Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/442739/Gau-6747.inp" -scrdir="/scratch/webmo-13362/442739/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 6748. 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 R,S 2,4-difluoropentane C1 ---------------------------------- 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 F 4 B8 3 A7 2 D6 0 H 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 1.52207 B2 1.52737 B3 1.52737 B4 1.52207 B5 1.09439 B6 1.09566 B7 1.09562 B8 1.39827 B9 1.10023 B10 1.09832 B11 1.09779 B12 1.39827 B13 1.10023 B14 1.09439 B15 1.09562 B16 1.09566 A1 113.39568 A2 114.93796 A3 113.39568 A4 110.0091 A5 111.04989 A6 110.41231 A7 109.10352 A8 109.59321 A9 108.28987 A10 108.91411 A11 107.90632 A12 109.90109 A13 110.0091 A14 110.41231 A15 111.04989 D1 -59.71003 D2 174.43109 D3 176.27351 D4 -63.62564 D5 56.81748 D6 -65.27894 D7 51.22257 D8 61.50134 D9 177.79584 D10 120.96676 D11 -123.03913 D12 -176.27351 D13 -56.81748 D14 63.62564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5221 estimate D2E/DX2 ! ! R2 R(1,15) 1.0944 estimate D2E/DX2 ! ! R3 R(1,16) 1.0956 estimate D2E/DX2 ! ! R4 R(1,17) 1.0957 estimate D2E/DX2 ! ! R5 R(2,3) 1.5274 estimate D2E/DX2 ! ! R6 R(2,13) 1.3983 estimate D2E/DX2 ! ! R7 R(2,14) 1.1002 estimate D2E/DX2 ! ! R8 R(3,4) 1.5274 estimate D2E/DX2 ! ! R9 R(3,11) 1.0983 estimate D2E/DX2 ! ! R10 R(3,12) 1.0978 estimate D2E/DX2 ! ! R11 R(4,5) 1.5221 estimate D2E/DX2 ! ! R12 R(4,9) 1.3983 estimate D2E/DX2 ! ! R13 R(4,10) 1.1002 estimate D2E/DX2 ! ! R14 R(5,6) 1.0944 estimate D2E/DX2 ! ! R15 R(5,7) 1.0957 estimate D2E/DX2 ! ! R16 R(5,8) 1.0956 estimate D2E/DX2 ! ! A1 A(2,1,15) 110.0091 estimate D2E/DX2 ! ! A2 A(2,1,16) 110.4123 estimate D2E/DX2 ! ! A3 A(2,1,17) 111.0499 estimate D2E/DX2 ! ! A4 A(15,1,16) 108.2834 estimate D2E/DX2 ! ! A5 A(15,1,17) 108.4757 estimate D2E/DX2 ! ! A6 A(16,1,17) 108.5363 estimate D2E/DX2 ! ! A7 A(1,2,3) 113.3957 estimate D2E/DX2 ! ! A8 A(1,2,13) 107.9063 estimate D2E/DX2 ! ! A9 A(1,2,14) 109.9011 estimate D2E/DX2 ! ! A10 A(3,2,13) 109.1035 estimate D2E/DX2 ! ! A11 A(3,2,14) 109.5932 estimate D2E/DX2 ! ! A12 A(13,2,14) 106.7074 estimate D2E/DX2 ! ! A13 A(2,3,4) 114.938 estimate D2E/DX2 ! ! A14 A(2,3,11) 108.2899 estimate D2E/DX2 ! ! A15 A(2,3,12) 108.9141 estimate D2E/DX2 ! ! A16 A(4,3,11) 108.2899 estimate D2E/DX2 ! ! A17 A(4,3,12) 108.9141 estimate D2E/DX2 ! ! A18 A(11,3,12) 107.2277 estimate D2E/DX2 ! ! A19 A(3,4,5) 113.3957 estimate D2E/DX2 ! ! A20 A(3,4,9) 109.1035 estimate D2E/DX2 ! ! A21 A(3,4,10) 109.5932 estimate D2E/DX2 ! ! A22 A(5,4,9) 107.9063 estimate D2E/DX2 ! ! A23 A(5,4,10) 109.9011 estimate D2E/DX2 ! ! A24 A(9,4,10) 106.7074 estimate D2E/DX2 ! ! A25 A(4,5,6) 110.0091 estimate D2E/DX2 ! ! A26 A(4,5,7) 111.0499 estimate D2E/DX2 ! ! A27 A(4,5,8) 110.4123 estimate D2E/DX2 ! ! A28 A(6,5,7) 108.4757 estimate D2E/DX2 ! ! A29 A(6,5,8) 108.2834 estimate D2E/DX2 ! ! A30 A(7,5,8) 108.5363 estimate D2E/DX2 ! ! D1 D(15,1,2,3) -176.2735 estimate D2E/DX2 ! ! D2 D(15,1,2,13) -55.3068 estimate D2E/DX2 ! ! D3 D(15,1,2,14) 60.6874 estimate D2E/DX2 ! ! D4 D(16,1,2,3) -56.8175 estimate D2E/DX2 ! ! D5 D(16,1,2,13) 64.1493 estimate D2E/DX2 ! ! D6 D(16,1,2,14) -179.8566 estimate D2E/DX2 ! ! D7 D(17,1,2,3) 63.6256 estimate D2E/DX2 ! ! D8 D(17,1,2,13) -175.4076 estimate D2E/DX2 ! ! D9 D(17,1,2,14) -59.4135 estimate D2E/DX2 ! ! D10 D(1,2,3,4) -59.71 estimate D2E/DX2 ! ! D11 D(1,2,3,11) 61.5013 estimate D2E/DX2 ! ! D12 D(1,2,3,12) 177.7958 estimate D2E/DX2 ! ! D13 D(13,2,3,4) 180.0 estimate D2E/DX2 ! ! D14 D(13,2,3,11) -58.7886 estimate D2E/DX2 ! ! D15 D(13,2,3,12) 57.5059 estimate D2E/DX2 ! ! D16 D(14,2,3,4) 63.4985 estimate D2E/DX2 ! ! D17 D(14,2,3,11) -175.2901 estimate D2E/DX2 ! ! D18 D(14,2,3,12) -58.9956 estimate D2E/DX2 ! ! D19 D(2,3,4,5) 174.4311 estimate D2E/DX2 ! ! D20 D(2,3,4,9) -65.2789 estimate D2E/DX2 ! ! D21 D(2,3,4,10) 51.2226 estimate D2E/DX2 ! ! D22 D(11,3,4,5) 53.2197 estimate D2E/DX2 ! ! D23 D(11,3,4,9) 173.5097 estimate D2E/DX2 ! ! D24 D(11,3,4,10) -69.9888 estimate D2E/DX2 ! ! D25 D(12,3,4,5) -63.0748 estimate D2E/DX2 ! ! D26 D(12,3,4,9) 57.2152 estimate D2E/DX2 ! ! D27 D(12,3,4,10) 173.7167 estimate D2E/DX2 ! ! D28 D(3,4,5,6) 176.2735 estimate D2E/DX2 ! ! D29 D(3,4,5,7) -63.6256 estimate D2E/DX2 ! ! D30 D(3,4,5,8) 56.8175 estimate D2E/DX2 ! ! D31 D(9,4,5,6) 55.3068 estimate D2E/DX2 ! ! D32 D(9,4,5,7) 175.4076 estimate D2E/DX2 ! ! D33 D(9,4,5,8) -64.1493 estimate D2E/DX2 ! ! D34 D(10,4,5,6) -60.6874 estimate D2E/DX2 ! ! D35 D(10,4,5,7) 59.4135 estimate D2E/DX2 ! ! D36 D(10,4,5,8) 179.8566 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 1.522071 3 6 0 1.401801 0.000000 2.128559 4 6 0 2.270229 -1.195899 1.743162 5 6 0 3.700002 -1.094551 2.255196 6 1 0 4.252474 -2.005800 2.006012 7 1 0 4.219026 -0.240218 1.806642 8 1 0 3.708292 -0.974519 3.344194 9 9 0 1.705732 -2.360716 2.272024 10 1 0 2.271634 -1.313561 0.649245 11 1 0 1.915721 0.916476 1.808756 12 1 0 1.316326 0.039942 3.222285 13 9 0 -0.684615 1.140889 1.951985 14 1 0 -0.564034 -0.867240 1.896586 15 1 0 -1.026158 0.066835 -0.374467 16 1 0 0.561991 0.859383 -0.382125 17 1 0 0.454250 -0.916109 -0.393540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522071 0.000000 3 C 2.548688 1.527374 0.000000 4 C 3.102052 2.575460 1.527374 0.000000 5 C 4.469224 3.927535 2.548688 1.522071 0.000000 6 H 5.111835 4.726623 3.487777 2.157389 1.094391 7 H 4.595850 4.235430 2.845715 2.171443 1.095661 8 H 5.087705 4.245144 2.783407 2.163408 1.095624 9 F 3.693859 3.007479 2.384520 1.398267 2.362323 10 H 2.703199 2.765428 2.161116 1.100228 2.160389 11 H 2.789536 2.142920 1.098325 2.142920 2.725288 12 H 3.481010 2.150589 1.097787 2.150589 2.811449 13 F 2.362323 1.398267 2.384520 3.772968 4.930922 14 H 2.160389 1.100228 2.161116 2.857377 4.285123 15 H 1.094391 2.157389 3.487777 4.116433 5.531775 16 H 1.095624 2.163408 2.783407 3.414544 4.540973 17 H 1.095661 2.171443 2.845715 2.818077 4.193156 6 7 8 9 10 6 H 0.000000 7 H 1.777118 0.000000 8 H 1.774939 1.778795 0.000000 9 F 2.585077 3.321105 2.661078 0.000000 10 H 2.498747 2.506785 3.072732 2.012508 0.000000 11 H 3.746868 2.577432 3.024358 3.316428 2.538544 12 H 3.779596 3.241635 2.601056 2.611089 3.060247 13 F 5.854863 5.096496 5.070584 4.251754 4.057199 14 H 4.950459 4.824823 4.512189 2.742857 3.129869 15 H 6.150321 5.688890 6.109654 4.512221 3.718725 16 H 5.247108 4.401560 5.210361 4.326857 2.950982 17 H 4.622963 4.412615 4.956093 3.279989 2.132664 11 12 13 14 15 11 H 0.000000 12 H 1.767951 0.000000 13 F 2.613929 2.613333 0.000000 14 H 3.055903 2.473097 2.012508 0.000000 15 H 3.760719 4.292386 2.585077 2.498747 0.000000 16 H 2.576005 3.772569 2.661078 3.072732 1.774939 17 H 3.216267 3.838150 3.321105 2.506785 1.777118 16 17 16 H 0.000000 17 H 1.778795 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 -1.679356 1.094811 0.733600 2 6 0 -1.296268 0.021756 -0.275607 3 6 0 0.008253 -0.694994 0.066979 4 6 0 1.236332 0.209033 0.153178 5 6 0 2.488246 -0.515666 0.626701 6 1 0 3.345437 0.164362 0.604850 7 1 0 2.365004 -0.886212 1.650410 8 1 0 2.707771 -1.366564 -0.027650 9 9 0 1.501175 0.743019 -1.111680 10 1 0 1.022323 1.059790 0.817192 11 1 0 -0.118551 -1.197421 1.035382 12 1 0 0.192873 -1.475536 -0.682558 13 9 0 -2.333974 -0.914247 -0.322681 14 1 0 -1.222049 0.462541 -1.280943 15 1 0 -2.650985 1.525145 0.471984 16 1 0 -1.753154 0.665143 1.738753 17 1 0 -0.936723 1.900170 0.752720 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5206145 1.3313291 1.2775046 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 329.6234494757 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 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) = -396.236995777 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0081 ********************************************************************** 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 -- -24.66991 -24.66380 -10.26808 -10.26093 -10.19172 Alpha occ. eigenvalues -- -10.18725 -10.18331 -1.17693 -1.17026 -0.81072 Alpha occ. eigenvalues -- -0.75804 -0.69947 -0.62288 -0.58422 -0.51296 Alpha occ. eigenvalues -- -0.49829 -0.47942 -0.45976 -0.44407 -0.42669 Alpha occ. eigenvalues -- -0.40279 -0.39571 -0.39134 -0.38748 -0.37767 Alpha occ. eigenvalues -- -0.34199 -0.32469 -0.31934 -0.30965 Alpha virt. eigenvalues -- 0.08302 0.10231 0.11012 0.11808 0.13691 Alpha virt. eigenvalues -- 0.14448 0.16188 0.16803 0.16957 0.18989 Alpha virt. eigenvalues -- 0.19852 0.21766 0.23372 0.25497 0.26755 Alpha virt. eigenvalues -- 0.27775 0.49854 0.50638 0.52687 0.55116 Alpha virt. eigenvalues -- 0.56315 0.58321 0.59946 0.62041 0.63443 Alpha virt. eigenvalues -- 0.64731 0.69170 0.69817 0.76084 0.80585 Alpha virt. eigenvalues -- 0.81971 0.84513 0.87179 0.88223 0.90060 Alpha virt. eigenvalues -- 0.90527 0.91353 0.93416 0.94628 0.96480 Alpha virt. eigenvalues -- 0.99673 1.02735 1.12208 1.15562 1.21550 Alpha virt. eigenvalues -- 1.27171 1.28651 1.35842 1.38232 1.41099 Alpha virt. eigenvalues -- 1.42846 1.44173 1.47031 1.50295 1.57202 Alpha virt. eigenvalues -- 1.65150 1.75613 1.77895 1.80630 1.81678 Alpha virt. eigenvalues -- 1.83112 1.84283 1.85244 1.91807 1.92943 Alpha virt. eigenvalues -- 1.96218 1.98414 2.02035 2.04554 2.05696 Alpha virt. eigenvalues -- 2.08074 2.11208 2.17484 2.19602 2.21611 Alpha virt. eigenvalues -- 2.23059 2.24780 2.26264 2.33563 2.44836 Alpha virt. eigenvalues -- 2.46009 2.56374 2.58451 2.62004 2.65351 Alpha virt. eigenvalues -- 2.71981 2.83603 3.03648 3.07337 4.10024 Alpha virt. eigenvalues -- 4.16895 4.29513 4.36099 4.40081 4.52000 Alpha virt. eigenvalues -- 4.58637 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.213054 0.352701 -0.051515 -0.002787 -0.000055 0.000006 2 C 0.352701 4.612913 0.347384 -0.018464 0.004484 -0.000094 3 C -0.051515 0.347384 5.295622 0.295132 -0.039622 0.004745 4 C -0.002787 -0.018464 0.295132 4.670658 0.353124 -0.024522 5 C -0.000055 0.004484 -0.039622 0.353124 5.181650 0.367748 6 H 0.000006 -0.000094 0.004745 -0.024522 0.367748 0.550298 7 H 0.000033 -0.000219 -0.000507 -0.020362 0.342832 -0.026612 8 H 0.000005 -0.000099 -0.009234 -0.026846 0.367434 -0.029612 9 F -0.000828 0.000345 -0.037827 0.242589 -0.035988 0.000888 10 H 0.005528 -0.011307 -0.065716 0.366088 -0.058739 -0.004917 11 H -0.011137 -0.030585 0.329480 -0.023519 -0.002723 -0.000069 12 H 0.006366 -0.032115 0.353497 -0.025784 -0.007639 -0.000092 13 F -0.038698 0.248360 -0.029718 0.001779 -0.000022 0.000000 14 H -0.062175 0.369018 -0.060172 -0.001023 0.000034 0.000004 15 H 0.368557 -0.025193 0.005725 0.000101 -0.000002 -0.000000 16 H 0.365010 -0.028269 -0.008671 0.000030 -0.000081 0.000002 17 H 0.339466 -0.018273 -0.002691 -0.000603 0.000175 -0.000002 7 8 9 10 11 12 1 C 0.000033 0.000005 -0.000828 0.005528 -0.011137 0.006366 2 C -0.000219 -0.000099 0.000345 -0.011307 -0.030585 -0.032115 3 C -0.000507 -0.009234 -0.037827 -0.065716 0.329480 0.353497 4 C -0.020362 -0.026846 0.242589 0.366088 -0.023519 -0.025784 5 C 0.342832 0.367434 -0.035988 -0.058739 -0.002723 -0.007639 6 H -0.026612 -0.029612 0.000888 -0.004917 -0.000069 -0.000092 7 H 0.579080 -0.027051 0.002406 0.001075 0.001338 0.000285 8 H -0.027051 0.554376 0.000597 0.005850 0.000405 0.005085 9 F 0.002406 0.000597 9.182475 -0.035303 0.002425 -0.000060 10 H 0.001075 0.005850 -0.035303 0.662273 0.002003 0.006340 11 H 0.001338 0.000405 0.002425 0.002003 0.606089 -0.031750 12 H 0.000285 0.005085 -0.000060 0.006340 -0.031750 0.573880 13 F -0.000000 -0.000000 0.000001 0.000010 0.001302 0.001501 14 H -0.000012 0.000004 0.006062 0.000316 0.007097 -0.006147 15 H 0.000000 0.000000 -0.000008 -0.000104 -0.000078 -0.000152 16 H 0.000003 -0.000000 0.000011 0.000257 0.006138 -0.000057 17 H -0.000006 -0.000001 0.000571 0.002237 0.000470 -0.000198 13 14 15 16 17 1 C -0.038698 -0.062175 0.368557 0.365010 0.339466 2 C 0.248360 0.369018 -0.025193 -0.028269 -0.018273 3 C -0.029718 -0.060172 0.005725 -0.008671 -0.002691 4 C 0.001779 -0.001023 0.000101 0.000030 -0.000603 5 C -0.000022 0.000034 -0.000002 -0.000081 0.000175 6 H 0.000000 0.000004 -0.000000 0.000002 -0.000002 7 H -0.000000 -0.000012 0.000000 0.000003 -0.000006 8 H -0.000000 0.000004 0.000000 -0.000000 -0.000001 9 F 0.000001 0.006062 -0.000008 0.000011 0.000571 10 H 0.000010 0.000316 -0.000104 0.000257 0.002237 11 H 0.001302 0.007097 -0.000078 0.006138 0.000470 12 H 0.001501 -0.006147 -0.000152 -0.000057 -0.000198 13 F 9.175011 -0.033565 0.000956 0.000716 0.002439 14 H -0.033565 0.643752 -0.004943 0.005909 0.001369 15 H 0.000956 -0.004943 0.546756 -0.029803 -0.025174 16 H 0.000716 0.005909 -0.029803 0.565058 -0.028508 17 H 0.002439 0.001369 -0.025174 -0.028508 0.575448 Mulliken charges: 1 1 C -0.483532 2 C 0.229413 3 C -0.325913 4 C 0.214408 5 C -0.472610 6 H 0.162231 7 H 0.147717 8 H 0.159086 9 F -0.328357 10 H 0.124107 11 H 0.143113 12 H 0.157038 13 F -0.330074 14 H 0.134474 15 H 0.163363 16 H 0.152257 17 H 0.153281 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014632 2 C 0.363887 3 C -0.025763 4 C 0.338516 5 C -0.003577 9 F -0.328357 13 F -0.330074 Electronic spatial extent (au): = 982.3250 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0320 Y= 0.3667 Z= 1.5823 Tot= 1.9244 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.8028 YY= -42.7013 ZZ= -42.5982 XY= -4.0443 XZ= 1.6667 YZ= 0.7522 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1020 YY= 0.9995 ZZ= 1.1026 XY= -4.0443 XZ= 1.6667 YZ= 0.7522 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.4350 YYY= -0.8846 ZZZ= -9.3826 XYY= -0.3496 XXY= 5.4326 XXZ= 1.0483 XZZ= -4.4328 YZZ= -2.4065 YYZ= -3.2011 XYZ= 3.0772 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -812.6963 YYYY= -202.4421 ZZZZ= -153.4409 XXXY= 8.6803 XXXZ= -6.2417 YYYX= 23.1082 YYYZ= -2.6160 ZZZX= -4.2996 ZZZY= -6.0897 XXYY= -169.8423 XXZZ= -162.6777 YYZZ= -59.9999 XXYZ= -0.3277 YYXZ= -1.9564 ZZXY= 6.6437 N-N= 3.296234494757D+02 E-N=-1.590020499497D+03 KE= 3.930466713931D+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 -0.001798302 0.000253328 -0.000127006 2 6 -0.000972178 -0.008742620 -0.004365735 3 6 0.000182292 0.003069250 0.002779671 4 6 0.002799470 0.004170521 -0.002386332 5 6 -0.000294606 -0.000009677 0.000433239 6 1 -0.000040764 -0.000034205 -0.000121423 7 1 -0.000326186 -0.000159410 0.000040604 8 1 0.000051866 0.000120209 -0.000060326 9 9 -0.003999009 -0.002270101 0.000865452 10 1 0.001737401 -0.000825328 0.002088803 11 1 -0.000388668 0.000254284 0.000162967 12 1 0.000543190 0.000177804 -0.000374754 13 9 0.002397683 0.001967250 0.002603763 14 1 0.001528065 0.001178395 -0.000490212 15 1 0.000154189 -0.000240707 -0.000229278 16 1 0.000190454 0.000368853 -0.000303573 17 1 -0.001764896 0.000722153 -0.000515859 ------------------------------------------------------------------- Cartesian Forces: Max 0.008742620 RMS 0.001998205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009620382 RMS 0.001765862 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 --- 0.00404 0.00404 0.00474 0.00474 0.03388 Eigenvalues --- 0.04199 0.04199 0.04841 0.05181 0.05181 Eigenvalues --- 0.05631 0.05631 0.05744 0.05744 0.08697 Eigenvalues --- 0.09602 0.09602 0.12462 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16893 Eigenvalues --- 0.16893 0.21989 0.23188 0.23188 0.29667 Eigenvalues --- 0.29667 0.30168 0.30168 0.33657 0.33657 Eigenvalues --- 0.33868 0.33928 0.34167 0.34167 0.34171 Eigenvalues --- 0.34171 0.34310 0.34310 0.45909 0.45909 RFO step: Lambda=-2.55945956D-03 EMin= 4.03836919D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.09675890 RMS(Int)= 0.00274988 Iteration 2 RMS(Cart)= 0.00483088 RMS(Int)= 0.00016334 Iteration 3 RMS(Cart)= 0.00001092 RMS(Int)= 0.00016319 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016319 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87630 0.00117 0.00000 0.00386 0.00386 2.88016 R2 2.06810 -0.00008 0.00000 -0.00023 -0.00023 2.06787 R3 2.07043 0.00049 0.00000 0.00143 0.00143 2.07186 R4 2.07050 -0.00115 0.00000 -0.00334 -0.00334 2.06716 R5 2.88632 0.00161 0.00000 0.00536 0.00536 2.89168 R6 2.64234 0.00123 0.00000 0.00267 0.00267 2.64501 R7 2.07913 -0.00188 0.00000 -0.00554 -0.00554 2.07359 R8 2.88632 -0.00103 0.00000 -0.00346 -0.00346 2.88286 R9 2.07553 -0.00002 0.00000 -0.00005 -0.00005 2.07548 R10 2.07452 -0.00041 0.00000 -0.00120 -0.00120 2.07332 R11 2.87630 -0.00048 0.00000 -0.00158 -0.00158 2.87472 R12 2.64234 0.00383 0.00000 0.00830 0.00830 2.65064 R13 2.07913 -0.00199 0.00000 -0.00586 -0.00586 2.07327 R14 2.06810 0.00004 0.00000 0.00010 0.00010 2.06820 R15 2.07050 -0.00030 0.00000 -0.00086 -0.00086 2.06964 R16 2.07043 -0.00005 0.00000 -0.00014 -0.00014 2.07029 A1 1.92002 -0.00007 0.00000 -0.00273 -0.00272 1.91730 A2 1.92706 0.00009 0.00000 0.00233 0.00230 1.92936 A3 1.93819 0.00138 0.00000 0.00903 0.00901 1.94719 A4 1.88990 -0.00014 0.00000 -0.00192 -0.00191 1.88799 A5 1.89326 -0.00107 0.00000 -0.00995 -0.00993 1.88332 A6 1.89432 -0.00025 0.00000 0.00284 0.00279 1.89710 A7 1.97913 0.00962 0.00000 0.04180 0.04166 2.02079 A8 1.88332 -0.00064 0.00000 -0.00519 -0.00457 1.87875 A9 1.91814 -0.00256 0.00000 0.00632 0.00589 1.92403 A10 1.90422 -0.00679 0.00000 -0.04439 -0.04430 1.85991 A11 1.91276 -0.00222 0.00000 -0.00186 -0.00263 1.91013 A12 1.86240 0.00216 0.00000 0.00035 0.00009 1.86248 A13 2.00605 0.00139 0.00000 0.00732 0.00702 2.01306 A14 1.89001 0.00005 0.00000 0.01483 0.01451 1.90452 A15 1.90091 -0.00083 0.00000 -0.01721 -0.01727 1.88363 A16 1.89001 0.00052 0.00000 0.01873 0.01845 1.90847 A17 1.90091 -0.00121 0.00000 -0.01999 -0.02002 1.88089 A18 1.87148 0.00003 0.00000 -0.00395 -0.00373 1.86775 A19 1.97913 0.00003 0.00000 0.00046 0.00041 1.97954 A20 1.90422 -0.00263 0.00000 -0.01920 -0.01915 1.88506 A21 1.91276 0.00192 0.00000 0.01894 0.01896 1.93172 A22 1.88332 0.00205 0.00000 0.00707 0.00702 1.89035 A23 1.91814 -0.00120 0.00000 -0.00268 -0.00277 1.91537 A24 1.86240 -0.00022 0.00000 -0.00547 -0.00537 1.85702 A25 1.92002 -0.00009 0.00000 -0.00032 -0.00032 1.91970 A26 1.93819 -0.00034 0.00000 -0.00259 -0.00259 1.93560 A27 1.92706 0.00017 0.00000 0.00134 0.00134 1.92840 A28 1.89326 0.00016 0.00000 0.00042 0.00042 1.89367 A29 1.88990 0.00007 0.00000 0.00143 0.00143 1.89133 A30 1.89432 0.00004 0.00000 -0.00020 -0.00020 1.89412 D1 -3.07655 0.00174 0.00000 0.04882 0.04892 -3.02763 D2 -0.96529 -0.00115 0.00000 0.01579 0.01584 -0.94944 D3 1.05919 -0.00030 0.00000 0.01668 0.01652 1.07572 D4 -0.99165 0.00159 0.00000 0.04618 0.04627 -0.94538 D5 1.11962 -0.00130 0.00000 0.01315 0.01319 1.13281 D6 -3.13909 -0.00046 0.00000 0.01405 0.01387 -3.12522 D7 1.11048 0.00224 0.00000 0.05723 0.05735 1.16783 D8 -3.06144 -0.00065 0.00000 0.02420 0.02427 -3.03717 D9 -1.03696 0.00019 0.00000 0.02510 0.02496 -1.01201 D10 -1.04214 -0.00179 0.00000 -0.11036 -0.11060 -1.15274 D11 1.07340 -0.00016 0.00000 -0.07028 -0.07041 1.00299 D12 3.10312 -0.00055 0.00000 -0.07613 -0.07637 3.02675 D13 3.14159 -0.00250 0.00000 -0.09987 -0.09964 3.04196 D14 -1.02606 -0.00087 0.00000 -0.05979 -0.05945 -1.08550 D15 1.00367 -0.00125 0.00000 -0.06564 -0.06541 0.93826 D16 1.10826 0.00003 0.00000 -0.07393 -0.07403 1.03423 D17 -3.05939 0.00166 0.00000 -0.03384 -0.03384 -3.09323 D18 -1.02967 0.00128 0.00000 -0.03969 -0.03980 -1.06947 D19 3.04440 0.00122 0.00000 0.13564 0.13570 -3.10309 D20 -1.13933 0.00200 0.00000 0.13142 0.13151 -1.00782 D21 