623 14 H 2.165049 1.096144 2.153193 2.738352 4.170552 15 H 1.094384 2.157335 3.492445 4.693504 6.012593 16 H 1.095680 2.162757 2.795176 4.220586 5.252828 17 H 1.095570 2.164517 2.847180 4.246977 5.301283 6 7 8 9 10 6 H 0.000000 7 H 1.775744 0.000000 8 H 1.775939 1.778433 0.000000 9 H 2.502643 3.076503 2.519275 0.000000 10 F 2.607571 2.656593 3.326962 2.014934 0.000000 11 H 3.766262 2.578112 3.192064 3.054141 2.619585 12 H 3.798906 3.117256 2.640561 2.518351 3.317233 13 F 4.931328 4.905021 4.478557 2.530342 3.433767 14 H 4.802800 4.404613 4.750009 3.006395 2.516998 15 H 6.843711 6.216875 6.248843 4.809141 4.919133 16 H 6.222505 5.437544 5.224123 4.414061 4.897719 17 H 6.241861 5.212627 5.584463 4.751576 4.462935 11 12 13 14 15 11 H 0.000000 12 H 1.770725 0.000000 13 F 3.317860 2.617535 0.000000 14 H 2.521690 3.055351 2.015906 0.000000 15 H 3.795313 3.770461 2.606072 2.501469 0.000000 16 H 3.108165 2.584256 2.658350 3.075605 1.775894 17 H 2.635560 3.201415 3.326851 2.515943 1.776141 16 17 16 H 0.000000 17 H 1.778421 0.000000 Stoichiometry C5H10F2 Framework group C1[X(C5H10F2)] 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 6 0 2.519513 0.670256 0.405024 2 6 0 1.253390 -0.142313 0.194955 3 6 0 -0.001057 0.701378 -0.007540 4 6 0 -1.255461 -0.145051 -0.195715 5 6 0 -2.524298 0.664393 -0.402458 6 1 0 -3.390302 -0.000772 -0.473528 7 1 0 -2.683744 1.350074 0.437108 8 1 0 -2.463903 1.252528 -1.324987 9 1 0 -1.099788 -0.844272 -1.026040 10 9 0 -1.420054 -0.927103 0.961553 11 1 0 -0.140855 1.356736 0.861761 12 1 0 0.138425 1.344226 -0.886756 13 9 0 1.428060 -0.932496 -0.956511 14 1 0 1.094360 -0.835324 1.029208 15 1 0 3.386034 0.006539 0.484376 16 1 0 2.683152 1.352504 -0.436567 17 1 0 2.452048 1.262170 1.324459 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6537568 1.3748488 1.3243843 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.3489122672 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 3.05D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/442736/Gau-2612.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999995 0.002691 0.000125 -0.001749 Ang= 0.37 deg. ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=32013283. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -396.240715298 A.U. after 10 cycles NFock= 10 Conv=0.14D-08 -V/T= 2.0081 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000048019 -0.000000264 0.000011396 2 6 0.000117779 -0.000114807 -0.000140107 3 6 -0.000070516 0.000084428 -0.000070738 4 6 0.000022545 0.000943163 -0.000081410 5 6 -0.000016672 0.000143573 -0.000068191 6 1 -0.000029331 -0.000027826 0.000108600 7 1 0.000058163 -0.000040129 -0.000010813 8 1 -0.000054103 -0.000034706 -0.000010203 9 1 0.000271830 -0.000166785 -0.000050899 10 9 -0.000328658 -0.000734008 0.000312108 11 1 0.000083751 -0.000142165 -0.000101701 12 1 -0.000124813 -0.000109945 0.000001474 13 9 -0.000034721 0.000146515 0.000200244 14 1 0.000072752 0.000051631 0.000014880 15 1 -0.000037261 0.000007296 -0.000012045 16 1 0.000016007 0.000026333 -0.000046597 17 1 0.000005230 -0.000032302 -0.000056000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000943163 RMS 0.000198268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000855323 RMS 0.000120435 Search for a local minimum. Step number 7 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -3.64D-05 DEPred=-3.80D-05 R= 9.57D-01 TightC=F SS= 1.41D+00 RLast= 9.30D-02 DXNew= 1.4270D+00 2.7900D-01 Trust test= 9.57D-01 RLast= 9.30D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00252 0.00309 0.00314 0.00353 0.03576 Eigenvalues --- 0.03984 0.04441 0.04800 0.05134 0.05236 Eigenvalues --- 0.05544 0.05557 0.05611 0.05680 0.08278 Eigenvalues --- 0.09685 0.09992 0.12135 0.15408 0.15994 Eigenvalues --- 0.15998 0.16000 0.16020 0.16442 0.16858 Eigenvalues --- 0.17258 0.21191 0.22136 0.23128 0.26663 Eigenvalues --- 0.28696 0.29065 0.29327 0.31322 0.31985 Eigenvalues --- 0.32025 0.32113 0.32127 0.32143 0.32149 Eigenvalues --- 0.32273 0.33081 0.33288 0.44083 0.49197 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 RFO step: Lambda=-6.95446220D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.74404 0.25596 Iteration 1 RMS(Cart)= 0.00488504 RMS(Int)= 0.00000706 Iteration 2 RMS(Cart)= 0.00001806 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87056 0.00010 0.00012 0.00010 0.00021 2.87077 R2 2.06809 0.00004 0.00008 -0.00004 0.00003 2.06812 R3 2.07054 0.00005 0.00005 0.00002 0.00007 2.07061 R4 2.07033 0.00005 0.00007 -0.00000 0.00007 2.07040 R5 2.88235 -0.00016 -0.00022 -0.00022 -0.00044 2.88191 R6 2.65960 0.00021 -0.00024 0.00083 0.00059 2.66019 R7 2.07141 -0.00007 -0.00008 -0.00012 -0.00020 2.07121 R8 2.88168 0.00020 -0.00018 0.00087 0.00069 2.88238 R9 2.07416 0.00019 -0.00011 0.00069 0.00057 2.07473 R10 2.07503 -0.00015 0.00023 -0.00082 -0.00059 2.07444 R11 2.87082 -0.00003 -0.00045 0.00058 0.00013 2.87095 R12 2.07232 -0.00029 0.00163 -0.00306 -0.00142 2.07089 R13 2.65772 0.00086 -0.00109 0.00328 0.00219 2.65990 R14 2.06790 0.00011 0.00004 0.00022 0.00026 2.06815 R15 2.07048 0.00006 -0.00021 0.00048 0.00027 2.07075 R16 2.07062 -0.00005 0.00029 -0.00062 -0.00034 2.07028 A1 1.92364 -0.00002 0.00002 -0.00021 -0.00019 1.92345 A2 1.92980 0.00004 -0.00012 0.00042 0.00030 1.93011 A3 1.93236 0.00005 0.00005 0.00025 0.00029 1.93266 A4 1.89133 -0.00002 -0.00004 -0.00008 -0.00012 1.89121 A5 1.89186 -0.00002 0.00004 -0.00021 -0.00017 1.89169 A6 1.89378 -0.00004 0.00005 -0.00019 -0.00014 1.89363 A7 1.99104 0.00007 0.00005 0.00033 0.00038 1.99141 A8 1.88602 0.00009 0.00036 0.00001 0.00037 1.88640 A9 1.93250 0.00002 0.00014 0.00036 0.00050 1.93300 A10 1.87970 -0.00013 -0.00020 -0.00057 -0.00076 1.87894 A11 1.90862 -0.00005 -0.00011 -0.00023 -0.00034 1.90828 A12 1.86056 -0.00000 -0.00027 0.00006 -0.00021 1.86035 A13 1.96697 -0.00002 -0.00008 -0.00005 -0.00013 1.96684 A14 1.90697 0.00003 0.00063 -0.00018 0.00045 1.90742 A15 1.90251 -0.00007 -0.00072 -0.00026 -0.00098 1.90153 A16 1.90115 0.00006 0.00087 -0.00006 0.00081 1.90197 A17 1.90778 0.00001 -0.00090 0.00089 -0.00001 1.90777 A18 1.87631 -0.00001 0.00021 -0.00035 -0.00014 1.87617 A19 1.99116 0.00001 0.00014 -0.00019 -0.00005 1.99111 A20 1.90771 0.00005 0.00026 0.00014 0.00040 1.90811 A21 1.87904 0.00006 0.00055 -0.00045 0.00010 1.87914 A22 1.93398 -0.00011 0.00014 -0.00130 -0.00116 1.93282 A23 1.88653 -0.00006 -0.00020 -0.00015 -0.00035 1.88618 A24 1.85990 0.00005 -0.00097 0.00215 0.00118 1.86108 A25 1.92404 -0.00003 0.00059 -0.00118 -0.00058 1.92346 A26 1.92913 0.00006 -0.00049 0.00116 0.00068 1.92980 A27 1.93321 -0.00005 -0.00047 0.00041 -0.00006 1.93315 A28 1.89126 -0.00001 0.00005 -0.00007 -0.00001 1.89125 A29 1.89147 0.00004 0.00010 0.00001 0.00012 1.89159 A30 1.89364 -0.00000 0.00023 -0.00037 -0.00014 1.89350 D1 -3.08367 0.00002 0.00077 -0.00019 0.00059 -3.08308 D2 -0.99392 -0.00003 0.00081 -0.00068 0.00012 -0.99380 D3 1.03771 0.00002 0.00077 -0.00041 0.00036 1.03807 D4 -0.99294 0.00002 0.00066 -0.00015 0.00051 -0.99243 D5 1.09680 -0.00004 0.00070 -0.00065 0.00004 1.09685 D6 3.12844 0.00001 0.00066 -0.00038 0.00028 3.12872 D7 1.10650 0.00003 0.00068 0.00005 0.00073 1.10723 D8 -3.08694 -0.00003 0.00071 -0.00045 0.00026 -3.08668 D9 -1.05531 0.00003 0.00068 -0.00018 0.00050 -1.05481 D10 -3.12750 -0.00006 -0.00666 -0.00057 -0.00722 -3.13472 D11 -1.01145 0.00002 -0.00516 -0.00080 -0.00596 -1.01741 D12 1.03435 -0.00001 -0.00496 -0.00148 -0.00643 1.02792 D13 1.06239 -0.00012 -0.00701 -0.00039 -0.00740 1.05499 D14 -3.10475 -0.00004 -0.00551 -0.00063 -0.00614 -3.11089 D15 -1.05895 -0.00008 -0.00531 -0.00130 -0.00661 -1.06555 D16 -0.95289 -0.00002 -0.00653 -0.00003 -0.00656 -0.95945 D17 1.16316 0.00006 -0.00503 -0.00027 -0.00530 1.15786 D18 -3.07422 0.00003 -0.00483 -0.00094 -0.00577 -3.07999 D19 -3.13996 0.00010 0.00609 0.00045 0.00654 -3.13342 D20 -0.96401 0.00000 0.00659 -0.00130 0.00529 -0.95872 D21 1.04967 0.00012 0.00587 0.00107 0.00694 1.05661 D22 1.02387 0.00004 0.00473 0.00075 0.00548 1.02936 D23 -3.08336 -0.00006 0.00523 -0.00100 0.00423 -3.07913 D24 -1.06969 0.00006 0.00451 0.00137 0.00589 -1.06380 D25 -1.02162 0.00000 0.00450 0.00070 0.00520 -1.01642 D26 1.15433 -0.00009 0.00499 -0.00105 0.00394 1.15827 D27 -3.11518 0.00002 0.00428 0.00132 0.00560 -3.10958 D28 -3.08571 -0.00002 -0.00090 0.00262 0.00172 -3.08400 D29 -0.99525 -0.00001 -0.00077 0.00253 0.00176 -0.99350 D30 1.10413 -0.00001 -0.00111 0.00310 0.00199 1.10612 D31 1.03560 -0.00001 -0.00147 0.00361 0.00214 1.03774 D32 3.12606 -0.00001 -0.00133 0.00351 0.00218 3.12824 D33 -1.05775 -0.00000 -0.00168 0.00409 0.00241 -1.05533 D34 -0.99637 0.00003 -0.00026 0.00183 0.00157 -0.99480 D35 1.09409 0.00003 -0.00013 0.00173 0.00161 1.09570 D36 -3.08972 0.00003 -0.00047 0.00231 0.00184 -3.08788 Item Value Threshold Converged? Maximum Force 0.000855 0.000450 NO RMS Force 0.000120 0.000300 YES Maximum Displacement 0.017688 0.001800 NO RMS Displacement 0.004885 0.001200 NO Predicted change in Energy=-3.478577D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025593 0.024195 0.007246 2 6 0 0.051342 0.012285 1.524398 3 6 0 1.472240 -0.043935 2.075432 4 6 0 1.511716 -0.064169 3.600074 5 6 0 2.913814 -0.108786 4.183361 6 1 0 2.867224 -0.180425 5.274440 7 1 0 3.461369 -0.978605 3.803407 8 1 0 3.472901 0.795838 3.920126 9 1 0 0.956902 0.797268 3.988710 10 9 0 0.823195 -1.214096 4.029989 11 1 0 1.974067 -0.942598 1.693379 12 1 0 2.031249 0.827034 1.709414 13 9 0 -0.545105 1.194800 2.001438 14 1 0 -0.530819 -0.820035 1.936255 15 1 0 -1.065765 0.124987 -0.317711 16 1 0 0.546490 0.864843 -0.400958 17 1 0 0.377909 -0.905523 -0.408886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519148 0.000000 3 C 2.554514 1.525042 0.000000 4 C 3.908906 2.539089 1.525287 0.000000 5 C 5.108595 3.908772 2.554547 1.519241 0.000000 6 H 6.012786 4.693522 3.492601 2.157410 1.094420 7 H 5.251224 4.219482 2.795736 2.163026 1.095794 8 H 5.305236 4.249769 2.847940 2.165246 1.095544 9 H 4.173128 2.740269 2.152634 1.095870 2.165255 10 F 4.293748 2.894435 2.368719 1.407559 2.369793 11 H 2.788615 2.153423 1.097902 2.149626 2.788974 12 H 2.787924 2.148972 1.097746 2.153776 2.788386 13 F 2.370023 1.407713 2.368464 2.893294 4.292348 14 H 2.165423 1.096036 2.152661 2.740726 4.173831 15 H 1.094402 2.157312 3.492440 4.693424 6.012600 16 H 1.095718 2.163105 2.795604 4.219358 5.250540 17 H 1.095607 2.164856 2.848110 4.250312 5.306067 6 7 8 9 10 6 H 0.000000 7 H 1.775961 0.000000 8 H 1.775979 1.778315 0.000000 9 H 2.501662 3.075779 2.516934 0.000000 10 F 2.606758 2.658337 3.327589 2.016226 0.000000 11 H 3.768638 2.581779 3.197978 3.054554 2.618771 12 H 3.797794 3.112938 2.639429 2.519980 3.318234 13 F 4.924202 4.901287 4.470448 2.522560 3.433663 14 H 4.806170 4.410098 4.751481 3.006918 2.524353 15 H 6.843525 6.220649 6.245702 4.805040 4.925831 16 H 6.220011 5.437969 5.219235 4.409331 4.902229 17 H 6.246811 5.220774 5.586945 4.751167 4.471812 11 12 13 14 15 11 H 0.000000 12 H 1.770628 0.000000 13 F 3.318071 2.618803 0.000000 14 H 2.519617 3.054257 2.015940 0.000000 15 H 3.798000 3.767440 2.606538 2.501919 0.000000 16 H 3.113048 2.580622 2.659316 3.076033 1.775861 17 H 2.639813 3.197261 3.327607 2.516502 1.776079 16 17 16 H 0.000000 17 H 1.778392 0.000000 Stoichiometry C5H10F2 Framework group C1[X(C5H10F2)] 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 6 0 2.522493 0.667008 0.403437 2 6 0 1.254521 -0.143469 0.195627 3 6 0 0.000179 0.701722 0.000619 4 6 0 -1.254267 -0.143511 -0.195462 5 6 0 -2.521882 0.667503 -0.404038 6 1 0 -3.387961 0.002642 -0.479023 7 1 0 -2.683785 1.351797 0.436376 8 1 0 -2.458402 1.257325 -1.325068 9 1 0 -1.096813 -0.838564 -1.027952 10 9 0 -1.424232 -0.930027 0.959408 11 1 0 -0.139585 1.350447 0.875268 12 1 0 0.140339 1.351361 -0.873092 13 9 0 1.423158 -0.930093 -0.959553 14 1 0 1.097559 -0.839225 1.027842 15 1 0 3.388496 0.001890 0.476724 16 1 0 2.683716 1.352251 -0.436234 17 1 0 2.459846 1.255635 1.325363 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6515276 1.3746910 1.3242899 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.3079311902 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 3.05D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/442736/Gau-2612.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001655 -0.000047 0.000535 Ang= -0.20 deg. Keep R1 ints in memory in canonical form, NReq=32013283. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -396.240718369 A.U. after 7 cycles NFock= 7 Conv=0.77D-08 -V/T= 2.0082 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017718 0.000009446 0.000055880 2 6 0.000064960 -0.000057626 -0.000022511 3 6 -0.000049631 -0.000079245 0.000058247 4 6 0.000311222 0.000037505 -0.000241020 5 6 -0.000055094 -0.000107758 -0.000004842 6 1 0.000004957 -0.000015881 0.000024563 7 1 -0.000013515 0.000020114 0.000021050 8 1 -0.000004734 0.000069051 -0.000031510 9 1 -0.000114637 0.000035214 0.000079751 10 9 -0.000090434 -0.000019670 0.000033130 11 1 -0.000006400 0.000016800 0.000035916 12 1 0.000047971 0.000061662 0.000015301 13 9 -0.000034015 0.000038662 -0.000001535 14 1 -0.000032867 -0.000003353 -0.000000058 15 1 -0.000030056 0.000002929 -0.000017115 16 1 0.000010402 0.000015425 0.000001280 17 1 0.000009588 -0.000023272 -0.000006528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000311222 RMS 0.000069559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000118085 RMS 0.000030656 Search for a local minimum. Step number 8 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -3.07D-06 DEPred=-3.48D-06 R= 8.83D-01 TightC=F SS= 1.41D+00 RLast= 2.64D-02 DXNew= 1.4270D+00 7.9173D-02 Trust test= 8.83D-01 RLast= 2.64D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00255 0.00302 0.00315 0.00366 0.03669 Eigenvalues --- 0.03975 0.04464 0.04817 0.05133 0.05431 Eigenvalues --- 0.05554 0.05561 0.05612 0.05685 0.08396 Eigenvalues --- 0.09680 0.10126 0.12156 0.15563 0.15980 Eigenvalues --- 0.15999 0.16000 0.16027 0.16459 0.16810 Eigenvalues --- 0.17371 0.20836 0.22160 0.23090 0.27717 Eigenvalues --- 0.28668 0.29067 0.29439 0.31965 0.32010 Eigenvalues --- 0.32098 0.32118 0.32141 0.32148 0.32182 Eigenvalues --- 0.32417 0.33233 0.33512 0.41505 0.47978 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 RFO step: Lambda=-4.68619741D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06821 -0.02627 -0.04193 Iteration 1 RMS(Cart)= 0.00061800 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87077 -0.00003 -0.00000 -0.00012 -0.00012 2.87065 R2 2.06812 0.00003 -0.00001 0.00008 0.00007 2.06819 R3 2.07061 0.00002 -0.00000 0.00003 0.00002 2.07063 R4 2.07040 0.00003 -0.00001 0.00006 0.00006 2.07045 R5 2.88191 0.00002 0.00001 0.00003 0.00003 2.88195 R6 2.66019 0.00005 0.00008 0.00009 0.00017 2.66036 R7 2.07121 0.00002 -0.00000 0.00001 0.00001 2.07122 R8 2.88238 -0.00012 0.00008 -0.00045 -0.00038 2.88200 R9 2.07473 -0.00003 0.00006 -0.00013 -0.00007 2.07466 R10 2.07444 0.00007 -0.00008 0.00023 0.00015 2.07459 R11 2.87095 -0.00006 0.00008 -0.00032 -0.00024 2.87071 R12 2.07089 0.00011 -0.00036 0.00064 0.00027 2.07116 R13 2.65990 0.00007 0.00033 -0.00003 0.00030 2.66020 R14 2.06815 0.00003 0.00001 0.00005 0.00006 2.06821 R15 2.07075 -0.00003 0.00005 -0.00015 -0.00009 2.07066 R16 2.07028 0.00006 -0.00007 0.00022 0.00015 2.07043 A1 1.92345 0.00001 -0.00002 0.00009 0.00007 1.92352 A2 1.93011 -0.00001 0.00004 -0.00011 -0.00007 1.93004 A3 1.93266 -0.00001 0.00001 -0.00002 -0.00001 1.93264 A4 1.89121 0.00000 -0.00000 0.00001 0.00001 1.89122 A5 1.89169 -0.00000 -0.00002 0.00002 -0.00000 1.89169 A6 1.89363 0.00001 -0.00002 0.00003 0.00001 1.89364 A7 1.99141 0.00002 0.00002 0.00012 0.00014 1.99155 A8 1.88640 -0.00002 -0.00003 -0.00009 -0.00012 1.88628 A9 1.93300 -0.00001 0.00001 -0.00006 -0.00005 1.93294 A10 1.87894 0.00001 -0.00002 0.00004 0.00002 1.87896 A11 1.90828 0.00001 -0.00001 0.00015 0.00014 1.90842 A12 1.86035 -0.00000 0.00003 -0.00017 -0.00014 1.86020 A13 1.96684 -0.00001 0.00000 -0.00009 -0.00009 1.96675 A14 1.90742 0.00001 -0.00007 0.00018 0.00011 1.90753 A15 1.90153 0.00003 0.00005 0.00016 0.00021 1.90174 A16 1.90197 -0.00001 -0.00009 -0.00017 -0.00025 1.90171 A17 1.90777 -0.00002 0.00015 -0.00022 -0.00007 1.90770 A18 1.87617 0.00001 -0.00004 0.00015 0.00010 1.87627 A19 1.99111 0.00004 -0.00003 0.00044 0.00042 1.99153 A20 1.90811 0.00001 -0.00001 0.00021 0.00019 1.90830 A21 1.87914 -0.00002 -0.00008 -0.00001 -0.00010 1.87904 A22 1.93282 -0.00000 -0.00010 0.00020 0.00010 1.93292 A23 1.88618 0.00002 0.00001 0.00008 0.00009 1.88627 A24 1.86108 -0.00004 0.00024 -0.00104 -0.00080 1.86029 A25 1.92346 0.00002 -0.00014 0.00016 0.00002 1.92348 A26 1.92980 0.00002 0.00013 -0.00003 0.00010 1.92990 A27 1.93315 -0.00007 0.00007 -0.00034 -0.00026 1.93289 A28 1.89125 -0.00001 -0.00001 -0.00003 -0.00004 1.89120 A29 1.89159 0.00002 -0.00001 0.00009 0.00008 1.89168 A30 1.89350 0.00002 -0.00005 0.00015 0.00011 1.89361 D1 -3.08308 0.00000 -0.00009 0.00023 0.00015 -3.08293 D2 -0.99380 0.00001 -0.00012 0.00030 0.00017 -0.99363 D3 1.03807 -0.00001 -0.00010 -0.00000 -0.00010 1.03797 D4 -0.99243 0.00000 -0.00007 0.00023 0.00015 -0.99228 D5 1.09685 0.00001 -0.00011 0.00029 0.00018 1.09703 D6 3.12872 -0.00001 -0.00009 -0.00000 -0.00009 3.12863 D7 1.10723 -0.00000 -0.00006 0.00017 0.00011 1.10734 D8 -3.08668 0.00001 -0.00010 0.00024 0.00014 -3.08654 D9 -1.05481 -0.00001 -0.00008 -0.00006 -0.00014 -1.05494 D10 -3.13472 0.00000 0.00060 -0.00010 0.00050 -3.13423 D11 -1.01741 -0.00002 0.00044 -0.00025 0.00019 -1.01722 D12 1.02792 0.00001 0.00037 0.00012 0.00049 1.02841 D13 1.05499 0.00001 0.00064 -0.00009 0.00055 1.05554 D14 -3.11089 -0.00001 0.00048 -0.00024 0.00024 -3.11064 D15 -1.06555 0.00002 0.00042 0.00013 0.00055 -1.06501 D16 -0.95945 0.00000 0.00062 0.00002 0.00064 -0.95881 D17 1.15786 -0.00002 0.00046 -0.00013 0.00033 1.15819 D18 -3.07999 0.00001 0.00040 0.00024 0.00063 -3.07936 D19 -3.13342 -0.00001 -0.00055 -0.00020 -0.00075 -3.13417 D20 -0.95872 0.00002 -0.00072 0.00055 -0.00016 -0.95889 D21 1.05661 -0.00004 -0.00049 -0.00057 -0.00106 1.05555 D22 1.02936 -0.00001 -0.00040 -0.00025 -0.00065 1.02871 D23 -3.07913 0.00002 -0.00057 0.00051 -0.00006 -3.07920 D24 -1.06380 -0.00004 -0.00034 -0.00062 -0.00096 -1.06475 D25 -1.01642 0.00001 -0.00038 -0.00021 -0.00059 -1.01701 D26 1.15827 0.00004 -0.00055 0.00055 0.00000 1.15827 D27 -3.10958 -0.00002 -0.00032 -0.00057 -0.00089 -3.11047 D28 -3.08400 0.00001 0.00027 0.00068 0.00095 -3.08305 D29 -0.99350 0.00001 0.00025 0.00073 0.00097 -0.99252 D30 1.10612 0.00001 0.00032 0.00068 0.00100 1.10711 D31 1.03774 -0.00003 0.00039 -0.00009 0.00030 1.03804 D32 3.12824 -0.00002 0.00037 -0.00004 0.00032 3.12856 D33 -1.05533 -0.00002 0.00044 -0.00009 0.00035 -1.05499 D34 -0.99480 0.00001 0.00015 0.00100 0.00115 -0.99365 D35 1.09570 0.00002 0.00013 0.00104 0.00117 1.09687 D36 -3.08788 0.00002 0.00020 0.00100 0.00120 -3.08668 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.002684 0.001800 NO RMS Displacement 0.000618 0.001200 YES Predicted change in Energy=-2.342870D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025810 0.023803 0.007329 2 6 0 0.051539 0.012373 1.524400 3 6 0 1.472540 -0.043430 2.075263 4 6 0 1.512065 -0.063872 3.599702 5 6 0 2.913808 -0.109126 4.183462 6 1 0 2.866799 -0.181845 5.274482 7 1 0 3.461544 -0.978511 3.802923 8 1 0 3.472835 0.795922 3.921226 9 1 0 0.957074 0.797458 3.988726 10 9 0 0.822647 -1.213528 4.029429 11 1 0 1.974612 -0.941965 1.693340 12 1 0 2.031431 0.827778 1.709397 13 9 0 -0.545084 1.195036 2.001111 14 1 0 -0.530589 -0.819794 1.936634 15 1 0 -1.066088 0.124465 -0.317457 16 1 0 0.546169 0.864363 -0.401233 17 1 0 0.377648 -0.906051 -0.408621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519084 0.000000 3 C 2.554589 1.525060 0.000000 4 C 3.908694 2.538863 1.525088 0.000000 5 C 5.108729 3.908703 2.554618 1.519114 0.000000 6 H 6.012684 4.693242 3.492580 2.157338 1.094450 7 H 5.250981 4.219200 2.795590 2.162945 1.095744 8 H 5.306154 4.250175 2.848381 2.165004 1.095623 9 H 4.173262 2.740301 2.152705 1.096013 2.165323 10 F 4.292803 2.893546 2.368597 1.407718 2.369891 11 H 2.788732 2.153488 1.097864 2.149235 2.788623 12 H 2.788485 2.149204 1.097826 2.153610 2.788795 13 F 2.369936 1.407801 2.368566 2.893476 4.292718 14 H 2.165335 1.096044 2.152785 2.740374 4.173387 15 H 1.094439 2.157334 3.492553 4.693237 6.012687 16 H 1.095730 2.163009 2.795582 4.219248 5.250983 17 H 1.095637 2.164814 2.848260 4.250038 5.306075 6 7 8 9 10 6 H 0.000000 7 H 1.775918 0.000000 8 H 1.776122 1.778408 0.000000 9 H 2.501850 3.075867 2.516667 0.000000 10 F 2.606354 2.659006 3.327626 2.015885 0.000000 11 H 3.768071 2.581209 3.198187 3.054467 2.618794 12 H 3.798290 3.112997 2.640237 2.520020 3.318228 13 F 4.924602 4.901418 4.470996 2.522927 3.433067 14 H 4.805252 4.409688 4.751479 3.006613 2.523106 15 H 6.843332 6.220413 6.246528 4.805134 4.924730 16 H 6.220418 5.437877 5.220508 4.409654 4.901513 17 H 6.246439 5.220418 5.587886 4.751246 4.470890 11 12 13 14 15 11 H 0.000000 12 H 1.770727 0.000000 13 F 3.318187 2.618855 0.000000 14 H 2.519950 3.054517 2.015914 0.000000 15 H 3.798214 3.767944 2.606400 2.501861 0.000000 16 H 3.112957 2.581103 2.659217 3.075941 1.775906 17 H 2.640043 3.197993 3.327583 2.516457 1.776132 16 17 16 H 0.000000 17 H 1.778431 0.000000 Stoichiometry C5H10F2 Framework group C1[X(C5H10F2)] 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 6 0 2.522294 0.667046 0.403561 2 6 0 1.254293 -0.143220 0.195572 3 6 0 0.000025 0.701984 -0.000004 4 6 0 -1.254268 -0.143248 -0.195516 5 6 0 -2.522261 0.667051 -0.403646 6 1 0 -3.388206 0.001813 -0.477249 7 1 0 -2.683711 1.352063 0.436203 8 1 0 -2.459586 1.255967 -1.325406 9 1 0 -1.097047 -0.838906 -1.027733 10 9 0 -1.423384 -0.930059 0.959473 11 1 0 -0.139949 1.351086 0.874285 12 1 0 0.140061 1.351181 -0.874163 13 9 0 1.423305 -0.930137 -0.959461 14 1 0 1.097150 -0.838930 1.027802 15 1 0 3.388253 0.001838 0.477106 16 1 0 2.683733 1.352171 -0.436180 17 1 0 2.459516 1.255810 1.325427 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6518049 1.3748214 1.3244039 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.3137287669 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 3.05D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/442736/Gau-2612.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000083 -0.000034 -0.000060 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=32013283. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -396.240718629 A.U. after 6 cycles NFock= 6 Conv=0.95D-08 -V/T= 2.0082 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000542 0.000004441 0.000010820 2 6 0.000007180 -0.000011284 -0.000001348 3 6 -0.000022972 -0.000041649 0.000013544 4 6 0.000055545 0.000068171 -0.000037040 5 6 -0.000014921 -0.000042007 0.000002571 6 1 0.000001843 -0.000000583 0.000000536 7 1 0.000008773 -0.000001795 0.000005840 8 1 -0.000008012 0.000017764 -0.000011584 9 1 -0.000018815 0.000014938 0.000016278 10 9 -0.000016412 -0.000035223 0.000006208 11 1 -0.000001672 0.000003358 -0.000003666 12 1 0.000012372 0.000016716 0.000008711 13 9 -0.000001131 0.000009295 -0.000002823 14 1 -0.000002432 -0.000003544 0.000003112 15 1 -0.000006326 0.000000201 -0.000002249 16 1 0.000004135 0.000007707 -0.000005483 17 1 0.000003388 -0.000006505 -0.000003428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068171 RMS 0.000018662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038604 RMS 0.000008577 Search for a local minimum. Step number 9 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 DE= -2.60D-07 DEPred=-2.34D-07 R= 1.11D+00 Trust test= 1.11D+00 RLast= 3.93D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00255 0.00307 0.00316 0.00366 0.03691 Eigenvalues --- 0.03957 0.04271 0.04807 0.05133 0.05469 Eigenvalues --- 0.05554 0.05569 0.05611 0.06011 0.08275 Eigenvalues --- 0.09670 0.10160 0.12248 0.15418 0.15612 Eigenvalues --- 0.15997 0.16001 0.16030 0.16098 0.16851 Eigenvalues --- 0.17301 0.20577 0.22000 0.23101 0.26847 Eigenvalues --- 0.28674 0.29068 0.29517 0.31809 0.32013 Eigenvalues --- 0.32060 0.32118 0.32141 0.32148 0.32206 Eigenvalues --- 0.32322 0.33199 0.33561 0.39735 0.47617 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 RFO step: Lambda=-4.02843338D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04707 -0.07432 0.02174 0.00551 Iteration 1 RMS(Cart)= 0.00022589 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87065 0.00000 -0.00001 -0.00001 -0.00002 2.87063 R2 2.06819 0.00001 0.00000 0.00001 0.00002 2.06821 R3 2.07063 0.00001 0.00000 0.00002 0.00002 2.07065 R4 2.07045 0.00001 0.00000 0.00002 0.00002 2.07048 R5 2.88195 -0.00000 0.00001 -0.00003 -0.00002 2.88192 R6 2.66036 0.00001 -0.00001 0.00006 0.00005 2.66041 R7 2.07122 0.00001 0.00000 0.00000 0.00000 2.07123 R8 2.88200 -0.00002 -0.00004 -0.00005 -0.00009 2.88191 R9 2.07466 -0.00000 -0.00002 0.00000 -0.00002 2.07465 R10 2.07459 0.00002 0.00003 0.00003 0.00006 2.07464 R11 2.87071 -0.00001 -0.00002 -0.00004 -0.00007 2.87064 R12 2.07116 0.00003 0.00009 -0.00001 0.00007 2.07124 R13 2.66020 0.00004 -0.00007 0.00022 0.00015 2.66036 R14 2.06821 0.00000 -0.00000 -0.00000 -0.00000 2.06821 R15 2.07066 0.00000 -0.00002 0.00001 -0.00000 2.07065 R16 2.07043 0.00001 0.00002 0.00003 0.00005 2.07048 A1 1.92352 -0.00000 0.00001 -0.00001 -0.00000 1.92352 A2 1.93004 0.00000 -0.00001 0.00003 0.00002 1.93006 A3 1.93264 -0.00000 -0.00001 0.00001 0.00000 1.93265 A4 1.89122 -0.00000 0.00000 -0.00001 -0.00000 1.89121 A5 1.89169 -0.00000 0.00001 -0.00001 -0.00001 1.89168 A6 1.89364 -0.00000 0.00001 -0.00001 -0.00001 1.89364 A7 1.99155 -0.00000 -0.00000 0.00001 0.00001 1.99156 A8 1.88628 -0.00000 -0.00001 -0.00005 -0.00006 1.88622 A9 1.93294 0.00000 -0.00001 0.00004 0.00003 1.93297 A10 1.87896 0.00000 0.00002 -0.00003 -0.00001 1.87894 A11 1.90842 -0.00000 0.00001 0.00000 0.00001 1.90843 A12 1.86020 0.00000 -0.00001 0.00003 0.00002 1.86022 A13 1.96675 0.00001 -0.00000 0.00005 0.00005 1.96681 A14 1.90753 -0.00001 0.00001 0.00001 0.00002 1.90755 A15 1.90174 0.00000 0.00002 0.00001 0.00003 1.90177 A16 1.90171 0.00000 -0.00002 0.00004 0.00003 1.90174 A17 1.90770 -0.00002 -0.00002 -0.00012 -0.00014 1.90756 A18 1.87627 0.00000 0.00001 -0.00000 0.00001 1.87628 A19 1.99153 -0.00000 0.00002 0.00000 0.00003 1.99155 A20 1.90830 0.00001 0.00000 0.00011 0.00011 1.90842 A21 1.87904 -0.00001 0.00000 -0.00010 -0.00009 1.87895 A22 1.93292 0.00000 0.00004 0.00001 0.00005 1.93297 A23 1.88627 -0.00000 0.00001 -0.00005 -0.00004 1.88623 A24 1.86029 -0.00000 -0.00009 0.00002 -0.00007 1.86022 A25 1.92348 0.00000 0.00003 -0.00001 0.00002 1.92350 A26 1.92990 0.00002 -0.00002 0.00018 0.00015 1.93005 A27 1.93289 -0.00003 -0.00002 -0.00020 -0.00022 1.93267 A28 1.89120 -0.00001 -0.00000 -0.00000 -0.00000 1.89120 A29 1.89168 0.00001 0.00000 0.00001 0.00002 1.89169 A30 1.89361 0.00001 0.00001 0.00002 0.00004 1.89364 D1 -3.08293 -0.00000 0.00001 -0.00011 -0.00011 -3.08304 D2 -0.99363 -0.00000 0.00002 -0.00018 -0.00016 -0.99379 D3 1.03797 -0.00000 0.00000 -0.00015 -0.00015 1.03782 D4 -0.99228 0.00000 0.00001 -0.00011 -0.00010 -0.99238 D5 1.09703 -0.00000 0.00002 -0.00018 -0.00016 1.09687 D6 3.12863 -0.00000 0.00000 -0.00015 -0.00015 3.12848 D7 1.10734 0.00000 0.00000 -0.00010 -0.00010 1.10724 D8 -3.08654 -0.00000 0.00001 -0.00016 -0.00015 -3.08669 D9 -1.05494 -0.00000 -0.00001 -0.00013 -0.00014 -1.05508 D10 -3.13423 -0.00001 0.00008 0.00013 0.00021 -3.13402 D11 -1.01722 -0.00000 0.00006 0.00023 0.00029 -1.01694 D12 1.02841 0.00000 0.00009 0.00024 0.00033 1.02874 D13 1.05554 -0.00000 0.00008 0.00021 0.00028 1.05582 D14 -3.11064 0.00000 0.00006 0.00030 0.00036 -3.11028 D15 -1.06501 0.00001 0.00009 0.00031 0.00040 -1.06460 D16 -0.95881 -0.00000 0.00007 0.00019 0.00026 -0.95855 D17 1.15819 0.00000 0.00005 0.00029 0.00034 1.15853 D18 -3.07936 0.00000 0.00008 0.00030 0.00038 -3.07898 D19 -3.13417 -0.00000 -0.00008 0.00025 0.00017 -3.13400 D20 -0.95889 0.00000 -0.00001 0.00035 0.00034 -0.95855 D21 1.05555 0.00000 -0.00011 0.00038 0.00027 1.05583 D22 1.02871 -0.00001 -0.00008 0.00017 0.00009 1.02879 D23 -3.07920 0.00000 -0.00001 0.00027 0.00026 -3.07893 D24 -1.06475 -0.00000 -0.00011 0.00030 0.00019 -1.06456 D25 -1.01701 -0.00000 -0.00007 0.00021 0.00014 -1.01687 D26 1.15827 0.00001 0.00000 0.00031 0.00031 1.15859 D27 -3.11047 0.00000 -0.00010 0.00035 0.00024 -3.11023 D28 -3.08305 0.00000 -0.00002 0.00008 0.00006 -3.08299 D29 -0.99252 0.00001 -0.00002 0.00018 0.00016 -0.99236 D30 1.10711 0.00001 -0.00003 0.00020 0.00017 1.10728 D31 1.03804 -0.00001 -0.00008 -0.00008 -0.00016 1.03789 D32 3.12856 -0.00000 -0.00007 0.00002 -0.00005 3.12851 D33 -1.05499 -0.00000 -0.00009 0.00004 -0.00005 -1.05503 D34 -0.99365 -0.00001 0.00001 -0.00008 -0.00008 -0.99373 D35 1.09687 -0.00000 0.00001 0.00002 0.00003 1.09690 D36 -3.08668 -0.00000 -0.00000 0.00004 0.00003 -3.08664 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000744 0.001800 YES RMS Displacement 0.000226 0.001200 YES Predicted change in Energy=-2.013385D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5191 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0944 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0957 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0956 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5251 -DE/DX = 0.0 ! ! R6 R(2,13) 1.4078 -DE/DX = 0.0 ! ! R7 R(2,14) 1.096 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5251 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0979 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0978 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5191 -DE/DX = 0.0 ! ! R12 R(4,9) 1.096 -DE/DX = 0.0 ! ! R13 R(4,10) 1.4077 -DE/DX = 0.0 ! ! R14 R(5,6) 1.0945 -DE/DX = 0.0 ! ! R15 R(5,7) 1.0957 -DE/DX = 0.0 ! ! R16 R(5,8) 1.0956 -DE/DX = 0.0 ! ! A1 A(2,1,15) 110.2097 -DE/DX = 0.0 ! ! A2 A(2,1,16) 110.5831 -DE/DX = 0.0 ! ! A3 A(2,1,17) 110.7324 -DE/DX = 0.0 ! ! A4 A(15,1,16) 108.3588 -DE/DX = 0.0 ! ! A5 A(15,1,17) 108.3858 -DE/DX = 0.0 ! ! A6 A(16,1,17) 108.4977 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.1074 -DE/DX = 0.0 ! ! A8 A(1,2,13) 108.0756 -DE/DX = 0.0 ! ! A9 A(1,2,14) 110.7494 -DE/DX = 0.0 ! ! A10 A(3,2,13) 107.6564 -DE/DX = 0.0 ! ! A11 A(3,2,14) 109.3442 -DE/DX = 0.0 ! ! A12 A(13,2,14) 106.5816 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.6867 -DE/DX = 0.0 ! ! A14 A(2,3,11) 109.2933 -DE/DX = 0.0 ! ! A15 A(2,3,12) 108.9618 -DE/DX = 0.0 ! ! A16 A(4,3,11) 108.96 -DE/DX = 0.0 ! ! A17 A(4,3,12) 109.3031 -DE/DX = 0.0 ! ! A18 A(11,3,12) 107.5022 -DE/DX = 0.0 ! ! A19 A(3,4,5) 114.1061 -DE/DX = 0.0 ! ! A20 A(3,4,9) 109.3378 -DE/DX = 0.0 ! ! A21 A(3,4,10) 107.6613 -DE/DX = 0.0 ! ! A22 A(5,4,9) 110.7483 -DE/DX = 0.0 ! ! A23 A(5,4,10) 108.0754 -DE/DX = 0.0 ! ! A24 A(9,4,10) 106.5867 -DE/DX = 0.0 ! ! A25 A(4,5,6) 110.2073 -DE/DX = 0.0 ! ! A26 A(4,5,7) 110.5751 -DE/DX = 0.0 ! ! A27 A(4,5,8) 110.7463 -DE/DX = 0.0 ! ! A28 A(6,5,7) 108.358 -DE/DX = 0.0 ! ! A29 A(6,5,8) 108.385 -DE/DX = 0.0 ! ! A30 A(7,5,8) 108.4956 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) -176.6392 -DE/DX = 0.0 ! ! D2 D(15,1,2,13) -56.9307 -DE/DX = 0.0 ! ! D3 D(15,1,2,14) 59.4714 -DE/DX = 0.0 ! ! D4 D(16,1,2,3) -56.8533 -DE/DX = 0.0 ! ! D5 D(16,1,2,13) 62.8551 -DE/DX = 0.0 ! ! D6 D(16,1,2,14) 179.2573 -DE/DX = 0.0 ! ! D7 D(17,1,2,3) 63.4457 -DE/DX = 0.0 ! ! D8 D(17,1,2,13) -176.8458 -DE/DX = 0.0 ! ! D9 D(17,1,2,14) -60.4437 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -179.5779 -DE/DX = 0.0 ! ! D11 D(1,2,3,11) -58.2826 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) 58.9237 -DE/DX = 0.0 ! ! D13 D(13,2,3,4) 60.4779 -DE/DX = 0.0 ! ! D14 D(13,2,3,11) -178.2268 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) -61.0205 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) -54.9358 -DE/DX = 0.0 ! ! D17 D(14,2,3,11) 66.3595 -DE/DX = 0.0 ! ! D18 D(14,2,3,12) -176.4342 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -179.5747 -DE/DX = 0.0 ! ! D20 D(2,3,4,9) -54.9402 -DE/DX = 0.0 ! ! D21 D(2,3,4,10) 60.4788 -DE/DX = 0.0 ! ! D22 D(11,3,4,5) 58.9405 -DE/DX = 0.0 ! ! D23 D(11,3,4,9) -176.425 -DE/DX = 0.0 ! ! D24 D(11,3,4,10) -61.006 -DE/DX = 0.0 ! ! D25 D(12,3,4,5) -58.2703 -DE/DX = 0.0 ! ! D26 D(12,3,4,9) 66.3642 -DE/DX = 0.0 ! ! D27 D(12,3,4,10) -178.2168 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -176.6457 -DE/DX = 0.0 ! ! D29 D(3,4,5,7) -56.8675 -DE/DX = 0.0 ! ! D30 D(3,4,5,8) 63.4328 -DE/DX = 0.0 ! ! D31 D(9,4,5,6) 59.4754 -DE/DX = 0.0 ! ! D32 D(9,4,5,7) 179.2536 -DE/DX = 0.0 ! ! D33 D(9,4,5,8) -60.4462 -DE/DX = 0.0 ! ! D34 D(10,4,5,6) -56.932 -DE/DX = 0.0 ! ! D35 D(10,4,5,7) 62.8462 -DE/DX = 0.0 ! ! D36 D(10,4,5,8) -176.8536 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025810 0.023803 0.007329 2 6 0 0.051539 0.012373 1.524400 3 6 0 1.472540 -0.043430 2.075263 4 6 0 1.512065 -0.063872 3.599702 5 6 0 2.913808 -0.109126 4.183462 6 1 0 2.866799 -0.181845 5.274482 7 1 0 3.461544 -0.978511 3.802923 8 1 0 3.472835 0.795922 3.921226 9 1 0 0.957074 0.797458 3.988726 10 9 0 0.822647 -1.213528 4.029429 11 1 0 1.974612 -0.941965 1.693340 12 1 0 2.031431 0.827778 1.709397 13 9 0 -0.545084 1.195036 2.001111 14 1 0 -0.530589 -0.819794 1.936634 15 1 0 -1.066088 0.124465 -0.317457 16 1 0 0.546169 0.864363 -0.401233 17 1 0 0.377648 -0.906051 -0.408621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519084 0.000000 3 C 2.554589 1.525060 0.000000 4 C 3.908694 2.538863 1.525088 0.000000 5 C 5.108729 3.908703 2.554618 1.519114 0.000000 6 H 6.012684 4.693242 3.492580 2.157338 1.094450 7 H 5.250981 4.219200 2.795590 2.162945 1.095744 8 H 5.306154 4.250175 2.848381 2.165004 1.095623 9 H 4.173262 2.740301 2.152705 1.096013 2.165323 10 F 4.292803 2.893546 2.368597 1.407718 2.369891 11 H 2.788732 2.153488 1.097864 2.149235 2.788623 12 H 2.788485 2.149204 1.097826 2.153610 2.788795 13 F 2.369936 1.407801 2.368566 2.893476 4.292718 14 H 2.165335 1.096044 2.152785 2.740374 4.173387 15 H 1.094439 2.157334 3.492553 4.693237 6.012687 16 H 1.095730 2.163009 2.795582 4.219248 5.250983 17 H 1.095637 2.164814 2.848260 4.250038 5.306075 6 7 8 9 10 6 H 0.000000 7 H 1.775918 0.000000 8 H 1.776122 1.778408 0.000000 9 H 2.501850 3.075867 2.516667 0.000000 10 F 2.606354 2.659006 3.327626 2.015885 0.000000 11 H 3.768071 2.581209 3.198187 3.054467 2.618794 12 H 3.798290 3.112997 2.640237 2.520020 3.318228 13 F 4.924602 4.901418 4.470996 2.522927 3.433067 14 H 4.805252 4.409688 4.751479 3.006613 2.523106 15 H 6.843332 6.220413 6.246528 4.805134 4.924730 16 H 6.220418 5.437877 5.220508 4.409654 4.901513 17 H 6.246439 5.220418 5.587886 4.751246 4.470890 11 12 13 14 15 11 H 0.000000 12 H 1.770727 0.000000 13 F 3.318187 2.618855 0.000000 14 H 2.519950 3.054517 2.015914 0.000000 15 H 3.798214 3.767944 2.606400 2.501861 0.000000 16 H 3.112957 2.581103 2.659217 3.075941 1.775906 17 H 2.640043 3.197993 3.327583 2.516457 1.776132 16 17 16 H 0.000000 17 H 1.778431 0.000000 Stoichiometry C5H10F2 Framework group C1[X(C5H10F2)] 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 6 0 2.522294 0.667046 0.403561 2 6 0 1.254293 -0.143220 0.195572 3 6 0 0.000025 0.701984 -0.000004 4 6 0 -1.254268 -0.143248 -0.195516 5 6 0 -2.522261 0.667051 -0.403646 6 1 0 -3.388206 0.001813 -0.477249 7 1 0 -2.683711 1.352063 0.436203 8 1 0 -2.459586 1.255967 -1.325406 9 1 0 -1.097047 -0.838906 -1.027733 10 