0.89400 0.00132 0.00000 0.12459 0.12458 1.01858 D22 0.92886 -0.00015 0.00000 0.09768 0.09759 1.02645 D23 3.02832 0.00063 0.00000 0.09346 0.09341 3.12172 D24 -1.22154 -0.00006 0.00000 0.08663 0.08647 -1.13506 D25 -1.10086 0.00017 0.00000 0.10290 0.10297 -0.99790 D26 0.99859 0.00095 0.00000 0.09868 0.09878 1.09737 D27 3.03193 0.00027 0.00000 0.09184 0.09184 3.12377 D28 3.07655 -0.00109 0.00000 -0.01295 -0.01295 3.06360 D29 -1.11048 -0.00117 0.00000 -0.01431 -0.01431 -1.12478 D30 0.99165 -0.00123 0.00000 -0.01536 -0.01536 0.97629 D31 0.96529 0.00078 0.00000 0.00604 0.00605 0.97134 D32 3.06144 0.00070 0.00000 0.00469 0.00470 3.06614 D33 -1.11962 0.00063 0.00000 0.00363 0.00364 -1.11597 D34 -1.05919 0.00053 0.00000 0.01003 0.01001 -1.04918 D35 1.03696 0.00045 0.00000 0.00867 0.00866 1.04562 D36 3.13909 0.00039 0.00000 0.00762 0.00761 -3.13649 Item Value Threshold Converged? Maximum Force 0.009620 0.000450 NO RMS Force 0.001766 0.000300 NO Maximum Displacement 0.259703 0.001800 NO RMS Displacement 0.097384 0.001200 NO Predicted change in Energy=-1.504708D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.094626 0.021291 -0.020580 2 6 0 0.026724 -0.031566 1.497776 3 6 0 1.451465 0.018818 2.053765 4 6 0 2.325170 -1.186692 1.721088 5 6 0 3.713500 -1.116122 2.338926 6 1 0 4.262468 -2.040071 2.132129 7 1 0 4.281756 -0.274881 1.927981 8 1 0 3.643963 -0.991685 3.425165 9 9 0 1.683726 -2.334843 2.208691 10 1 0 2.409063 -1.316431 0.634893 11 1 0 1.943962 0.934133 1.698934 12 1 0 1.385114 0.092876 3.146403 13 9 0 -0.643504 1.082590 2.015997 14 1 0 -0.486836 -0.918860 1.888958 15 1 0 -1.148121 0.096457 -0.306799 16 1 0 0.431133 0.897325 -0.418313 17 1 0 0.317712 -0.877426 -0.488432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524114 0.000000 3 C 2.587144 1.530213 0.000000 4 C 3.216838 2.582062 1.525546 0.000000 5 C 4.621991 3.933969 2.546803 1.521237 0.000000 6 H 5.278981 4.730541 3.485240 2.156462 1.094446 7 H 4.799722 4.283641 2.848267 2.168510 1.095207 8 H 5.184238 4.209641 2.776490 2.163589 1.095552 9 F 3.699129 2.925088 2.370162 1.402660 2.371122 10 H 2.913350 2.840948 2.170963 1.097128 2.155320 11 H 2.818838 2.156118 1.098299 2.154927 2.782876 12 H 3.496360 2.139785 1.097153 2.133665 2.745009 13 F 2.361200 1.399679 2.349880 3.748285 4.891022 14 H 2.164266 1.097295 2.159493 2.829716 4.228971 15 H 1.094268 2.157114 3.512285 4.221677 5.666177 16 H 1.096381 2.167437 2.814964 3.536600 4.736060 17 H 1.093893 2.178342 2.924281 3.001252 4.425190 6 7 8 9 10 6 H 0.000000 7 H 1.777061 0.000000 8 H 1.775839 1.778243 0.000000 9 F 2.596663 3.327462 2.669534 0.000000 10 H 2.490076 2.502775 3.068559 2.010003 0.000000 11 H 3.795921 2.641867 3.094940 3.318701 2.532497 12 H 3.722550 3.163911 2.521186 2.619598 3.056518 13 F 5.816619 5.109664 4.966965 4.139080 4.120791 14 H 4.885911 4.812037 4.407804 2.611240 3.180719 15 H 6.307741 5.883511 6.170549 4.500919 3.941649 16 H 5.460052 4.659019 5.353779 4.349373 3.149947 17 H 4.876493 4.681428 5.137435 3.356267 2.414195 11 12 13 14 15 11 H 0.000000 12 H 1.764991 0.000000 13 F 2.611044 2.524409 0.000000 14 H 3.062429 2.471634 2.011588 0.000000 15 H 3.779636 4.282745 2.573418 2.507891 0.000000 16 H 2.602449 3.776826 2.667401 3.076475 1.774224 17 H 3.272767 3.910609 3.322312 2.510178 1.769210 16 17 16 H 0.000000 17 H 1.779754 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 -1.801912 1.061759 0.721139 2 6 0 -1.273081 0.023212 -0.261043 3 6 0 0.029440 -0.671457 0.141979 4 6 0 1.260169 0.228449 0.194547 5 6 0 2.538948 -0.516081 0.547482 6 1 0 3.395036 0.163510 0.491969 7 1 0 2.485445 -0.925460 1.561891 8 1 0 2.707666 -1.341695 -0.152610 9 9 0 1.424882 0.812101 -1.070236 10 1 0 1.105971 1.054952 0.899392 11 1 0 -0.108521 -1.156592 1.117618 12 1 0 0.227364 -1.467108 -0.587068 13 9 0 -2.241017 -0.980951 -0.378765 14 1 0 -1.156771 0.467749 -1.257495 15 1 0 -2.787451 1.410766 0.398138 16 1 0 -1.904293 0.627235 1.722517 17 1 0 -1.140607 1.930994 0.782027 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4996885 1.3440865 1.2731582 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 329.4812126739 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= 3.00D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/442739/Gau-6748.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999847 -0.010564 0.000857 -0.013942 Ang= -2.01 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) = -396.238145687 A.U. after 11 cycles NFock= 11 Conv=0.24D-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 0.001015755 0.000838441 0.001605215 2 6 0.000582418 -0.003121023 -0.001233131 3 6 0.000883512 -0.000489603 0.000435656 4 6 0.000509050 0.002902489 -0.001155340 5 6 -0.000492317 -0.000870048 0.000322759 6 1 0.000182817 0.000067721 -0.000059588 7 1 -0.000129588 0.000123737 -0.000126896 8 1 0.000000939 0.000017189 -0.000076984 9 9 -0.001297502 -0.001914565 0.000714228 10 1 0.000050610 -0.000008764 -0.000897768 11 1 -0.000435585 -0.000351450 -0.000623063 12 1 -0.000834326 0.000941540 -0.000068105 13 9 -0.001628583 0.002978309 0.001208405 14 1 0.000998813 -0.000121344 -0.000635302 15 1 -0.000199900 0.000000064 0.000512738 16 1 -0.000004256 -0.000186662 -0.000023531 17 1 0.000798144 -0.000806029 0.000100708 ------------------------------------------------------------------- Cartesian Forces: Max 0.003121023 RMS 0.001022593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003597800 RMS 0.000853597 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.15D-03 DEPred=-1.50D-03 R= 7.64D-01 TightC=F SS= 1.41D+00 RLast= 4.15D-01 DXNew= 5.0454D-01 1.2437D+00 Trust test= 7.64D-01 RLast= 4.15D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00397 0.00428 0.00474 0.00494 0.03406 Eigenvalues --- 0.04099 0.04182 0.04878 0.05184 0.05245 Eigenvalues --- 0.05566 0.05646 0.05739 0.05753 0.08775 Eigenvalues --- 0.09682 0.09998 0.12557 0.15901 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16063 0.16525 Eigenvalues --- 0.17058 0.21618 0.23088 0.25244 0.29631 Eigenvalues --- 0.29858 0.30160 0.31235 0.33553 0.33802 Eigenvalues --- 0.33885 0.33930 0.34166 0.34169 0.34171 Eigenvalues --- 0.34309 0.34310 0.34452 0.45418 0.46407 RFO step: Lambda=-3.09154153D-04 EMin= 3.97322141D-03 Quartic linear search produced a step of -0.05501. Iteration 1 RMS(Cart)= 0.02911102 RMS(Int)= 0.00030512 Iteration 2 RMS(Cart)= 0.00044002 RMS(Int)= 0.00001797 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00001797 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88016 -0.00232 -0.00021 -0.00666 -0.00688 2.87328 R2 2.06787 0.00006 0.00001 0.00013 0.00014 2.06801 R3 2.07186 -0.00014 -0.00008 -0.00019 -0.00027 2.07159 R4 2.06716 0.00092 0.00018 0.00206 0.00225 2.06940 R5 2.89168 -0.00200 -0.00030 -0.00557 -0.00587 2.88582 R6 2.64501 0.00360 -0.00015 0.00771 0.00757 2.65258 R7 2.07359 -0.00060 0.00030 -0.00242 -0.00212 2.07147 R8 2.88286 -0.00065 0.00019 -0.00252 -0.00233 2.88053 R9 2.07548 -0.00029 0.00000 -0.00080 -0.00080 2.07469 R10 2.07332 0.00005 0.00007 -0.00004 0.00003 2.07335 R11 2.87472 -0.00041 0.00009 -0.00148 -0.00139 2.87333 R12 2.65064 0.00241 -0.00046 0.00606 0.00561 2.65625 R13 2.07327 0.00089 0.00032 0.00168 0.00200 2.07527 R14 2.06820 0.00005 -0.00001 0.00014 0.00013 2.06834 R15 2.06964 0.00007 0.00005 0.00009 0.00013 2.06978 R16 2.07029 -0.00007 0.00001 -0.00022 -0.00021 2.07008 A1 1.91730 -0.00063 0.00015 -0.00370 -0.00356 1.91374 A2 1.92936 0.00035 -0.00013 0.00247 0.00234 1.93170 A3 1.94719 -0.00075 -0.00050 -0.00365 -0.00415 1.94305 A4 1.88799 0.00026 0.00011 0.00220 0.00231 1.89030 A5 1.88332 0.00069 0.00055 0.00245 0.00299 1.88631 A6 1.89710 0.00013 -0.00015 0.00044 0.00029 1.89739 A7 2.02079 -0.00238 -0.00229 -0.00615 -0.00846 2.01233 A8 1.87875 0.00066 0.00025 0.00392 0.00414 1.88289 A9 1.92403 0.00062 -0.00032 -0.00087 -0.00123 1.92279 A10 1.85991 0.00089 0.00244 -0.00063 0.00182 1.86173 A11 1.91013 0.00040 0.00014 -0.00387 -0.00373 1.90640 A12 1.86248 -0.00001 -0.00000 0.00917 0.00918 1.87166 A13 2.01306 -0.00302 -0.00039 -0.01340 -0.01377 1.99929 A14 1.90452 0.00082 -0.00080 -0.00003 -0.00083 1.90369 A15 1.88363 0.00005 0.00095 -0.00408 -0.00306 1.88057 A16 1.90847 0.00073 -0.00102 0.00274 0.00167 1.91013 A17 1.88089 0.00194 0.00110 0.01274 0.01382 1.89471 A18 1.86775 -0.00037 0.00020 0.00322 0.00337 1.87112 A19 1.97954 0.00069 -0.00002 0.00324 0.00322 1.98276 A20 1.88506 -0.00030 0.00105 -0.00448 -0.00342 1.88164 A21 1.93172 -0.00031 -0.00104 0.00134 0.00029 1.93200 A22 1.89035 -0.00017 -0.00039 0.00022 -0.00016 1.89019 A23 1.91537 -0.00004 0.00015 0.00109 0.00125 1.91662 A24 1.85702 0.00009 0.00030 -0.00188 -0.00159 1.85543 A25 1.91970 0.00027 0.00002 0.00188 0.00189 1.92159 A26 1.93560 -0.00037 0.00014 -0.00303 -0.00288 1.93272 A27 1.92840 0.00003 -0.00007 0.00053 0.00046 1.92886 A28 1.89367 0.00000 -0.00002 -0.00030 -0.00032 1.89336 A29 1.89133 -0.00003 -0.00008 0.00103 0.00095 1.89228 A30 1.89412 0.00010 0.00001 -0.00007 -0.00006 1.89406 D1 -3.02763 -0.00042 -0.00269 -0.01018 -0.01286 -3.04050 D2 -0.94944 -0.00031 -0.00087 -0.01201 -0.01289 -0.96233 D3 1.07572 0.00039 -0.00091 0.00067 -0.00023 1.07549 D4 -0.94538 -0.00027 -0.00255 -0.00826 -0.01080 -0.95618 D5 1.13281 -0.00017 -0.00073 -0.01009 -0.01083 1.12198 D6 -3.12522 0.00053 -0.00076 0.00259 0.00183 -3.12338 D7 1.16783 -0.00038 -0.00316 -0.00847 -0.01162 1.15620 D8 -3.03717 -0.00027 -0.00134 -0.01030 -0.01165 -3.04882 D9 -1.01201 0.00042 -0.00137 0.00238 0.00101 -1.01100 D10 -1.15274 0.00059 0.00608 -0.00690 -0.00081 -1.15354 D11 1.00299 0.00001 0.00387 -0.01306 -0.00918 0.99382 D12 3.02675 0.00003 0.00420 -0.01148 -0.00729 3.01946 D13 3.04196 0.00057 0.00548 -0.00762 -0.00215 3.03980 D14 -1.08550 -0.00001 0.00327 -0.01379 -0.01052 -1.09602 D15 0.93826 0.00001 0.00360 -0.01221 -0.00864 0.92962 D16 1.03423 -0.00008 0.00407 -0.01610 -0.01201 1.02222 D17 -3.09323 -0.00066 0.00186 -0.02227 -0.02038 -3.11360 D18 -1.06947 -0.00064 0.00219 -0.02069 -0.01850 -1.08796 D19 -3.10309 0.00022 -0.00747 0.05358 0.04613 -3.05695 D20 -1.00782 0.00024 -0.00723 0.05280 0.04559 -0.96223 D21 1.01858 0.00000 -0.00685 0.04868 0.04186 1.06044 D22 1.02645 0.00076 -0.00537 0.06124 0.05589 1.08235 D23 3.12172 0.00077 -0.00514 0.06047 0.05535 -3.10612 D24 -1.13506 0.00054 -0.00476 0.05635 0.05162 -1.08345 D25 -0.99790 -0.00025 -0.00566 0.04902 0.04331 -0.95459 D26 1.09737 -0.00023 -0.00543 0.04824 0.04276 1.14013 D27 3.12377 -0.00047 -0.00505 0.04412 0.03903 -3.12038 D28 3.06360 0.00006 0.00071 0.00424 0.00495 3.06855 D29 -1.12478 0.00001 0.00079 0.00315 0.00394 -1.12085 D30 0.97629 -0.00009 0.00085 0.00143 0.00227 0.97856 D31 0.97134 0.00011 -0.00033 0.00767 0.00734 0.97868 D32 3.06614 0.00006 -0.00026 0.00659 0.00633 3.07247 D33 -1.11597 -0.00004 -0.00020 0.00487 0.00466 -1.11131 D34 -1.04918 0.00013 -0.00055 0.00920 0.00865 -1.04053 D35 1.04562 0.00007 -0.00048 0.00812 0.00764 1.05326 D36 -3.13649 -0.00003 -0.00042 0.00639 0.00598 -3.13051 Item Value Threshold Converged? Maximum Force 0.003598 0.000450 NO RMS Force 0.000854 0.000300 NO Maximum Displacement 0.093762 0.001800 NO RMS Displacement 0.029166 0.001200 NO Predicted change in Energy=-1.686805D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.092641 0.007671 -0.008553 2 6 0 0.032937 -0.030475 1.506248 3 6 0 1.460216 0.040124 2.044717 4 6 0 2.326024 -1.167360 1.704295 5 6 0 3.703304 -1.129676 2.347411 6 1 0 4.246710 -2.053870 2.127088 7 1 0 4.286451 -0.284668 1.965920 8 1 0 3.616627 -1.029962 3.434854 9 9 0 1.657888 -2.317386 2.159074 10 1 0 2.426117 -1.278814 0.616374 11 1 0 1.941043 0.952412 1.668065 12 1 0 1.401662 0.131155 3.136533 13 9 0 -0.648023 1.082729 2.023352 14 1 0 -0.459044 -0.925726 1.903836 15 1 0 -1.149302 0.056088 -0.289099 16 1 0 0.412799 0.890633 -0.416776 17 1 0 0.339903 -0.887964 -0.466751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520475 0.000000 3 C 2.574555 1.527108 0.000000 4 C 3.188180 2.567096 1.524313 0.000000 5 C 4.610133 3.922677 2.547842 1.520499 0.000000 6 H 5.257459 4.715448 3.486566 2.157240 1.094516 7 H 4.812530 4.285824 2.845927 2.165840 1.095278 8 H 5.166469 4.190624 2.779869 2.163185 1.095440 9 F 3.628891 2.880384 2.368545 1.405628 2.372732 10 H 2.896501 2.842101 2.170881 1.098186 2.156372 11 H 2.799903 2.152469 1.097876 2.154753 2.811079 12 H 3.484215 2.134798 1.097168 2.142870 2.740431 13 F 2.364917 1.403683 2.352053 3.742948 4.892218 14 H 2.159331 1.096173 2.153200 2.802643 4.190883 15 H 1.094342 2.151384 3.500934 4.189074 5.648452 16 H 1.096238 2.165815 2.807025 3.520612 4.748663 17 H 1.095081 2.173072 2.902399 2.955703 4.392084 6 7 8 9 10 6 H 0.000000 7 H 1.776972 0.000000 8 H 1.776413 1.778171 0.000000 9 F 2.602396 3.328452 2.668658 0.000000 10 H 2.489483 2.504085 3.069702 2.012146 0.000000 11 H 3.816351 2.668336 3.139893 3.318562 2.513905 12 H 3.726608 3.140899 2.518583 2.648855 3.064102 13 F 5.814415 5.120752 4.964176 4.110526 4.123931 14 H 4.844241 4.789001 4.354995 2.546226 3.179054 15 H 6.277486 5.894797 6.145032 4.416701 3.922431 16 H 5.462619 4.697206 5.365468 4.298445 3.134859 17 H 4.832233 4.675157 5.097019 3.267306 2.382900 11 12 13 14 15 11 H 0.000000 12 H 1.766860 0.000000 13 F 2.616578 2.519102 0.000000 14 H 3.056700 2.469568 2.020863 0.000000 15 H 3.766182 4.271769 2.579283 2.499876 0.000000 16 H 2.585712 3.765721 2.667671 3.073192 1.775649 17 H 3.241616 3.892248 3.325694 2.501885 1.772153 16 17 16 H 0.000000 17 H 1.780791 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 -1.776425 1.062162 0.720083 2 6 0 -1.261574 0.018876 -0.258860 3 6 0 0.028794 -0.684633 0.155970 4 6 0 1.255084 0.219372 0.206131 5 6 0 2.547186 -0.523498 0.507021 6 1 0 3.397074 0.164306 0.456194 7 1 0 2.516726 -0.964305 1.509216 8 1 0 2.707242 -1.325901 -0.221345 9 9 0 1.384161 0.838856 -1.049006 10 1 0 1.111835 1.027621 0.935670 11 1 0 -0.118579 -1.155346 1.136807 12 1 0 0.217626 -1.489582 -0.565264 13 9 0 -2.242135 -0.978000 -0.381592 14 1 0 -1.126449 0.465494 -1.250762 15 1 0 -2.750794 1.431417 0.385660 16 1 0 -1.897062 0.628770 1.719761 17 1 0 -1.094234 1.916146 0.787374 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5126071 1.3612529 1.2808867 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 330.1349404582 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= 2.97D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/442739/Gau-6748.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999981 -0.005566 -0.002782 0.000021 Ang= -0.71 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) = -396.238334510 A.U. after 10 cycles NFock= 10 Conv=0.29D-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 -0.000200653 0.000462209 0.000214585 2 6 0.000527098 -0.000893918 -0.000572155 3 6 0.000563730 0.000057322 0.000548913 4 6 0.000435241 0.001169557 -0.000260740 5 6 -0.000282272 -0.000706501 0.000060906 6 1 0.000108819 0.000091423 -0.000043144 7 1 0.000003781 0.000137828 -0.000033017 8 1 -0.000041927 -0.000014211 -0.000084451 9 9 -0.000198415 -0.001208983 0.000323454 10 1 -0.000047385 0.000231447 -0.000042965 11 1 0.000049356 -0.000124399 -0.000216165 12 1 0.000065954 0.000380057 -0.000061204 13 9 -0.000762634 0.000176017 0.000116991 14 1 -0.000256779 0.000464783 0.000111567 15 1 -0.000019288 -0.000005116 -0.000230376 16 1 -0.000051119 -0.000105984 -0.000023990 17 1 0.000106494 -0.000111530 0.000191792 ------------------------------------------------------------------- Cartesian Forces: Max 0.001208983 RMS 0.000383873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001188274 RMS 0.000270127 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.89D-04 DEPred=-1.69D-04 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.53D-01 DXNew= 8.4853D-01 4.5809D-01 Trust test= 1.12D+00 RLast= 1.53D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00333 0.00430 0.00477 0.00497 0.03497 Eigenvalues --- 0.04129 0.04254 0.04885 0.05233 0.05540 Eigenvalues --- 0.05609 0.05657 0.05715 0.05762 0.08724 Eigenvalues --- 0.09722 0.09964 0.12319 0.15866 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.16197 0.16998 Eigenvalues --- 0.17509 0.21049 0.23084 0.24187 0.29621 Eigenvalues --- 0.29897 0.30130 0.32129 0.33450 0.33816 Eigenvalues --- 0.33899 0.33940 0.34166 0.34169 0.34172 Eigenvalues --- 0.34306 0.34310 0.34591 0.42996 0.46661 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.40984577D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.57417 -0.57417 Iteration 1 RMS(Cart)= 0.01895796 RMS(Int)= 0.00016623 Iteration 2 RMS(Cart)= 0.00021259 RMS(Int)= 0.00001312 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001312 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87328 -0.00013 -0.00395 0.00258 -0.00137 2.87191 R2 2.06801 0.00008 0.00008 0.00020 0.00028 2.06828 R3 2.07159 -0.00010 -0.00016 -0.00019 -0.00035 2.07124 R4 2.06940 0.00005 0.00129 -0.00087 0.00042 2.06982 R5 2.88582 0.00068 -0.00337 0.00538 0.00201 2.88782 R6 2.65258 0.00055 0.00434 -0.00182 0.00253 2.65510 R7 2.07147 -0.00022 -0.00122 0.00001 -0.00120 2.07026 R8 2.88053 0.00024 -0.00134 0.00189 0.00055 2.88109 R9 2.07469 -0.00001 -0.00046 0.00032 -0.00014 2.07455 R10 2.07335 -0.00003 0.00002 -0.00015 -0.00014 2.07321 R11 2.87333 -0.00025 -0.00080 -0.00039 -0.00119 2.87214 R12 2.65625 0.00119 0.00322 0.00079 0.00401 2.66026 R13 2.07527 0.00001 0.00115 -0.00095 0.00019 2.07546 R14 2.06834 -0.00001 0.00008 -0.00011 -0.00003 2.06831 R15 2.06978 0.00012 0.00008 0.00033 0.00041 2.07018 R16 2.07008 -0.00008 -0.00012 -0.00019 -0.00031 2.06977 A1 1.91374 0.00038 -0.00204 0.00480 0.00275 1.91649 A2 1.93170 0.00011 0.00135 -0.00016 0.00118 1.93289 A3 1.94305 -0.00044 -0.00238 -0.00174 -0.00412 1.93892 A4 1.89030 -0.00015 0.00132 -0.00110 0.00022 1.89052 A5 1.88631 0.00001 0.00172 -0.00151 0.00021 1.88652 A6 1.89739 0.00009 0.00017 -0.00035 -0.00018 1.89721 A7 2.01233 -0.00044 -0.00486 0.00373 -0.00114 2.01118 A8 1.88289 -0.00013 0.00238 -0.00260 -0.00022 1.88267 A9 1.92279 0.00018 -0.00071 0.00128 0.00054 1.92333 A10 1.86173 0.00056 0.00105 0.00265 0.00371 1.86544 A11 1.90640 0.00016 -0.00214 0.00336 0.00119 1.90759 A12 1.87166 -0.00034 0.00527 -0.00960 -0.00433 1.86733 A13 1.99929 -0.00059 -0.00791 0.00285 -0.00507 1.99422 A14 1.90369 0.00022 -0.00048 -0.00057 -0.00109 1.90260 A15 1.88057 0.00013 -0.00176 0.00389 0.00218 1.88275 A16 1.91013 -0.00005 0.00096 -0.00404 -0.00315 1.90699 A17 1.89471 0.00043 0.00793 -0.00056 0.00736 1.90207 A18 1.87112 -0.00012 0.00193 -0.00173 0.00018 1.87130 A19 1.98276 0.00047 0.00185 0.00143 0.00327 1.98603 A20 1.88164 0.00041 -0.00197 0.00538 0.00342 1.88505 A21 1.93200 -0.00047 0.00016 -0.00396 -0.00380 1.92821 A22 1.89019 -0.00057 -0.00009 -0.00224 -0.00234 1.88785 A23 1.91662 0.00006 0.00071 -0.00098 -0.00027 1.91635 A24 1.85543 0.00007 -0.00091 0.00049 -0.00043 1.85500 A25 1.92159 0.00017 0.00109 0.00073 0.00182 1.92341 A26 1.93272 -0.00011 -0.00166 0.00013 -0.00153 1.93119 A27 1.92886 -0.00008 0.00026 -0.00072 -0.00046 1.92840 A28 1.89336 -0.00004 -0.00018 -0.00017 -0.00035 1.89300 A29 1.89228 0.00000 0.00055 0.00022 0.00076 1.89304 A30 1.89406 0.00004 -0.00003 -0.00018 -0.00022 1.89384 D1 -3.04050 -0.00015 -0.00739 0.00390 -0.00348 -3.04398 D2 -0.96233 0.00019 -0.00740 0.00776 0.00036 -0.96198 D3 1.07549 -0.00019 -0.00013 -0.00452 -0.00465 1.07083 D4 -0.95618 -0.00003 -0.00620 0.00548 -0.00071 -0.95690 D5 1.12198 0.00031 -0.00622 0.00934 