9 0 -1.423384 -0.930059 0.959473 11 1 0 -0.139949 1.351086 0.874285 12 1 0 0.140061 1.351181 -0.874163 13 9 0 1.423305 -0.930137 -0.959461 14 1 0 1.097150 -0.838930 1.027802 15 1 0 3.388253 0.001838 0.477106 16 1 0 2.683733 1.352171 -0.436180 17 1 0 2.459516 1.255810 1.325427 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6518049 1.3748214 1.3244039 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -24.66310 -24.66307 -10.25962 -10.25962 -10.19149 Alpha occ. eigenvalues -- -10.18383 -10.18382 -1.16911 -1.16581 -0.80624 Alpha occ. eigenvalues -- -0.75994 -0.69936 -0.61164 -0.58764 -0.51162 Alpha occ. eigenvalues -- -0.48863 -0.47990 -0.46081 -0.43152 -0.42271 Alpha occ. eigenvalues -- -0.39875 -0.39861 -0.39032 -0.38389 -0.37732 Alpha occ. eigenvalues -- -0.33658 -0.32946 -0.31250 -0.31026 Alpha virt. eigenvalues -- 0.09258 0.10417 0.11186 0.11533 0.13573 Alpha virt. eigenvalues -- 0.15292 0.16844 0.17259 0.18042 0.18142 Alpha virt. eigenvalues -- 0.19067 0.21317 0.23416 0.24760 0.25856 Alpha virt. eigenvalues -- 0.27208 0.49650 0.50558 0.52397 0.55686 Alpha virt. eigenvalues -- 0.56464 0.58198 0.58601 0.62036 0.65163 Alpha virt. eigenvalues -- 0.66089 0.69563 0.70994 0.76212 0.78685 Alpha virt. eigenvalues -- 0.82569 0.86156 0.87861 0.88426 0.89794 Alpha virt. eigenvalues -- 0.91339 0.91471 0.94125 0.94768 0.95589 Alpha virt. eigenvalues -- 0.97300 1.03146 1.13807 1.14665 1.26256 Alpha virt. eigenvalues -- 1.28888 1.29448 1.32955 1.37607 1.38083 Alpha virt. eigenvalues -- 1.42560 1.43526 1.45523 1.49237 1.62506 Alpha virt. eigenvalues -- 1.66929 1.74415 1.77871 1.80907 1.81200 Alpha virt. eigenvalues -- 1.82101 1.85804 1.89776 1.92143 1.93274 Alpha virt. eigenvalues -- 1.94638 1.95460 2.00219 2.01794 2.09377 Alpha virt. eigenvalues -- 2.10044 2.14428 2.17074 2.21302 2.21601 Alpha virt. eigenvalues -- 2.22325 2.22896 2.25844 2.37017 2.44868 Alpha virt. eigenvalues -- 2.47363 2.57075 2.57856 2.62596 2.62950 Alpha virt. eigenvalues -- 2.76098 2.80201 3.04167 3.05939 4.09920 Alpha virt. eigenvalues -- 4.14040 4.26367 4.34927 4.36706 4.51261 Alpha virt. eigenvalues -- 4.58421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.179462 0.359209 -0.047531 0.005076 -0.000084 0.000002 2 C 0.359209 4.628258 0.344678 -0.020865 0.005076 -0.000114 3 C -0.047531 0.344678 5.272127 0.344680 -0.047529 0.005155 4 C 0.005076 -0.020865 0.344680 4.628216 0.359210 -0.024950 5 C -0.000084 0.005076 -0.047529 0.359210 5.179474 0.369011 6 H 0.000002 -0.000114 0.005155 -0.024950 0.369011 0.549065 7 H -0.000004 -0.000080 -0.009601 -0.025855 0.365175 -0.030136 8 H -0.000003 -0.000196 -0.000324 -0.021481 0.343891 -0.026770 9 H 0.000315 -0.010404 -0.061344 0.365752 -0.056778 -0.004486 10 F 0.000150 0.000541 -0.041329 0.236648 -0.034344 0.000791 11 H -0.001395 -0.027254 0.331748 -0.029482 -0.008198 -0.000063 12 H -0.008201 -0.029482 0.331763 -0.027245 -0.001395 -0.000141 13 F -0.034341 0.236625 -0.041333 0.000538 0.000150 0.000001 14 H -0.056777 0.365753 -0.061331 -0.010402 0.000315 -0.000004 15 H 0.369013 -0.024948 0.005155 -0.000114 0.000002 -0.000000 16 H 0.365185 -0.025850 -0.009601 -0.000079 -0.000004 0.000000 17 H 0.343882 -0.021490 -0.000325 -0.000196 -0.000003 -0.000000 7 8 9 10 11 12 1 C -0.000004 -0.000003 0.000315 0.000150 -0.001395 -0.008201 2 C -0.000080 -0.000196 -0.010404 0.000541 -0.027254 -0.029482 3 C -0.009601 -0.000324 -0.061344 -0.041329 0.331748 0.331763 4 C -0.025855 -0.021481 0.365752 0.236648 -0.029482 -0.027245 5 C 0.365175 0.343891 -0.056778 -0.034344 -0.008198 -0.001395 6 H -0.030136 -0.026770 -0.004486 0.000791 -0.000063 -0.000141 7 H 0.561909 -0.027519 0.005594 0.000658 0.005404 0.000431 8 H -0.027519 0.580033 0.001036 0.002362 0.000385 0.001186 9 H 0.005594 0.001036 0.632424 -0.032504 0.006786 0.001391 10 F 0.000658 0.002362 -0.032504 9.190412 0.000162 0.002415 11 H 0.005404 0.000385 0.006786 0.000162 0.602247 -0.028543 12 H 0.000431 0.001186 0.001391 0.002415 -0.028543 0.602206 13 F -0.000001 0.000002 0.010817 -0.000125 0.002416 0.000161 14 H 0.000015 -0.000020 0.000803 0.010811 0.001391 0.006785 15 H 0.000000 -0.000000 -0.000004 0.000001 -0.000141 -0.000063 16 H 0.000000 0.000000 0.000015 -0.000001 0.000431 0.005405 17 H 0.000000 0.000000 -0.000020 0.000002 0.001187 0.000385 13 14 15 16 17 1 C -0.034341 -0.056777 0.369013 0.365185 0.343882 2 C 0.236625 0.365753 -0.024948 -0.025850 -0.021490 3 C -0.041333 -0.061331 0.005155 -0.009601 -0.000325 4 C 0.000538 -0.010402 -0.000114 -0.000079 -0.000196 5 C 0.000150 0.000315 0.000002 -0.000004 -0.000003 6 H 0.000001 -0.000004 -0.000000 0.000000 -0.000000 7 H -0.000001 0.000015 0.000000 0.000000 0.000000 8 H 0.000002 -0.000020 -0.000000 0.000000 0.000000 9 H 0.010817 0.000803 -0.000004 0.000015 -0.000020 10 F -0.000125 0.010811 0.000001 -0.000001 0.000002 11 H 0.002416 0.001391 -0.000141 0.000431 0.001187 12 H 0.000161 0.006785 -0.000063 0.005405 0.000385 13 F 9.190474 -0.032503 0.000791 0.000657 0.002363 14 H -0.032503 0.632417 -0.004486 0.005592 0.001035 15 H 0.000791 -0.004486 0.549049 -0.030138 -0.026767 16 H 0.000657 0.005592 -0.030138 0.561886 -0.027517 17 H 0.002363 0.001035 -0.026767 -0.027517 0.580055 Mulliken charges: 1 1 C -0.473958 2 C 0.220544 3 C -0.315057 4 C 0.220551 5 C -0.473967 6 H 0.162642 7 H 0.154010 8 H 0.147419 9 H 0.140607 10 F -0.336650 11 H 0.142921 12 H 0.142940 13 F -0.336689 14 H 0.140606 15 H 0.162651 16 H 0.154019 17 H 0.147411 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009876 2 C 0.361150 3 C -0.029196 4 C 0.361158 5 C -0.009897 10 F -0.336650 13 F -0.336689 Electronic spatial extent (au): = 975.4981 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 2.0020 Z= 0.0002 Tot= 2.0020 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.2939 YY= -43.3271 ZZ= -43.1998 XY= 0.0004 XZ= 4.0483 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3131 YY= -0.7202 ZZ= -0.5929 XY= 0.0004 XZ= 4.0483 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0020 YYY= -13.1123 ZZZ= 0.0005 XYY= -0.0005 XXY= -2.1082 XXZ= -0.0006 XZZ= -0.0004 YZZ= -1.8224 YYZ= -0.0003 XYZ= -4.0232 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -854.4862 YYYY= -187.6965 ZZZZ= -137.2221 XXXY= 0.0007 XXXZ= -12.6682 YYYX= 0.0008 YYYZ= -0.0020 ZZZX= -17.5491 ZZZY= -0.0004 XXYY= -179.0449 XXZZ= -171.6836 YYZZ= -51.3849 XXYZ= -0.0026 YYXZ= -4.6264 ZZXY= -0.0004 N-N= 3.313137287669D+02 E-N=-1.593562486945D+03 KE= 3.930352741372D+02 B after Tr= -0.043372 -0.036457 -0.007961 Rot= 0.999977 0.005814 -0.002336 -0.002717 Ang= 0.78 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 H,5,B5,4,A4,3,D3,0 H,5,B6,4,A5,3,D4,0 H,5,B7,4,A6,3,D5,0 H,4,B8,3,A7,2,D6,0 F,4,B9,3,A8,2,D7,0 H,3,B10,2,A9,1,D8,0 H,3,B11,2,A10,1,D9,0 F,2,B12,1,A11,3,D10,0 H,2,B13,1,A12,3,D11,0 H,1,B14,2,A13,3,D12,0 H,1,B15,2,A14,3,D13,0 H,1,B16,2,A15,3,D14,0 Variables: B1=1.51908441 B2=1.52505962 B3=1.52508815 B4=1.51911386 B5=1.0944502 B6=1.09574421 B7=1.09562344 B8=1.0960127 B9=1.40771839 B10=1.09786426 B11=1.09782553 B12=1.40780127 B13=1.09604384 B14=1.09443886 B15=1.09573014 B16=1.09563719 A1=114.10738121 A2=112.68673793 A3=114.10605421 A4=110.20731983 A5=110.57509287 A6=110.74627766 A7=109.33775487 A8=107.66127668 A9=109.29333366 A10=108.96176791 A11=108.07560375 A12=110.74941065 A13=110.20973112 A14=110.58308867 A15=110.732383 D1=-179.57792419 D2=-179.57474021 D3=-176.64567779 D4=-56.86749039 D5=63.43275303 D6=-54.94018195 D7=60.47880616 D8=-58.28260422 D9=58.92366864 D10=119.70846496 D11=-123.88941609 D12=-176.63915366 D13=-56.85333377 D14=63.44571074 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\C5H10F2\BESSELMAN\17-Jan-202 0\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C5H10F2 S,S 2,4-dif luoropentane\\0,1\C,-0.0258104322,0.0238030278,0.0073293622\C,0.051538 8617,0.0123730681,1.5244001831\C,1.4725395209,-0.0434303764,2.07526309 12\C,1.5120648408,-0.0638719686,3.5997019245\C,2.9138076345,-0.1091257 104,4.1834622779\H,2.8667986726,-0.1818451951,5.2744816485\H,3.4615438 01,-0.9785106079,3.8029226922\H,3.4728349942,0.7959219601,3.921226023\ H,0.9570737554,0.7974580363,3.9887255133\F,0.8226468607,-1.2135276803, 4.0294293544\H,1.974611952,-0.9419646201,1.6933397842\H,2.0314305762,0 .8277776008,1.7093965383\F,-0.5450839507,1.1950364908,2.0011106395\H,- 0.5305891427,-0.8197941307,1.9366341565\H,-1.0660880672,0.1244651982,- 0.3174567174\H,0.5461694879,0.8643627193,-0.4012326521\H,0.3776475011, -0.9060505274,-0.4086212415\\Version=ES64L-G16RevC.01\State=1-A\HF=-39 6.2407186\RMSD=9.499e-09\RMSF=1.866e-05\Dipole=0.6436473,-0.0165842,-0 .4536835\Quadrupole=0.3608019,-1.479309,1.1185071,1.4534296,1.2190807, 2.095824\PG=C01 [X(C5H10F2)]\\@ The archive entry for this job was punched. IF IT HAPPENS, IT MUST BE POSSIBLE. -- THE UNNAMED LAW FROM PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 10 minutes 34.6 seconds. Elapsed time: 0 days 0 hours 10 minutes 34.5 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Fri Jan 17 12:04:01 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=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=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/442736/Gau-2612.chk" ------------------------------- C5H10F2 S,S 2,4-difluoropentane ------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0258104322,0.0238030278,0.0073293622 C,0,0.0515388617,0.0123730681,1.5244001831 C,0,1.4725395209,-0.0434303764,2.0752630912 C,0,1.5120648408,-0.0638719686,3.5997019245 C,0,2.9138076345,-0.1091257104,4.1834622779 H,0,2.8667986726,-0.1818451951,5.2744816485 H,0,3.461543801,-0.9785106079,3.8029226922 H,0,3.4728349942,0.7959219601,3.921226023 H,0,0.9570737554,0.7974580363,3.9887255133 F,0,0.8226468607,-1.2135276803,4.0294293544 H,0,1.974611952,-0.9419646201,1.6933397842 H,0,2.0314305762,0.8277776008,1.7093965383 F,0,-0.5450839507,1.1950364908,2.0011106395 H,0,-0.5305891427,-0.8197941307,1.9366341565 H,0,-1.0660880672,0.1244651982,-0.3174567174 H,0,0.5461694879,0.8643627193,-0.4012326521 H,0,0.3776475011,-0.9060505274,-0.4086212415 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5191 calculate D2E/DX2 analytically ! ! R2 R(1,15) 1.0944 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.0957 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.0956 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5251 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.4078 calculate D2E/DX2 analytically ! ! R7 R(2,14) 1.096 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5251 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0979 calculate D2E/DX2 analytically ! ! R10 R(3,12) 1.0978 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5191 calculate D2E/DX2 analytically ! ! R12 R(4,9) 1.096 calculate D2E/DX2 analytically ! ! R13 R(4,10) 1.4077 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.0945 calculate D2E/DX2 analytically ! ! R15 R(5,7) 1.0957 calculate D2E/DX2 analytically ! ! R16 R(5,8) 1.0956 calculate D2E/DX2 analytically ! ! A1 A(2,1,15) 110.2097 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 110.5831 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 110.7324 calculate D2E/DX2 analytically ! ! A4 A(15,1,16) 108.3588 calculate D2E/DX2 analytically ! ! A5 A(15,1,17) 108.3858 calculate D2E/DX2 analytically ! ! A6 A(16,1,17) 108.4977 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 114.1074 calculate D2E/DX2 analytically ! ! A8 A(1,2,13) 108.0756 calculate D2E/DX2 analytically ! ! A9 A(1,2,14) 110.7494 calculate D2E/DX2 analytically ! ! A10 A(3,2,13) 107.6564 calculate D2E/DX2 analytically ! ! A11 A(3,2,14) 109.3442 calculate D2E/DX2 analytically ! ! A12 A(13,2,14) 106.5816 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 112.6867 calculate D2E/DX2 analytically ! ! A14 A(2,3,11) 109.2933 calculate D2E/DX2 analytically ! ! A15 A(2,3,12) 108.9618 calculate D2E/DX2 analytically ! ! A16 A(4,3,11) 108.96 calculate D2E/DX2 analytically ! ! A17 A(4,3,12) 109.3031 calculate D2E/DX2 analytically ! ! A18 A(11,3,12) 107.5022 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 114.1061 calculate D2E/DX2 analytically ! ! A20 A(3,4,9) 109.3378 calculate D2E/DX2 analytically ! ! A21 A(3,4,10) 107.6613 calculate D2E/DX2 analytically ! ! A22 A(5,4,9) 110.7483 calculate D2E/DX2 analytically ! ! A23 A(5,4,10) 108.0754 calculate D2E/DX2 analytically ! ! A24 A(9,4,10) 106.5867 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 110.2073 calculate D2E/DX2 analytically ! ! A26 A(4,5,7) 110.5751 calculate D2E/DX2 analytically ! ! A27 A(4,5,8) 110.7463 calculate D2E/DX2 analytically ! ! A28 A(6,5,7) 108.358 calculate D2E/DX2 analytically ! ! A29 A(6,5,8) 108.385 calculate D2E/DX2 analytically ! ! A30 A(7,5,8) 108.4956 calculate D2E/DX2 analytically ! ! D1 D(15,1,2,3) -176.6392 calculate D2E/DX2 analytically ! ! D2 D(15,1,2,13) -56.9307 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,14) 59.4714 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,3) -56.8533 calculate D2E/DX2 analytically ! ! D5 D(16,1,2,13) 62.8551 calculate D2E/DX2 analytically ! ! D6 D(16,1,2,14) 179.2573 calculate D2E/DX2 analytically ! ! D7 D(17,1,2,3) 63.4457 calculate D2E/DX2 analytically ! ! D8 D(17,1,2,13) -176.8458 calculate D2E/DX2 analytically ! ! D9 D(17,1,2,14) -60.4437 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) -179.5779 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,11) -58.2826 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,12) 58.9237 calculate D2E/DX2 analytically ! ! D13 D(13,2,3,4) 60.4779 calculate D2E/DX2 analytically ! ! D14 D(13,2,3,11) -178.2268 calculate D2E/DX2 analytically ! ! D15 D(13,2,3,12) -61.0205 calculate D2E/DX2 analytically ! ! D16 D(14,2,3,4) -54.9358 calculate D2E/DX2 analytically ! ! D17 D(14,2,3,11) 66.3595 calculate D2E/DX2 analytically ! ! D18 D(14,2,3,12) -176.4342 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) -179.5747 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,9) -54.9402 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,10) 60.4788 calculate D2E/DX2 analytically ! ! D22 D(11,3,4,5) 58.9405 calculate D2E/DX2 analytically ! ! D23 D(11,3,4,9) -176.425 calculate D2E/DX2 analytically ! ! D24 D(11,3,4,10) -61.006 calculate D2E/DX2 analytically ! ! D25 D(12,3,4,5) -58.2703 calculate D2E/DX2 analytically ! ! D26 D(12,3,4,9) 66.3642 calculate D2E/DX2 analytically ! ! D27 D(12,3,4,10) -178.2168 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) -176.6457 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,7) -56.8675 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,8) 63.4328 calculate D2E/DX2 analytically ! ! D31 D(9,4,5,6) 59.4754 calculate D2E/DX2 analytically ! ! D32 D(9,4,5,7) 179.2536 calculate D2E/DX2 analytically ! ! D33 D(9,4,5,8) -60.4462 calculate D2E/DX2 analytically ! ! D34 D(10,4,5,6) -56.932 calculate D2E/DX2 analytically ! ! D35 D(10,4,5,7) 62.8462 calculate D2E/DX2 analytically ! ! D36 D(10,4,5,8) -176.8536 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 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 6 0 -0.025810 0.023803 0.007329 2 6 0 0.051539 0.012373 1.524400 3 6 0 1.472540 -0.043430 2.075263 4 6 0 1.512065 -0.063872 3.599702 5 6 0 2.913808 -0.109126 4.183462 6 1 0 2.866799 -0.181845 5.274482 7 1 0 3.461544 -0.978511 3.802923 8 1 0 3.472835 0.795922 3.921226 9 1 0 0.957074 0.797458 3.988726 10 9 0 0.822647 -1.213528 4.029429 11 1 0 1.974612 -0.941965 1.693340 12 1 0 2.031431 0.827778 1.709397 13 9 0 -0.545084 1.195036 2.001111 14 1 0 -0.530589 -0.819794 1.936634 15 1 0 -1.066088 0.124465 -0.317457 16 1 0 0.546169 0.864363 -0.401233 17 1 0 0.377648 -0.906051 -0.408621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519084 0.000000 3 C 2.554589 1.525060 0.000000 4 C 3.908694 2.538863 1.525088 0.000000 5 C 5.108729 3.908703 2.554618 1.519114 0.000000 6 H 6.012684 4.693242 3.492580 2.157338 1.094450 7 H 5.250981 4.219200 2.795590 2.162945 1.095744 8 H 5.306154 4.250175 2.848381 2.165004 1.095623 9 H 4.173262 2.740301 2.152705 1.096013 2.165323 10 F 4.292803 2.893546 2.368597 1.407718 2.369891 11 H 2.788732 2.153488 1.097864 2.149235 2.788623 12 H 2.788485 2.149204 1.097826 2.153610 2.788795 13 F 2.369936 1.407801 2.368566 2.893476 4.292718 14 H 2.165335 1.096044 2.152785 2.740374 4.173387 15 H 1.094439 2.157334 3.492553 4.693237 6.012687 16 H 1.095730 2.163009 2.795582 4.219248 5.250983 17 H 1.095637 2.164814 2.848260 4.250038 5.306075 6 7 8 9 10 6 H 0.000000 7 H 1.775918 0.000000 8 H 1.776122 1.778408 0.000000 9 H 2.501850 3.075867 2.516667 0.000000 10 F 2.606354 2.659006 3.327626 2.015885 0.000000 11 H 3.768071 2.581209 3.198187 3.054467 2.618794 12 H 3.798290 3.112997 2.640237 2.520020 3.318228 13 F 4.924602 4.901418 4.470996 2.522927 3.433067 14 H 4.805252 4.409688 4.751479 3.006613 2.523106 15 H 6.843332 6.220413 6.246528 4.805134 4.924730 16 H 6.220418 5.437877 5.220508 4.409654 4.901513 17 H 6.246439 5.220418 5.587886 4.751246 4.470890 11 12 13 14 15 11 H 0.000000 12 H 1.770727 0.000000 13 F 3.318187 2.618855 0.000000 14 H 2.519950 3.054517 2.015914 0.000000 15 H 3.798214 3.767944 2.606400 2.501861 0.000000 16 H 3.112957 2.581103 2.659217 3.075941 1.775906 17 H 2.640043 3.197993 3.327583 2.516457 1.776132 16 17 16 H 0.000000 17 H 1.778431 0.000000 Stoichiometry C5H10F2 Framework group C1[X(C5H10F2)] 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 6 0 2.522294 0.667046 0.403561 2 6 0 1.254293 -0.143220 0.195572 3 6 0 0.000025 0.701984 -0.000004 4 6 0 -1.254268 -0.143248 -0.195516 5 6 0 -2.522261 0.667051 -0.403646 6 1 0 -3.388206 0.001813 -0.477249 7 1 0 -2.683711 1.352063 0.436203 8 1 0 -2.459586 1.255967 -1.325406 9 1 0 -1.097047 -0.838906 -1.027733 10 9 0 -1.423384 -0.930059 0.959473 11 1 0 -0.139949 1.351086 0.874285 12 1 0 0.140061 1.351181 -0.874163 13 9 0 1.423305 -0.930137 -0.959461 14 1 0 1.097150 -0.838930 1.027802 15 1 0 3.388253 0.001838 0.477106 16 1 0 2.683733 1.352171 -0.436180 17 1 0 2.459516 1.255810 1.325427 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6518049 1.3748214 1.3244039 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.3137287669 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 3.05D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/442736/Gau-2612.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=32013283. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -396.240718629 A.U. after 1 cycles NFock= 1 Conv=0.25D-08 -V/T= 2.0082 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 125 NBasis= 125 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 125 NOA= 29 NOB= 29 NVA= 96 NVB= 96 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=32020336. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 5.16D-15 1.85D-09 XBig12= 3.13D+01 1.92D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 5.16D-15 1.85D-09 XBig12= 2.17D+00 2.04D-01. 51 vectors produced by pass 2 Test12= 5.16D-15 1.85D-09 XBig12= 2.74D-02 2.06D-02. 51 vectors produced by pass 3 Test12= 5.16D-15 1.85D-09 XBig12= 6.22D-05 9.49D-04. 51 vectors produced by pass 4 Test12= 5.16D-15 1.85D-09 XBig12= 4.92D-08 3.20D-05. 19 vectors produced by pass 5 Test12= 5.16D-15 1.85D-09 XBig12= 3.09D-11 8.74D-07. 3 vectors produced by pass 6 Test12= 5.16D-15 1.85D-09 XBig12= 1.33D-14 2.13D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 277 with 54 vectors. Isotropic polarizability for W= 0.000000 54.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -24.66310 -24.66307 -10.25962 -10.25962 -10.19149 Alpha occ. eigenvalues -- -10.18383 -10.18382 -1.16911 -1.16581 -0.80624 Alpha occ. eigenvalues -- -0.75994 -0.69936 -0.61164 -0.58764 -0.51162 Alpha occ. eigenvalues -- -0.48863 -0.47990 -0.46081 -0.43152 -0.42271 Alpha occ. eigenvalues -- -0.39875 -0.39861 -0.39032 -0.38389 -0.37732 Alpha occ. eigenvalues -- -0.33658 -0.32946 -0.31250 -0.31026 Alpha virt. eigenvalues -- 0.09258 0.10417 0.11186 0.11533 0.13573 Alpha virt. eigenvalues -- 0.15292 0.16844 0.17259 0.18042 0.18142 Alpha virt. eigenvalues -- 0.19067 0.21317 0.23416 0.24760 0.25856 Alpha virt. eigenvalues -- 0.27208 0.49650 0.50558 0.52397 0.55686 Alpha virt. eigenvalues -- 0.56464 0.58198 0.58601 0.62036 0.65163 Alpha virt. eigenvalues -- 0.66089 0.69563 0.70994 0.76212 0.78685 Alpha virt. eigenvalues -- 0.82569 0.86156 0.87861 0.88426 0.89794 Alpha virt. eigenvalues -- 0.91339 0.91471 0.94125 0.94768 0.95589 Alpha virt. eigenvalues -- 0.97300 1.03146 1.13807 1.14665 1.26256 Alpha virt. eigenvalues -- 1.28888 1.29448 1.32955 1.37607 1.38083 Alpha virt. eigenvalues -- 1.42560 1.43526 1.45523 1.49237 1.62506 Alpha virt. eigenvalues -- 1.66929 1.74415 1.77871 1.80907 1.81200 Alpha virt. eigenvalues -- 1.82101 1.85804 1.89776 1.92143 1.93274 Alpha virt. eigenvalues -- 1.94638 1.95460 2.00219 2.01794 2.09377 Alpha virt. eigenvalues -- 2.10044 2.14428 2.17074 2.21302 2.21601 Alpha virt. eigenvalues -- 2.22325 2.22896 2.25844 2.37017 2.44868 Alpha virt. eigenvalues -- 2.47363 2.57075 2.57856 2.62596 2.62950 Alpha virt. eigenvalues -- 2.76098 2.80201 3.04167 3.05939 4.09920 Alpha virt. eigenvalues -- 4.14040 4.26367 4.34927 4.36706 4.51261 Alpha virt. eigenvalues -- 4.58421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.179462 0.359209 -0.047531 0.005076 -0.000084 0.000002 2 C 0.359209 4.628259 0.344678 -0.020865 0.005076 -0.000114 3 C -0.047531 0.344678 5.272127 0.344680 -0.047529 0.005155 4 C 0.005076 -0.020865 0.344680 4.628216 0.359210 -0.024950 5 C -0.000084 0.005076 -0.047529 0.359210 5.179474 0.369011 6 H 0.000002 -0.000114 0.005155 -0.024950 0.369011 0.549065 7 H -0.000004 -0.000080 -0.009601 -0.025855 0.365175 -0.030136 8 H -0.000003 -0.000196 -0.000324 -0.021481 0.343891 -0.026770 9 H 0.000315 -0.010404 -0.061344 0.365752 -0.056778 -0.004486 10 F 0.000150 0.000541 -0.041329 0.236648 -0.034344 0.000791 11 H -0.001395 -0.027254 0.331748 -0.029482 -0.008198 -0.000063 12 H -0.008201 -0.029482 0.331763 -0.027245 -0.001395 -0.000141 13 F -0.034341 0.236625 -0.041333 0.000538 0.000150 0.000001 14 H -0.056777 0.365753 -0.061331 -0.010402 0.000315 -0.000004 15 H 0.369013 -0.024948 0.005155 -0.000114 0.000002 -0.000000 16 H 0.365185 -0.025850 -0.009601 -0.000079 -0.000004 0.000000 17 H 0.343882 -0.021490 -0.000325 -0.000196 -0.000003 -0.000000 7 8 9 10 11 12 1 C -0.000004 -0.000003 0.000315 0.000150 -0.001395 -0.008201 2 C -0.000080 -0.000196 -0.010404 0.000541 -0.027254 -0.029482 3 C -0.009601 -0.000324 -0.061344 -0.041329 0.331748 0.331763 4 C -0.025855 -0.021481 0.365752 0.236648 -0.029482 -0.027245 5 C 0.365175 0.343891 -0.056778 -0.034344 -0.008198 -0.001395 6 H -0.030136 -0.026770 -0.004486 0.000791 -0.000063 -0.000141 7 H 0.561909 -0.027519 0.005594 0.000658 0.005404 0.000431 8 H -0.027519 0.580033 0.001036 0.002362 0.000385 0.001186 9 H 0.005594 0.001036 0.632424 -0.032504 0.006786 0.001391 10 F 0.000658 0.002362 -0.032504 9.190412 0.000162 0.002415 11 H 0.005404 0.000385 0.006786 0.000162 0.602247 -0.028543 12 H 0.000431 0.001186 0.001391 0.002415 -0.028543 0.602206 13 F -0.000001 0.000002 0.010817 -0.000125 0.002416 0.000161 14 H 0.000015 -0.000020 0.000803 0.010811 0.001391 0.006785 15 H 0.000000 -0.000000 -0.000004 0.000001 -0.000141 -0.000063 16 H 0.000000 0.000000 0.000015 -0.000001 0.000431 0.005405 17 H 0.000000 0.000000 -0.000020 0.000002 0.001187 0.000385 13 14 15 16 17 1 C -0.034341 -0.056777 0.369013 0.365185 0.343882 2 C 0.236625 0.365753 -0.024948 -0.025850 -0.021490 3 C -0.041333 -0.061331 0.005155 -0.009601 -0.000325 4 C 0.000538 -0.010402 -0.000114 -0.000079 -0.000196 5 C 0.000150 0.000315 0.000002 -0.000004 -0.000003 6 