0.00313 1.12511 D6 -3.12338 -0.00006 0.00105 -0.00294 -0.00189 -3.12527 D7 1.15620 -0.00014 -0.00667 0.00375 -0.00292 1.15328 D8 -3.04882 0.00020 -0.00669 0.00761 0.00092 -3.04790 D9 -1.01100 -0.00018 0.00058 -0.00467 -0.00409 -1.01509 D10 -1.15354 0.00018 -0.00046 0.00716 0.00669 -1.14686 D11 0.99382 -0.00013 -0.00527 0.00345 -0.00181 0.99200 D12 3.01946 -0.00009 -0.00419 0.00321 -0.00099 3.01847 D13 3.03980 0.00021 -0.00124 0.00626 0.00502 3.04482 D14 -1.09602 -0.00010 -0.00604 0.00255 -0.00348 -1.09950 D15 0.92962 -0.00005 -0.00496 0.00231 -0.00266 0.92696 D16 1.02222 0.00023 -0.00690 0.01441 0.00752 1.02975 D17 -3.11360 -0.00008 -0.01170 0.01071 -0.00097 -3.11458 D18 -1.08796 -0.00004 -0.01062 0.01047 -0.00015 -1.08811 D19 -3.05695 0.00005 0.02649 -0.00150 0.02500 -3.03195 D20 -0.96223 -0.00009 0.02617 0.00029 0.02649 -0.93575 D21 1.06044 -0.00001 0.02403 0.00183 0.02588 1.08631 D22 1.08235 0.00022 0.03209 0.00033 0.03242 1.11477 D23 -3.10612 0.00008 0.03178 0.00212 0.03390 -3.07222 D24 -1.08345 0.00015 0.02964 0.00366 0.03329 -1.05015 D25 -0.95459 0.00015 0.02487 0.00495 0.02980 -0.92479 D26 1.14013 0.00001 0.02455 0.00674 0.03128 1.17141 D27 -3.12038 0.00008 0.02241 0.00828 0.03067 -3.08971 D28 3.06855 0.00028 0.00284 0.01042 0.01326 3.08181 D29 -1.12085 0.00027 0.00226 0.01076 0.01302 -1.10783 D30 0.97856 0.00021 0.00130 0.01014 0.01144 0.99000 D31 0.97868 -0.00015 0.00422 0.00429 0.00851 0.98719 D32 3.07247 -0.00015 0.00363 0.00463 0.00826 3.08073 D33 -1.11131 -0.00021 0.00268 0.00401 0.00669 -1.10462 D34 -1.04053 0.00005 0.00497 0.00549 0.01047 -1.03006 D35 1.05326 0.00005 0.00439 0.00583 0.01022 1.06348 D36 -3.13051 -0.00001 0.00343 0.00521 0.00864 -3.12187 Item Value Threshold Converged? Maximum Force 0.001188 0.000450 NO RMS Force 0.000270 0.000300 YES Maximum Displacement 0.066851 0.001800 NO RMS Displacement 0.018965 0.001200 NO Predicted change in Energy=-3.232832D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.096262 -0.002411 -0.003342 2 6 0 0.035023 -0.027054 1.510526 3 6 0 1.465743 0.051647 2.041706 4 6 0 2.329636 -1.156074 1.695985 5 6 0 3.699600 -1.138464 2.353933 6 1 0 4.244974 -2.057126 2.116111 7 1 0 4.287339 -0.284541 1.999693 8 1 0 3.601270 -1.065337 3.442332 9 9 0 1.651735 -2.313007 2.124609 10 1 0 2.440948 -1.249884 0.607387 11 1 0 1.942130 0.960965 1.652647 12 1 0 1.414684 0.153214 3.132896 13 9 0 -0.651613 1.087406 2.021005 14 1 0 -0.453971 -0.918637 1.918157 15 1 0 -1.153583 0.037560 -0.283308 16 1 0 0.404533 0.877984 -0.422204 17 1 0 0.340486 -0.901327 -0.451548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519750 0.000000 3 C 2.573908 1.528170 0.000000 4 C 3.178621 2.564045 1.524606 0.000000 5 C 4.610416 3.921185 2.550287 1.519871 0.000000 6 H 5.249788 4.712920 3.489496 2.157990 1.094501 7 H 4.827806 4.288097 2.841864 2.164350 1.095494 8 H 5.164709 4.186648 2.787450 2.162177 1.095275 9 F 3.594791 2.866432 2.373405 1.407751 2.371896 10 H 2.892510 2.845953 2.168474 1.098289 2.155700 11 H 2.797398 2.152541 1.097803 2.152648 2.826324 12 H 3.484705 2.137298 1.097095 2.148507 2.737892 13 F 2.365184 1.405019 2.357207 3.745222 4.898816 14 H 2.158608 1.095536 2.154534 2.802535 4.182149 15 H 1.094489 2.152859 3.502393 4.180332 5.647252 16 H 1.096055 2.165890 2.807108 3.511430 4.757149 17 H 1.095302 2.169653 2.896666 2.938284 4.382990 6 7 8 9 10 6 H 0.000000 7 H 1.776909 0.000000 8 H 1.776755 1.778072 0.000000 9 F 2.605847 3.328166 2.663411 0.000000 10 H 2.486443 2.505906 3.068765 2.013715 0.000000 11 H 3.824495 2.678009 3.172005 3.320537 2.495845 12 H 3.732290 3.118962 2.522256 2.674898 3.065958 13 F 5.820111 5.126007 4.974082 4.108400 4.126158 14 H 4.838948 4.784218 4.334697 2.533946 3.195058 15 H 6.268121 5.909270 6.140472 4.380986 3.920650 16 H 5.459570 4.721571 5.378686 4.268980 3.120074 17 H 4.813914 4.686860 5.081526 3.216955 2.377977 11 12 13 14 15 11 H 0.000000 12 H 1.766861 0.000000 13 F 2.622819 2.525590 0.000000 14 H 3.056910 2.473121 2.018378 0.000000 15 H 3.766170 4.275491 2.581474 2.500044 0.000000 16 H 2.583814 3.766223 2.669939 3.072811 1.775762 17 H 3.234351 3.887698 3.324580 2.499392 1.772584 16 17 16 H 0.000000 17 H 1.780705 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 -1.766151 1.062392 0.718406 2 6 0 -1.258206 0.014999 -0.258632 3 6 0 0.029177 -0.694942 0.158421 4 6 0 1.254365 0.210758 0.213589 5 6 0 2.553642 -0.531049 0.481188 6 1 0 3.399025 0.163343 0.448333 7 1 0 2.531806 -1.004519 1.468840 8 1 0 2.713742 -1.308412 -0.273598 9 9 0 1.369360 0.863362 -1.028444 10 1 0 1.115199 1.000079 0.964484 11 1 0 -0.121480 -1.160635 1.141073 12 1 0 0.215321 -1.503706 -0.559123 13 9 0 -2.247912 -0.974492 -0.383006 14 1 0 -1.122029 0.458124 -1.251253 15 1 0 -2.737111 1.441263 0.384342 16 1 0 -1.889866 0.632391 1.718970 17 1 0 -1.074598 1.909298 0.783152 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5212240 1.3670550 1.2794861 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 330.2009947902 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= 2.96D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/442739/Gau-6748.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.005253 -0.001293 0.000142 Ang= -0.62 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) = -396.238371438 A.U. after 10 cycles NFock= 10 Conv=0.28D-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 0.000000133 -0.000093684 -0.000140361 2 6 -0.000226125 0.000046373 0.000064647 3 6 -0.000104534 -0.000014958 0.000153799 4 6 0.000148225 -0.000020427 -0.000145107 5 6 -0.000082978 -0.000107715 -0.000005772 6 1 -0.000023487 0.000058737 -0.000031289 7 1 0.000055948 0.000054593 0.000060979 8 1 -0.000025769 -0.000021733 0.000006054 9 9 0.000130025 -0.000034222 0.000007386 10 1 -0.000124410 0.000075413 0.000089340 11 1 0.000123121 -0.000001545 -0.000041544 12 1 0.000026958 0.000063523 -0.000048772 13 9 0.000142881 -0.000068536 -0.000013445 14 1 -0.000060058 0.000018019 0.000076933 15 1 0.000080278 -0.000006784 -0.000023965 16 1 -0.000005334 0.000018741 -0.000008471 17 1 -0.000054873 0.000034205 -0.000000412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226125 RMS 0.000078820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000181700 RMS 0.000070641 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 DE= -3.69D-05 DEPred=-3.23D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 9.76D-02 DXNew= 8.4853D-01 2.9280D-01 Trust test= 1.14D+00 RLast= 9.76D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00257 0.00449 0.00480 0.00515 0.03375 Eigenvalues --- 0.04116 0.04251 0.04928 0.05208 0.05550 Eigenvalues --- 0.05643 0.05677 0.05729 0.05759 0.08739 Eigenvalues --- 0.09727 0.09994 0.12066 0.15947 0.15989 Eigenvalues --- 0.16000 0.16000 0.16069 0.16201 0.16753 Eigenvalues --- 0.17525 0.21665 0.23135 0.24490 0.29631 Eigenvalues --- 0.30041 0.30161 0.32194 0.33499 0.33825 Eigenvalues --- 0.33912 0.33965 0.34155 0.34170 0.34182 Eigenvalues --- 0.34307 0.34346 0.34860 0.44199 0.46839 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-9.68743808D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.42736 -0.44110 0.01374 Iteration 1 RMS(Cart)= 0.01110234 RMS(Int)= 0.00006448 Iteration 2 RMS(Cart)= 0.00007546 RMS(Int)= 0.00000230 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87191 0.00017 -0.00049 0.00071 0.00022 2.87213 R2 2.06828 -0.00007 0.00012 -0.00033 -0.00021 2.06807 R3 2.07124 0.00002 -0.00014 0.00016 0.00002 2.07126 R4 2.06982 -0.00005 0.00015 -0.00018 -0.00003 2.06979 R5 2.88782 0.00013 0.00094 -0.00048 0.00046 2.88829 R6 2.65510 -0.00013 0.00098 -0.00068 0.00029 2.65539 R7 2.07026 0.00004 -0.00049 0.00039 -0.00010 2.07016 R8 2.88109 0.00004 0.00027 -0.00017 0.00010 2.88119 R9 2.07455 0.00007 -0.00005 0.00023 0.00018 2.07473 R10 2.07321 -0.00004 -0.00006 -0.00011 -0.00017 2.07304 R11 2.87214 -0.00006 -0.00049 0.00008 -0.00041 2.87173 R12 2.66026 -0.00003 0.00164 -0.00102 0.00061 2.66088 R13 2.07546 -0.00011 0.00006 -0.00034 -0.00028 2.07518 R14 2.06831 -0.00005 -0.00001 -0.00017 -0.00018 2.06812 R15 2.07018 0.00005 0.00017 0.00005 0.00022 2.07041 R16 2.06977 0.00001 -0.00013 0.00012 -0.00001 2.06975 A1 1.91649 0.00005 0.00122 -0.00078 0.00044 1.91693 A2 1.93289 -0.00001 0.00047 -0.00027 0.00021 1.93309 A3 1.93892 0.00003 -0.00170 0.00136 -0.00035 1.93858 A4 1.89052 -0.00003 0.00006 -0.00018 -0.00012 1.89040 A5 1.88652 -0.00005 0.00005 -0.00032 -0.00027 1.88625 A6 1.89721 -0.00000 -0.00008 0.00016 0.00007 1.89729 A7 2.01118 -0.00005 -0.00037 -0.00030 -0.00067 2.01051 A8 1.88267 0.00009 -0.00015 0.00065 0.00050 1.88316 A9 1.92333 0.00001 0.00025 0.00026 0.00051 1.92384 A10 1.86544 -0.00009 0.00156 -0.00227 -0.00071 1.86473 A11 1.90759 0.00005 0.00056 -0.00008 0.00049 1.90808 A12 1.86733 -0.00001 -0.00198 0.00186 -0.00012 1.86722 A13 1.99422 0.00012 -0.00198 0.00158 -0.00040 1.99382 A14 1.90260 0.00005 -0.00046 0.00037 -0.00010 1.90249 A15 1.88275 -0.00005 0.00097 -0.00032 0.00065 1.88340 A16 1.90699 -0.00018 -0.00137 -0.00126 -0.00263 1.90436 A17 1.90207 0.00006 0.00296 -0.00021 0.00275 1.90482 A18 1.87130 0.00001 0.00003 -0.00025 -0.00021 1.87109 A19 1.98603 -0.00001 0.00136 -0.00094 0.00041 1.98644 A20 1.88505 0.00018 0.00151 -0.00014 0.00137 1.88642 A21 1.92821 -0.00015 -0.00163 -0.00021 -0.00184 1.92637 A22 1.88785 -0.00016 -0.00100 -0.00014 -0.00114 1.88671 A23 1.91635 0.00015 -0.00013 0.00135 0.00122 1.91757 A24 1.85500 -0.00000 -0.00016 0.00011 -0.00005 1.85495 A25 1.92341 -0.00003 0.00075 -0.00068 0.00007 1.92348 A26 1.93119 0.00010 -0.00061 0.00116 0.00055 1.93173 A27 1.92840 -0.00005 -0.00020 -0.00030 -0.00051 1.92789 A28 1.89300 -0.00002 -0.00015 0.00012 -0.00003 1.89297 A29 1.89304 0.00003 0.00031 -0.00012 0.00019 1.89324 A30 1.89384 -0.00003 -0.00009 -0.00018 -0.00028 1.89356 D1 -3.04398 0.00004 -0.00131 0.00215 0.00084 -3.04314 D2 -0.96198 -0.00004 0.00033 -0.00047 -0.00014 -0.96212 D3 1.07083 0.00001 -0.00199 0.00227 0.00028 1.07111 D4 -0.95690 0.00004 -0.00016 0.00126 0.00110 -0.95579 D5 1.12511 -0.00004 0.00148 -0.00136 0.00013 1.12523 D6 -3.12527 0.00000 -0.00083 0.00138 0.00055 -3.12472 D7 1.15328 0.00005 -0.00109 0.00219 0.00110 1.15439 D8 -3.04790 -0.00003 0.00055 -0.00043 0.00013 -3.04777 D9 -1.01509 0.00001 -0.00176 0.00231 0.00055 -1.01454 D10 -1.14686 0.00011 0.00287 0.00883 0.01170 -1.13516 D11 0.99200 -0.00000 -0.00065 0.00857 0.00792 0.99993 D12 3.01847 0.00000 -0.00032 0.00830 0.00797 3.02644 D13 3.04482 0.00009 0.00218 0.00982 0.01199 3.05681 D14 -1.09950 -0.00002 -0.00134 0.00956 0.00822 -1.09128 D15 0.92696 -0.00002 -0.00102 0.00929 0.00827 0.93523 D16 1.02975 0.00013 0.00338 0.00889 0.01226 1.04201 D17 -3.11458 0.00001 -0.00014 0.00863 0.00849 -3.10608 D18 -1.08811 0.00002 0.00019 0.00835 0.00854 -1.07957 D19 -3.03195 0.00005 0.01005 -0.00046 0.00959 -3.02236 D20 -0.93575 -0.00003 0.01069 -0.00132 0.00937 -0.92637 D21 1.08631 -0.00001 0.01048 -0.00138 0.00910 1.09542 D22 1.11477 0.00004 0.01309 -0.00109 0.01199 1.12675 D23 -3.07222 -0.00004 0.01373 -0.00196 0.01177 -3.06045 D24 -1.05015 -0.00002 0.01352 -0.00202 0.01150 -1.03866 D25 -0.92479 0.00010 0.01214 0.00003 0.01217 -0.91262 D26 1.17141 0.00002 0.01278 -0.00083 0.01195 1.18336 D27 -3.08971 0.00004 0.01257 -0.00090 0.01168 -3.07803 D28 3.08181 0.00008 0.00560 0.00278 0.00838 3.09019 D29 -1.10783 0.00010 0.00551 0.00323 0.00874 -1.09909 D30 0.99000 0.00010 0.00486 0.00356 0.00842 0.99842 D31 0.98719 -0.00003 0.00354 0.00364 0.00718 0.99437 D32 3.08073 -0.00001 0.00344 0.00409 0.00754 3.08827 D33 -1.10462 -0.00001 0.00279 0.00442 0.00722 -1.09740 D34 -1.03006 -0.00002 0.00435 0.00286 0.00722 -1.02284 D35 1.06348 0.00001 0.00426 0.00331 0.00758 1.07106 D36 -3.12187 0.00000 0.00361 0.00364 0.00726 -3.11461 Item Value Threshold Converged? Maximum Force 0.000182 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.038632 0.001800 NO RMS Displacement 0.011108 0.001200 NO Predicted change in Energy=-4.854965D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.097132 -0.010418 -0.000840 2 6 0 0.035032 -0.023791 1.513211 3 6 0 1.466865 0.055239 2.042041 4 6 0 2.331372 -1.150422 1.690481 5 6 0 3.697637 -1.140701 2.355743 6 1 0 4.246324 -2.054030 2.105755 7 1 0 4.285681 -0.279662 2.019316 8 1 0 3.592897 -1.085780 3.444607 9 9 0 1.651275 -2.311643 2.104865 10 1 0 2.447038 -1.233424 0.601610 11 1 0 1.942440 0.964600 1.651824 12 1 0 1.418349 0.157079 3.133232 13 9 0 -0.647149 1.097012 2.016146 14 1 0 -0.456389 -0.910427 1.928502 15 1 0 -1.154250 0.031058 -0.280908 16 1 0 0.406632 0.864753 -0.427045 17 1 0 0.336049 -0.914529 -0.441958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519867 0.000000 3 C 2.573667 1.528415 0.000000 4 C 3.171405 2.563962 1.524659 0.000000 5 C 4.607743 3.920718 2.550496 1.519654 0.000000 6 H 5.242109 4.712532 3.489766 2.157777 1.094404 7 H 4.833484 4.288313 2.838732 2.164643 1.095613 8 H 5.161765 4.185273 2.790901 2.161615 1.095267 9 F 3.575829 2.862964 2.374885 1.408076 2.371000 10 H 2.886433 2.848158 2.167080 1.098138 2.156288 11 H 2.800324 2.152751 1.097898 2.150833 2.829932 12 H 3.485275 2.137930 1.097006 2.150512 2.735668 13 F 2.365830 1.405174 2.356908 3.745478 4.898964 14 H 2.159037 1.095484 2.155065 2.808178 4.182284 15 H 1.094375 2.153199 3.502416 4.175145 5.644977 16 H 1.096063 2.166147 2.806385 3.499925 4.753575 17 H 1.095284 2.169496 2.896454 2.929890 4.379334 6 7 8 9 10 6 H 0.000000 7 H 1.776908 0.000000 8 H 1.776794 1.777984 0.000000 9 F 2.607805 3.328116 2.658485 0.000000 10 H 2.484608 2.510012 3.068781 2.013844 0.000000 11 H 3.824403 2.678435 3.184672 3.320209 2.487746 12 H 3.733920 3.106951 2.523948 2.684470 3.066074 13 F 5.820925 5.121332 4.978259 4.112122 4.123813 14 H 4.843011 4.784698 4.327359 2.537077 3.208560 15 H 6.261785 5.914425 6.136953 4.364760 3.917529 16 H 5.447716 4.726667 5.380200 4.248434 3.102215 17 H 4.804119 4.696862 5.073635 3.188739 2.376343 11 12 13 14 15 11 H 0.000000 12 H 1.766729 0.000000 13 F 2.618441 2.529354 0.000000 14 H 3.057231 2.470948 2.018386 0.000000 15 H 3.767817 4.276739 2.582609 2.500980 0.000000 16 H 2.586576 3.768281 2.670877 3.073219 1.775600 17 H 3.239683 3.886091 3.324943 2.499411 1.772304 16 17 16 H 0.000000 17 H 1.780744 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 -1.758733 1.064205 0.716526 2 6 0 -1.258131 0.013517 -0.260944 3 6 0 0.028646 -0.699777 0.153143 4 6 0 1.253357 0.206027 0.217876 5 6 0 2.554342 -0.538106 0.468979 6 1 0 3.397855 0.158977 0.452214 7 1 0 2.533890 -1.034508 1.445470 8 1 0 2.716272 -1.297521 -0.303470 9 9 0 1.364967 0.878868 -1.013995 10 1 0 1.114362 0.982871 0.981487 11 1 0 -0.122871 -1.170034 1.133592 12 1 0 0.214826 -1.505351 -0.567835 13 9 0 -2.250874 -0.973867 -0.379471 14 1 0 -1.124645 0.454026 -1.255035 15 1 0 -2.729979 1.445554 0.386511 16 1 0 -1.879063 0.636618 1.718546 17 1 0 -1.064369 1.909156 0.776225 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5240991 1.3712218 1.2783488 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 330.2710586014 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= 2.95D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/442739/Gau-6748.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999994 -0.003385 -0.000559 0.000314 Ang= -0.39 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) = -396.238377780 A.U. after 9 cycles NFock= 9 Conv=0.52D-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 0.000002419 -0.000134625 -0.000100704 2 6 -0.000035800 0.000308394 0.000050478 3 6 -0.000051474 -0.000078842 -0.000014169 4 6 -0.000020079 -0.000149510 0.000077097 5 6 0.000045488 0.000050395 -0.000065713 6 1 0.000018859 0.000001068 0.000002154 7 1 0.000015594 -0.000008558 0.000044789 8 1 -0.000040934 -0.000017152 -0.000002450 9 9 0.000082855 0.000115723 -0.000057842 10 1 -0.000029926 0.000006523 0.000046488 11 1 -0.000029131 0.000040111 0.000004812 12 1 0.000039975 -0.000023913 0.000009504 13 9 0.000108559 -0.000165523 -0.000056173 14 1 -0.000044691 -0.000008166 0.000019326 15 1 -0.000006560 0.000017548 0.000000252 16 1 0.000000528 0.000019257 0.000013630 17 1 -0.000055683 0.000027271 0.000028521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000308394 RMS 0.000071448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000205071 RMS 0.000048645 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -6.34D-06 DEPred=-4.85D-06 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 5.01D-02 DXNew= 8.4853D-01 1.5041D-01 Trust test= 1.31D+00 RLast= 5.01D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00167 0.00451 0.00463 0.00503 0.03415 Eigenvalues --- 0.04110 0.04274 0.04904 0.05205 0.05593 Eigenvalues --- 0.05653 0.05696 0.05728 0.05785 0.08704 Eigenvalues --- 0.09689 0.10055 0.12621 0.15734 0.15973 Eigenvalues --- 0.16000 0.16025 0.16057 0.16201 0.16965 Eigenvalues --- 0.17711 0.21541 0.23167 0.25696 0.29642 Eigenvalues --- 0.30162 0.30201 0.31958 0.33536 0.33807 Eigenvalues --- 0.33889 0.33951 0.34169 0.34180 0.34203 Eigenvalues --- 0.34314 0.34393 0.34523 0.45108 0.46652 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-3.97781477D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.93529 -0.92749 -0.07376 0.06595 Iteration 1 RMS(Cart)= 0.00967146 RMS(Int)= 0.00004669 Iteration 2 RMS(Cart)= 0.00005365 RMS(Int)= 0.00000247 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000247 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87213 0.00007 0.00065 -0.00051 0.00013 2.87227 R2 2.06807 0.00001 -0.00021 0.00020 -0.00001 2.06806 R3 2.07126 0.00001 0.00003 0.00000 0.00003 2.07129 R4 2.06979 -0.00006 -0.00018 -0.00000 -0.00018 2.06961 R5 2.88829 0.00004 0.00083 -0.00063 0.00020 2.88849 R6 2.65539 -0.00021 -0.00021 -0.00013 -0.00034 2.65506 R7 2.07016 0.00003 0.00004 0.00001 0.00004 2.07021 R8 2.88119 0.00003 0.00025 -0.00011 0.00014 2.88133 R9 2.07473 0.00002 0.00022 -0.00012 0.00010 2.07483 R10 2.07304 0.00001 -0.00016 0.00015 -0.00001 2.07303 R11 2.87173 0.00003 -0.00030 0.00026 -0.00004 2.87170 R12 2.66088 -0.00015 0.00024 -0.00034 -0.00010 2.66078 R13 2.07518 -0.00005 -0.00040 0.00017 -0.00022 2.07496 R14 2.06812 0.00001 -0.00018 0.00018 -0.00000 2.06812 R15 2.07041 -0.00001 0.00020 -0.00019 0.00001 2.07042 R16 2.06975 0.00000 -0.00000 -0.00001 -0.00001 2.06974 A1 1.91693 -0.00000 0.00067 -0.00070 -0.00003 1.91690 A2 1.93309 -0.00002 0.00005 -0.00011 -0.00006 1.93303 A3 1.93858 0.00000 -0.00008 -0.00015 -0.00023 1.93835 A4 1.89040 0.00000 -0.00026 0.00017 -0.00009 1.89031 A5 1.88625 -0.00000 -0.00045 0.00042 -0.00003 1.88622 A6 1.89729 0.00002 0.00005 0.00040 0.00045 1.89773 A7 2.01051 0.00011 -0.00008 0.00048 0.00040 2.01091 A8 1.88316 0.00001 0.00019 0.00032 0.00051 1.88367 A9 1.92384 -0.00007 0.00056 -0.00108 -0.00052 1.92332 A10 1.86473 -0.00007 -0.00076 0.00047 -0.00029 1.86444 A11 1.90808 -0.00000 0.00071 -0.00048 0.00023 1.90831 A12 1.86722 0.00001 -0.00075 0.00038 -0.00037 1.86684 A13 1.99382 0.00020 0.00049 0.00037 0.00087 1.99468 A14 1.90249 -0.00008 -0.00005 -0.00086 -0.00090 1.90159 A15 1.88340 -0.00003 0.00083 -0.00050 0.00031 1.88371 A16 1.90436 -0.00004 -0.00259 0.00164 -0.00095 1.90341 A17 1.90482 -0.00007 0.00172 -0.00082 0.00090 1.90572 A18 1.87109 0.00003 -0.00042 0.00013 -0.00028 1.87081 A19 1.98644 -0.00004 0.00020 -0.00015 0.00005 1.98649 A20 1.88642 0.00004 0.00153 -0.00074 0.00080 1.88722 A21 1.92637 -0.00002 -0.00176 0.00076 -0.00100 1.92537 A22 1.88671 -0.00001 -0.00107 0.00074 -0.00033 1.88638 A23 1.91757 0.00004 0.00106 -0.00038 0.00068 1.91825 A24 1.85495 -0.00001 0.00005 -0.00025 -0.00019 1.85476 A25 1.92348 0.00003 -0.00005 0.00048 0.00043 1.92391 A26 1.93173 0.00007 0.00069 0.00013 0.00082 1.93255 A27 1.92789 -0.00008 -0.00051 -0.00058 -0.00109 1.92681 A28 1.89297 -0.00003 -0.00001 0.00005 0.00004 1.89301 A29 1.89324 0.00001 0.00012 -0.00016 -0.00004 1.89319 A30 1.89356 -0.00000 -0.00026 0.00009 -0.00017 1.89340 D1 -3.04314 0.00002 0.00160 0.00136 0.00297 -3.04018 D2 -0.96212 0.00002 0.00072 0.00249 0.00321 -0.95890 D3 1.07111 -0.00000 0.00024 0.00254 0.00278 1.07389 D4 -0.95579 0.00001 0.00174 0.00106 0.00280 -0.95300 D5 1.12523 0.00000 0.00086 0.00219 0.00305 1.12828 D6 -3.12472 -0.00002 0.00038 0.00223 0.00261 -3.12211 D7 1.15439 0.00003 0.00177 0.00139 0.00317 1.15755 D8 -3.04777 0.00002 0.00090 0.00252 0.00341 -3.04436 D9 -1.01454 -0.00000 0.00041 0.00256 0.00298 -1.01156 D10 -1.13516 0.00003 0.01104 0.00087 0.01192 -1.12324 D11 0.99993 0.00005 0.00800 0.00261 0.01061 1.01054 D12 3.02644 0.00002 0.00793 0.00204 0.00997 3.03641 D13 3.05681 -0.00000 0.01140 -0.00016 0.01124 3.06805 D14 -1.09128 0.00002 0.00836 0.00157 0.00993 -1.08135 D15 0.93523 -0.00001 0.00828 0.00100 0.00929 0.94452 D16 1.04201 0.00003 0.01232 -0.00061 0.01171 1.05372 D17 -3.10608 0.00005 0.00928 0.00113 0.01041 -3.09568 D18 -1.07957 0.00002 0.00921 0.00056 0.00977 -1.06980 D19 -3.02236 -0.00000 0.00612 0.00057 0.00669 -3.01567 D20 -0.92637 -0.00001 0.00597 0.00090 0.00686 -0.91951 D21 1.09542 -0.00001 0.00595 0.00059 0.00654 1.10196 D22 1.12675 0.00000 0.00778 0.00019 0.00797 1.13472 D23 -3.06045 -0.00000 0.00762 0.00052 0.00814 -3.05231 D24 -1.03866 -0.00001 0.00761 0.00021 0.00782 -1.03083 D25 -0.91262 0.00004 0.00875 -0.00042 0.00834 -0.90429 D26 1.18336 0.00003 0.00860 -0.00010 0.00851 1.19187 D27 -3.07803 0.00003 0.00859 -0.00040 0.00819 -3.06984 D28 3.09019 0.00001 0.00761 -0.00184 0.00577 3.09596 D29 -1.09909 0.00004 0.00801 -0.00139 0.00663 -1.09247 D30 0.99842 0.00003 0.00781 -0.00157 0.00624 1.00466 D31 0.99437 -0.00001 0.00629 -0.00133 0.00496 0.99933 D32 3.08827 0.00002 0.00670 -0.00088 0.00582 3.09409 D33 -1.09740 0.00001 0.00649 -0.00106 0.00543 -1.09197 D34 -1.02284 -0.00002 0.00626 -0.00125 0.00501 -1.01783 D35 1.07106 0.00001 0.00666 -0.00079 0.00587 1.07693 D36 -3.11461 0.00001 0.00646 -0.00098 0.00548 -3.10913 Item Value Threshold Converged? Maximum Force 0.000205 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.032645 0.001800 NO RMS Displacement 0.009675 0.001200 NO Predicted change in Energy=-1.968000D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.098443 -0.017348 0.000924 2 6 0 0.035143 -0.020358 1.514978 3 6 0 1.467652 0.057279 2.042491 4 6 0 2.333421 -1.146030 1.685690 5 6 0 3.696672 -1.141863 2.357122 6 1 0 4.248851 -2.050587 2.098211 7 1 0 4.284650 -0.275117 2.035540 8 1 0 3.585778 -1.101558 3.446008 9 9 0 1.651891 -2.310728 2.087590 10 1 0 2.453213 -1.219998 0.596732 11 1 0 1.941937 0.968032 1.653803 12 1 0 1.420660 0.156729 3.133961 13 9 0 -0.642526 1.105964 2.011142 14 1 0 -0.459390 -0.902304 1.936574 15 1 0 -1.155550 0.028986 -0.278411 16 1 0 0.410505 0.851439 -0.432172 17 1 0 0.328206 -0.927625 -0.433598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519939 0.000000 3 C 2.574144 1.528522 0.000000 4 C 3.166437 2.564832 1.524734 0.000000 5 C 4.606420 3.920941 2.550582 1.519636 0.000000 6 H 5.237523 4.713527 3.490168 2.158071 1.094402 7 H 4.839175 4.288846 2.836550 2.165220 1.095619 8 H 5.159224 4.183883 2.792708 2.160809 1.095260 9 F 3.560539 2.861390 2.375591 1.408023 2.370658 10 H 2.883107 2.851206 2.166330 1.098021 2.156680 11 H 2.804662 2.152220 1.097951 2.150240 2.832916 12 H 3.486244 2.138253 1.096999 2.151232 2.733140 13 F 2.366185 1.404996 2.356602 3.746152 4.899089 14 H 2.158743 1.095507 2.155344 2.814629 4.184149 15 H 1.094372 2.153236 3.502652 4.172682 5.644553 16 H 1.096080 2.166176 2.805746 3.488958 4.748928 17 H 1.095191 2.169324 2.898169 2.925742 4.379564 6 7 8 9 10 6 H 0.000000 7 H 1.776937 0.000000 8 H 1.776761 1.777877 0.000000 9 F 2.609978 3.328339 2.654676 0.000000 10 H 2.483674 2.513390 3.068404 2.013570 0.000000 11 H 3.825104 2.679449 3.193339 3.320025 2.483199 12 H 3.734125 3.097653 2.523567 2.690112 3.065791 13 F 5.822110 5.117132 4.981018 4.116306 4.122409 14 H 4.848940 4.786343 4.322207 2.542434 3.221702 15 H 6.259434 5.919681 6.134298 4.353613 3.917781 16 H 5.436681 4.729454 5.379297 4.229603 3.085799 17 H 4.800267 4.709125 5.068862 3.165676 2.379646 11 12 13 14 15 11 H 0.000000 12 H 1.766581 0.000000 13 F 2.612692 2.533477 0.000000 14 H 3.056876 2.467768 2.017980 0.000000 15 H 3.769573 4.277553 2.581691 2.501620 0.000000 16 H 2.590400 3.770987 2.672721 3.072994 1.775556 17 H 3.248828 3.885454 3.324839 2.497732 1.772208 16 17 16 H 0.000000 17 H 1.780967 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 -1.753250 1.065991 0.714331 2 6 0 -1.258589 0.011944 -0.262659 3 6 0 0.028486 -0.703293 0.147527 4 6 0 1.252957 0.202263 0.221362 5 6 0 2.554959 -0.544400 0.459220 6 1 0 3.397728 0.153772 0.455622 7 1 0 2.535427 -1.059694 1.425901 8 1 0 2.717488 -1.288615 -0.327751 9 9 0 1.361943 0.892291 -1.001140 10 1 0 1.114430 0.968320 0.995713 11 1 0 -0.124326 -1.179963 1.124732 12 1 0 0.215663 -1.504346 -0.578204 13 9 0 -2.253343 -0.973818 -0.375584 14 1 0 -1.128545 0.450290 -1.258187 15 1 0 -2.726442 1.446286 0.388876 16 1 0 -1.867702 0.641662 1.718441 17 1 0 -1.058501 1.910992 0.766685 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5266065 1.3744738 1.2768830 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 330.3184332233 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= 2.94D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/442739/Gau-6748.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999996 -0.002836 -0.000445 0.000227 Ang= -0.33 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) = -396.238380082 A.U. after 9 cycles NFock= 9 Conv=0.34D-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 0.000030419 -0.000024881 -0.000042999 2 6 -0.000025307 0.000085029 0.000027746 3 6 0.000009457 -0.000018786 -0.000019948 4 6 -0.000075785 -0.000084778 0.000011115 5 6 0.000033119 0.000056358 -0.000011005 6 1 0.000003728 -0.000008491 0.000006635 7 1 -0.000021062 -0.000016300 -0.000002032 8 1 -0.000001732 -0.000005713 0.000012975 9 9 0.000012868 0.000099582 -0.000019838 10 1 0.000020367 -0.000010474 -0.000012253 11 1 -0.000046646 0.000025697 0.000018447 12 1 0.000020442 -0.000019844 0.000026215 13 9 0.000074828 -0.000071156 -0.000023686 14 1 -0.000010305 -0.000031576 -0.000004854 15 1 -0.000014119 0.000021665 0.000029027 16 1 -0.000000186 0.000003696 -0.000028304 17 1 -0.000010088 -0.000000027 0.000032759 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099582 RMS 0.000035160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000101748 RMS 0.000026423 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 Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -2.30D-06 DEPred=-1.97D-06 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 4.39D-02 DXNew= 8.4853D-01 1.3162D-01 Trust test= 1.17D+00 RLast= 4.39D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00139 0.00396 0.00464 0.00513 0.03437 Eigenvalues --- 0.04119 0.04310 0.04892 0.05224 0.05576 Eigenvalues --- 0.05654 0.05703 0.05741 0.05825 0.08789 Eigenvalues --- 0.09707 0.10077 0.12640 0.15665 0.16000 Eigenvalues --- 0.16002 0.16069 0.16176 0.16276 0.17365 Eigenvalues --- 0.18324 0.21144 0.23290 0.24266 0.29639 Eigenvalues --- 0.30059 0.30229 0.32500 0.33489 0.33830 Eigenvalues --- 0.33897 0.34031 0.34170 0.34181 0.34194 Eigenvalues --- 0.34307 0.34438 0.34975 0.43147 0.46593 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-6.07867851D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.76439 -1.14588 0.36252 0.02705 -0.00808 Iteration 1 RMS(Cart)= 0.00323451 RMS(Int)= 0.00000527 Iteration 2 RMS(Cart)= 0.00000589 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87227 0.00001 -0.00001 0.00009 0.00008 2.87235 R2 2.06806 0.00001 0.00007 -0.00005 0.00002 2.06808 R3 2.07129 0.00001 0.00002 0.00005 0.00007 2.07136 R4 2.06961 -0.00002 -0.00011 0.00002 -0.00009 2.06952 R5 2.88849 -0.00004 -0.00011 -0.00003 -0.00013 2.88836 R6 2.65506 -0.00010 -0.00035 0.00001 -0.00035 2.65471 R7 2.07021 0.00003 0.00008 0.00005 0.00012 2.07033 R8 2.88133 -0.00004 0.00004 -0.00022 -0.00018 2.88115 R9 2.07483 -0.00001 0.00000 -0.00001 -0.00001 2.07482 R10 2.07303 0.00002 0.00006 0.00004 0.00010 2.07313 R11 2.87170 0.00002 0.00014 -0.00010 0.00004 2.87174 R12 2.66078 -0.00009 -0.00034 0.00008 -0.00026 2.66052 R13 2.07496 0.00001 -0.00005 0.00009 0.00004 2.07500 R14 2.06812 0.00001 0.00007 -0.00005 0.00002 2.06814 R15 2.07042 -0.00002 -0.00008 -0.00001 -0.00009 2.07033 R16 2.06974 0.00001 0.00000 0.00006 0.00006 2.06980 A1 1.91690 -0.00005 -0.00027 -0.00021 -0.00048 1.91642 A2 1.93303 0.00005 -0.00013 0.00074 0.00061 1.93364 A3 1.93835 -0.00004 0.00000 -0.00047 -0.00047 1.93788 A4 1.89031 -0.00000 -0.00001 -0.00006 -0.00007 1.89024 A5 1.88622 0.00003 0.00010 0.00010 0.00020 1.88642 A6 1.89773 0.00000 0.00032 -0.00011 0.00021 1.89794 A7 2.01091 0.00004 0.00051 -0.00032 0.00019 2.01111 A8 1.88367 0.00002 0.00024 0.00000 0.00024 1.88391 A9 1.92332 -0.00004 -0.00061 0.00027 -0.00034 1.92298 A10 1.86444 -0.00005 -0.00001 -0.00043 -0.00044 1.86400 A11 1.90831 0.00001 -0.00006 0.00030 0.00024 1.90854 A12 1.86684 0.00002 -0.00008 0.00019 0.00011 1.86695 A13 1.99468 0.00001 0.00080 -0.00075 0.00005 1.99474 A14 1.90159 -0.00004 -0.00064 0.00015 -0.00049 1.90111 A15 1.88371 0.00002 -0.00007 0.00031 0.00024 1.88395 A16 1.90341 0.00004 0.00035 0.00005 0.00040 1.90381 A17 1.90572 -0.00003 -0.00039 0.00030 -0.00009 1.90563 A18 1.87081 -0.00000 -0.00011 -0.00002 -0.00014 1.87067 A19 1.98649 -0.00005 -0.00016 -0.00020 -0.00035 1.98614 A20 1.88722 -0.00003 -0.00000 -0.00024 -0.00024 1.88698 A21 1.92537 0.00004 0.00001 0.00021 0.00021 1.92558 A22 1.88638 0.00005 0.00022 -0.00008 0.00014 1.88652 A23 1.91825 -0.00001 0.00007 0.00003 0.00010 1.91834 A24 1.85476 -0.00000 -0.00013 0.00031 0.00017 1.85493 A25 1.92391 0.00001 0.00028 -0.00014 0.00015 1.92406 A26 1.93255 -0.00002 0.00042 -0.00049 -0.00007 1.93248 A27 1.92681 -0.00000 -0.00063 0.00048 -0.00014 1.92666 A28 1.89301 0.00001 0.00005 0.00004 0.00009 1.89310 A29 1.89319 -0.00001 -0.00011 0.00004 -0.00008 1.89312 A30 1.89340 0.00001 -0.00002 0.00008 0.00006 1.89346 D1 -3.04018 0.00002 0.00191 0.00070 0.00261 -3.03757 D2 -0.95890 -0.00001 0.00240 -0.00006 0.00234 -0.95656 D3 1.07389 0.00000 0.00210 0.00032 0.00242 1.07631 D4 -0.95300 0.00001 0.00164 0.00095 0.00260 -0.95040 D5 1.12828 -0.00001 0.00213 0.00020 0.00233 1.13061 D6 -3.12211 0.00000 0.00184 0.00057 0.00241 -3.11970 D7 1.15755 0.00003 0.00196 0.00100 0.00296 1.16051 D8 -3.04436 0.00000 0.00245 0.00025 0.00270 -3.04166 D9 -1.01156 0.00001 0.00215 0.00062 0.00277 -1.00879 D10 -1.12324 -0.00000 0.00451 -0.00007 0.00444 -1.11880 D11 1.01054 0.00003 0.00505 -0.00041 0.00464 1.01518 D12 3.03641 0.00002 0.00454 -0.00019 0.00434 3.04076 D13 3.06805 -0.00002 0.00390 0.00043 0.00433 3.07238 D14 -1.08135 0.00001 0.00443 0.00010 0.00453 -1.07682 D15 0.94452 0.00000 0.00393 0.00031 0.00424 0.94876 D16 1.05372 -0.00001 0.00404 0.00029 0.00432 1.05805 D17 -3.09568 0.00002 0.00457 -0.00005 0.00452 -3.09116 D18 -1.06980 0.00001 0.00406 0.00017 0.00423 -1.06558 D19 -3.01567 -0.00001 0.00135 0.00010 0.00145 -3.01422 D20 -0.91951 -0.00000 0.00153 -0.00030 0.00124 -0.91828 D21 1.10196 -0.00000 0.00137 0.00005 0.00142 1.10338 D22 1.13472 -0.00000 0.00136 0.00039 0.00174 1.13647 D23 -3.05231 0.00001 0.00154 -0.00001 0.00153 -3.05078 D24 -1.03083 0.00001 0.00138 0.00034 0.00171 -1.02912 D25 -0.90429 -0.00000 0.00152 0.00021 0.00173 -0.90256 D26 1.19187 0.00000 0.00170 -0.00018 0.00151 1.19338 D27 -3.06984 0.00001 0.00154 0.00016 0.00170 -3.06814 D28 3.09596 -0.00002 0.00100 -0.00044 0.00056 3.09652 D29 -1.09247 -0.00002 0.00152 -0.00080 0.00072 -1.09175 D30 1.00466 -0.00002 0.00136 -0.00071 0.00065 1.00531 D31 0.99933 0.00002 0.00095 0.00004 0.00099 1.00032 D32 3.09409 0.00002 0.00147 -0.00032 0.00115 3.09523 D33 -1.09197 0.00002 0.00131 -0.00023 0.00108 -1.09089 D34 -1.01783 -0.00000 0.00095 -0.00030 0.00066 -1.01718 D35 1.07693 -0.00000 0.00146 -0.00065 0.00081 1.07774 D36 -3.10913 -0.00000 0.00131 -0.00056 0.00075 -3.10838 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.010275 0.001800 NO RMS Displacement 0.003235 0.001200 NO Predicted change in Energy=-2.605094D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.098353 -0.019602 0.001437 2 6 0 0.035260 -0.019457 1.515534 3 6 0 1.467703 0.057613 2.043108 4 6 0 2.333871 -1.144584 1.683941 5 6 0 3.696266 -1.141775 2.357165 6 1 0 4.249424 -2.049324 2.096187 7 1 0 4.284025 -0.273616 2.039181 8 1 0 3.583773 -1.105068 3.446047 9 9 0 1.651879 -2.310110 2.082153 10 1 0 2.454999 -1.215714 0.594919 11 1 0 1.941143 0.969519 1.656110 12 1 0 1.420984 0.154993 3.134829 13 9 0 -0.640586 1.108710 2.009464 14 1 0 -0.460607 -0.899952 1.938764 15 1 0 -1.155427 0.030072 -0.277486 16 1 0 0.413700 0.846034 -0.434395 17 1 0 0.324617 -0.932825 -0.430373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519981 0.000000 3 C 2.574279 1.528452 0.000000 4 C 3.164193 2.564738 1.524639 0.000000 5 C 4.605199 3.920574 2.550227 1.519658 0.000000 6 H 5.235543 4.713458 3.489981 2.158204 1.094412 7 H 4.839644 4.288450 2.835736 2.165151 1.095570 8 H 5.157677 4.182987 2.792458 2.160749 1.095293 9 F 3.555154 2.860350 2.375197 1.407884 2.370687 10 H 2.881408 2.851964 2.166418 1.098043 2.156785 11 H 2.806394 2.151796 1.097947 2.150452 2.833636 12 H 3.486691 2.138407 1.097051 2.151126 2.731900 13 F 2.366279 1.404812 2.356018 3.745757 4.898353 14 H 2.158583 1.095573 2.155505 2.816716 4.184870 15 H 1.094382 2.152931 3.502389 4.171596 5.643894 16 H 1.096117 2.166682 2.805450 3.483814 4.745464 17 H 1.095143 2.168991 2.899262 2.924426 4.379732 6 7 8 9 10 6 H 0.000000 7 H 1.776959 0.000000 8 H 1.776747 1.777903 0.000000 9 F 2.610641 3.328265 2.654157 0.000000 10 H 2.483681 2.513717 3.068437 2.013596 0.000000 11 H 3.825603 2.679780 3.194687 3.319813 2.483026 12 H 3.733344 3.095344 2.522354 2.690386 3.065807 13 F 5.821760 5.115027 4.980943 4.116918 4.121472 14 H 4.850797 4.786848 4.320994 2.543955 3.225893 15 H 6.258645 5.920035 6.132966 4.350324 3.917685 16 H 5.431365 4.727749 5.377174 4.222244 3.078505 17 H 4.799395 4.712766 5.067386 3.157741 2.381130 11 12 13 14 15 11 H 0.000000 12 H 1.766531 0.000000 13 F 2.609513 2.534974 0.000000 14 H 3.056669 2.466550 2.017948 0.000000 15 H 3.769629 4.277546 2.580438 2.501897 0.000000 16 H 2.592015 3.772469 2.674502 3.073233 1.775549 17 H 3.253534 3.885362 3.324497 2.496091 1.772308 16 17 16 H 0.000000 17 H 1.781092 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 -1.751096 1.066721 0.713569 2 6 0 -1.258603 0.011463 -0.263274 3 6 0 0.028549 -0.704400 0.145318 4 6 0 1.252565 0.201343 0.222386 5 6 0 2.554756 -0.546186 0.456604 6 1 0 3.397500 0.152042 0.456198 7 1 0 2.535303 -1.066074 1.420768 8 1 0 2.717251 -1.286598 -0.333998 9 9 0 1.360594 0.896048 -0.997389 10 1 0 1.114217 0.964239 0.999913 11 1 0 -0.125040 -1.184019 1.120953 12 1 0 0.216553 -1.503382 -0.582558 13 9 0 -2.253711 -0.973954 -0.373767 14 1 0 -1.130064 0.449165 -1.259354 15 1 0 -2.725747 1.445153 0.390279 16 1 0 -1.862001 0.644587 1.719041 17 1 0 -1.056943 1.912409 0.761546 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5272498 1.3759287 1.2768274 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 330.3599554285 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= 2.94D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/442739/Gau-6748.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000735 -0.000162 0.000058 Ang= -0.09 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) = -396.238380460 A.U. after 7 cycles NFock= 7 Conv=0.88D-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 0.000009878 -0.000011088 -0.000005125 2 6 -0.000003677 0.000032022 0.000003114 3 6 0.000011537 -0.000003463 -0.000008134 4 6 0.000001598 -0.000003587 0.000029029 5 6 0.000015817 -0.000004767 0.000001429 6 1 0.000004904 -0.000003018 0.000002971 7 1 0.000002031 0.000002097 -0.000009399 8 1 0.000004277 0.000002194 -0.000007832 9 9 -0.000009596 -0.000001099 -0.000015363 10 1 0.000006668 -0.000006102 0.000005997 11 1 -0.000021535 0.000003294 0.000001518 12 1 0.000004462 -0.000009147 -0.000005136 13 9 -0.000027688 0.000017517 0.000018062 14 1 0.000008684 -0.000000686 -0.000019069 15 1 -0.000004202 0.000005069 0.000008326 16 1 -0.000000503 -0.000010678 0.000002337 17 1 -0.000002655 -0.000008558 -0.000002727 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032022 RMS 0.000010915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033494 RMS 0.000009517 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 2 3 4 5 6 7 DE= -3.78D-07 DEPred=-2.61D-07 R= 1.45D+00 Trust test= 1.45D+00 RLast= 1.63D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00129 0.00333 0.00465 0.00521 0.03397 Eigenvalues --- 0.04129 0.04341 0.04932 0.05321 0.05556 Eigenvalues --- 0.05662 0.05716 0.05746 0.05874 0.08786 Eigenvalues --- 0.09713 0.10062 0.11901 0.15466 0.15932 Eigenvalues --- 0.16004 0.16032 0.16087 0.16192 0.16942 Eigenvalues --- 0.17566 0.21476 0.23407 0.24670 0.29676 Eigenvalues --- 0.29964 0.30452 0.32519 0.33603 0.33851 Eigenvalues --- 0.33915 0.34027 0.34170 0.34182 0.34297 Eigenvalues --- 0.34324 0.34471 0.34947 0.43826 0.47199 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-1.05245130D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.28683 -0.11511 -0.42022 0.26968 -0.01544 RFO-DIIS coefs: -0.00574 Iteration 1 RMS(Cart)= 0.00062025 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87235 -0.00000 -0.00008 0.00010 0.00002 2.87237 R2 2.06808 0.00000 0.00006 -0.00006 0.00000 2.06809 R3 2.07136 -0.00001 0.00001 -0.00003 -0.00002 2.07134 R4 2.06952 0.00001 -0.00003 0.00004 0.00002 2.06954 R5 2.88836 0.00001 -0.00011 0.00014 0.00003 2.88839 R6 2.65471 0.00003 -0.00013 0.00017 0.00003 2.65474 R7 2.07033 -0.00001 0.00003 -0.00004 -0.00001 2.07032 R8 2.88115 0.00002 -0.00005 0.00010 0.00005 2.88120 R9 2.07482 -0.00001 -0.00004 0.00001 -0.00003 2.07479 R10 2.07313 -0.00001 0.00007 -0.00007 -0.00000 2.07312 R11 2.87174 0.00002 0.00007 -0.00000 0.00007 2.87181 R12 2.66052 0.00000 -0.00013 0.00009 -0.00004 2.66048 R13 2.07500 -0.00001 0.00006 -0.00006 -0.00000 2.07500 R14 2.06814 0.00000 0.00005 -0.00004 0.00001 2.06815 R15 2.07033 0.00000 -0.00007 0.00007 0.00000 2.07033 R16 2.06980 -0.00001 0.00001 -0.00002 -0.00001 2.06979 A1 1.91642 -0.00001 -0.00022 0.00004 -0.00018 1.91625 A2 1.93364 0.00000 0.00015 0.00001 0.00016 1.93380 A3 1.93788 0.00000 -0.00020 0.00014 -0.00006 1.93783 A4 1.89024 0.00000 0.00001 -0.00001 0.00000 1.89025 A5 1.88642 0.00000 0.00014 -0.00009 0.00005 1.88648 A6 1.89794 -0.00000 0.00012 -0.00010 0.00002 1.89796 A7 2.01111 -0.00000 0.00022 -0.00023 -0.00001 2.01110 A8 1.88391 0.00001 0.00005 0.00013 0.00019 1.88410 A9 1.92298 -0.00001 -0.00031 0.00002 -0.00029 1.92269 A10 1.86400 0.00001 0.00009 -0.00000 0.00009 1.86408 A11 1.90854 0.00001 -0.00001 0.00001 0.00000 1.90854 A12 1.86695 -0.00000 -0.00004 0.00009 0.00005 1.86700 A13 1.99474 