H 0.000001 -0.000004 -0.000000 0.000000 -0.000000 7 H -0.000001 0.000015 0.000000 0.000000 0.000000 8 H 0.000002 -0.000020 -0.000000 0.000000 0.000000 9 H 0.010817 0.000803 -0.000004 0.000015 -0.000020 10 F -0.000125 0.010811 0.000001 -0.000001 0.000002 11 H 0.002416 0.001391 -0.000141 0.000431 0.001187 12 H 0.000161 0.006785 -0.000063 0.005405 0.000385 13 F 9.190474 -0.032503 0.000791 0.000657 0.002363 14 H -0.032503 0.632417 -0.004486 0.005592 0.001035 15 H 0.000791 -0.004486 0.549049 -0.030138 -0.026767 16 H 0.000657 0.005592 -0.030138 0.561885 -0.027517 17 H 0.002363 0.001035 -0.026767 -0.027517 0.580054 Mulliken charges: 1 1 C -0.473958 2 C 0.220544 3 C -0.315057 4 C 0.220552 5 C -0.473967 6 H 0.162641 7 H 0.154010 8 H 0.147419 9 H 0.140607 10 F -0.336650 11 H 0.142921 12 H 0.142940 13 F -0.336689 14 H 0.140606 15 H 0.162651 16 H 0.154019 17 H 0.147411 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009876 2 C 0.361149 3 C -0.029196 4 C 0.361158 5 C -0.009897 10 F -0.336650 13 F -0.336689 APT charges: 1 1 C 0.013587 2 C 0.610292 3 C -0.019662 4 C 0.610311 5 C 0.013600 6 H -0.018277 7 H -0.012214 8 H -0.004088 9 H -0.050588 10 F -0.508892 11 H -0.020010 12 H -0.019986 13 F -0.508926 14 H -0.050594 15 H -0.018260 16 H -0.012197 17 H -0.004096 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.020966 2 C 0.559698 3 C -0.059658 4 C 0.559723 5 C -0.020978 10 F -0.508892 13 F -0.508926 Electronic spatial extent (au): = 975.4981 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 2.0020 Z= 0.0002 Tot= 2.0020 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.2939 YY= -43.3271 ZZ= -43.1998 XY= 0.0004 XZ= 4.0483 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3131 YY= -0.7202 ZZ= -0.5929 XY= 0.0004 XZ= 4.0483 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0020 YYY= -13.1123 ZZZ= 0.0005 XYY= -0.0005 XXY= -2.1082 XXZ= -0.0006 XZZ= -0.0004 YZZ= -1.8224 YYZ= -0.0003 XYZ= -4.0232 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -854.4863 YYYY= -187.6965 ZZZZ= -137.2221 XXXY= 0.0007 XXXZ= -12.6682 YYYX= 0.0008 YYYZ= -0.0020 ZZZX= -17.5491 ZZZY= -0.0004 XXYY= -179.0449 XXZZ= -171.6836 YYZZ= -51.3849 XXYZ= -0.0026 YYXZ= -4.6264 ZZXY= -0.0004 N-N= 3.313137287669D+02 E-N=-1.593562484696D+03 KE= 3.930352733087D+02 Exact polarizability: 63.081 0.000 50.570 1.976 0.000 50.566 Approx polarizability: 70.670 0.000 71.343 -0.673 0.001 74.861 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.2434 -0.0011 0.0005 0.0008 3.3937 4.6595 Low frequencies --- 64.9062 113.0128 158.1800 Diagonal vibrational polarizability: 11.9467195 15.4104472 3.4183488 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 -- 64.9061 113.0125 158.1800 Red. masses -- 4.7217 2.9387 4.1434 Frc consts -- 0.0117 0.0221 0.0611 IR Inten -- 1.8627 3.6390 0.1075 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.09 0.14 0.08 0.03 -0.16 -0.07 0.18 -0.07 2 6 0.01 -0.07 -0.08 0.05 0.02 0.05 0.08 -0.06 -0.03 3 6 -0.00 -0.06 0.00 0.01 -0.00 0.23 -0.00 -0.17 -0.00 4 6 -0.01 -0.07 0.08 0.05 -0.02 0.05 -0.08 -0.06 0.03 5 6 0.02 -0.09 -0.14 0.08 -0.03 -0.16 0.07 0.18 0.07 6 1 0.01 -0.09 -0.02 0.10 -0.04 -0.29 -0.07 0.36 0.09 7 1 0.00 0.11 -0.30 -0.07 -0.02 -0.20 0.23 0.20 0.09 8 1 0.06 -0.30 -0.27 0.22 -0.05 -0.16 0.16 0.19 0.08 9 1 0.02 -0.23 0.22 0.19 0.00 0.06 -0.19 -0.07 0.01 10 9 -0.08 0.15 0.22 -0.11 -0.04 0.01 -0.21 -0.05 0.01 11 1 0.03 -0.07 0.01 -0.02 -0.18 0.36 0.04 -0.16 -0.00 12 1 -0.03 -0.07 -0.01 -0.02 0.18 0.36 -0.04 -0.16 0.00 13 9 0.08 0.15 -0.22 -0.11 0.04 0.01 0.21 -0.05 -0.01 14 1 -0.02 -0.23 -0.22 0.19 -0.00 0.06 0.19 -0.07 -0.01 15 1 -0.01 -0.09 0.02 0.10 0.04 -0.29 0.07 0.36 -0.09 16 1 -0.00 0.11 0.30 -0.07 0.02 -0.20 -0.23 0.20 -0.09 17 1 -0.06 -0.30 0.27 0.22 0.05 -0.16 -0.16 0.19 -0.08 4 5 6 A A A Frequencies -- 235.5801 235.8854 293.6546 Red. masses -- 1.0660 1.0502 3.3435 Frc consts -- 0.0349 0.0344 0.1699 IR Inten -- 0.0237 0.0235 0.0632 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 0.01 -0.01 0.00 -0.19 0.10 0.06 2 6 -0.00 0.00 0.01 -0.00 -0.00 0.00 -0.06 -0.06 -0.00 3 6 -0.00 0.00 0.00 -0.00 0.00 0.03 0.00 -0.05 0.00 4 6 0.00 0.00 -0.01 -0.00 0.00 0.00 0.06 -0.06 0.00 5 6 0.01 0.02 -0.00 0.01 0.01 0.00 0.19 0.10 -0.06 6 1 -0.04 0.03 0.40 -0.04 0.02 0.40 0.06 0.28 -0.20 7 1 0.21 0.31 -0.20 0.20 0.30 -0.20 0.24 0.10 -0.06 8 1 -0.15 -0.30 -0.21 -0.15 -0.30 -0.21 0.43 0.13 -0.02 9 1 -0.01 0.01 -0.02 -0.01 0.01 -0.01 0.04 -0.08 0.02 10 9 0.02 -0.02 -0.03 -0.00 -0.02 -0.01 0.16 -0.03 0.04 11 1 -0.01 0.00 -0.00 -0.01 -0.05 0.06 -0.03 -0.05 -0.00 12 1 0.01 0.00 0.00 -0.01 0.05 0.06 0.03 -0.05 0.00 13 9 -0.02 -0.02 0.03 -0.00 0.02 -0.02 -0.16 -0.03 -0.04 14 1 0.01 0.01 0.02 -0.01 -0.01 -0.01 -0.04 -0.08 -0.02 15 1 0.04 0.03 -0.40 -0.04 -0.02 0.40 -0.06 0.28 0.20 16 1 -0.21 0.31 0.20 0.20 -0.31 -0.20 -0.24 0.10 0.06 17 1 0.15 -0.30 0.21 -0.15 0.31 -0.21 -0.43 0.13 0.02 7 8 9 A A A Frequencies -- 339.2274 414.2463 458.5980 Red. masses -- 2.6063 3.2556 3.0836 Frc consts -- 0.1767 0.3292 0.3821 IR Inten -- 1.2992 16.9826 7.0679 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.05 -0.01 -0.05 -0.11 -0.10 -0.07 -0.06 -0.07 2 6 0.01 -0.13 -0.03 -0.11 0.00 0.03 -0.05 -0.08 0.17 3 6 0.04 0.00 0.14 -0.14 -0.00 0.05 0.00 -0.11 -0.00 4 6 0.01 0.13 -0.03 -0.11 -0.00 0.03 0.05 -0.08 -0.17 5 6 -0.11 -0.05 -0.01 -0.05 0.11 -0.10 0.07 -0.06 0.07 6 1 0.03 -0.23 0.03 -0.16 0.27 -0.27 0.04 -0.03 0.23 7 1 -0.23 -0.08 -0.00 -0.10 0.21 -0.18 0.32 -0.20 0.24 8 1 -0.27 -0.05 -0.02 0.25 0.05 -0.12 -0.18 0.10 0.16 9 1 0.05 0.16 -0.05 -0.15 0.01 0.01 0.02 -0.16 -0.11 10 9 0.07 0.11 -0.04 0.17 -0.05 0.05 -0.00 0.15 -0.04 11 1 0.10 -0.28 0.36 -0.15 -0.14 0.15 -0.22 -0.12 -0.03 12 1 0.10 0.28 0.36 -0.15 0.14 0.15 0.22 -0.12 0.03 13 9 0.07 -0.11 -0.04 0.17 0.05 0.05 0.00 0.15 0.04 14 1 0.05 -0.16 -0.05 -0.15 -0.01 0.01 -0.02 -0.16 0.11 15 1 0.03 0.23 0.03 -0.16 -0.27 -0.27 -0.04 -0.03 -0.23 16 1 -0.23 0.08 -0.00 -0.10 -0.21 -0.18 -0.32 -0.20 -0.24 17 1 -0.27 0.05 -0.02 0.25 -0.05 -0.12 0.18 0.10 -0.16 10 11 12 A A A Frequencies -- 488.0523 523.5353 843.5283 Red. masses -- 1.8133 3.8642 2.9013 Frc consts -- 0.2545 0.6240 1.2163 IR Inten -- 0.2787 0.9775 15.6429 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.03 -0.20 -0.09 -0.06 -0.08 -0.05 -0.04 2 6 0.01 -0.10 0.10 -0.16 0.05 -0.08 0.03 0.01 -0.08 3 6 0.10 0.00 -0.01 -0.00 0.21 0.00 0.23 -0.01 -0.14 4 6 0.01 0.10 0.10 0.16 0.05 0.08 0.03 -0.01 -0.07 5 6 -0.05 0.01 -0.03 0.20 -0.09 0.06 -0.08 0.05 -0.04 6 1 0.05 -0.11 -0.09 0.24 -0.16 0.14 -0.04 0.00 0.00 7 1 -0.27 0.09 -0.14 0.20 -0.09 0.07 -0.08 -0.00 0.01 8 1 -0.01 -0.10 -0.10 0.11 -0.10 0.06 -0.21 0.11 -0.01 9 1 0.02 0.17 0.05 0.36 0.09 0.09 -0.14 -0.14 0.02 10 9 -0.00 -0.06 -0.01 -0.11 -0.04 -0.01 -0.03 -0.09 0.10 11 1 0.24 0.39 -0.29 0.14 0.19 0.03 0.25 -0.47 0.21 12 1 0.24 -0.39 -0.29 -0.14 0.19 -0.03 0.24 0.46 0.21 13 9 -0.00 0.06 -0.01 0.11 -0.04 0.01 -0.03 0.09 0.11 14 1 0.02 -0.17 0.05 -0.36 0.09 -0.09 -0.13 0.15 0.02 15 1 0.05 0.11 -0.09 -0.24 -0.16 -0.14 -0.06 -0.02 0.01 16 1 -0.27 -0.09 -0.14 -0.20 -0.09 -0.07 -0.06 0.01 0.01 17 1 -0.01 0.10 -0.10 -0.11 -0.10 -0.06 -0.21 -0.12 -0.01 13 14 15 A A A Frequencies -- 844.0409 905.8151 934.6953 Red. masses -- 2.2058 1.4966 2.0141 Frc consts -- 0.9259 0.7235 1.0368 IR Inten -- 6.8217 1.7217 17.1806 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.01 0.05 -0.06 -0.04 -0.07 -0.02 0.09 0.06 2 6 0.01 -0.06 0.09 0.04 0.03 -0.04 -0.08 0.07 0.06 3 6 0.00 0.20 -0.00 -0.01 -0.00 0.12 0.00 -0.10 -0.00 4 6 -0.00 -0.06 -0.09 0.04 -0.03 -0.04 0.08 0.07 -0.06 5 6 -0.07 0.01 -0.05 -0.07 0.04 -0.07 0.02 0.09 -0.06 6 1 -0.29 0.27 0.08 -0.16 0.13 0.13 0.28 -0.27 0.12 7 1 0.31 -0.07 0.09 0.22 -0.11 0.11 -0.13 -0.10 0.07 8 1 -0.12 0.20 0.06 -0.30 0.24 0.05 -0.47 0.17 -0.04 9 1 0.20 -0.15 0.04 0.30 -0.05 0.03 0.05 0.02 -0.01 10 9 -0.01 -0.06 0.08 0.01 -0.01 0.02 -0.00 -0.06 0.08 11 1 -0.12 0.19 -0.01 0.04 0.30 -0.11 -0.03 -0.09 -0.01 12 1 0.14 0.21 0.02 0.04 -0.30 -0.11 0.03 -0.09 0.01 13 9 0.01 -0.06 -0.07 0.01 0.01 0.02 0.00 -0.06 -0.08 14 1 -0.21 -0.14 -0.04 0.30 0.05 0.03 -0.05 0.02 0.01 15 1 0.28 0.27 -0.08 -0.16 -0.13 0.13 -0.28 -0.27 -0.12 16 1 -0.32 -0.07 -0.09 0.22 0.11 0.11 0.13 -0.10 -0.07 17 1 0.11 0.19 -0.06 -0.30 -0.24 0.05 0.47 0.17 0.04 16 17 18 A A A Frequencies -- 974.2592 1033.8187 1073.8663 Red. masses -- 1.7255 1.7216 2.8001 Frc consts -- 0.9649 1.0841 1.9025 IR Inten -- 16.1777 11.7217 38.7616 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.07 0.03 0.05 0.02 0.06 -0.07 -0.11 0.02 2 6 -0.04 0.07 0.03 -0.06 -0.04 -0.11 0.11 0.17 0.10 3 6 0.13 0.00 0.03 0.00 -0.07 0.00 0.05 -0.00 -0.01 4 6 -0.04 -0.07 0.03 0.06 -0.04 0.11 0.11 -0.17 0.10 5 6 -0.07 -0.07 0.03 -0.05 0.02 -0.06 -0.07 0.11 0.02 6 1 -0.35 0.31 -0.08 -0.15 0.12 0.11 0.08 -0.08 -0.05 7 1 0.15 0.08 -0.05 0.16 -0.09 0.08 -0.43 0.14 -0.07 8 1 0.32 -0.07 0.05 -0.20 0.19 0.04 -0.19 -0.01 -0.06 9 1 0.05 -0.06 0.03 0.32 -0.03 0.15 -0.02 -0.22 0.11 10 9 -0.00 0.04 -0.05 0.02 0.03 -0.06 0.00 0.04 -0.07 11 1 0.31 0.00 0.06 0.40 -0.09 0.07 -0.30 -0.05 -0.02 12 1 0.31 -0.00 0.06 -0.40 -0.09 -0.07 -0.30 0.05 -0.02 13 9 -0.00 -0.04 -0.05 -0.02 0.03 0.06 0.00 -0.04 -0.07 14 1 0.05 0.06 0.03 -0.32 -0.03 -0.15 -0.02 0.22 0.11 15 1 -0.35 -0.31 -0.08 0.15 0.12 -0.11 0.08 0.08 -0.05 16 1 0.15 -0.08 -0.05 -0.16 -0.09 -0.08 -0.43 -0.14 -0.07 17 1 0.32 0.07 0.05 0.21 0.19 -0.04 -0.19 0.01 -0.06 19 20 21 A A A Frequencies -- 1158.1403 1165.1349 1167.0300 Red. masses -- 2.2579 2.2306 1.9483 Frc consts -- 1.7843 1.7841 1.5634 IR Inten -- 1.5482 35.7951 46.4815 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.06 0.09 0.02 0.02 -0.08 -0.07 0.03 0.04 2 6 0.17 0.09 -0.03 -0.03 -0.05 0.17 0.14 -0.08 0.00 3 6 0.00 -0.00 0.00 -0.02 -0.00 -0.13 -0.09 0.00 -0.11 4 6 -0.17 0.09 0.03 -0.03 0.05 0.17 0.14 0.08 0.00 5 6 0.09 -0.06 -0.09 0.02 -0.02 -0.08 -0.07 -0.03 0.04 6 1 0.07 -0.07 0.18 -0.03 0.02 0.19 -0.23 0.20 -0.09 7 1 0.39 -0.28 0.15 0.27 -0.20 0.12 0.02 0.15 -0.09 8 1 -0.11 0.13 0.04 -0.18 0.20 0.06 0.20 -0.03 0.04 9 1 -0.28 0.08 0.01 0.06 -0.11 0.33 0.38 0.14 0.00 10 9 0.02 -0.01 0.00 0.01 0.00 -0.05 -0.02 -0.01 0.02 11 1 0.18 0.05 -0.00 -0.01 -0.27 0.09 -0.30 -0.17 -0.01 12 1 -0.18 0.05 0.00 -0.01 0.27 0.09 -0.30 0.17 -0.01 13 9 -0.02 -0.01 -0.00 0.01 -0.00 -0.05 -0.02 0.01 0.02 14 1 0.28 0.08 -0.01 0.06 0.11 0.33 0.38 -0.14 0.00 15 1 -0.07 -0.07 -0.18 -0.03 -0.02 0.19 -0.23 -0.20 -0.09 16 1 -0.39 -0.28 -0.15 0.27 0.20 0.12 0.02 -0.15 -0.09 17 1 0.11 0.13 -0.04 -0.18 -0.20 0.06 0.20 0.03 0.04 22 23 24 A A A Frequencies -- 1180.3542 1278.5663 1319.3141 Red. masses -- 1.9894 1.3801 1.2876 Frc consts -- 1.6330 1.3292 1.3204 IR Inten -- 26.7807 2.8394 0.7350 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 0.02 0.02 -0.03 0.02 0.01 -0.04 0.03 2 6 0.03 -0.13 -0.07 -0.04 0.07 -0.08 -0.04 0.04 -0.01 3 6 -0.00 0.14 -0.00 -0.00 -0.05 -0.00 -0.10 -0.00 -0.06 4 6 -0.03 -0.13 0.07 0.04 0.07 0.08 -0.04 -0.04 -0.01 5 6 0.04 0.07 -0.02 -0.02 -0.03 -0.02 0.01 0.04 0.03 6 1 0.21 -0.18 0.07 -0.10 0.07 0.07 0.12 -0.09 -0.03 7 1 -0.21 -0.06 0.04 0.11 -0.02 0.00 -0.13 0.03 0.01 8 1 -0.26 0.04 -0.05 0.04 0.09 0.06 -0.01 -0.08 -0.05 9 1 -0.27 -0.32 0.19 -0.05 -0.13 0.24 0.49 -0.01 0.06 10 9 0.01 0.02 -0.05 -0.00 -0.01 -0.02 0.00 0.00 0.00 11 1 -0.15 0.14 -0.02 -0.59 -0.06 -0.10 0.43 -0.07 0.08 12 1 0.15 0.14 0.02 0.59 -0.06 0.10 0.43 0.07 0.08 13 9 -0.01 0.02 0.05 0.00 -0.01 0.02 0.00 -0.00 0.00 14 1 0.27 -0.32 -0.18 0.05 -0.13 -0.24 0.49 0.01 0.06 15 1 -0.21 -0.18 -0.07 0.10 0.07 -0.07 0.12 0.09 -0.03 16 1 0.21 -0.06 -0.04 -0.11 -0.02 -0.00 -0.13 -0.03 0.01 17 1 0.26 0.04 0.05 -0.04 0.09 -0.06 -0.01 0.08 -0.05 25 26 27 A A A Frequencies -- 1389.5745 1401.3290 1416.8193 Red. masses -- 1.3299 1.2236 1.2297 Frc consts -- 1.5130 1.4157 1.4544 IR Inten -- 0.1569 8.8645 19.4014 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.04 -0.03 -0.02 -0.00 0.03 -0.03 0.01 0.02 2 6 0.10 0.02 0.02 0.02 -0.06 -0.05 0.04 -0.06 -0.06 3 6 0.00 -0.03 0.00 -0.03 0.00 0.04 -0.00 0.01 -0.00 4 6 -0.10 0.02 -0.02 0.02 0.06 -0.05 -0.04 -0.06 0.06 5 6 0.00 0.04 0.03 -0.02 0.00 0.03 0.03 0.01 -0.02 6 1 0.15 -0.15 -0.01 0.05 -0.08 -0.06 -0.02 0.05 0.09 7 1 -0.01 -0.03 0.07 0.05 0.07 -0.02 -0.09 -0.09 0.04 8 1 0.11 -0.13 -0.07 0.12 -0.04 0.01 -0.09 0.01 -0.02 9 1 0.55 -0.16 0.25 -0.06 -0.51 0.43 0.23 0.45 -0.33 10 9 0.01 -0.00 -0.01 0.00 -0.01 -0.02 -0.00 0.01 0.01 11 1 -0.08 0.02 -0.05 0.03 0.07 -0.01 -0.30 -0.06 0.00 12 1 0.08 0.02 0.05 0.03 -0.07 -0.01 0.30 -0.06 -0.00 13 9 -0.01 -0.00 0.01 0.00 0.01 -0.02 0.00 0.01 -0.01 14 1 -0.55 -0.16 -0.25 -0.06 0.51 0.43 -0.23 0.45 0.33 15 1 -0.15 -0.15 0.01 0.06 0.08 -0.06 0.02 0.05 -0.09 16 1 0.01 -0.03 -0.07 0.05 -0.07 -0.02 0.09 -0.09 -0.04 17 1 -0.11 -0.13 0.07 0.12 0.04 0.01 0.09 0.01 0.02 28 29 30 A A A Frequencies -- 1435.8820 1442.4499 1443.9428 Red. masses -- 1.2950 1.3332 1.6689 Frc consts -- 1.5731 1.6344 2.0502 IR Inten -- 0.6359 13.7232 33.1205 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.05 -0.01 0.09 0.06 0.03 0.07 0.02 0.03 2 6 -0.04 0.01 -0.00 -0.04 -0.02 -0.02 -0.11 -0.02 -0.03 3 6 0.09 -0.00 0.00 -0.00 0.01 -0.00 0.14 0.00 0.01 4 6 -0.04 -0.01 -0.00 0.04 -0.03 0.02 -0.11 0.02 -0.03 5 6 -0.06 0.05 -0.01 -0.09 0.06 -0.03 0.07 -0.02 0.03 6 1 0.18 -0.27 0.07 0.18 -0.30 0.12 -0.08 0.18 -0.10 7 1 0.23 -0.15 0.20 0.29 -0.15 0.20 -0.21 0.04 -0.08 8 1 0.33 -0.17 -0.11 0.39 -0.11 -0.09 -0.25 -0.03 0.00 9 1 0.21 0.05 -0.01 -0.11 0.08 -0.11 0.38 -0.06 0.14 10 9 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 11 1 -0.25 -0.02 -0.04 -0.01 -0.01 0.01 -0.37 -0.01 -0.07 12 1 -0.25 0.02 -0.04 0.02 -0.01 -0.01 -0.37 0.01 -0.07 13 9 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.00 0.00 14 1 0.21 -0.05 -0.01 0.11 0.08 0.11 0.38 0.06 0.14 15 1 0.18 0.27 0.07 -0.18 -0.30 -0.12 -0.08 -0.19 -0.10 16 1 0.23 0.15 0.21 -0.29 -0.15 -0.20 -0.21 -0.05 -0.08 17 1 0.33 0.17 -0.11 -0.39 -0.11 0.09 -0.25 0.03 0.00 31 32 33 A A A Frequencies -- 1489.8861 1515.0348 1515.9936 Red. masses -- 1.0991 1.0575 1.0478 Frc consts -- 1.4374 1.4302 1.4188 IR Inten -- 1.4537 3.0331 2.9988 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 0.00 0.01 -0.03 0.01 0.01 -0.03 0.02 2 6 -0.02 -0.01 -0.01 0.02 -0.01 0.01 0.02 -0.02 0.01 3 6 0.00 -0.09 0.00 -0.02 -0.00 -0.00 0.00 -0.01 0.00 4 6 0.02 -0.01 0.01 0.02 0.01 0.01 -0.02 -0.02 -0.01 5 6 0.00 0.01 -0.00 0.01 0.03 0.01 -0.01 -0.03 -0.02 6 1 -0.04 0.06 0.01 -0.11 0.20 -0.24 0.10 -0.19 0.26 7 1 -0.03 -0.07 0.05 0.05 -0.26 0.24 -0.07 0.25 -0.24 8 1 -0.01 -0.06 -0.04 -0.18 -0.38 -0.26 0.19 0.38 0.26 9 1 -0.01 0.05 -0.04 -0.09 -0.01 0.02 0.06 0.02 -0.03 10 9 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 11 1 0.05 0.53 -0.44 0.04 0.00 0.01 0.02 0.09 -0.06 12 1 -0.05 0.53 0.44 0.04 -0.00 0.01 -0.02 0.09 0.06 13 9 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 14 1 0.01 0.05 0.04 -0.09 0.02 0.02 -0.06 0.02 0.03 15 1 0.04 0.06 -0.01 -0.11 -0.20 -0.24 -0.10 -0.19 -0.26 16 1 0.03 -0.07 -0.05 0.05 0.26 0.25 0.07 0.24 0.24 17 1 0.01 -0.06 0.04 -0.18 0.38 -0.26 -0.19 0.38 -0.26 34 35 36 A A A Frequencies -- 1527.9530 1530.6412 3046.1141 Red. masses -- 1.0508 1.0562 1.0571 Frc consts -- 1.4454 1.4579 5.7790 IR Inten -- 6.3420 0.1024 4.4070 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.03 -0.02 0.01 0.03 0.01 0.01 0.00 2 6 0.01 -0.01 -0.02 -0.01 0.02 0.02 -0.00 0.00 -0.00 3 6 -0.01 -0.00 0.01 -0.00 0.00 0.00 0.00 -0.06 -0.00 4 6 0.01 0.01 -0.02 0.01 0.02 -0.02 0.00 0.00 0.00 5 6 0.02 0.01 -0.03 0.02 0.01 -0.03 -0.01 0.01 -0.00 6 1 -0.14 0.15 0.43 -0.15 0.16 0.41 0.09 0.07 0.01 7 1 -0.38 -0.23 0.10 -0.37 -0.24 0.11 0.02 -0.08 -0.11 8 1 0.23 -0.05 -0.04 0.23 -0.06 -0.05 -0.01 -0.08 0.13 9 1 -0.00 -0.06 0.04 -0.02 -0.08 0.05 0.01 -0.05 -0.06 10 9 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 11 1 0.01 0.01 -0.00 0.06 -0.05 0.05 -0.09 0.38 0.54 12 1 0.01 -0.01 -0.00 -0.06 -0.05 -0.05 0.09 0.38 -0.53 13 9 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 14 1 -0.00 0.06 0.04 0.02 -0.08 -0.05 -0.01 -0.05 0.05 15 1 -0.14 -0.15 0.43 0.14 0.16 -0.41 -0.09 0.07 -0.01 16 1 -0.38 0.23 0.10 0.37 -0.24 -0.11 -0.02 -0.08 0.11 17 1 0.23 0.05 -0.04 -0.23 -0.06 0.05 0.01 -0.08 -0.13 37 38 39 A A A Frequencies -- 3056.0210 3057.7233 3070.1138 Red. masses -- 1.0358 1.0386 1.0878 Frc consts -- 5.6993 5.7211 6.0410 IR Inten -- 18.0293 13.4961 5.6763 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.00 0.03 0.02 0.00 0.00 -0.00 0.01 2 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.03 -0.04 3 6 -0.00 0.00 0.00 -0.00 0.02 0.00 -0.01 -0.00 0.04 4 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.03 -0.04 5 6 -0.03 0.02 -0.00 -0.03 0.02 -0.00 0.00 0.00 0.01 6 1 0.28 0.23 0.02 0.26 0.21 0.02 -0.05 -0.04 -0.00 7 1 0.06 -0.28 -0.35 0.06 -0.26 -0.33 0.01 -0.03 -0.03 8 1 -0.03 -0.22 0.35 -0.03 -0.20 0.32 0.01 0.03 -0.05 9 1 -0.01 0.02 0.02 -0.01 0.03 0.04 -0.09 0.39 0.45 10 9 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 11 1 0.00 -0.02 -0.02 0.03 -0.13 -0.18 0.04 -0.19 -0.26 12 1 0.00 0.01 -0.02 -0.03 -0.13 0.18 0.04 0.19 -0.26 13 9 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 14 1 -0.01 -0.02 0.02 0.01 0.03 -0.04 -0.09 -0.41 0.47 15 1 0.27 -0.22 0.02 -0.27 0.21 -0.02 -0.05 0.04 -0.00 16 1 0.06 0.27 -0.34 -0.06 -0.26 0.33 0.01 0.03 -0.04 17 1 -0.03 0.22 0.35 0.03 -0.21 -0.33 0.01 -0.03 -0.05 40 41 42 A A A Frequencies -- 3077.3214 3095.6206 3127.2188 Red. masses -- 1.0860 1.1014 1.1023 Frc consts -- 6.0595 6.2186 6.3516 IR Inten -- 19.7752 21.8065 1.0740 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.01 -0.00 -0.00 0.02 0.01 0.00 -0.06 2 6 -0.01 -0.04 0.04 0.00 0.02 -0.02 0.00 0.01 -0.01 3 6 -0.00 -0.01 0.00 0.01 0.00 -0.08 0.00 -0.00 -0.00 4 6 0.01 -0.04 -0.04 0.00 -0.02 -0.02 -0.00 0.01 0.01 5 6 0.00 0.01 0.01 -0.00 0.00 0.02 -0.01 0.00 0.06 6 1 -0.06 -0.05 -0.00 -0.02 -0.02 0.00 0.01 0.01 0.01 7 1 0.01 -0.06 -0.07 0.02 -0.09 -0.11 0.06 -0.30 -0.35 8 1 0.01 0.04 -0.07 0.01 0.06 -0.10 0.03 0.28 -0.42 9 1 -0.10 0.45 0.52 -0.04 0.20 0.23 0.02 -0.08 -0.09 10 9 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 11 1 -0.01 0.05 0.07 -0.08 0.36 0.48 -0.00 0.00 0.00 12 1 0.01 0.05 -0.08 -0.08 -0.37 0.48 0.00 0.00 -0.00 13 9 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 14 1 0.10 0.44 -0.50 -0.04 -0.19 0.23 -0.02 -0.08 0.09 15 1 0.06 -0.05 0.00 -0.02 0.01 0.00 -0.02 0.01 -0.01 16 1 -0.01 -0.06 0.07 0.02 0.09 -0.11 -0.07 -0.30 0.36 17 1 -0.01 0.04 0.06 0.01 -0.06 -0.10 -0.03 0.28 0.43 43 44 45 A A A Frequencies -- 3128.7781 3135.1958 3135.5113 Red. masses -- 1.1020 1.1029 1.1027 Frc consts -- 6.3558 6.3872 6.3873 IR Inten -- 68.9883 19.0400 30.1633 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 -0.06 -0.03 0.05 -0.00 -0.04 0.06 -0.00 2 6 0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 0.01 -0.00 3 6 0.00 0.00 -0.02 0.00 -0.00 -0.00 0.00 0.00 -0.00 4 6 0.00 -0.01 -0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 5 6 0.01 -0.00 -0.06 -0.04 -0.06 -0.00 0.03 0.05 0.00 6 1 -0.01 -0.01 -0.01 0.54 0.41 0.05 -0.41 -0.32 -0.03 7 1 -0.06 0.29 0.35 -0.05 0.18 0.23 0.04 -0.13 -0.18 8 1 -0.03 -0.28 0.42 0.01 0.13 -0.23 -0.01 -0.10 0.18 9 1 -0.02 0.10 0.11 -0.01 0.05 0.05 0.01 -0.04 -0.05 10 9 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 11 1 -0.02 0.08 0.10 0.00 0.01 0.01 0.00 -0.01 -0.01 12 1 -0.02 -0.08 0.10 0.00 -0.01 0.01 -0.00 -0.01 0.01 13 9 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 14 1 -0.02 -0.10 0.11 -0.01 -0.04 0.04 -0.01 -0.06 0.06 15 1 -0.02 0.02 -0.01 0.41 -0.32 0.03 0.54 -0.41 0.05 16 1 -0.06 -0.29 0.34 -0.04 -0.14 0.18 -0.05 -0.18 0.23 17 1 -0.03 0.27 0.42 0.01 -0.10 -0.17 0.01 -0.13 -0.23 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 9 and mass 18.99840 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 9 and mass 18.99840 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Molecular mass: 108.07506 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 387.965799 1312.709557 1362.681851 X 0.999019 0.000001 0.044285 Y -0.000000 1.000000 -0.000017 Z -0.044285 0.000017 0.999019 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22325 0.06598 0.06356 Rotational constants (GHZ): 4.65180 1.37482 1.32440 Zero-point vibrational energy 384255.9 (Joules/Mol) 91.83936 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 93.39 162.60 227.59 338.95 339.39 (Kelvin) 422.50 488.07 596.01 659.82 702.20 753.25 1213.65 1214.39 1303.27 1344.82 1401.74 1487.43 1545.05 1666.31 1676.37 1679.10 1698.27 1839.57 1898.20 1999.29 2016.20 2038.49 2065.91 2075.36 2077.51 2143.61 2179.80 2181.18 2198.38 2202.25 4382.68 4396.93 4399.38 4417.21 4427.58 4453.91 4499.37 4501.61 4510.85 4511.30 Zero-point correction= 0.146355 (Hartree/Particle) Thermal correction to Energy= 0.154636 Thermal correction to Enthalpy= 0.155580 Thermal correction to Gibbs Free Energy= 0.113464 Sum of electronic and zero-point Energies= -396.094363 Sum of electronic and thermal Energies= -396.086083 Sum of electronic and thermal Enthalpies= -396.085138 Sum of electronic and thermal Free Energies= -396.127254 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 97.036 29.188 88.641 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.949 Rotational 0.889 2.981 28.031 Vibrational 95.258 23.227 20.661 Vibration 1 0.597 1.971 4.302 Vibration 2 0.607 1.939 3.217 Vibration 3 0.621 1.893 2.571 Vibration 4 0.655 1.786 1.836 Vibration 5 0.655 1.786 1.834 Vibration 6 0.688 1.686 1.453 Vibration 7 0.719 1.597 1.216 Vibration 8 0.778 1.439 0.912 Vibration 9 0.817 1.342 0.770 Vibration 10 0.844 1.277 0.689 Vibration 11 0.878 1.198 0.602 Q Log10(Q) Ln(Q) Total Bot 0.645881D-52 -52.189847 -120.171564 Total V=0 0.134547D+16 15.128874 34.835519 Vib (Bot) 0.490441D-65 -65.309413 -150.380481 Vib (Bot) 1 0.317967D+01 0.502382 1.156778 Vib (Bot) 2 0.181112D+01 0.257946 0.593943 Vib (Bot) 3 0.127878D+01 0.106797 0.245909 Vib (Bot) 4 0.833994D+00 -0.078837 -0.181529 Vib (Bot) 5 0.832801D+00 -0.079459 -0.182961 Vib (Bot) 6 0.649914D+00 -0.187144 -0.430916 Vib (Bot) 7 0.547643D+00 -0.261503 -0.602133 Vib (Bot) 8 0.425733D+00 -0.370863 -0.853944 Vib (Bot) 9 0.371316D+00 -0.430256 -0.990701 Vib (Bot) 10 0.340306D+00 -0.468130 -1.077909 Vib (Bot) 11 0.307314D+00 -0.512418 -1.179885 Vib (V=0) 0.102166D+03 2.009308 4.626602 Vib (V=0) 1 0.371874D+01 0.570396 1.313386 Vib (V=0) 2 0.237887D+01 0.376370 0.866624 Vib (V=0) 3 0.187306D+01 0.272551 0.627572 Vib (V=0) 4 0.147239D+01 0.168023 0.386888 Vib (V=0) 5 0.147137D+01 0.167721 0.386193 Vib (V=0) 6 0.131999D+01 0.120572 0.277626 Vib (V=0) 7 0.124156D+01 0.093968 0.216369 Vib (V=0) 8 0.115669D+01 0.063219 0.145567 Vib (V=0) 9 0.112280D+01 0.050301 0.115823 Vib (V=0) 10 0.110482D+01 0.043292 0.099683 Vib (V=0) 11 0.108689D+01 0.036186 0.083322 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.441613D+08 7.645042 17.603360 Rotational 0.298211D+06 5.474524 12.605557 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000518 0.000004446 0.000010812 2 6 0.000007207 -0.000011255 -0.000001332 3 6 -0.000022970 -0.000041600 0.000013573 4 6 0.000055545 0.000068207 -0.000037057 5 6 -0.000014938 -0.000041941 0.000002547 6 1 0.000001846 -0.000000592 0.000000550 7 1 0.000008790 -0.000001822 0.000005834 8 1 -0.000008024 0.000017733 -0.000011573 9 1 -0.000018800 0.000014915 0.000016271 10 9 -0.000016425 -0.000035233 0.000006212 11 1 -0.000001662 0.000003333 -0.000003679 12 1 0.000012357 0.000016691 0.000008714 13 9 -0.000001127 0.000009287 -0.000002827 14 1 -0.000002448 -0.000003562 0.000003117 15 1 -0.000006346 0.000000201 -0.000002254 16 1 0.000004129 0.000007701 -0.000005480 17 1 0.000003386 -0.000006509 -0.000003429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068207 RMS 0.000018659 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000038620 RMS 0.000008576 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 --- 0.00243 0.00244 0.00337 0.00355 0.03386 Eigenvalues --- 0.03806 0.03917 0.03988 0.04609 0.04611 Eigenvalues --- 0.04673 0.04692 0.06390 0.06407 0.07217 Eigenvalues --- 0.08806 0.09087 0.10629 0.12850 0.12905 Eigenvalues --- 0.13017 0.13560 0.14624 0.14682 0.18516 Eigenvalues --- 0.19022 0.19861 0.19987 0.22150 0.27521 Eigenvalues --- 0.29577 0.29611 0.31614 0.32841 0.33273 Eigenvalues --- 0.33580 0.33806 0.33998 0.34007 0.34154 Eigenvalues --- 0.34311 0.34799 0.34851 0.36792 0.37124 Angle between quadratic step and forces= 59.59 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013914 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87065 0.00000 0.00000 -0.00000 -0.00000 2.87065 R2 2.06819 0.00001 0.00000 0.00002 0.00002 2.06821 R3 2.07063 0.00001 0.00000 0.00003 0.00003 2.07066 R4 2.07045 0.00001 0.00000 0.00003 0.00003 2.07048 R5 2.88195 -0.00000 0.00000 -0.00003 -0.00003 2.88192 R6 2.66036 0.00001 0.00000 0.00003 0.00003 2.66039 R7 2.07122 0.00001 0.00000 0.00001 0.00001 2.07124 R8 2.88200 -0.00002 0.00000 -0.00008 -0.00008 2.88192 R9 2.07466 -0.00000 0.00000 -0.00001 -0.00001 2.07465 R10 2.07459 0.00002 0.00000 0.00006 0.00006 2.07465 R11 2.87071 -0.00001 0.00000 -0.00006 -0.00006 2.87065 R12 2.07116 0.00003 0.00000 0.00007 0.00007 2.07124 R13 2.66020 0.00004 0.00000 0.00019 0.00019 2.66039 R14 2.06821 0.00000 0.00000 -0.00000 -0.00000 2.06821 R15 2.07066 0.00000 0.00000 0.00000 0.00000 2.07066 R16 2.07043 0.00001 0.00000 0.00005 0.00005 2.07048 A1 1.92352 -0.00000 0.00000 0.00000 0.00000 1.92353 A2 1.93004 0.00000 0.00000 0.00001 0.00001 1.93005 A3 1.93264 -0.00000 0.00000 0.00001 0.00001 1.93266 A4 1.89122 -0.00000 0.00000 -0.00001 -0.00001 1.89121 A5 1.89169 -0.00000 0.00000 -0.00001 -0.00001 1.89168 A6 1.89364 -0.00000 0.00000 -0.00001 -0.00001 1.89364 A7 1.99155 0.00000 0.00000 -0.00000 -0.00000 1.99155 A8 1.88628 -0.00000 0.00000 -0.00004 -0.00004 1.88624 A9 1.93294 0.00000 0.00000 0.00003 0.00003 1.93297 A10 1.87896 0.00000 0.00000 -0.00001 -0.00001 1.87895 A11 1.90842 -0.00000 0.00000 0.00000 0.00000 1.90842 A12 1.86020 0.00000 0.00000 0.00001 0.00001 1.86021 A13 1.96675 0.00001 0.00000 0.00007 0.00007 1.96682 A14 1.90753 -0.00001 0.00000 0.00002 0.00002 1.90755 A15 1.90174 0.00000 0.00000 0.00001 0.00001 1.90175 A16 1.90171 0.00000 0.00000 0.00004 0.00004 1.90175 A17 1.90770 -0.00002 0.00000 -0.00015 -0.00015 1.90755 A18 1.87627 0.00000 0.00000 0.00000 0.00000 1.87627 A19 1.99153 -0.00000 0.00000 0.00002 0.00002 1.99155 A20 1.90830 0.00001 0.00000 0.00012 0.00012 1.90842 A21 1.87904 -0.00001 0.00000 -0.00009 -0.00009 1.87895 A22 1.93292 0.00000 0.00000 0.00005 0.00005 1.93297 A23 1.88627 -0.00000 0.00000 -0.00003 -0.00003 1.88624 A24 1.86029 -0.00000 0.00000 -0.00008 -0.00008 1.86021 A25 1.92348 0.00000 0.00000 0.00005 0.00005 1.92353 A26 1.92990 0.00002 0.00000 0.00015 0.00015 1.93005 A27 1.93289 -0.00003 0.00000 -0.00023 -0.00023 1.93266 A28 1.89120 -0.00001 0.00000 0.00001 0.00001 1.89121 A29 1.89168 0.00001 0.00000 0.00000 0.00000 1.89168 A30 1.89361 0.00001 0.00000 0.00003 0.00003 1.89364 D1 -3.08293 -0.00000 0.00000 -0.00011 -0.00011 -3.08304 D2 -0.99363 -0.00000 0.00000 -0.00015 -0.00015 -0.99378 D3 1.03797 -0.00000 0.00000 -0.00014 -0.00014 1.03783 D4 -0.99228 0.00000 0.00000 -0.00011 -0.00011 -0.99239 D5 1.09703 -0.00000 0.00000 -0.00015 -0.00015 1.09688 D6 3.12863 -0.00000 0.00000 -0.00014 -0.00014 3.12849 D7 1.10734 0.00000 0.00000 -0.00011 -0.00011 1.10723 D8 -3.08654 -0.00000 0.00000 -0.00015 -0.00015 -3.08669 D9 -1.05494 -0.00000 0.00000 -0.00014 -0.00014 -1.05508 D10 -3.13423 -0.00001 0.00000 0.00010 0.00010 -3.13413 D11 -1.01722 -0.00000 0.00000 0.00021 0.00021 -1.01701 D12 1.02841 0.00000 0.00000 0.00024 0.00024 1.02865 D13 1.05554 -0.00000 0.00000 0.00015 0.00015 1.05569 D14 -3.11064 0.00000 0.00000 0.00027 0.00027 -3.11038 D15 -1.06501 0.00001 0.00000 0.00029 0.00029 -1.06472 D16 -0.95881 -0.00000 0.00000 0.00014 0.00014 -0.95867 D17 1.15819 0.00000 0.00000 0.00026 0.00026 1.15845 D18 -3.07936 0.00000 0.00000 0.00028 0.00028 -3.07908 D19 -3.13417 -0.00000 0.00000 0.00004 0.00004 -3.13413 D20 -0.95889 0.00000 0.00000 0.00022 0.00022 -0.95867 D21 1.05555 0.00000 0.00000 0.00014 0.00014 1.05569 D22 1.02871 -0.00001 0.00000 -0.00006 -0.00006 1.02865 D23 -3.07920 0.00000 0.00000 0.00012 0.00012 -3.07908 D24 -1.06475 -0.00000 0.00000 0.00004 0.00004 -1.06472 D25 -1.01701 -0.00000 0.00000 -0.00000 -0.00000 -1.01701 D26 1.15827 0.00001 0.00000 0.00017 0.00017 1.15845 D27 -3.11047 0.00000 0.00000 0.00009 0.00009 -3.11038 D28 -3.08305 0.00000 0.00000 0.00000 0.00000 -3.08304 D29 -0.99252 0.00001 0.00000 0.00014 0.00014 -0.99239 D30 1.10711 0.00001 0.00000 0.00012 0.00012 1.10723 D31 1.03804 -0.00001 0.00000 -0.00021 -0.00021 1.03783 D32 3.12856 -0.00000 0.00000 -0.00008 -0.00008 3.12849 D33 -1.05499 -0.00000 0.00000 -0.00009 -0.00009 -1.05508 D34 -0.99365 -0.00001 0.00000 -0.00013 -0.00013 -0.99378 D35 1.09687 -0.00000 0.00000 0.00001 0.00001 1.09688 D36 -3.08668 -0.00000 0.00000 -0.00001 -0.00001 -3.08669 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000450 0.001800 YES RMS Displacement 0.000139 0.001200 YES Predicted change in Energy=-2.016045D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5191 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0944 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0957 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0956 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5251 -DE/DX = 0.0 ! ! R6 R(2,13) 1.4078 -DE/DX = 0.0 ! ! R7 R(2,14) 1.096 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5251 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0979 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0978 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5191 -DE/DX = 0.0 ! ! R12 R(4,9) 1.096 -DE/DX = 0.0 ! ! R13 R(4,10) 1.4077 -DE/DX = 0.0 ! ! R14 R(5,6) 1.0945 -DE/DX = 0.0 ! ! R15 R(5,7) 1.0957 -DE/DX = 0.0 ! ! R16 R(5,8) 1.0956 -DE/DX = 0.0 ! ! A1 A(2,1,15) 110.2097 -DE/DX = 0.0 ! ! A2 A(2,1,16) 110.5831 -DE/DX = 0.0 ! ! A3 A(2,1,17) 110.7324 -DE/DX = 0.0 ! ! A4 A(15,1,16) 108.3588 -DE/DX = 0.0 ! ! A5 A(15,1,17) 108.3858 -DE/DX = 0.0 ! ! A6 A(16,1,17) 108.4977 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.1074 -DE/DX = 0.0 ! ! A8 A(1,2,13) 108.0756 -DE/DX = 0.0 ! ! A9 A(1,2,14) 110.7494 -DE/DX = 0.0 ! ! A10 A(3,2,13) 107.6564 -DE/DX = 0.0 ! ! A11 A(3,2,14) 109.3442 -DE/DX = 0.0 ! ! A12 A(13,2,14) 106.5816 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.6867 -DE/DX = 0.0 ! ! A14 A(2,3,11) 109.2933 -DE/DX = 0.0 ! ! A15 A(2,3,12) 108.9618 -DE/DX = 0.0 ! ! A16 A(4,3,11) 108.96 -DE/DX = 0.0 ! ! A17 A(4,3,12) 109.3031 -DE/DX = 0.0 ! ! A18 A(11,3,12) 107.5022 -DE/DX = 0.0 ! ! A19 A(3,4,5) 114.1061 -DE/DX = 0.0 ! ! A20 A(3,4,9) 109.3378 -DE/DX = 0.0 ! ! A21 A(3,4,10) 107.6613 -DE/DX = 0.0 ! ! A22 A(5,4,9) 110.7483 -DE/DX = 0.0 ! ! A23 A(5,4,10) 108.0754 -DE/DX = 0.0 ! ! A24 A(9,4,10) 106.5867 -DE/DX = 0.0 ! ! A25 A(4,5,6) 110.2073 -DE/DX = 0.0 ! ! A26 A(4,5,7) 110.5751 -DE/DX = 0.0 ! ! A27 A(4,5,8) 110.7463 -DE/DX = 0.0 ! ! A28 A(6,5,7) 108.358 -DE/DX = 0.0 ! ! A29 A(6,5,8) 108.385 -DE/DX = 0.0 ! ! A30 A(7,5,8) 108.4956 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) -176.6392 -DE/DX = 0.0 ! ! D2 D(15,1,2,13) -56.9307 -DE/DX = 0.0 ! ! D3 D(15,1,2,14) 59.4714 -DE/DX = 0.0 ! ! D4 D(16,1,2,3) -56.8533 -DE/DX = 0.0 ! ! D5 D(16,1,2,13) 62.8551 -DE/DX = 0.0 ! ! D6 D(16,1,2,14) 179.2573 -DE/DX = 0.0 ! ! D7 D(17,1,2,3) 63.4457 -DE/DX = 0.0 ! ! D8 D(17,1,2,13) -176.8458 -DE/DX = 0.0 ! ! D9 D(17,1,2,14) -60.4437 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -179.5779 -DE/DX = 0.0 ! ! D11 D(1,2,3,11) -58.2826 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) 58.9237 -DE/DX = 0.0 ! ! D13 D(13,2,3,4) 60.4779 -DE/DX = 0.0 ! ! D14 D(13,2,3,11) -178.2268 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) -61.0205 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) -54.9358 -DE/DX = 0.0 ! ! D17 D(14,2,3,11) 66.3595 -DE/DX = 0.0 ! ! D18 D(14,2,3,12) -176.4342 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -179.5747 -DE/DX = 0.0 ! ! D20 D(2,3,4,9) -54.9402 -DE/DX = 0.0 ! ! D21 D(2,3,4,10) 60.4788 -DE/DX = 0.0 ! ! D22 D(11,3,4,5) 58.9405 -DE/DX = 0.0 ! ! D23 D(11,3,4,9) -176.425 -DE/DX = 0.0 ! ! D24 D(11,3,4,10) -61.006 -DE/DX = 0.0 ! ! D25 D(12,3,4,5) -58.2703 -DE/DX = 0.0 ! ! D26 D(12,3,4,9) 66.3642 -DE/DX = 0.0 ! ! D27 D(12,3,4,10) -178.2168 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -176.6457 -DE/DX = 0.0 ! ! D29 D(3,4,5,7) -56.8675 -DE/DX = 0.0 ! ! D30 D(3,4,5,8) 63.4328 -DE/DX = 0.0 ! ! D31 D(9,4,5,6) 59.4754 -DE/DX = 0.0 ! ! D32 D(9,4,5,7) 179.2536 -DE/DX = 0.0 ! ! D33 D(9,4,5,8) -60.4462 -DE/DX = 0.0 ! ! D34 D(10,4,5,6) -56.932 -DE/DX = 0.0 ! ! D35 D(10,4,5,7) 62.8462 -DE/DX = 0.0 ! ! D36 D(10,4,5,8) -176.8536 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.787646D+00 0.200200D+01 0.667794D+01 x 0.643647D+00 0.163599D+01 0.545707D+01 y -0.165831D-01 -0.421501D-01 -0.140597D+00 z -0.453683D+00 -0.115315D+01 -0.384649D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.547392D+02 0.811151D+01 0.902527D+01 aniso 0.129730D+02 0.192241D+01 0.213897D+01 xx 0.548100D+02 0.812201D+01 0.903695D+01 yx -0.245045D+00 -0.363119D-01 -0.404024D-01 yy 0.502749D+02 0.744997D+01 0.828920D+01 zx 0.602558D+01 0.892898D+00 0.993483D+00 zy -0.336634D+00 -0.498841D-01 -0.555035D-01 zz 0.591327D+02 0.876256D+01 0.974966D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.01629850 -0.04414448 -0.04878252 6 2.41042828 0.03621194 -1.58018430 6 4.80743156 0.13423736 0.01680454 6 7.20415967 0.23269195 -1.58066810 6 9.63121022 0.31249308 -0.04964609 1 11.26331732 0.49425179 -1.30690002 1 9.62212036 1.92849037 1.24499221 1 9.85371208 -1.41928415 1.06305946 1 7.21828404 -1.36760087 -2.89542397 9 7.09326190 2.43593517 -3.06730755 1 4.74587516 1.80619042 1.24359277 1 4.86905635 -1.53773037 1.24344557 9 2.52125419 -2.16679465 -3.06745990 1 2.39590620 1.63674820 -2.89473221 1 -1.64864632 -0.22577623 -1.30570702 1 -0.00698427 -1.66018034 1.24576350 1 -0.23843989 1.68765743 1.06400496 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.787646D+00 0.200200D+01 0.667794D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.787646D+00 0.200200D+01 0.667794D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.547392D+02 0.811151D+01 0.902527D+01 aniso 0.129730D+02 0.192241D+01 0.213897D+01 xx 0.633622D+02 0.938930D+01 0.104470D+02 yx 0.559361D+00 0.828888D-01 0.922262D-01 yy 0.502854D+02 0.745152D+01 0.829094D+01 zx -0.126655D-02 -0.187684D-03 -0.208826D-03 zy 0.116387D-03 0.172467D-04 0.191895D-04 zz 0.505700D+02 0.749370D+01 0.833787D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-31G(d)\C5H10F2\BESSELMAN\17-Jan-202 0\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) F req\\C5H10F2 S,S 2,4-difluoropentane\\0,1\C,-0.0258104322,0.0238030278 ,0.0073293622\C,0.0515388617,0.0123730681,1.5244001831\C,1.4725395209, -0.0434303764,2.0752630912\C,1.5120648408,-0.0638719686,3.5997019245\C ,2.9138076345,-0.1091257104,4.1834622779\H,2.8667986726,-0.1818451951, 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THE DIFFERENCE BETWEEN A NOOSE AND A HALO IS ONLY 12 INCHES. Job cpu time: 0 days 0 hours 9 minutes 36.1 seconds. Elapsed time: 0 days 0 hours 9 minutes 36.1 seconds. File lengths (MBytes): RWF= 37 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Fri Jan 17 12:13:37 2020.