0.00002 0.00008 -0.00001 0.00007 1.99480 A14 1.90111 -0.00002 -0.00030 0.00009 -0.00021 1.90090 A15 1.88395 0.00000 -0.00001 0.00005 0.00004 1.88399 A16 1.90381 0.00001 0.00055 -0.00031 0.00023 1.90405 A17 1.90563 -0.00002 -0.00032 0.00018 -0.00013 1.90550 A18 1.87067 0.00000 -0.00001 0.00001 -0.00000 1.87067 A19 1.98614 0.00002 -0.00011 0.00018 0.00007 1.98621 A20 1.88698 -0.00001 -0.00022 0.00016 -0.00006 1.88692 A21 1.92558 0.00000 0.00027 -0.00020 0.00007 1.92565 A22 1.88652 0.00001 0.00022 -0.00005 0.00017 1.88669 A23 1.91834 -0.00002 -0.00016 -0.00001 -0.00017 1.91818 A24 1.85493 -0.00000 0.00001 -0.00009 -0.00008 1.85485 A25 1.92406 0.00001 0.00015 -0.00010 0.00005 1.92411 A26 1.93248 -0.00001 -0.00006 -0.00005 -0.00011 1.93237 A27 1.92666 0.00000 -0.00011 0.00017 0.00006 1.92673 A28 1.89310 -0.00000 0.00003 -0.00004 -0.00001 1.89309 A29 1.89312 -0.00000 -0.00006 0.00003 -0.00002 1.89310 A30 1.89346 0.00000 0.00005 -0.00003 0.00003 1.89348 D1 -3.03757 -0.00000 0.00090 0.00007 0.00097 -3.03660 D2 -0.95656 0.00001 0.00119 0.00001 0.00121 -0.95535 D3 1.07631 0.00000 0.00100 0.00021 0.00122 1.07753 D4 -0.95040 -0.00000 0.00087 0.00009 0.00096 -0.94944 D5 1.13061 0.00001 0.00116 0.00003 0.00120 1.13181 D6 -3.11970 0.00000 0.00097 0.00023 0.00121 -3.11850 D7 1.16051 -0.00000 0.00099 0.00007 0.00106 1.16157 D8 -3.04166 0.00001 0.00128 0.00001 0.00129 -3.04037 D9 -1.00879 0.00001 0.00109 0.00021 0.00130 -1.00749 D10 -1.11880 0.00001 0.00055 0.00024 0.00079 -1.11801 D11 1.01518 0.00002 0.00109 -0.00011 0.00098 1.01616 D12 3.04076 0.00001 0.00091 -0.00003 0.00089 3.04165 D13 3.07238 -0.00001 0.00029 0.00021 0.00050 3.07288 D14 -1.07682 0.00000 0.00083 -0.00014 0.00069 -1.07613 D15 0.94876 -0.00000 0.00065 -0.00005 0.00060 0.94935 D16 1.05805 -0.00001 0.00029 0.00010 0.00039 1.05844 D17 -3.09116 -0.00000 0.00084 -0.00025 0.00059 -3.09057 D18 -1.06558 -0.00001 0.00066 -0.00017 0.00049 -1.06509 D19 -3.01422 -0.00001 -0.00002 -0.00018 -0.00020 -3.01442 D20 -0.91828 0.00001 0.00003 -0.00001 0.00001 -0.91826 D21 1.10338 -0.00000 0.00006 -0.00015 -0.00009 1.10329 D22 1.13647 -0.00001 -0.00010 -0.00005 -0.00015 1.13632 D23 -3.05078 0.00001 -0.00005 0.00012 0.00006 -3.05071 D24 -1.02912 0.00000 -0.00002 -0.00001 -0.00004 -1.02915 D25 -0.90256 -0.00001 -0.00022 0.00002 -0.00020 -0.90276 D26 1.19338 0.00001 -0.00017 0.00018 0.00001 1.19340 D27 -3.06814 -0.00000 -0.00013 0.00005 -0.00009 -3.06823 D28 3.09652 -0.00000 -0.00062 0.00012 -0.00050 3.09602 D29 -1.09175 -0.00000 -0.00053 -0.00001 -0.00054 -1.09229 D30 1.00531 -0.00000 -0.00058 0.00004 -0.00054 1.00477 D31 1.00032 -0.00000 -0.00042 -0.00015 -0.00058 0.99974 D32 3.09523 -0.00001 -0.00033 -0.00029 -0.00063 3.09461 D33 -1.09089 -0.00001 -0.00038 -0.00024 -0.00062 -1.09151 D34 -1.01718 0.00000 -0.00047 -0.00001 -0.00048 -1.01766 D35 1.07774 0.00000 -0.00038 -0.00015 -0.00053 1.07721 D36 -3.10838 0.00000 -0.00043 -0.00010 -0.00053 -3.10891 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002302 0.001800 NO RMS Displacement 0.000620 0.001200 YES Predicted change in Energy=-4.805772D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.098191 -0.019859 0.001470 2 6 0 0.035156 -0.019296 1.515601 3 6 0 1.467546 0.057597 2.043394 4 6 0 2.333898 -1.144385 1.683847 5 6 0 3.696353 -1.141681 2.357037 6 1 0 4.249428 -2.049320 2.096166 7 1 0 4.284142 -0.273624 2.038828 8 1 0 3.583977 -1.104798 3.445920 9 9 0 1.651889 -2.310078 2.081470 10 1 0 2.455173 -1.215155 0.594820 11 1 0 1.940734 0.969836 1.656911 12 1 0 1.420735 0.154391 3.135162 13 9 0 -0.640723 1.108953 2.009350 14 1 0 -0.460856 -0.899768 1.938692 15 1 0 -1.155207 0.030981 -0.277472 16 1 0 0.414918 0.844941 -0.434755 17 1 0 0.323698 -0.933820 -0.429856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519991 0.000000 3 C 2.574293 1.528469 0.000000 4 C 3.163859 2.564829 1.524664 0.000000 5 C 4.604970 3.920731 2.550338 1.519696 0.000000 6 H 5.235289 4.713612 3.490094 2.158279 1.094419 7 H 4.839429 4.288628 2.836009 2.165107 1.095571 8 H 5.157489 4.183130 2.792405 2.160825 1.095287 9 F 3.554474 2.860370 2.375146 1.407865 2.370848 10 H 2.881053 2.852087 2.166489 1.098042 2.156696 11 H 2.806634 2.151645 1.097932 2.150635 2.833881 12 H 3.486764 2.138451 1.097050 2.151047 2.731982 13 F 2.366461 1.404829 2.356120 3.745911 4.898619 14 H 2.158377 1.095567 2.155515 2.816990 4.185203 15 H 1.094384 2.152812 3.502279 4.171584 5.643883 16 H 1.096108 2.166798 2.805202 3.482582 4.744322 17 H 1.095152 2.168966 2.899700 2.924548 4.380044 6 7 8 9 10 6 H 0.000000 7 H 1.776960 0.000000 8 H 1.776733 1.777917 0.000000 9 F 2.610636 3.328321 2.654691 0.000000 10 H 2.483792 2.513318 3.068411 2.013517 0.000000 11 H 3.826005 2.680227 3.194512 3.319867 2.483319 12 H 3.733277 3.095844 2.522251 2.690225 3.065789 13 F 5.822010 5.115338 4.981216 4.117165 4.121522 14 H 4.851087 4.787180 4.321394 2.544220 3.226250 15 H 6.258745 5.919844 6.132985 4.350282 3.917728 16 H 5.430081 4.726595 5.376249 4.220857 3.076794 17 H 4.799634 4.713319 5.067572 3.156729 2.381658 11 12 13 14 15 11 H 0.000000 12 H 1.766515 0.000000 13 F 2.609116 2.535399 0.000000 14 H 3.056543 2.466410 2.017995 0.000000 15 H 3.769368 4.277473 2.579975 2.501959 0.000000 16 H 2.592061 3.772643 2.675393 3.073149 1.775545 17 H 3.254736 3.885492 3.324568 2.495336 1.772349 16 17 16 H 0.000000 17 H 1.781105 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 -1.750624 1.066941 0.713560 2 6 0 -1.258714 0.011365 -0.263249 3 6 0 0.028533 -0.704579 0.144963 4 6 0 1.252564 0.201159 0.222349 5 6 0 2.554827 -0.546358 0.456456 6 1 0 3.397615 0.151825 0.455783 7 1 0 2.535458 -1.066002 1.420754 8 1 0 2.717207 -1.286951 -0.333993 9 9 0 1.360432 0.896344 -0.997144 10 1 0 1.114285 0.963804 1.000132 11 1 0 -0.125230 -1.184690 1.120312 12 1 0 0.216639 -1.503191 -0.583289 13 9 0 -2.254007 -0.973921 -0.373465 14 1 0 -1.130416 0.449141 -1.259320 15 1 0 -2.725816 1.444604 0.390998 16 1 0 -1.860260 0.645473 1.719442 17 1 0 -1.056827 1.913009 0.760180 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5270970 1.3759902 1.2767554 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 330.3574432588 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= 2.94D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/442739/Gau-6748.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000029 -0.000041 0.000024 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) = -396.238380514 A.U. after 6 cycles NFock= 6 Conv=0.57D-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 -0.000001132 0.000007851 0.000003684 2 6 0.000000332 -0.000012051 -0.000001842 3 6 -0.000001921 0.000003791 0.000007082 4 6 0.000012337 0.000006492 -0.000007254 5 6 -0.000009332 -0.000003893 0.000005713 6 1 -0.000003358 -0.000000174 -0.000003468 7 1 0.000002808 0.000002136 -0.000003708 8 1 0.000005066 0.000003267 -0.000002590 9 9 -0.000003570 -0.000007744 0.000003881 10 1 -0.000000517 0.000004312 0.000001432 11 1 0.000003933 -0.000002020 -0.000002423 12 1 0.000000270 -0.000000328 -0.000002545 13 9 -0.000000626 -0.000002736 -0.000000194 14 1 -0.000000156 0.000005282 0.000002346 15 1 -0.000001628 -0.000000808 -0.000001346 16 1 0.000000531 -0.000002559 -0.000001005 17 1 -0.000003037 -0.000000818 0.000002235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012337 RMS 0.000004379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009388 RMS 0.000002418 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 2 3 4 5 6 7 8 DE= -5.41D-08 DEPred=-4.81D-08 R= 1.13D+00 Trust test= 1.13D+00 RLast= 4.43D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00129 0.00278 0.00460 0.00480 0.03420 Eigenvalues --- 0.04131 0.04492 0.04898 0.05381 0.05550 Eigenvalues --- 0.05657 0.05713 0.05784 0.05952 0.08761 Eigenvalues --- 0.09693 0.10028 0.11982 0.15005 0.15728 Eigenvalues --- 0.16001 0.16048 0.16163 0.16283 0.17205 Eigenvalues --- 0.17651 0.21789 0.23454 0.24865 0.29771 Eigenvalues --- 0.30127 0.30708 0.32470 0.33594 0.33876 Eigenvalues --- 0.33892 0.34041 0.34171 0.34194 0.34297 Eigenvalues --- 0.34366 0.34485 0.34718 0.44036 0.47230 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-2.19898865D-09. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.22564 -0.18563 -0.05548 0.01547 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00017442 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87237 -0.00000 0.00001 -0.00001 -0.00000 2.87236 R2 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 R3 2.07134 -0.00000 -0.00000 -0.00000 -0.00000 2.07134 R4 2.06954 -0.00000 0.00000 -0.00000 -0.00000 2.06954 R5 2.88839 0.00000 -0.00000 0.00001 0.00001 2.88839 R6 2.65474 -0.00000 -0.00000 -0.00000 -0.00001 2.65474 R7 2.07032 -0.00000 0.00000 -0.00001 -0.00001 2.07031 R8 2.88120 -0.00000 0.00000 -0.00001 -0.00001 2.88119 R9 2.07479 0.00000 -0.00001 0.00001 -0.00000 2.07479 R10 2.07312 -0.00000 0.00000 -0.00001 -0.00001 2.07312 R11 2.87181 -0.00001 0.00002 -0.00003 -0.00001 2.87180 R12 2.66048 0.00001 -0.00002 0.00003 0.00001 2.66049 R13 2.07500 -0.00000 0.00000 -0.00001 -0.00000 2.07499 R14 2.06815 -0.00000 0.00000 -0.00001 -0.00000 2.06815 R15 2.07033 0.00000 -0.00000 0.00001 0.00001 2.07034 R16 2.06979 -0.00000 0.00000 -0.00001 -0.00001 2.06979 A1 1.91625 0.00000 -0.00006 0.00006 0.00000 1.91625 A2 1.93380 0.00000 0.00006 -0.00002 0.00004 1.93384 A3 1.93783 -0.00000 -0.00003 -0.00001 -0.00004 1.93779 A4 1.89025 -0.00000 -0.00000 0.00001 0.00001 1.89026 A5 1.88648 -0.00000 0.00002 -0.00003 -0.00001 1.88647 A6 1.89796 -0.00000 0.00001 -0.00001 -0.00000 1.89796 A7 2.01110 -0.00000 -0.00000 -0.00000 -0.00000 2.01109 A8 1.88410 -0.00000 0.00004 -0.00004 0.00000 1.88410 A9 1.92269 0.00000 -0.00007 0.00007 -0.00000 1.92269 A10 1.86408 0.00000 0.00001 -0.00001 -0.00001 1.86408 A11 1.90854 0.00000 0.00001 0.00002 0.00003 1.90857 A12 1.86700 -0.00000 0.00002 -0.00004 -0.00002 1.86698 A13 1.99480 -0.00000 0.00000 -0.00001 -0.00001 1.99479 A14 1.90090 0.00000 -0.00005 0.00004 -0.00001 1.90089 A15 1.88399 -0.00000 0.00001 0.00000 0.00001 1.88400 A16 1.90405 -0.00000 0.00008 -0.00010 -0.00002 1.90403 A17 1.90550 0.00000 -0.00005 0.00006 0.00001 1.90551 A18 1.87067 0.00000 -0.00000 0.00002 0.00002 1.87068 A19 1.98621 0.00000 0.00000 0.00002 0.00002 1.98623 A20 1.88692 -0.00000 -0.00004 0.00002 -0.00002 1.88690 A21 1.92565 -0.00000 0.00004 -0.00005 -0.00001 1.92564 A22 1.88669 -0.00000 0.00005 -0.00004 0.00001 1.88670 A23 1.91818 -0.00000 -0.00004 0.00003 -0.00002 1.91816 A24 1.85485 0.00000 -0.00001 0.00003 0.00002 1.85487 A25 1.92411 -0.00001 0.00001 -0.00006 -0.00005 1.92406 A26 1.93237 -0.00000 -0.00004 0.00002 -0.00002 1.93235 A27 1.92673 0.00001 0.00003 0.00003 0.00006 1.92679 A28 1.89309 0.00000 0.00000 -0.00001 -0.00001 1.89308 A29 1.89310 0.00000 -0.00001 0.00002 0.00001 1.89311 A30 1.89348 -0.00000 0.00001 -0.00002 -0.00000 1.89348 D1 -3.03660 0.00000 0.00028 0.00003 0.00031 -3.03629 D2 -0.95535 0.00000 0.00032 -0.00001 0.00030 -0.95505 D3 1.07753 -0.00000 0.00033 -0.00005 0.00028 1.07780 D4 -0.94944 0.00000 0.00028 0.00007 0.00035 -0.94909 D5 1.13181 0.00000 0.00032 0.00002 0.00034 1.13215 D6 -3.11850 0.00000 0.00033 -0.00001 0.00032 -3.11818 D7 1.16157 0.00000 0.00031 0.00004 0.00035 1.16192 D8 -3.04037 0.00000 0.00035 -0.00001 0.00034 -3.04003 D9 -1.00749 -0.00000 0.00036 -0.00005 0.00031 -1.00718 D10 -1.11801 0.00000 0.00017 -0.00001 0.00016 -1.11785 D11 1.01616 -0.00000 0.00024 -0.00012 0.00012 1.01628 D12 3.04165 -0.00000 0.00022 -0.00007 0.00015 3.04179 D13 3.07288 0.00000 0.00011 0.00005 0.00016 3.07305 D14 -1.07613 -0.00000 0.00018 -0.00006 0.00013 -1.07600 D15 0.94935 0.00000 0.00016 -0.00001 0.00015 0.94950 D16 1.05844 0.00000 0.00008 0.00010 0.00018 1.05862 D17 -3.09057 -0.00000 0.00015 -0.00001 0.00014 -3.09043 D18 -1.06509 0.00000 0.00013 0.00004 0.00017 -1.06492 D19 -3.01442 -0.00000 -0.00009 0.00003 -0.00006 -3.01448 D20 -0.91826 -0.00000 -0.00005 0.00001 -0.00004 -0.91831 D21 1.10329 0.00000 -0.00006 0.00003 -0.00003 1.10326 D22 1.13632 -0.00000 -0.00009 0.00006 -0.00003 1.13629 D23 -3.05071 -0.00000 -0.00005 0.00004 -0.00001 -3.05072 D24 -1.02915 -0.00000 -0.00006 0.00006 -0.00000 -1.02916 D25 -0.90276 -0.00000 -0.00011 0.00007 -0.00004 -0.90280 D26 1.19340 -0.00000 -0.00007 0.00005 -0.00002 1.19337 D27 -3.06823 0.00000 -0.00008 0.00006 -0.00002 -3.06825 D28 3.09602 0.00000 -0.00018 -0.00003 -0.00021 3.09582 D29 -1.09229 -0.00000 -0.00020 -0.00006 -0.00026 -1.09255 D30 1.00477 -0.00000 -0.00019 -0.00004 -0.00023 1.00454 D31 0.99974 0.00000 -0.00017 -0.00004 -0.00021 0.99953 D32 3.09461 -0.00000 -0.00019 -0.00007 -0.00026 3.09435 D33 -1.09151 -0.00000 -0.00018 -0.00005 -0.00023 -1.09174 D34 -1.01766 -0.00000 -0.00016 -0.00007 -0.00023 -1.01788 D35 1.07721 -0.00000 -0.00018 -0.00010 -0.00028 1.07693 D36 -3.10891 -0.00000 -0.00017 -0.00008 -0.00025 -3.10916 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000710 0.001800 YES RMS Displacement 0.000174 0.001200 YES Predicted change in Energy=-3.765089D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.52 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0944 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0961 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0952 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5285 -DE/DX = 0.0 ! ! R6 R(2,13) 1.4048 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0956 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5247 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0979 -DE/DX = 0.0 ! ! R10 R(3,12) 1.097 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5197 -DE/DX = 0.0 ! ! R12 R(4,9) 1.4079 -DE/DX = 0.0 ! ! R13 R(4,10) 1.098 -DE/DX = 0.0 ! ! R14 R(5,6) 1.0944 -DE/DX = 0.0 ! ! R15 R(5,7) 1.0956 -DE/DX = 0.0 ! ! R16 R(5,8) 1.0953 -DE/DX = 0.0 ! ! A1 A(2,1,15) 109.7928 -DE/DX = 0.0 ! ! A2 A(2,1,16) 110.7985 -DE/DX = 0.0 ! ! A3 A(2,1,17) 111.0293 -DE/DX = 0.0 ! ! A4 A(15,1,16) 108.3032 -DE/DX = 0.0 ! ! A5 A(15,1,17) 108.0871 -DE/DX = 0.0 ! ! A6 A(16,1,17) 108.7452 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.2273 -DE/DX = 0.0 ! ! A8 A(1,2,13) 107.9508 -DE/DX = 0.0 ! ! A9 A(1,2,14) 110.1622 -DE/DX = 0.0 ! ! A10 A(3,2,13) 106.8042 -DE/DX = 0.0 ! ! A11 A(3,2,14) 109.3515 -DE/DX = 0.0 ! ! A12 A(13,2,14) 106.9713 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.2938 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.9133 -DE/DX = 0.0 ! ! A15 A(2,3,12) 107.9446 -DE/DX = 0.0 ! ! A16 A(4,3,11) 109.0939 -DE/DX = 0.0 ! ! A17 A(4,3,12) 109.1771 -DE/DX = 0.0 ! ! A18 A(11,3,12) 107.1813 -DE/DX = 0.0 ! ! A19 A(3,4,5) 113.8013 -DE/DX = 0.0 ! ! A20 A(3,4,9) 108.1125 -DE/DX = 0.0 ! ! A21 A(3,4,10) 110.3317 -DE/DX = 0.0 ! ! A22 A(5,4,9) 108.0995 -DE/DX = 0.0 ! ! A23 A(5,4,10) 109.9034 -DE/DX = 0.0 ! ! A24 A(9,4,10) 106.2751 -DE/DX = 0.0 ! ! A25 A(4,5,6) 110.2432 -DE/DX = 0.0 ! ! A26 A(4,5,7) 110.7167 -DE/DX = 0.0 ! ! A27 A(4,5,8) 110.3933 -DE/DX = 0.0 ! ! A28 A(6,5,7) 108.4661 -DE/DX = 0.0 ! ! A29 A(6,5,8) 108.4664 -DE/DX = 0.0 ! ! A30 A(7,5,8) 108.4886 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) -173.9845 -DE/DX = 0.0 ! ! D2 D(15,1,2,13) -54.7377 -DE/DX = 0.0 ! ! D3 D(15,1,2,14) 61.7377 -DE/DX = 0.0 ! ! D4 D(16,1,2,3) -54.3989 -DE/DX = 0.0 ! ! D5 D(16,1,2,13) 64.8478 -DE/DX = 0.0 ! ! D6 D(16,1,2,14) -178.6768 -DE/DX = 0.0 ! ! D7 D(17,1,2,3) 66.553 -DE/DX = 0.0 ! ! D8 D(17,1,2,13) -174.2002 -DE/DX = 0.0 ! ! D9 D(17,1,2,14) -57.7248 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -64.0573 -DE/DX = 0.0 ! ! D11 D(1,2,3,11) 58.2217 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) 174.2735 -DE/DX = 0.0 ! ! D13 D(13,2,3,4) 176.0632 -DE/DX = 0.0 ! ! D14 D(13,2,3,11) -61.6578 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) 54.394 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) 60.6443 -DE/DX = 0.0 ! ! D17 D(14,2,3,11) -177.0767 -DE/DX = 0.0 ! ! D18 D(14,2,3,12) -61.0249 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -172.7134 -DE/DX = 0.0 ! ! D20 D(2,3,4,9) -52.6127 -DE/DX = 0.0 ! ! D21 D(2,3,4,10) 63.2141 -DE/DX = 0.0 ! ! D22 D(11,3,4,5) 65.1063 -DE/DX = 0.0 ! ! D23 D(11,3,4,9) -174.793 -DE/DX = 0.0 ! ! D24 D(11,3,4,10) -58.9662 -DE/DX = 0.0 ! ! D25 D(12,3,4,5) -51.7241 -DE/DX = 0.0 ! ! D26 D(12,3,4,9) 68.3766 -DE/DX = 0.0 ! ! D27 D(12,3,4,10) -175.7966 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 177.3891 -DE/DX = 0.0 ! ! D29 D(3,4,5,7) -62.5839 -DE/DX = 0.0 ! ! D30 D(3,4,5,8) 57.5692 -DE/DX = 0.0 ! ! D31 D(9,4,5,6) 57.281 -DE/DX = 0.0 ! ! D32 D(9,4,5,7) 177.3081 -DE/DX = 0.0 ! ! D33 D(9,4,5,8) -62.5389 -DE/DX = 0.0 ! ! D34 D(10,4,5,6) -58.3075 -DE/DX = 0.0 ! ! D35 D(10,4,5,7) 61.7195 -DE/DX = 0.0 ! ! D36 D(10,4,5,8) -178.1274 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.098191 -0.019859 0.001470 2 6 0 0.035156 -0.019296 1.515601 3 6 0 1.467546 0.057597 2.043394 4 6 0 2.333898 -1.144385 1.683847 5 6 0 3.696353 -1.141681 2.357037 6 1 0 4.249428 -2.049320 2.096166 7 1 0 4.284142 -0.273624 2.038828 8 1 0 3.583977 -1.104798 3.445920 9 9 0 1.651889 -2.310078 2.081470 10 1 0 2.455173 -1.215155 0.594820 11 1 0 1.940734 0.969836 1.656911 12 1 0 1.420735 0.154391 3.135162 13 9 0 -0.640723 1.108953 2.009350 14 1 0 -0.460856 -0.899768 1.938692 15 1 0 -1.155207 0.030981 -0.277472 16 1 0 0.414918 0.844941 -0.434755 17 1 0 0.323698 -0.933820 -0.429856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519991 0.000000 3 C 2.574293 1.528469 0.000000 4 C 3.163859 2.564829 1.524664 0.000000 5 C 4.604970 3.920731 2.550338 1.519696 0.000000 6 H 5.235289 4.713612 3.490094 2.158279 1.094419 7 H 4.839429 4.288628 2.836009 2.165107 1.095571 8 H 5.157489 4.183130 2.792405 2.160825 1.095287 9 F 3.554474 2.860370 2.375146 1.407865 2.370848 10 H 2.881053 2.852087 2.166489 1.098042 2.156696 11 H 2.806634 2.151645 1.097932 2.150635 2.833881 12 H 3.486764 2.138451 1.097050 2.151047 2.731982 13 F 2.366461 1.404829 2.356120 3.745911 4.898619 14 H 2.158377 1.095567 2.155515 2.816990 4.185203 15 H 1.094384 2.152812 3.502279 4.171584 5.643883 16 H 1.096108 2.166798 2.805202 3.482582 4.744322 17 H 1.095152 2.168966 2.899700 2.924548 4.380044 6 7 8 9 10 6 H 0.000000 7 H 1.776960 0.000000 8 H 1.776733 1.777917 0.000000 9 F 2.610636 3.328321 2.654691 0.000000 10 H 2.483792 2.513318 3.068411 2.013517 0.000000 11 H 3.826005 2.680227 3.194512 3.319867 2.483319 12 H 3.733277 3.095844 2.522251 2.690225 3.065789 13 F 5.822010 5.115338 4.981216 4.117165 4.121522 14 H 4.851087 4.787180 4.321394 2.544220 3.226250 15 H 6.258745 5.919844 6.132985 4.350282 3.917728 16 H 5.430081 4.726595 5.376249 4.220857 3.076794 17 H 4.799634 4.713319 5.067572 3.156729 2.381658 11 12 13 14 15 11 H 0.000000 12 H 1.766515 0.000000 13 F 2.609116 2.535399 0.000000 14 H 3.056543 2.466410 2.017995 0.000000 15 H 3.769368 4.277473 2.579975 2.501959 0.000000 16 H 2.592061 3.772643 2.675393 3.073149 1.775545 17 H 3.254736 3.885492 3.324568 2.495336 1.772349 16 17 16 H 0.000000 17 H 1.781105 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 -1.750624 1.066941 0.713560 2 6 0 -1.258714 0.011365 -0.263249 3 6 0 0.028533 -0.704579 0.144963 4 6 0 1.252564 0.201159 0.222349 5 6 0 2.554827 -0.546358 0.456456 6 1 0 3.397615 0.151825 0.455783 7 1 0 2.535458 -1.066002 1.420754 8 1 0 2.717207 -1.286951 -0.333993 9 9 0 1.360432 0.896344 -0.997144 10 1 0 1.114285 0.963804 1.000132 11 1 0 -0.125230 -1.184690 1.120312 12 1 0 0.216639 -1.503191 -0.583289 13 9 0 -2.254007 -0.973921 -0.373465 14 1 0 -1.130416 0.449141 -1.259320 15 1 0 -2.725816 1.444604 0.390998 16 1 0 -1.860260 0.645473 1.719442 17 1 0 -1.056827 1.913009 0.760180 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5270970 1.3759902 1.2767554 ********************************************************************** 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 -- -24.66924 -24.66009 -10.26790 -10.25887 -10.19109 Alpha occ. eigenvalues -- -10.18781 -10.18264 -1.17374 -1.16543 -0.80911 Alpha occ. eigenvalues -- -0.75874 -0.70008 -0.62191 -0.58248 -0.51227 Alpha occ. eigenvalues -- -0.49559 -0.47829 -0.45916 -0.44014 -0.42502 Alpha occ. eigenvalues -- -0.40166 -0.39537 -0.38886 -0.38809 -0.37600 Alpha occ. eigenvalues -- -0.34200 -0.32601 -0.31898 -0.30831 Alpha virt. eigenvalues -- 0.08180 0.10444 0.11244 0.11947 0.13535 Alpha virt. eigenvalues -- 0.14314 0.16311 0.16607 0.17258 0.18397 Alpha virt. eigenvalues -- 0.19767 0.20556 0.23306 0.25763 0.27005 Alpha virt. eigenvalues -- 0.28442 0.49831 0.50149 0.53268 0.55000 Alpha virt. eigenvalues -- 0.55958 0.58035 0.59921 0.61605 0.63448 Alpha virt. eigenvalues -- 0.65679 0.68880 0.69711 0.76809 0.79817 Alpha virt. eigenvalues -- 0.82168 0.84155 0.87515 0.88459 0.89944 Alpha virt. eigenvalues -- 0.90523 0.91773 0.92317 0.94541 0.96313 Alpha virt. eigenvalues -- 0.98250 1.03594 1.12757 1.15546 1.22233 Alpha virt. eigenvalues -- 1.26696 1.28538 1.34477 1.38786 1.41396 Alpha virt. eigenvalues -- 1.42904 1.43909 1.48177 1.51498 1.56944 Alpha virt. eigenvalues -- 1.63457 1.76568 1.78151 1.79233 1.80701 Alpha virt. eigenvalues -- 1.83749 1.84057 1.85751 1.92173 1.93036 Alpha virt. eigenvalues -- 1.96427 1.98734 2.01832 2.04651 2.06058 Alpha virt. eigenvalues -- 2.07199 2.10814 2.18019 2.20157 2.21633 Alpha virt. eigenvalues -- 2.23238 2.25194 2.26980 2.33910 2.44375 Alpha virt. eigenvalues -- 2.46271 2.55662 2.58445 2.62636 2.63144 Alpha virt. eigenvalues -- 2.72156 2.82681 3.03483 3.07550 4.09277 Alpha virt. eigenvalues -- 4.17713 4.28963 4.35350 4.41399 4.49369 Alpha virt. eigenvalues -- 4.58004 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.204982 0.350814 -0.047791 -0.000092 -0.000121 0.000006 2 C 0.350814 4.618831 0.348276 -0.020761 0.004513 -0.000096 3 C -0.047791 0.348276 5.289213 0.292310 -0.040518 0.004675 4 C -0.000092 -0.020761 0.292310 4.671513 0.359611 -0.024294 5 C -0.000121 0.004513 -0.040518 0.359611 5.172283 0.368005 6 H 0.000006 -0.000096 0.004675 -0.024294 0.368005 0.550204 7 H 0.000015 -0.000165 -0.000271 -0.021826 0.344039 -0.026954 8 H 0.000005 -0.000149 -0.009318 -0.026752 0.367765 -0.029407 9 F -0.001445 0.001433 -0.040961 0.238120 -0.033885 0.000729 10 H 0.005023 -0.009838 -0.059846 0.365191 -0.059280 -0.005014 11 H -0.010628 -0.028355 0.331510 -0.021667 -0.001321 -0.000151 12 H 0.006360 -0.033096 0.356382 -0.027900 -0.009205 0.000005 13 F -0.038038 0.242192 -0.031294 0.002065 -0.000023 0.000000 14 H -0.061266 0.368677 -0.059074 -0.002148 0.000068 0.000000 15 H 0.369250 -0.025104 0.005508 -0.000022 -0.000000 -0.000000 16 H 0.365404 -0.028077 -0.008493 -0.000049 -0.000041 0.000001 17 H 0.339831 -0.017511 -0.002788 0.000504 0.000144 -0.000002 7 8 9 10 11 12 1 C 0.000015 0.000005 -0.001445 0.005023 -0.010628 0.006360 2 C -0.000165 -0.000149 0.001433 -0.009838 -0.028355 -0.033096 3 C -0.000271 -0.009318 -0.040961 -0.059846 0.331510 0.356382 4 C -0.021826 -0.026752 0.238120 0.365191 -0.021667 -0.027900 5 C 0.344039 0.367765 -0.033885 -0.059280 -0.001321 -0.009205 6 H -0.026954 -0.029407 0.000729 -0.005014 -0.000151 0.000005 7 H 0.578172 -0.026896 0.002368 0.001222 0.001165 0.000312 8 H -0.026896 0.552088 0.000493 0.005885 0.000243 0.006018 9 F 0.002368 0.000493 9.188211 -0.034940 0.002359 0.000021 10 H 0.001222 0.005885 -0.034940 0.657633 0.000279 0.006218 11 H 0.001165 0.000243 0.002359 0.000279 0.602106 -0.033233 12 H 0.000312 0.006018 0.000021 0.006218 -0.033233 0.577094 13 F -0.000000 -0.000001 0.000006 0.000001 0.001255 0.001897 14 H -0.000013 0.000018 0.009337 0.000378 0.006844 -0.005914 15 H 0.000000 0.000000 -0.000006 -0.000081 -0.000070 -0.000159 16 H 0.000000 -0.000000 0.000014 0.000103 0.005829 -0.000062 17 H -0.000006 -0.000000 0.001129 0.000943 0.000414 -0.000183 13 14 15 16 17 1 C -0.038038 -0.061266 0.369250 0.365404 0.339831 2 C 0.242192 0.368677 -0.025104 -0.028077 -0.017511 3 C -0.031294 -0.059074 0.005508 -0.008493 -0.002788 4 C 0.002065 -0.002148 -0.000022 -0.000049 0.000504 5 C -0.000023 0.000068 -0.000000 -0.000041 0.000144 6 H 0.000000 0.000000 -0.000000 0.000001 -0.000002 7 H -0.000000 -0.000013 0.000000 0.000000 -0.000006 8 H -0.000001 0.000018 0.000000 -0.000000 -0.000000 9 F 0.000006 0.009337 -0.000006 0.000014 0.001129 10 H 0.000001 0.000378 -0.000081 0.000103 0.000943 11 H 0.001255 0.006844 -0.000070 0.005829 0.000414 12 H 0.001897 -0.005914 -0.000159 -0.000062 -0.000183 13 F 9.184962 -0.031991 0.000869 0.000686 0.002403 14 H -0.031991 0.633756 -0.004711 0.005757 0.001170 15 H 0.000869 -0.004711 0.546171 -0.029987 -0.025862 16 H 0.000686 0.005757 -0.029987 0.565441 -0.028032 17 H 0.002403 0.001170 -0.025862 -0.028032 0.573574 Mulliken charges: 1 1 C -0.482309 2 C 0.228415 3 C -0.327520 4 C 0.216198 5 C -0.472033 6 H 0.162294 7 H 0.148839 8 H 0.160008 9 F -0.332985 10 H 0.126122 11 H 0.143421 12 H 0.155446 13 F -0.334989 14 H 0.139110 15 H 0.164204 16 H 0.151506 17 H 0.154272 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012327 2 C 0.367525 3 C -0.028653 4 C 0.342320 5 C -0.000892 9 F -0.332985 13 F -0.334989 Electronic spatial extent (au): = 974.4455 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1862 Y= 0.2660 Z= 1.5896 Tot= 2.0011 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.9092 YY= -43.1402 ZZ= -42.2727 XY= -4.3346 XZ= 1.2403 YZ= 0.7556 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4685 YY= 0.3005 ZZ= 1.1680 XY= -4.3346 XZ= 1.2403 YZ= 0.7556 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.0879 YYY= -0.1940 ZZZ= -9.2541 XYY= -0.5964 XXY= 5.7886 XXZ= 0.8155 XZZ= -3.7254 YZZ= -2.0742 YYZ= -2.5024 XYZ= 3.2985 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -811.0090 YYYY= -211.5465 ZZZZ= -139.5916 XXXY= 10.7698 XXXZ= -4.2044 YYYX= 23.8082 YYYZ= -2.6351 ZZZX= -2.0815 ZZZY= -6.0938 XXYY= -173.2241 XXZZ= -159.5644 YYZZ= -58.5885 XXYZ= -1.2303 YYXZ= -0.4675 ZZXY= 6.6616 N-N= 3.303574432588D+02 E-N=-1.591551947827D+03 KE= 3.930375884742D+02 B after Tr= -0.008076 -0.086888 0.020347 Rot= 0.999915 0.012997 -0.000287 0.000751 Ang= 1.49 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 F,4,B8,3,A7,2,D6,0 H,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=1.51999075 B2=1.52846921 B3=1.52466412 B4=1.51969618 B5=1.09441873 B6=1.09557111 B7=1.09528718 B8=1.40786455 B9=1.09804178 B10=1.09793236 B11=1.09704958 B12=1.40482923 B13=1.09556651 B14=1.0943839 B15=1.09610794 B16=1.095152 A1=115.22727726 A2=114.29379129 A3=113.80131801 A4=110.24317539 A5=110.71672096 A6=110.39332161 A7=108.11248443 A8=110.33168628 A9=108.9132703 A10=107.94458927 A11=107.95082562 A12=110.16222363 A13=109.79275324 A14=110.79851125 A15=111.0292943 D1=-64.05733325 D2=-172.71342178 D3=177.38911313 D4=-62.58387623 D5=57.56916524 D6=-52.61269827 D7=63.21410427 D8=58.2216525 D9=174.27346696 D10=119.24679038 D11=-124.27780602 D12=-173.98449478 D13=-54.39894586 D14=66.55296182 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 R,S 2,4-dif luoropentane C1\\0,1\C,-0.0981911479,-0.0198591467,0.0014704505\C,0.03 51560561,-0.0192958225,1.5156005908\C,1.4675455954,0.0575971386,2.0433 939398\C,2.3338981122,-1.144384505,1.6838468477\C,3.6963532391,-1.1416 814709,2.3570371717\H,4.2494279436,-2.0493197295,2.0961664942\H,4.2841 421344,-0.2736242406,2.0388282535\H,3.5839772212,-1.104798262,3.445919 7457\F,1.6518890947,-2.3100782451,2.0814702846\H,2.4551731412,-1.21515 54931,0.5948199473\H,1.9407339442,0.9698356668,1.6569109367\H,1.420734 6564,0.1543914971,3.1351619426\F,-0.6407226747,1.1089528328,2.00934958 36\H,-0.4608561926,-0.8997681326,1.9386920077\H,-1.1552069963,0.030980 5595,-0.2774720974\H,0.4149180035,0.8449405723,-0.4347554699\H,0.32369 81586,-0.9338202681,-0.4298558614\\Version=ES64L-G16RevC.01\State=1-A\ HF=-396.2383805\RMSD=5.749e-09\RMSF=4.379e-06\Dipole=0.6864271,0.01562 12,-0.3852726\Quadrupole=1.2832997,-3.0367791,1.7534794,2.1551741,0.96 40216,-0.0611854\PG=C01 [X(C5H10F2)]\\@ The archive entry for this job was punched. FIREWORKS ENDED AND SPECTATORS GONE AWAY.... AH, HOW VAST AND DARK SHIKI Job cpu time: 0 days 0 hours 9 minutes 27.2 seconds. Elapsed time: 0 days 0 hours 9 minutes 27.9 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Fri Jan 17 19:03:57 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-13362/442739/Gau-6748.chk" ---------------------------------- C5H10F2 R,S 2,4-difluoropentane C1 ---------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0981911479,-0.0198591467,0.0014704505 C,0,0.0351560561,-0.0192958225,1.5156005908 C,0,1.4675455954,0.0575971386,2.0433939398 C,0,2.3338981122,-1.144384505,1.6838468477 C,0,3.6963532391,-1.1416814709,2.3570371717 H,0,4.2494279436,-2.0493197295,2.0961664942 H,0,4.2841421344,-0.2736242406,2.0388282535 H,0,3.5839772212,-1.104798262,3.4459197457 F,0,1.6518890947,-2.3100782451,2.0814702846 H,0,2.4551731412,-1.2151554931,0.5948199473 H,0,1.9407339442,0.9698356668,1.6569109367 H,0,1.4207346564,0.1543914971,3.1351619426 F,0,-0.6407226747,1.1089528328,2.0093495836 H,0,-0.4608561926,-0.8997681326,1.9386920077 H,0,-1.1552069963,0.0309805595,-0.2774720974 H,0,0.4149180035,0.8449405723,-0.4347554699 H,0,0.3236981586,-0.9338202681,-0.4298558614 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.52 calculate D2E/DX2 analytically ! ! R2 R(1,15) 1.0944 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.0961 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.0952 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5285 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.4048 calculate D2E/DX2 analytically ! ! R7 R(2,14) 1.0956 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5247 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0979 calculate D2E/DX2 analytically ! ! R10 R(3,12) 1.097 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5197 calculate D2E/DX2 analytically ! ! R12 R(4,9) 1.4079 calculate D2E/DX2 analytically ! ! R13 R(4,10) 1.098 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.0944 calculate D2E/DX2 analytically ! ! R15 R(5,7) 1.0956 calculate D2E/DX2 analytically ! ! R16 R(5,8) 1.0953 calculate D2E/DX2 analytically ! ! A1 A(2,1,15) 109.7928 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 110.7985 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 111.0293 calculate D2E/DX2 analytically ! ! A4 A(15,1,16) 108.3032 calculate D2E/DX2 analytically ! ! A5 A(15,1,17) 108.0871 calculate D2E/DX2 analytically ! ! A6 A(16,1,17) 108.7452 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 115.2273 calculate D2E/DX2 analytically ! ! A8 A(1,2,13) 107.9508 calculate D2E/DX2 analytically ! ! A9 A(1,2,14) 110.1622 calculate D2E/DX2 analytically ! ! A10 A(3,2,13) 106.8042 calculate D2E/DX2 analytically ! ! A11 A(3,2,14) 109.3515 calculate D2E/DX2 analytically ! ! A12 A(13,2,14) 106.9713 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 114.2938 calculate D2E/DX2 analytically ! ! A14 A(2,3,11) 108.9133 calculate D2E/DX2 analytically ! ! A15 A(2,3,12) 107.9446 calculate D2E/DX2 analytically ! ! A16 A(4,3,11) 109.0939 calculate D2E/DX2 analytically ! ! A17 A(4,3,12) 109.1771 calculate D2E/DX2 analytically ! ! A18 A(11,3,12) 107.1813 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 113.8013 calculate D2E/DX2 analytically ! ! A20 A(3,4,9) 108.1125 calculate D2E/DX2 analytically ! ! A21 A(3,4,10) 110.3317 calculate D2E/DX2 analytically ! ! A22 A(5,4,9) 108.0995 calculate D2E/DX2 analytically ! ! A23 A(5,4,10) 109.9034 calculate D2E/DX2 analytically ! ! A24 A(9,4,10) 106.2751 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 110.2432 calculate D2E/DX2 analytically ! ! A26 A(4,5,7) 110.7167 calculate D2E/DX2 analytically ! ! A27 A(4,5,8) 110.3933 calculate D2E/DX2 analytically ! ! A28 A(6,5,7) 108.4661 calculate D2E/DX2 analytically ! ! A29 A(6,5,8) 108.4664 calculate D2E/DX2 analytically ! ! A30 A(7,5,8) 108.4886 calculate D2E/DX2 analytically ! ! D1 D(15,1,2,3) -173.9845 calculate D2E/DX2 analytically ! ! D2 D(15,1,2,13) -54.7377 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,14) 61.7377 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,3) -54.3989 calculate D2E/DX2 analytically ! ! D5 D(16,1,2,13) 64.8478 calculate D2E/DX2 analytically ! ! D6 D(16,1,2,14) -178.6768 calculate D2E/DX2 analytically ! ! D7 D(17,1,2,3) 66.553 calculate D2E/DX2 analytically ! ! D8 D(17,1,2,13) -174.2002 calculate D2E/DX2 analytically ! ! D9 D(17,1,2,14) -57.7248 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) -64.0573 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,11) 58.2217 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,12) 174.2735 calculate D2E/DX2 analytically ! ! D13 D(13,2,3,4) 176.0632 calculate D2E/DX2 analytically ! ! D14 D(13,2,3,11) -61.6578 calculate D2E/DX2 analytically ! ! D15 D(13,2,3,12) 54.394 calculate D2E/DX2 analytically ! ! D16 D(14,2,3,4) 60.6443 calculate D2E/DX2 analytically ! ! D17 D(14,2,3,11) -177.0767 calculate D2E/DX2 analytically ! ! D18 D(14,2,3,12) -61.0249 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) -172.7134 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,9) -52.6127 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,10) 63.2141 calculate D2E/DX2 analytically ! ! D22 D(11,3,4,5) 65.1063 calculate D2E/DX2 analytically ! ! D23 D(11,3,4,9) -174.793 calculate D2E/DX2 analytically ! ! D24 D(11,3,4,10) -58.9662 calculate D2E/DX2 analytically ! ! D25 D(12,3,4,5) -51.7241 calculate D2E/DX2 analytically ! ! D26 D(12,3,4,9) 68.3766 calculate D2E/DX2 analytically ! ! D27 D(12,3,4,10) -175.7966 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) 177.3891 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,7) -62.5839 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,8) 57.5692 calculate D2E/DX2 analytically ! ! D31 D(9,4,5,6) 57.281 calculate D2E/DX2 analytically ! ! D32 D(9,4,5,7) 177.3081 calculate D2E/DX2 analytically ! ! D33 D(9,4,5,8) -62.5389 calculate D2E/DX2 analytically ! ! D34 D(10,4,5,6) -58.3075 calculate D2E/DX2 analytically ! ! D35 D(10,4,5,7) 61.7195 calculate D2E/DX2 analytically ! ! D36 D(10,4,5,8) -178.1274 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 -0.098191 -0.019859 0.001470 2 6 0 0.035156 -0.019296 1.515601 3 6 0 1.467546 0.057597 2.043394 4 6 0 2.333898 -1.144385 1.683847 5 6 0 3.696353 -1.141681 2.357037 6 1 0 4.249428 -2.049320 2.096166 7 1 0 4.284142 -0.273624 2.038828 8 1 0 3.583977 -1.104798 3.445920 9 9 0 1.651889 -2.310078 2.081470 10 1 0 2.455173 -1.215155 0.594820 11 1 0 1.940734 0.969836 1.656911 12 1 0 1.420735 0.154391 3.135162 13 9 0 -0.640723 1.108953 2.009350 14 1 0 -0.460856 -0.899768 1.938692 15 1 0 -1.155207 0.030981 -0.277472 16 1 0 0.414918 0.844941 -0.434755 17 1 0 0.323698 -0.933820 -0.429856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519991 0.000000 3 C 2.574293 1.528469 0.000000 4 C 3.163859 2.564829 1.524664 0.000000 5 C 4.604970 3.920731 2.550338 1.519696 0.000000 6 H 5.235289 4.713612 3.490094 2.158279 1.094419 7 H 4.839429 4.288628 2.836009 2.165107 1.095571 8 H 5.157489 4.183130 2.792405 2.160825 1.095287 9 F 3.554474 2.860370 2.375146 1.407865 2.370848 10 H 2.881053 2.852087 2.166489 1.098042 2.156696 11 H 2.806634 2.151645 1.097932 2.150635 2.833881 12 H 3.486764 2.138451 1.097050 2.151047 2.731982 13 F 2.366461 1.404829 2.356120 3.745911 4.898619 14 H 2.158377 1.095567 2.155515 2.816990 4.185203 15 H 1.094384 2.152812 3.502279 4.171584 5.643883 16 H 1.096108 2.166798 2.805202 3.482582 4.744322 17 H 1.095152 2.168966 2.899700 2.924548 4.380044 6 7 8 9 10 6 H 0.000000 7 H 1.776960 0.000000 8 H 1.776733 1.777917 0.000000 9 F 2.610636 3.328321 2.654691 0.000000 10 H 2.483792 2.513318 3.068411 2.013517 0.000000 11 H 3.826005 2.680227 3.194512 3.319867 2.483319 12 H 3.733277 3.095844 2.522251 2.690225 3.065789 13 F 5.822010 5.115338 4.981216 4.117165 4.121522 14 H 4.851087 4.787180 4.321394 2.544220 3.226250 15 H 6.258745 5.919844 6.132985 4.350282 3.917728 16 H 5.430081 4.726595 5.376249 4.220857 3.076794 17 H 4.799634 4.713319 5.067572 3.156729 2.381658 11 12 13 14 15 11 H 0.000000 12 H 1.766515 0.000000 13 F 2.609116 2.535399 0.000000 14 H 3.056543 2.466410 2.017995 0.000000 15 H 3.769368 4.277473 2.579975 2.501959 0.000000 16 H 2.592061 3.772643 2.675393 3.073149 1.775545 17 H 3.254736 3.885492 3.324568 2.495336 1.772349 16 17 16 H 0.000000 17 H 1.781105 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 -1.750624 1.066941 0.713560 2 6 0 -1.258714 0.011365 -0.263249 3 6 0 0.028533 -0.704579 0.144963 4 6 0 1.252564 0.201159 0.222349 5 6 0 2.554827 -0.546358 0.456456 6 1 0 3.397615 0.151825 0.455783 7 1 0 2.535458 -1.066002 1.420754 8 1 0 2.717207 -1.286951 -0.333993 9 9 0 1.360432 0.896344 -0.997144 10 1 0 1.114285 0.963804 1.000132 11 1 0 -0.125230 -1.184690 1.120312 12 1 0 0.216639 -1.503191 -0.583289 13 9 0 -2.254007 -0.973921 -0.373465 14 1 0 -1.130416 0.449141 -1.259320 15 1 0 -2.725816 1.444604 0.390998 16 1 0 -1.860260 0.645473 1.719442 17 1 0 -1.056827 1.913009 0.760180 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5270970 1.3759902 1.2767554 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 330.3574432588 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= 2.94D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/442739/Gau-6748.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) = -396.238380514 A.U. after 1 cycles NFock= 1 Conv=0.25D-08 -V/T= 2.0081 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= 3.06D+01 1.27D+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= 1.68D+00 1.70D-01. 51 vectors produced by pass 2 Test12= 5.16D-15 1.85D-09 XBig12= 1.93D-02 1.55D-02. 51 vectors produced by pass 3 Test12= 5.16D-15 1.85D-09 XBig12= 5.77D-05 7.19D-04. 51 vectors produced by pass 4 Test12= 5.16D-15 1.85D-09 XBig12= 6.16D-08 2.65D-05. 19 vectors produced by pass 5 Test12= 5.16D-15 1.85D-09 XBig12= 3.76D-11 6.61D-07. 3 vectors produced by pass 6 Test12= 5.16D-15 1.85D-09 XBig12= 1.94D-14 1.52D-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 54.43 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 -- -24.66924 -24.66009 -10.26790 -10.25887 -10.19109 Alpha occ. eigenvalues -- -10.18781 -10.18264 -1.17374 -1.16543 -0.80911 Alpha occ. eigenvalues -- -0.75874 -0.70008 -0.62191 -0.58248 -0.51227 Alpha occ. eigenvalues -- -0.49559 -0.47829 -0.45916 -0.44014 -0.42502 Alpha occ. eigenvalues -- -0.40166 -0.39537 -0.38886 -0.38809 -0.37600 Alpha occ. eigenvalues -- -0.34200 -0.32601 -0.31898 -0.30831 Alpha virt. eigenvalues -- 0.08180 0.10444 0.11244 0.11947 0.13535 Alpha virt. eigenvalues -- 0.14314 0.16311 0.16607 0.17258 0.18397 Alpha virt. eigenvalues -- 0.19767 0.20556 0.23306 0.25763 0.27005 Alpha virt. eigenvalues -- 0.28442 0.49831 0.50149 0.53268 0.55000 Alpha virt. eigenvalues -- 0.55958 0.58035 0.59921 0.61605 0.63448 Alpha virt. eigenvalues -- 0.65679 0.68880 0.69711 0.76809 0.79817 Alpha virt. eigenvalues -- 0.82168 0.84155 0.87515 0.88459 0.89944 Alpha virt. eigenvalues -- 0.90523 0.91773 0.92317 0.94541 0.96313 Alpha virt. eigenvalues -- 0.98250 1.03594 1.12757 1.15546 1.22233 Alpha virt. eigenvalues -- 1.26696 1.28538 1.34477 1.38786 1.41396 Alpha virt. eigenvalues -- 1.42904 1.43909 1.48177 1.51498 1.56944 Alpha virt. eigenvalues -- 1.63457 1.76568 1.78151 1.79233 1.80701 Alpha virt. eigenvalues -- 1.83749 1.84057 1.85751 1.92173 1.93036 Alpha virt. eigenvalues -- 1.96427 1.98734 2.01832 2.04651 2.06058 Alpha virt. eigenvalues -- 2.07199 2.10814 2.18019 2.20157 2.21633 Alpha virt. eigenvalues -- 2.23238 2.25194 2.26980 2.33910 2.44375 Alpha virt. eigenvalues -- 2.46271 2.55662 2.58445 2.62636 2.63144 Alpha virt. eigenvalues -- 2.72156 2.82681 3.03483 3.07550 4.09277 Alpha virt. eigenvalues -- 4.17713 4.28963 4.35350 4.41399 4.49369 Alpha virt. eigenvalues -- 4.58004 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.204982 0.350814 -0.047791 -0.000092 -0.000121 0.000006 2 C 0.350814 4.618831 0.348276 -0.020761 0.004513 -0.000096 3 C -0.047791 0.348276 5.289213 0.292310 -0.040518 0.004675 4 C -0.000092 -0.020761 0.292310 4.671513 0.359611 -0.024294 5 C -0.000121 0.004513 -0.040518 0.359611 5.172283 0.368005 6 H 0.000006 -0.000096 0.004675 -0.024294 0.368005 0.550204 7 H 0.000015 -0.000165 -0.000271 -0.021826 0.344039 -0.026954 8 H 0.000005 -0.000149 -0.009318 -0.026752 0.367765 -0.029407 9 F -0.001445 0.001433 -0.040961 0.238120 -0.033885 0.000729 10 H 0.005023 -0.009838 -0.059845 0.365191 -0.059280 -0.005014 11 H -0.010628 -0.028355 0.331510 -0.021667 -0.001321 -0.000151 12 H 0.006360 -0.033096 0.356382 -0.027900 -0.009205 0.000005 13 F -0.038038 0.242192 -0.031294 0.002065 -0.000023 0.000000 14 H -0.061266 0.368677 -0.059074 -0.002148 0.000068 0.000000 15 H 0.369250 -0.025104 0.005508 -0.000022 -0.000000 -0.000000 16 H 0.365404 -0.028077 -0.008493 -0.000049 -0.000041 0.000001 17 H 0.339831 -0.017511 -0.002788 0.000504 0.000144 -0.000002 7 8 9 10 11 12 1 C 0.000015 0.000005 -0.001445 0.005023 -0.010628 0.006360 2 C -0.000165 -0.000149 0.001433 -0.009838 -0.028355 -0.033096 3 C -0.000271 -0.009318 -0.040961 -0.059845 0.331510 0.356382 4 C -0.021826 -0.026752 0.238120 0.365191 -0.021667 -0.027900 5 C 0.344039 0.367765 -0.033885 -0.059280 -0.001321 -0.009205 6 H -0.026954 -0.029407 0.000729 -0.005014 -0.000151 0.000005 7 H 0.578172 -0.026896 0.002368 0.001222 0.001165 0.000312 8 H -0.026896 0.552088 0.000493 0.005885 0.000243 0.006018 9 F 0.002368 0.000493 9.188212 -0.034940 0.002359 0.000021 10 H 0.001222 0.005885 -0.034940 0.657633 0.000279 0.006218 11 H 0.001165 0.000243 0.002359 0.000279 0.602106 -0.033233 12 H 0.000312 0.006018 0.000021 0.006218 -0.033233 0.577094 13 F -0.000000 -0.000001 0.000006 0.000001 0.001255 0.001897 14 H -0.000013 0.000018 0.009337 0.000378 0.006844 -0.005914 15 H 0.000000 0.000000 -0.000006 -0.000081 -0.000070 -0.000159 16 H 0.000000 -0.000000 0.000014 0.000103 0.005829 -0.000062 17 H -0.000006 -0.000000 0.001129 0.000943 0.000414 -0.000183 13 14 15 16 17 1 C -0.038038 -0.061266 0.369250 0.365404 0.339831 2 C 0.242192 0.368677 -0.025104 -0.028077 -0.017511 3 C -0.031294 -0.059074 0.005508 -0.008493 -0.002788 4 C 0.002065 -0.002148 -0.000022 -0.000049 0.000504 5 C -0.000023 0.000068 -0.000000 -0.000041 0.000144 6 H 0.000000 0.000000 -0.000000 0.000001 -0.000002 7 H -0.000000 -0.000013 0.000000 0.000000 -0.000006 8 H -0.000001 0.000018 0.000000 -0.000000 -0.000000 9 F 0.000006 0.009337 -0.000006 0.000014 0.001129 10 H 0.000001 0.000378 -0.000081 0.000103 0.000943 11 H 0.001255 0.006844 -0.000070 0.005829 0.000414 12 H 0.001897 -0.005914 -0.000159 -0.000062 -0.000183 13 F 9.184962 -0.031991 0.000869 0.000686 0.002403 14 H -0.031991 0.633756 -0.004711 0.005757 0.001170 15 H 0.000869 -0.004711 0.546171 -0.029987 -0.025862 16 H 0.000686 0.005757 -0.029987 0.565441 -0.028032 17 H 0.002403 0.001170 -0.025862 -0.028032 0.573574 Mulliken charges: 1 1 C -0.482309 2 C 0.228415 3 C -0.327519 4 C 0.216198 5 C -0.472033 6 H 0.162294 7 H 0.148839 8 H 0.160008 9 F -0.332985 10 H 0.126122 11 H 0.143421 12 H 0.155446 13 F -0.334989 14 H 0.139110 15 H 0.164204 16 H 0.151506 17 H 0.154272 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012327 2 C 0.367525 3 C -0.028652 4 C 0.342320 5 C -0.000892 9 F -0.332985 13 F -0.334989 APT charges: 1 1 C -0.001417 2 C 0.644564 3 C -0.020540 4 C 0.620482 5 C 0.015548 6 H -0.016383 7 H -0.001979 8 H -0.007840 9 F -0.503463 10 H -0.076124 11 H -0.018630 12 H -0.028174 13 F -0.527954 14 H -0.057763 15 H -0.009186 16 H -0.012884 17 H 0.001744 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.021744 2 C 0.586801 3 C -0.067344 4 C 0.544358 5 C -0.010653 9 F -0.503463 13 F -0.527954 Electronic spatial extent (au): = 974.4455 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1862 Y= 0.2660 Z= 1.5896 Tot= 2.0012 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.9093 YY= -43.1402 ZZ= -42.2727 XY= -4.3346 XZ= 1.2403 YZ= 0.7556 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4685 YY= 0.3005 ZZ= 1.1680 XY= -4.3346 XZ= 1.2403 YZ= 0.7556 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.0879 YYY= -0.1940 ZZZ= -9.2541 XYY= -0.5964 XXY= 5.7886 XXZ= 0.8155 XZZ= -3.7254 YZZ= -2.0742 YYZ= -2.5024 XYZ= 3.2985 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -811.0090 YYYY= -211.5465 ZZZZ= -139.5916 XXXY= 10.7699 XXXZ= -4.2044 YYYX= 23.8082 YYYZ= -2.6351 ZZZX= -2.0815 ZZZY= -6.0938 XXYY= -173.2241 XXZZ= -159.5644 YYZZ= -58.5885 XXYZ= -1.2303 YYXZ= -0.4675 ZZXY= 6.6616 N-N= 3.303574432588D+02 E-N=-1.591551948687D+03 KE= 3.930375893603D+02 Exact polarizability: 61.030 -2.277 51.818 0.261 0.419 50.433 Approx polarizability: 72.016 1.519 71.953 -0.217 -1.041 73.005 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 --- -2.7991 -0.0011 -0.0006 -0.0003 1.7779 5.6219 Low frequencies --- 43.9708 110.3740 161.9156 Diagonal vibrational polarizability: 11.9358101 10.9217919 26.6471556 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 -- 43.9701 110.3737 161.9155 Red. masses -- 3.7658 2.7602 4.3025 Frc consts -- 0.0043 0.0198 0.0665 IR Inten -- 2.4026 0.9743 2.6533 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.11 0.23 -0.11 0.03 -0.04 -0.23 0.01 -0.03 2 6 -0.02 0.07 0.08 0.05 0.02 0.05 -0.09 0.05 0.01 3 6 -0.00 0.07 0.02 0.00 0.03 0.23 -0.01 0.17 -0.03 4 6 0.01 0.05 -0.07 0.05 -0.01 0.05 0.07 0.06 -0.04 5 6 -0.02 0.06 0.11 0.05 -0.06 -0.16 -0.07 -0.20 -0.06 6 1 0.00 0.03 -0.00 0.08 -0.09 -0.26 0.07 -0.38 0.03 7 1 -0.06 0.24 0.21 0.18 -0.09 -0.17 -0.21 -0.29 -0.11 8 1 -0.01 -0.10 0.26 -0.10 -0.04 -0.20 -0.21 -0.16 -0.12 9 9 0.08 -0.15 -0.18 -0.10 -0.03 0.02 0.22 0.09 -0.00 10 1 0.01 0.19 -0.20 0.19 0.01 0.06 0.17 0.06 -0.01 11 1 0.05 0.08 0.03 -0.02 0.22 0.32 0.02 0.17 -0.03 12 1 -0.04 0.07 0.02 -0.04 -0.11 0.38 -0.04 0.15 -0.02 13 9 0.03 0.05 -0.13 0.08 0.01 -0.11 0.06 -0.13 0.12 14 1 0.01 0.23 0.15 0.21 0.01 0.06 -0.20 0.01 -0.03 15 1 -0.10 -0.07 0.22 -0.01 0.11 -0.26 -0.28 -0.12 -0.06 16 1 -0.19 -0.31 0.14 -0.38 -0.00 -0.08 -0.20 0.02 -0.02 17 1 -0.14 -0.10 0.45 -0.06 -0.03 0.15 -0.34 0.10 -0.04 4 5 6 A A A Frequencies -- 235.8834 245.6939 298.5662 Red. masses -- 1.0523 1.1316 2.9721 Frc consts -- 0.0345 0.0402 0.1561 IR Inten -- 0.0030 0.3978 0.2661 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 0.00 0.01 0.01 0.02 -0.17 0.00 -0.03 2 6 0.00 -0.00 0.01 0.01 0.02 0.01 -0.05 -0.00 0.02 3 6 0.00 -0.00 0.01 -0.01 0.01 0.04 -0.01 -0.06 -0.02 4 6 -0.00 0.00 -0.01 -0.01 0.01 0.01 0.05 -0.09 0.03 5 6 0.01 0.03 0.01 -0.02 -0.01 -0.00 0.20 0.11 -0.06 6 1 -0.04 0.08 0.55 -0.01 -0.02 0.14 0.03 0.32 -0.17 7 1 -0.21 -0.43 -0.25 -0.07 -0.15 -0.08 0.46 0.10 -0.06 8 1 0.26 0.41 -0.30 0.02 0.09 -0.10 0.29 0.16 -0.10 9 9 0.01 -0.02 -0.03 -0.03 -0.03 -0.01 0.12 -0.06 0.06 10 1 -0.02 0.02 -0.03 0.01 0.02 -0.00 0.01 -0.12 0.05 11 1 0.01 0.03 0.03 -0.02 0.05 0.05 -0.00 -0.13 -0.05 12 1 -0.01 -0.03 0.04 -0.01 -0.01 0.06 -0.06 -0.02 -0.09 13 9 -0.01 0.01 0.01 0.03 0.00 -0.05 -0.13 0.07 0.02 14 1 0.01 -0.01 0.01 0.02 0.04 0.02 -0.03 -0.00 0.02 15 1 0.06 0.10 -0.08 -0.24 -0.39 0.30 -0.26 -0.25 -0.06 16 1 -0.14 -0.04 -0.03 0.52 0.18 0.15 -0.07 0.08 0.01 17 1 0.06 -0.06 0.12 -0.26 0.25 -0.40 -0.35 0.16 -0.14 7 8 9 A A A Frequencies -- 346.3914 411.9843 458.5735 Red. masses -- 3.4400 2.9941 2.8321 Frc consts -- 0.2432 0.2994 0.3509 IR Inten -- 0.6293 10.1146 2.1461 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.10 -0.01 -0.08 -0.11 -0.06 -0.03 0.17 0.05 2 6 0.05 0.14 0.02 0.13 -0.05 0.01 -0.06 -0.06 0.21 3 6 0.02 -0.01 -0.17 0.12 -0.08 0.01 0.01 -0.10 0.01 4 6 -0.00 -0.09 0.03 0.08 0.01 -0.09 0.03 -0.06 -0.12 5 6 0.04 -0.02 0.04 0.01 -0.09 0.09 0.04 -0.03 0.05 6 1 -0.01 0.04 0.10 0.13 -0.23 0.24 0.02 -0.00 0.16 7 1 0.03 -0.02 0.04 -0.30 0.00 0.13 -0.14 0.07 0.10 8 1 0.13 -0.00 0.05 0.07 -0.21 0.21 0.21 -0.11 0.16 9 9 -0.16 -0.09 0.02 -0.09 0.11 -0.06 0.01 0.10 -0.04 10 1 -0.04 -0.12 0.05 0.06 -0.02 -0.07 -0.00 -0.11 -0.07 11 1 -0.05 -0.36 -0.36 0.21 -0.02 0.05 0.25 -0.17 0.02 12 1 -0.03 0.26 -0.47 0.12 -0.11 0.05 -0.15 -0.05 -0.08 13 9 0.20 0.00 0.07 -0.07 0.15 0.06 -0.01 -0.08 -0.11 14 1 -0.03 0.18 0.02 0.19 -0.08 0.01 0.04 0.03 0.26 15 1 -0.10 0.01 -0.17 -0.15 -0.41 -0.20 0.06 0.24 -0.13 16 1 -0.26 0.09 -0.03 -0.12 -0.15 -0.08 -0.13 0.54 0.20 17 1 -0.21 0.17 0.11 -0.33 0.09 0.03 0.10 0.08 -0.22 10 11 12 A A A Frequencies -- 487.3398 509.7243 844.1827 Red. masses -- 2.6079 2.5157 2.3817 Frc consts -- 0.3649 0.3851 1.0000 IR Inten -- 1.9781 11.8371 4.9952 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.02 -0.00 -0.01 0.01 -0.04 0.18 0.11 2 6 -0.11 0.07 -0.12 0.06 0.06 -0.04 0.04 0.02 -0.12 3 6 -0.06 0.11 -0.00 -0.12 -0.10 0.03 0.16 -0.10 -0.08 4 6 0.12 -0.07 -0.05 -0.11 -0.15 -0.13 0.03 0.02 -0.02 5 6 0.19 -0.07 0.09 -0.06 0.04 -0.02 -0.03 0.04 -0.01 6 1 0.14 -0.01 0.23 -0.21 0.23 -0.01 0.11 -0.13 -0.02 7 1 0.04 0.03 0.14 -0.03 0.15 0.04 -0.12 -0.01 -0.04 8 1 0.42 -0.14 0.20 0.16 -0.00 0.07 -0.21 0.02 -0.03 9 9 -0.10 0.04 -0.00 0.07 0.07 0.01 -0.01 -0.04 0.05 10 1 0.23 -0.11 0.00 -0.21 -0.23 -0.07 -0.17 -0.03 0.00 11 1 -0.20 0.34 0.09 -0.17 0.30 0.22 0.09 0.32 0.12 12 1 -0.16 -0.09 0.20 -0.36 -0.41 0.30 0.22 -0.40 0.27 13 9 -0.03 -0.06 -0.00 0.12 0.03 0.05 -0.06 -0.07 -0.02 14 1 -0.22 0.03 -0.15 0.08 0.05 -0.04 -0.11 -0.05 -0.16 15 1 -0.01 0.14 0.26 -0.04 -0.10 0.02 -0.11 0.08 0.18 16 1 0.16 -0.16 -0.03 0.00 -0.14 -0.04 -0.06 -0.04 0.02 17 1 0.11 -0.09 0.05 -0.11 0.06 0.12 -0.20 0.29 0.36 13 14 15 A A A Frequencies -- 856.3481 911.9519 946.0168 Red. masses -- 2.6251 1.3854 2.0091 Frc consts -- 1.1342 0.6789 1.0594 IR Inten -- 14.0755 2.3270 21.8075 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 -0.02 0.02 -0.06 0.03 0.09 0.05 0.03 2 6 0.00 -0.02 0.06 -0.02 -0.02 0.04 0.12 0.02 0.02 3 6 0.11 0.17 -0.07 0.00 0.02 -0.11 0.00 0.11 -0.01 4 6 0.03 -0.05 -0.13 -0.04 0.03 0.03 -0.06 -0.06 0.05 5 6 -0.11 0.03 -0.08 0.06 -0.03 0.06 -0.03 -0.09 0.05 6 1 -0.28 0.24 0.09 0.13 -0.11 -0.11 -0.36 0.31 -0.10 7 1 -0.29 0.27 0.04 0.28 -0.20 -0.03 0.41 -0.08 0.05 8 1 0.28 -0.07 0.10 -0.20 0.09 -0.10 0.22 0.07 -0.05 9 9 -0.02 -0.10 0.14 -0.02 0.00 -0.01 -0.00 0.04 -0.06 10 1 0.17 -0.19 0.05 -0.26 0.03 -0.02 0.05 -0.02 0.02 11 1 0.32 0.39 0.07 -0.08 0.40 0.07 0.03 0.09 -0.02 12 1 0.02 0.01 0.09 -0.04 -0.27 0.20 0.08 0.15 -0.02 13 9 -0.02 0.02 -0.01 0.02 0.03 0.00 -0.08 -0.08 -0.02 14 1 -0.11 0.08 0.09 -0.21 0.21 0.11 0.09 -0.05 -0.00 15 1 0.07 -0.06 -0.18 0.11 -0.10 -0.30 0.03 -0.31 -0.23 16 1 -0.06 0.15 0.07 -0.17 0.29 0.15 -0.14 -0.06 -0.04 17 1 0.06 -0.09 -0.18 0.02 -0.05 -0.22 -0.24 0.30 0.27 16 17 18 A A A Frequencies -- 967.4168 1025.9578 1076.0419 Red. masses -- 1.7765 1.5381 3.0915 Frc consts -- 0.9796 0.9539 2.1090 IR Inten -- 21.0420 13.5885 32.7999 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.01 -0.01 0.01 0.02 -0.07 -0.02 -0.08 -0.08 2 6 -0.08 -0.05 -0.03 0.02 0.02 0.07 0.06 0.23 0.06 3 6 0.13 0.02 0.01 -0.02 0.05 -0.01 0.11 -0.01 0.02 4 6 -0.05 -0.07 0.03 -0.06 0.03 -0.11 0.13 -0.17 0.08 5 6 -0.04 -0.07 0.06 0.07 -0.00 0.05 -0.09 0.11 0.04 6 1 -0.30 0.24 -0.13 0.20 -0.17 -0.08 0.03 -0.05 -0.10 7 1 0.39 -0.12 0.03 0.17 -0.18 -0.04 -0.08 -0.08 -0.06 8 1 0.08 0.11 -0.08 -0.18 0.06 -0.07 -0.50 0.18 -0.11 9 9 -0.01 0.03 -0.05 -0.01 -0.03 0.06 -0.01 0.03 -0.06 10 1 -0.07 -0.06 0.01 -0.36 0.02 -0.14 -0.08 -0.23 0.10 11 1 0.36 0.05 0.07 0.43 0.05 0.06 0.02 0.02 0.02 12 1 0.23 -0.01 0.06 -0.36 0.07 -0.12 -0.36 -0.06 -0.04 13 9 0.05 0.06 0.01 -0.01 -0.02 -0.01 -0.08 -0.08 0.00 14 1 0.00 -0.11 -0.05 0.21 -0.19 0.01 0.01 0.33 0.11 15 1 -0.09 0.34 0.34 -0.07 0.01 0.17 0.02 0.10 0.02 16 1 0.17 -0.04 -0.00 0.16 -0.30 -0.18 0.16 -0.08 -0.06 17 1 0.18 -0.21 -0.11 0.00 0.01 0.16 0.17 -0.23 -0.22 19 20 21 A A A Frequencies -- 1153.5737 1169.0634 1170.8717 Red. masses -- 2.5155 1.9864 1.9976 Frc consts -- 1.9723 1.5996 1.6136 IR Inten -- 38.5205 37.3148 25.1227 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.07 0.02 -0.12 0.01 0.06 -0.02 0.01 -0.01 2 6 0.12 0.17 -0.08 0.19 -0.11 -0.03 0.04 -0.02 0.03 3 6 0.04 -0.06 0.07 -0.08 0.06 -0.08 0.03 0.08 -0.04 4 6 -0.14 0.10 -0.09 0.07 0.01 0.00 -0.15 -0.05 0.15 5 6 0.05 -0.08 -0.03 -0.02 0.01 0.02 0.09 0.02 -0.11 6 1 -0.02 0.02 0.05 -0.05 0.04 -0.05 0.25 -0.18 0.25 7 1 0.11 0.02 0.03 0.04 -0.02 0.00 -0.38 0.18 -0.01 8 1 0.34 -0.13 0.07 -0.08 0.07 -0.05 0.15 -0.29 0.20 9 9 0.01 -0.01 0.05 -0.01 -0.00 0.00 0.02 0.01 -0.07 10 1 -0.20 0.20 -0.19 0.12 0.01 0.01 -0.39 -0.27 0.32 11 1 -0.02 -0.13 0.02 -0.30 0.14 -0.08 0.08 0.19 0.03 12 1 0.28 0.08 -0.02 -0.28 -0.02 -0.04 0.07 0.03 0.04 13 9 -0.06 -0.06 0.02 -0.03 -0.00 0.01 -0.01 -0.00 -0.00 14 1 0.15 0.42 0.03 0.51 -0.27 -0.06 0.14 -0.09 0.02 15 1 0.07 0.23 -0.03 -0.03 0.34 0.22 -0.02 0.08 0.09 16 1 0.05 0.24 0.15 0.09 0.25 0.19 0.06 -0.03 -0.02 17 1 0.15 -0.21 -0.30 0.14 -0.18 -0.12 0.04 -0.04 0.01 22 23 24 A A A Frequencies -- 1190.4031 1275.2231 1323.0553 Red. masses -- 2.2404 1.3822 1.2651 Frc consts -- 1.8705 1.3244 1.3047 IR Inten -- 16.0947 0.9421 0.2549 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.10 0.02 -0.03 0.06 -0.00 0.01 -0.01 2 6 0.01 0.05 0.15 -0.04 0.04 -0.11 -0.02 0.02 0.00 3 6 -0.02 -0.11 -0.13 -0.04 -0.04 0.00 -0.11 -0.01 -0.06 4 6 0.04 0.17 0.09 0.03 0.06 0.07 -0.03 -0.05 -0.01 5 6 -0.03 -0.08 -0.04 -0.01 -0.02 -0.02 0.01 0.05 0.03 6 1 -0.24 0.19 0.07 -0.06 0.04 0.06 0.12 -0.09 -0.03 7 1 0.09 0.15 0.09 0.02 0.07 0.04 -0.02 -0.09 -0.05 8 1 0.35 -0.06 0.03 0.07 -0.01 0.00 -0.14 0.03 0.01 9 9 -0.01 -0.02 -0.01 -0.00 -0.01 -0.02 -0.00 0.00 0.00 10 1 0.24 0.13 0.17 0.05 -0.08 0.22 0.47 0.00 0.03 11 1 -0.05 0.22 0.05 0.67 -0.02 0.13 0.35 0.11 0.07 12 1 -0.18 -0.35 0.11 -0.47 -0.05 -0.10 0.55 -0.03 0.13 13 9 -0.00 -0.01 -0.01 0.01 -0.01 0.01 -0.00 -0.02 0.01 14 1 -0.00 0.11 0.17 0.23 -0.05 -0.13 0.41 0.22 0.14 15 1 -0.09 0.05 0.19 0.08 -0.04 -0.15 -0.02 -0.03 -0.01 16 1 0.21 -0.31 -0.21 -0.14 0.16 0.12 0.03 -0.07 -0.04 17 1 0.08 -0.08 0.09 -0.08 0.06 -0.11 0.04 -0.02 -0.02 25 26 27 A A A Frequencies -- 1391.9447 1399.5645 1414.8862 Red. masses -- 1.2641 1.2373 1.2729 Frc consts -- 1.4430 1.4280 1.5014 IR Inten -- 3.6473 8.5442 11.5393 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.00 -0.01 -0.01 -0.01 0.04 0.00 -0.01 -0.06 2 6 -0.09 -0.02 -0.01 0.00 0.07 0.03 0.07 -0.08 -0.04 3 6 0.01 0.02 -0.02 0.02 -0.01 -0.04 -0.02 0.01 0.01 4 6 0.08 -0.03 0.04 -0.04 -0.06 0.06 -0.02 -0.05 0.05 5 6 0.01 -0.04 -0.03 0.02 0.01 -0.03 0.02 0.01 -0.02 6 1 -0.14 0.14 0.03 -0.00 0.02 0.08 -0.01 0.04 0.07 7 1 -0.13 0.12 0.05 -0.08 -0.01 -0.03 -0.07 0.01 -0.02 8 1 -0.01 -0.01 -0.05 -0.03 -0.09 0.07 -0.07 -0.07 0.04 9 9 -0.01 0.01 0.01 0.00 0.01 0.01 -0.00 0.01 0.00 10 1 -0.46 0.28 -0.37 0.22 0.52 -0.48 0.15 0.31 -0.28 11 1 -0.11 -0.00 -0.05 0.10 0.05 0.01 0.27 -0.03 0.03 12 1 0.06 -0.04 0.06 -0.06 -0.08 0.02 -0.24 -0.01 -0.03 13 9 0.00 -0.01 0.01 0.00 0.00 -0.01 -0.01 0.00 0.01 14 1 0.60 0.20 0.16 -0.10 -0.50 -0.22 -0.35 0.49 0.16 15 1 0.00 -0.02 0.04 0.04 -0.06 -0.17 -0.03 0.18 0.25 16 1 -0.10 -0.03 -0.03 0.03 -0.06 0.01 0.02 0.20 0.04 17 1 -0.08 0.09 -0.01 0.08 -0.08 -0.15 -0.14 0.09 0.27 28 29 30 A A A Frequencies -- 1430.9421 1441.9503 1445.4625 Red. masses -- 1.4339 1.4220 1.3738 Frc consts -- 1.7298 1.7420 1.6911 IR Inten -- 16.5985 24.0166 27.2550 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 -0.02 -0.01 0.01 0.00 0.04 -0.11 -0.07 2 6 -0.08 0.00 -0.00 0.03 -0.01 0.00 -0.01 0.08 0.05 3 6 0.13 0.00 -0.00 -0.07 0.01 -0.00 -0.04 -0.03 -0.02 4 6 -0.09 -0.01 -0.01 0.09 -0.02 0.02 0.03 0.00 -0.01 5 6 -0.04 0.05 0.00 -0.13 0.06 -0.04 0.00 -0.01 0.00 6 1 0.19 -0.22 0.05 0.24 -0.37 0.18 -0.02 0.02 -0.04 7 1 0.27 -0.19 -0.12 0.52 -0.09 -0.10 -0.04 0.03 0.02 8 1 0.17 -0.12 0.20 0.42 -0.13 0.24 -0.00 0.04 -0.05 9 9 0.01 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 10 1 0.42 0.05 0.02 -0.33 0.05 -0.13 -0.10 -0.05 0.02 11 1 -0.32 0.05 -0.06 0.14 -0.01 0.02 0.03 0.10 0.06 12 1 -0.32 -0.05 -0.06 0.16 0.03 0.04 0.29 0.05 -0.00 13 9 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.01 14 1 0.39 0.03 0.06 -0.12 0.01 -0.01 -0.02 -0.38 -0.14 15 1 0.00 0.05 0.15 0.00 0.01 -0.03 0.08 0.32 0.29 16 1 -0.16 0.13 0.03 0.06 -0.03 -0.01 -0.08 0.46 0.16 17 1 -0.15 0.12 0.08 0.03 -0.02 -0.01 -0.35 0.19 0.29 31 32 33 A A A Frequencies -- 1505.7374 1515.3255 1518.3531 Red. masses -- 1.0891 1.0498 1.0544 Frc consts -- 1.4548 1.4202 1.4321 IR Inten -- 0.5557 3.1525 2.3990 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 0.01 0.01 -0.01 -0.03 0.02 -0.03 2 6 0.01 -0.01 -0.01 0.00 -0.00 -0.00 -0.03 0.01 -0.02 3 6 -0.01 -0.08 0.02 0.01 -0.02 0.01 0.01 -0.01 0.00 4 6 0.02 0.00 0.01 -0.02 -0.02 -0.01 0.01 0.00 0.00 5 6 0.01 0.01 0.00 -0.01 -0.04 -0.02 0.00 0.00 -0.00 6 1 -0.08 0.11 -0.07 0.15 -0.21 0.39 -0.03 0.04 0.02 7 1 -0.06 -0.18 -0.11 0.26 0.54 0.30 0.01 -0.04 -0.02 8 1 -0.01 -0.13 0.13 -0.14 0.29 -0.33 -0.02 -0.05 0.04 9 9 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 10 1 -0.05 0.03 -0.03 0.09 0.02 -0.04 -0.03 0.00 -0.00 11 1 -0.06 0.54 0.29 -0.04 0.15 0.07 -0.02 0.06 0.03 12 1 0.05 0.40 -0.47 0.01 0.12 -0.14 -0.02 0.04 -0.06 13 9 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 14 1 -0.04 0.03 0.01 0.00 -0.00 -0.00 0.11 -0.02 -0.02 15 1 -0.09 -0.10 0.15 -0.07 -0.10 0.10 -0.11 -0.38 -0.20 16 1 -0.22 -0.05 -0.04 -0.13 0.04 -0.00 0.35 0.38 0.17 17 1 0.08 -0.04 -0.12 0.08 -0.05 -0.01 0.29 -0.28 0.56 34 35 36 A A A Frequencies -- 1528.3906 1531.5383 3044.9619 Red. masses -- 1.0514 1.0599 1.0796 Frc consts -- 1.4471 1.4647 5.8979 IR Inten -- 2.5847 6.0114 14.4600 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 -0.03 -0.02 0.02 -0.00 0.01 0.01 2 6 -0.01 -0.00 0.01 -0.02 -0.03 -0.00 0.00 0.00 -0.00 3 6 -0.00 -0.00 0.00 0.02 -0.02 0.01 -0.00 0.02 0.01 4 6 0.01 0.02 -0.03 -0.01 -0.01 0.01 0.01 -0.05 -0.05 5 6 0.03 0.01 -0.04 -0.01 -0.01 0.01 0.00 0.00 0.01 6 1 -0.19 0.25 0.55 0.07 -0.10 -0.11 -0.06 -0.06 0.00 7 1 0.31 -0.07 -0.06 -0.06 0.09 0.06 0.01 0.05 -0.08 8 1 -0.50 -0.33 0.18 0.12 0.14 -0.10 0.00 -0.02 -0.02 9 9 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 10 1 -0.00 -0.08 0.06 0.04 0.03 -0.03 -0.11 0.63 0.62 11 1 -0.05 -0.00 -0.00 -0.07 0.22 0.11 -0.02 -0.05 0.11 12 1 0.04 0.01 -0.00 -0.03 0.16 -0.20 0.06 -0.23 -0.22 13 9 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 14 1 0.02 -0.00 0.01 0.04 0.07 0.05 -0.00 -0.01 0.02 15 1 0.09 0.14 -0.13 0.26 0.33 -0.44 0.09 -0.03 0.03 16 1 0.14 -0.06 -0.00 0.52 -0.16 0.01 0.01 0.06 -0.13 17 1 -0.11 0.08 -0.01 -0.26 0.18 0.08 -0.10 -0.12 -0.01 37 38 39 A A A Frequencies -- 3049.5722 3057.1540 3059.3055 Red. masses -- 1.0618 1.0382 1.0374 Frc consts -- 5.8179 5.7171 5.7208 IR Inten -- 17.1735 16.9474 14.1197 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.01 -0.03 -0.04 0.00 -0.00 -0.01 2 6 0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 3 6 0.00 0.06 -0.03 -0.00 0.01 0.00 0.00 0.02 -0.00 4 6 -0.00 0.02 0.02 0.00 -0.01 -0.01 0.00 -0.00 -0.00 5 6 0.01 -0.01 -0.00 0.01 -0.00 0.00 -0.04 0.03 -0.01 6 1 -0.08 -0.07 -0.00 -0.08 -0.07 0.00 0.38 0.33 -0.00 7 1 0.00 0.07 -0.13 0.00 0.05 -0.10 -0.02 -0.27 0.50 8 1 -0.02 0.12 0.13 -0.01 0.06 0.06 0.08 -0.38 -0.42 9 9 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 10 1 0.04 -0.22 -0.22 -0.02 0.13 0.13 -0.00 0.02 0.02 11 1 -0.11 -0.31 0.66 -0.00 -0.01 0.03 -0.03 -0.09 0.18 12 1 0.09 -0.36 -0.35 0.02 -0.07 -0.06 0.03 -0.13 -0.13 13 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 14 1 0.01 0.04 -0.09 0.00 0.01 -0.04 0.00 0.01 -0.03 15 1 0.03 -0.01 0.01 -0.42 0.16 -0.15 -0.06 0.02 -0.02 16 1 0.00 0.02 -0.04 -0.06 -0.26 0.59 -0.01 -0.04 0.09 17 1 -0.01 -0.02 0.00 0.33 0.40 0.02 0.05 0.06 0.00 40 41 42 A A A Frequencies -- 3075.7917 3098.0143 3128.7504 Red. masses -- 1.0871 1.1021 1.1018 Frc consts -- 6.0595 6.2320 6.3549 IR Inten -- 11.1618 31.5152 26.0126 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.01 0.00 -0.01 0.01 0.02 0.07 -0.05 2 6 0.01 0.03 -0.07 0.00 0.01 -0.03 0.00 0.01 -0.02 3 6 -0.01 0.01 0.03 0.02 -0.02 -0.08 0.00 -0.00 -0.01 4 6 -0.00 0.01 0.01 0.00 -0.01 -0.01 -0.00 0.00 0.00 5 6 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 0.01 6 1 0.01 0.01 -0.00 -0.01 -0.01 0.00 0.05 0.04 0.00 7 1 -0.00 -0.01 0.01 0.00 0.04 -0.07 0.00 0.05 -0.09 8 1 -0.00 0.02 0.02 0.01 -0.07 -0.08 0.01 -0.04 -0.04 9 9 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 10 1 0.01 -0.08 -0.08 -0.02 0.11 0.11 0.00 -0.02 -0.02 11 1 0.03 0.07 -0.14 -0.08 -0.26 0.52 -0.00 -0.03 0.05 12 1 0.06 -0.25 -0.23 -0.12 0.49 0.44 -0.01 0.02 0.02 13 9 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 14 1 -0.10 -0.35 0.82 -0.04 -0.14 0.33 -0.02 -0.08 0.19 15 1 -0.08 0.03 -0.03 -0.09 0.03 -0.03 0.21 -0.06 0.06 16 1 0.01 0.04 -0.10 0.01 0.04 -0.08 -0.06 -0.26 0.63 17 1 0.08 0.08 0.00 0.06 0.07 0.00 -0.41 -0.48 -0.04 43 44 45 A A A Frequencies -- 3130.6968 3136.0159 3137.1512 Red. masses -- 1.1024 1.1023 1.1033 Frc consts -- 6.3660 6.3873 6.3975 IR Inten -- 34.4031 17.9138 31.0374 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.00 -0.08 -0.00 -0.04 -0.02 -0.00 -0.01 2 6 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 3 6 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 6 0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.01 -0.01 5 6 0.02 0.01 -0.09 0.01 0.02 -0.00 -0.04 -0.08 -0.02 6 1 -0.14 -0.12 -0.02 -0.16 -0.14 -0.00 0.61 0.51 -0.00 7 1 -0.01 -0.36 0.66 0.00 -0.04 0.09 -0.00 0.08 -0.17 8 1 -0.08 0.41 0.42 0.01 -0.05 -0.06 -0.08 0.33 0.37 9 9 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 1 -0.01 0.07 0.07 -0.00 0.01 0.01 -0.01 0.07 0.07 11 1 -0.01 -0.04 0.08 -0.00 -0.01 0.02 -0.00 -0.01 0.02 12 1 -0.01 0.06 0.05 -0.00 0.01 0.01 -0.00 0.03 0.03 13 9 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.00 -0.02 0.04 -0.00 -0.02 0.06 -0.00 -0.00 0.00 15 1 -0.04 0.02 -0.01 0.72 -0.28 0.24 0.16 -0.06 0.06 16 1 -0.01 -0.03 0.07 -0.03 -0.08 0.17 -0.01 -0.01 0.02 17 1 -0.07 -0.09 -0.01 0.30 0.38 0.01 0.09 0.12 0.00 ------------------- - 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 9 and mass 18.99840 Atom 10 has atomic number 1 and mass 1.00783 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 -- 398.653092 1311.594501 1413.537171 X 0.998059 -0.062214 0.002786 Y 0.061735 0.994280 0.087156 Z -0.008193 -0.086815 0.996191 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21727 0.06604 0.06127 Rotational constants (GHZ): 4.52710 1.37599 1.27676 Zero-point vibrational energy 384372.3 (Joules/Mol) 91.86719 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 63.26 158.80 232.96 339.38 353.50 (Kelvin) 429.57 498.38 592.75 659.78 701.17 733.38 1214.59 1232.09 1312.10 1361.11 1391.90 1476.12 1548.18 1659.74 1682.02 1684.62 1712.72 1834.76 1903.58 2002.70 2013.66 2035.71 2058.81 2074.64 2079.70 2166.42 2180.22 2184.57 2199.01 2203.54 4381.02 4387.65 4398.56 4401.66 4425.38 4457.35 4501.57 4504.37 4512.03 4513.66 Zero-point correction= 0.146400 (Hartree/Particle) Thermal correction to Energy= 0.154700 Thermal correction to Enthalpy= 0.155645 Thermal correction to Gibbs Free Energy= 0.113184 Sum of electronic and zero-point Energies= -396.091981 Sum of electronic and thermal Energies= -396.083680 Sum of electronic and thermal Enthalpies= -396.082736 Sum of electronic and thermal Free Energies= -396.125196 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 97.076 29.151 89.365 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.949 Rotational 0.889 2.981 28.093 Vibrational 95.299 23.190 21.323 Vibration 1 0.595 1.980 5.072 Vibration 2 0.606 1.941 3.262 Vibration 3 0.622 1.889 2.527 Vibration 4 0.655 1.786 1.834 Vibration 5 0.660 1.770 1.761 Vibration 6 0.692 1.676 1.425 Vibration 7 0.724 1.583 1.183 Vibration 8 0.776 1.444 0.920 Vibration 9 0.817 1.342 0.770 Vibration 10 0.843 1.278 0.691 Vibration 11 0.865 1.228 0.634 Q Log10(Q) Ln(Q) Total Bot 0.868761D-52 -52.061100 -119.875112 Total V=0 0.189679D+16 15.278019 35.178939 Vib (Bot) 0.639237D-65 -65.194338 -150.115511 Vib (Bot) 1 0.470402D+01 0.672470 1.548418 Vib (Bot) 2 0.185547D+01 0.268454 0.618139 Vib (Bot) 3 0.124785D+01 0.096161 0.221419 Vib (Bot) 4 0.832808D+00 -0.079455 -0.182952 Vib (Bot) 5 0.795977D+00 -0.099099 -0.228185 Vib (Bot) 6 0.637479D+00 -0.195534 -0.450234 Vib (Bot) 7 0.533875D+00 -0.272560 -0.627593 Vib (Bot) 8 0.428800D+00 -0.367745 -0.846765 Vib (Bot) 9 0.371344D+00 -0.430224 -0.990628 Vib (Bot) 10 0.341015D+00 -0.467227 -1.075829 Vib (Bot) 11 0.319642D+00 -0.495337 -1.140555 Vib (V=0) 0.139566D+03 2.144780 4.938539 Vib (V=0) 1 0.523052D+01 0.718545 1.654511 Vib (V=0) 2 0.242166D+01 0.384113 0.884453 Vib (V=0) 3 0.184429D+01 0.265829 0.612095 Vib (V=0) 4 0.147138D+01 0.167723 0.386197 Vib (V=0) 5 0.143999D+01 0.158359 0.364636 Vib (V=0) 6 0.131017D+01 0.117329 0.270159 Vib (V=0) 7 0.123145D+01 0.090418 0.208194 Vib (V=0) 8 0.115869D+01 0.063966 0.147288 Vib (V=0) 9 0.112281D+01 0.050307 0.115837 Vib (V=0) 10 0.110522D+01 0.043449 0.100044 Vib (V=0) 11 0.109344D+01 0.038795 0.089328 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.441613D+08 7.645042 17.603360 Rotational 0.307749D+06 5.488197 12.637040 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001100 0.000007865 0.000003679 2 6 0.000000394 -0.000012056 -0.000001821 3 6 -0.000001929 0.000003793 0.000007058 4 6 0.000012348 0.000006568 -0.000007282 5 6 -0.000009329 -0.000003887 0.000005692 6 1 -0.000003355 -0.000000177 -0.000003464 7 1 0.000002799 0.000002122 -0.000003702 8 1 0.000005068 0.000003265 -0.000002577 9 9 -0.000003583 -0.000007776 0.000003885 10 1 -0.000000518 0.000004300 0.000001453 11 1 0.000003923 -0.000002039 -0.000002415 12 1 0.000000267 -0.000000330 -0.000002542 13 9 -0.000000636 -0.000002727 -0.000000195 14 1 -0.000000175 0.000005276 0.000002347 15 1 -0.000001650 -0.000000808 -0.000001352 16 1 0.000000521 -0.000002573 -0.000001001 17 1 -0.000003043 -0.000000816 0.000002237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012348 RMS 0.000004382 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009422 RMS 0.000002418 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 --- 0.00132 0.00237 0.00282 0.00371 0.03418 Eigenvalues --- 0.03789 0.03929 0.04102 0.04595 0.04614 Eigenvalues --- 0.04675 0.04754 0.06277 0.06368 0.07253 Eigenvalues --- 0.08848 0.09159 0.11188 0.12570 0.12865 Eigenvalues --- 0.12928 0.13406 0.14592 0.14750 0.18221 Eigenvalues --- 0.19323 0.19706 0.21459 0.22003 0.27777 Eigenvalues --- 0.29300 0.30258 0.30690 0.32311 0.33278 Eigenvalues --- 0.33324 0.33879 0.33978 0.34078 0.34228 Eigenvalues --- 0.34374 0.34831 0.34869 0.36826 0.37483 Angle between quadratic step and forces= 73.93 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00022433 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87237 -0.00000 0.00000 -0.00000 -0.00000 2.87236 R2 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 R3 2.07134 -0.00000 0.00000 -0.00000 -0.00000 2.07134 R4 2.06954 -0.00000 0.00000 -0.00000 -0.00000 2.06954 R5 2.88839 0.00000 0.00000 0.00001 0.00001 2.88840 R6 2.65474 -0.00000 0.00000 0.00000 0.00000 2.65475 R7 2.07032 -0.00000 0.00000 -0.00001 -0.00001 2.07031 R8 2.88120 -0.00000 0.00000 -0.00001 -0.00001 2.88119 R9 2.07479 0.00000 0.00000 0.00000 0.00000 2.07479 R10 2.07312 -0.00000 0.00000 -0.00001 -0.00001 2.07311 R11 2.87181 -0.00001 0.00000 -0.00003 -0.00003 2.87178 R12 2.66048 0.00001 0.00000 0.00004 0.00004 2.66051 R13 2.07500 -0.00000 0.00000 -0.00001 -0.00001 2.07499 R14 2.06815 -0.00000 0.00000 -0.00000 -0.00000 2.06815 R15 2.07033 0.00000 0.00000 0.00001 0.00001 2.07034 R16 2.06979 -0.00000 0.00000 -0.00001 -0.00001 2.06979 A1 1.91625 0.00000 0.00000 0.00001 0.00001 1.91625 A2 1.93380 0.00000 0.00000 0.00005 0.00005 1.93384 A3 1.93783 -0.00000 0.00000 -0.00004 -0.00004 1.93779 A4 1.89025 -0.00000 0.00000 0.00001 0.00001 1.89026 A5 1.88648 -0.00000 0.00000 -0.00002 -0.00002 1.88645 A6 1.89796 -0.00000 0.00000 -0.00001 -0.00001 1.89795 A7 2.01110 -0.00000 0.00000 -0.00000 -0.00000 2.01109 A8 1.88410 -0.00000 0.00000 0.00000 0.00000 1.88410 A9 1.92269 0.00000 0.00000 0.00002 0.00002 1.92271 A10 1.86408 0.00000 0.00000 -0.00001 -0.00001 1.86407 A11 1.90854 0.00000 0.00000 0.00002 0.00002 1.90856 A12 1.86700 -0.00000 0.00000 -0.00003 -0.00003 1.86697 A13 1.99480 -0.00000 0.00000 -0.00002 -0.00002 1.99478 A14 1.90090 0.00000 0.00000 0.00000 0.00000 1.90090 A15 1.88399 -0.00000 0.00000 0.00002 0.00002 1.88401 A16 1.90405 -0.00000 0.00000 -0.00005 -0.00005 1.90400 A17 1.90550 0.00000 0.00000 0.00003 0.00003 1.90553 A18 1.87067 0.00000 0.00000 0.00002 0.00002 1.87069 A19 1.98621 0.00000 0.00000 0.00005 0.00005 1.98625 A20 1.88692 -0.00000 0.00000 -0.00001 -0.00001 1.88691 A21 1.92565 -0.00000 0.00000 -0.00003 -0.00003 1.92562 A22 1.88669 -0.00000 0.00000 -0.00000 -0.00000 1.88669 A23 1.91818 -0.00000 0.00000 -0.00002 -0.00002 1.91816 A24 1.85485 0.00000 0.00000 0.00002 0.00002 1.85487 A25 1.92411 -0.00001 0.00000 -0.00008 -0.00008 1.92403 A26 1.93237 -0.00000 0.00000 -0.00001 -0.00001 1.93236 A27 1.92673 0.00001 0.00000 0.00009 0.00009 1.92682 A28 1.89309 0.00000 0.00000 -0.00001 -0.00001 1.89308 A29 1.89310 0.00000 0.00000 0.00002 0.00002 1.89312 A30 1.89348 -0.00000 0.00000 -0.00001 -0.00001 1.89347 D1 -3.03660 0.00000 0.00000 0.00036 0.00036 -3.03624 D2 -0.95535 0.00000 0.00000 0.00035 0.00035 -0.95500 D3 1.07753 -0.00000 0.00000 0.00032 0.00032 1.07785 D4 -0.94944 0.00000 0.00000 0.00041 0.00041 -0.94903 D5 1.13181 0.00000 0.00000 0.00040 0.00040 1.13220 D6 -3.11850 0.00000 0.00000 0.00037 0.00037 -3.11813 D7 1.16157 0.00000 0.00000 0.00041 0.00041 1.16198 D8 -3.04037 0.00000 0.00000 0.00039 0.00039 -3.03997 D9 -1.00749 -0.00000 0.00000 0.00037 0.00037 -1.00712 D10 -1.11801 0.00000 0.00000 0.00020 0.00020 -1.11781 D11 1.01616 -0.00000 0.00000 0.00013 0.00013 1.01629 D12 3.04165 -0.00000 0.00000 0.00017 0.00017 3.04181 D13 3.07288 0.00000 0.00000 0.00021 0.00021 3.07309 D14 -1.07613 -0.00000 0.00000 0.00013 0.00013 -1.07600 D15 0.94935 0.00000 0.00000 0.00017 0.00017 0.94953 D16 1.05844 0.00000 0.00000 0.00024 0.00024 1.05868 D17 -3.09057 -0.00000 0.00000 0.00016 0.00016 -3.09041 D18 -1.06509 0.00000 0.00000 0.00020 0.00020 -1.06488 D19 -3.01442 -0.00000 0.00000 -0.00006 -0.00006 -3.01448 D20 -0.91826 -0.00000 0.00000 -0.00004 -0.00004 -0.91831 D21 1.10329 0.00000 0.00000 -0.00005 -0.00005 1.10324 D22 1.13632 -0.00000 0.00000 -0.00002 -0.00002 1.13630 D23 -3.05071 -0.00000 0.00000 0.00000 0.00000 -3.05071 D24 -1.02915 -0.00000 0.00000 -0.00000 -0.00000 -1.02916 D25 -0.90276 -0.00000 0.00000 -0.00003 -0.00003 -0.90279 D26 1.19340 -0.00000 0.00000 -0.00001 -0.00001 1.19338 D27 -3.06823 0.00000 0.00000 -0.00002 -0.00002 -3.06825 D28 3.09602 0.00000 0.00000 -0.00036 -0.00036 3.09566 D29 -1.09229 -0.00000 0.00000 -0.00044 -0.00044 -1.09273 D30 1.00477 -0.00000 0.00000 -0.00040 -0.00040 1.00437 D31 0.99974 0.00000 0.00000 -0.00038 -0.00038 0.99937 D32 3.09461 -0.00000 0.00000 -0.00045 -0.00045 3.09416 D33 -1.09151 -0.00000 0.00000 -0.00041 -0.00041 -1.09192 D34 -1.01766 -0.00000 0.00000 -0.00038 -0.00038 -1.01804 D35 1.07721 -0.00000 0.00000 -0.00046 -0.00046 1.07675 D36 -3.10891 -0.00000 0.00000 -0.00042 -0.00042 -3.10933 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000836 0.001800 YES RMS Displacement 0.000224 0.001200 YES Predicted change in Energy=-5.385353D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.52 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0944 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0961 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0952 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5285 -DE/DX = 0.0 ! ! R6 R(2,13) 1.4048 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0956 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5247 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0979 -DE/DX = 0.0 ! ! R10 R(3,12) 1.097 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5197 -DE/DX = 0.0 ! ! R12 R(4,9) 1.4079 -DE/DX = 0.0 ! ! R13 R(4,10) 1.098 -DE/DX = 0.0 ! ! R14 R(5,6) 1.0944 -DE/DX = 0.0 ! ! R15 R(5,7) 1.0956 -DE/DX = 0.0 ! ! R16 R(5,8) 1.0953 -DE/DX = 0.0 ! ! A1 A(2,1,15) 109.7928 -DE/DX = 0.0 ! ! A2 A(2,1,16) 110.7985 -DE/DX = 0.0 ! ! A3 A(2,1,17) 111.0293 -DE/DX = 0.0 ! ! A4 A(15,1,16) 108.3032 -DE/DX = 0.0 ! ! A5 A(15,1,17) 108.0871 -DE/DX = 0.0 ! ! A6 A(16,1,17) 108.7452 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.2273 -DE/DX = 0.0 ! ! A8 A(1,2,13) 107.9508 -DE/DX = 0.0 ! ! A9 A(1,2,14) 110.1622 -DE/DX = 0.0 ! ! A10 A(3,2,13) 106.8042 -DE/DX = 0.0 ! ! A11 A(3,2,14) 109.3515 -DE/DX = 0.0 ! ! A12 A(13,2,14) 106.9713 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.2938 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.9133 -DE/DX = 0.0 ! ! A15 A(2,3,12) 107.9446 -DE/DX = 0.0 ! ! A16 A(4,3,11) 109.0939 -DE/DX = 0.0 ! ! A17 A(4,3,12) 109.1771 -DE/DX = 0.0 ! ! A18 A(11,3,12) 107.1813 -DE/DX = 0.0 ! ! A19 A(3,4,5) 113.8013 -DE/DX = 0.0 ! ! A20 A(3,4,9) 108.1125 -DE/DX = 0.0 ! ! A21 A(3,4,10) 110.3317 -DE/DX = 0.0 ! ! A22 A(5,4,9) 108.0995 -DE/DX = 0.0 ! ! A23 A(5,4,10) 109.9034 -DE/DX = 0.0 ! ! A24 A(9,4,10) 106.2751 -DE/DX = 0.0 ! ! A25 A(4,5,6) 110.2432 -DE/DX = 0.0 ! ! A26 A(4,5,7) 110.7167 -DE/DX = 0.0 ! ! A27 A(4,5,8) 110.3933 -DE/DX = 0.0 ! ! A28 A(6,5,7) 108.4661 -DE/DX = 0.0 ! ! A29 A(6,5,8) 108.4664 -DE/DX = 0.0 ! ! A30 A(7,5,8) 108.4886 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) -173.9845 -DE/DX = 0.0 ! ! D2 D(15,1,2,13) -54.7377 -DE/DX = 0.0 ! ! D3 D(15,1,2,14) 61.7377 -DE/DX = 0.0 ! ! D4 D(16,1,2,3) -54.3989 -DE/DX = 0.0 ! ! D5 D(16,1,2,13) 64.8478 -DE/DX = 0.0 ! ! D6 D(16,1,2,14) -178.6768 -DE/DX = 0.0 ! ! D7 D(17,1,2,3) 66.553 -DE/DX = 0.0 ! ! D8 D(17,1,2,13) -174.2002 -DE/DX = 0.0 ! ! D9 D(17,1,2,14) -57.7248 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -64.0573 -DE/DX = 0.0 ! ! D11 D(1,2,3,11) 58.2217 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) 174.2735 -DE/DX = 0.0 ! ! D13 D(13,2,3,4) 176.0632 -DE/DX = 0.0 ! ! D14 D(13,2,3,11) -61.6578 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) 54.394 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) 60.6443 -DE/DX = 0.0 ! ! D17 D(14,2,3,11) -177.0767 -DE/DX = 0.0 ! ! D18 D(14,2,3,12) -61.0249 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -172.7134 -DE/DX = 0.0 ! ! D20 D(2,3,4,9) -52.6127 -DE/DX = 0.0 ! ! D21 D(2,3,4,10) 63.2141 -DE/DX = 0.0 ! ! D22 D(11,3,4,5) 65.1063 -DE/DX = 0.0 ! ! D23 D(11,3,4,9) -174.793 -DE/DX = 0.0 ! ! D24 D(11,3,4,10) -58.9662 -DE/DX = 0.0 ! ! D25 D(12,3,4,5) -51.7241 -DE/DX = 0.0 ! ! D26 D(12,3,4,9) 68.3766 -DE/DX = 0.0 ! ! D27 D(12,3,4,10) -175.7966 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 177.3891 -DE/DX = 0.0 ! ! D29 D(3,4,5,7) -62.5839 -DE/DX = 0.0 ! ! D30 D(3,4,5,8) 57.5692 -DE/DX = 0.0 ! ! D31 D(9,4,5,6) 57.281 -DE/DX = 0.0 ! ! D32 D(9,4,5,7) 177.3081 -DE/DX = 0.0 ! ! D33 D(9,4,5,8) -62.5389 -DE/DX = 0.0 ! ! D34 D(10,4,5,6) -58.3075 -DE/DX = 0.0 ! ! D35 D(10,4,5,7) 61.7195 -DE/DX = 0.0 ! ! D36 D(10,4,5,8) -178.1274 -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 0.787313D+00 0.200115D+01 0.667512D+01 x 0.686428D+00 0.174473D+01 0.581978D+01 y 0.156218D-01 0.397065D-01 0.132447D+00 z -0.385273D+00 -0.979266D+00 -0.326648D+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 0.544269D+02 0.806524D+01 0.897379D+01 aniso 0.107623D+02 0.159480D+01 0.177446D+01 xx 0.587738D+02 0.870938D+01 0.969050D+01 yx -0.320455D+01 -0.474865D+00 -0.528359D+00 yy 0.516863D+02 0.765912D+01 0.852192D+01 zx 0.362634D+01 0.537367D+00 0.597902D+00 zy -0.834281D+00 -0.123628D+00 -0.137554D+00 zz 0.528206D+02 0.782721D+01 0.870895D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.08799180 0.03530801 -0.16388201 6 2.53002179 -0.01960260 -1.34433845 6 4.72321900 -0.15322009 0.53044656 6 4.95880439 2.15009333 2.24524873 6 7.32847682 2.14965061 3.86757504 1 7.43032135 3.88630635 4.98601405 1 7.32899488 0.53452712 5.16281226 1 9.01771161 2.03667486 2.67687588 9 5.00848479 4.32247381 0.71017859 1 3.27830936 2.32729151 3.44947252 1 4.50424738 -1.85176754 1.70166284 1 6.47655616 -0.37805062 -0.55265088 9 2.69339693 -2.18446882 -2.87218677 1 2.78749379 1.61705763 -2.58582108 1 -1.52668078 -0.07348188 -1.64554251 1 -0.35094116 -1.57087538 1.11732746 1 -0.38822545 1.78742093 0.89580895 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.787313D+00 0.200115D+01 0.667512D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.787313D+00 0.200115D+01 0.667512D+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 0.544269D+02 0.806524D+01 0.897379D+01 aniso 0.107623D+02 0.159480D+01 0.177446D+01 xx 0.573970D+02 0.850535D+01 0.946348D+01 yx 0.231819D+01 0.343520D+00 0.382218D+00 yy 0.517274D+02 0.766521D+01 0.852869D+01 zx 0.441137D+01 0.653698D+00 0.727337D+00 zy 0.238407D+01 0.353282D+00 0.393080D+00 zz 0.541565D+02 0.802516D+01 0.892919D+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 R,S 2,4-difluoropentane C1\\0,1\C,-0.0981911479,-0.019859 1467,0.0014704505\C,0.0351560561,-0.0192958225,1.5156005908\C,1.467545 5954,0.0575971386,2.0433939398\C,2.3338981122,-1.144384505,1.683846847 7\C,3.6963532391,-1.1416814709,2.3570371717\H,4.2494279436,-2.04931972 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SOME PHYSICISTS WOULD PREFER TO COME BACK TO THE IDEA OF AN OBJECTIVE REAL WORLD WHOSE SMALLEST PARTS EXIST OBJECTIVELY IN THE SAME SENSE AS STONES OR TREES EXIST INDEPENDENTLY OF WHETHER WE OBSERVE THEM. THIS, HOWEVER, IS IMPOSSIBLE. -- WERNER HEISENBERG Job cpu time: 0 days 0 hours 9 minutes 50.4 seconds. Elapsed time: 0 days 0 hours 9 minutes 50.5 seconds. File lengths (MBytes): RWF= 37 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Fri Jan 17 19:13:47 2020.